Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6052. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_ GS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99811 -1.05596 -0.16244 C 1.71007 -1.55632 0.0361 C 0.63459 -0.67658 0.24106 C 0.86584 0.71345 0.2314 C 2.16022 1.20729 0.02856 C 3.22577 0.32481 -0.16213 H -0.97298 -1.14695 1.5742 H 3.82887 -1.74323 -0.31768 H 1.54175 -2.63154 0.03768 C -0.73125 -1.19711 0.48995 C -0.30503 1.64247 0.38435 H 2.33727 2.28219 0.01595 H 4.23184 0.71108 -0.31544 H -0.08031 2.68672 0.08728 O -1.32448 1.2601 -0.5468 S -2.01525 -0.27017 -0.4523 O -3.15664 -0.242 0.46391 H -0.83483 -2.26659 0.22964 H -0.71756 1.64072 1.41134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.112 estimate D2E/DX2 ! ! R14 R(10,16) 1.8427 estimate D2E/DX2 ! ! R15 R(10,18) 1.1056 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,19) 1.1067 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2461 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.854 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1832 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8028 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.013 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4202 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6628 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9083 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7736 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1371 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1476 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9935 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8586 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9583 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0303 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0107 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3701 estimate D2E/DX2 ! ! A20 A(3,10,16) 112.2992 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.7297 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.9296 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.6462 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.5136 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.4003 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.865 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5794 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.795 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.0061 estimate D2E/DX2 ! ! A30 A(15,11,19) 109.7217 estimate D2E/DX2 ! ! A31 A(11,15,16) 119.9106 estimate D2E/DX2 ! ! A32 A(10,16,15) 101.5523 estimate D2E/DX2 ! ! A33 A(10,16,17) 103.47 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.7517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1697 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8029 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8019 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.423 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8869 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6054 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0847 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6113 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.3141 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7563 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.3184 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4659 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.017 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.4677 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0495 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 101.407 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -136.8376 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -15.2067 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -77.5131 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 44.2423 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 165.8732 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1219 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6741 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.5441 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2519 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.932 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -50.1739 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 71.7168 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 13.5222 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 127.2803 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -110.829 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5678 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.7421 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2285 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4616 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -30.2186 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -144.025 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 92.3547 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -21.4517 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -154.7828 estimate D2E/DX2 ! ! D42 D(18,10,16,17) 91.4108 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 60.9673 estimate D2E/DX2 ! ! D44 D(14,11,15,16) -178.503 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -62.6425 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -20.8264 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 88.2004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998111 -1.055959 -0.162436 2 6 0 1.710065 -1.556321 0.036103 3 6 0 0.634591 -0.676584 0.241061 4 6 0 0.865837 0.713452 0.231403 5 6 0 2.160218 1.207290 0.028564 6 6 0 3.225766 0.324806 -0.162130 7 1 0 -0.972982 -1.146945 1.574204 8 1 0 3.828867 -1.743234 -0.317677 9 1 0 1.541746 -2.631537 0.037682 10 6 0 -0.731251 -1.197108 0.489948 11 6 0 -0.305032 1.642468 0.384349 12 1 0 2.337268 2.282193 0.015947 13 1 0 4.231839 0.711081 -0.315444 14 1 0 -0.080307 2.686724 0.087281 15 8 0 -1.324478 1.260099 -0.546801 16 16 0 -2.015248 -0.270166 -0.452295 17 8 0 -3.156640 -0.241996 0.463912 18 1 0 -0.834828 -2.266593 0.229637 19 1 0 -0.717563 1.640724 1.411340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396009 0.000000 3 C 2.427542 1.404489 0.000000 4 C 2.798663 2.429554 1.409173 0.000000 5 C 2.420918 2.800043 2.433449 1.400158 0.000000 6 C 1.399407 2.423899 2.807051 2.423877 1.396615 7 H 4.335179 3.119629 2.140748 2.940314 4.212881 8 H 1.089313 2.156251 3.413697 3.887974 3.407325 9 H 2.154876 1.088312 2.164748 3.418089 3.888339 10 C 3.788624 2.508990 1.482705 2.503552 3.788746 11 C 4.300144 3.796596 2.506277 1.502464 2.528521 12 H 3.407608 3.889470 3.421132 2.161592 1.089460 13 H 2.160538 3.409405 3.895575 3.410134 2.157818 14 H 4.852493 4.605592 3.441884 2.193117 2.685540 15 O 4.919008 4.180963 2.865208 2.387866 3.532271 16 S 5.082839 3.971232 2.769037 3.120192 4.455179 17 O 6.239856 5.059179 3.822560 4.140925 5.528014 18 H 4.038660 2.649230 2.165052 3.431171 4.591143 19 H 4.853360 4.243318 2.927079 2.181568 3.222043 6 7 8 9 10 6 C 0.000000 7 H 4.776023 0.000000 8 H 2.159795 5.195433 0.000000 9 H 3.408198 3.299814 2.479170 0.000000 10 C 4.289454 1.112008 4.663174 2.725554 0.000000 11 C 3.808071 3.105276 5.389336 4.668821 2.873327 12 H 2.156966 5.014470 4.305837 4.977758 4.663263 13 H 1.088529 5.840650 2.487178 4.305159 5.377927 14 H 4.070747 4.207710 5.922006 5.560343 3.958538 15 O 4.661273 3.227394 5.969043 4.868438 2.732148 16 S 5.282652 2.441671 6.028410 4.297483 1.842740 17 O 6.438035 2.611521 7.187622 5.288328 2.606804 18 H 4.832934 1.755152 4.724776 2.412081 1.105571 19 H 4.444918 2.804080 5.925428 5.024304 2.983696 11 12 13 14 15 11 C 0.000000 12 H 2.743486 0.000000 13 H 4.684057 2.483468 0.000000 14 H 1.108703 2.452224 4.760247 0.000000 15 O 1.432661 3.843143 5.588167 1.996317 0.000000 16 S 2.698700 5.067364 6.325162 3.574680 1.681608 17 O 3.418948 6.062609 7.490352 4.264162 2.575781 18 H 3.947832 5.549713 5.902099 5.012476 3.644197 19 H 1.106750 3.419151 5.323777 1.803703 2.085075 16 17 18 19 16 S 0.000000 17 O 1.463900 0.000000 18 H 2.417466 3.089448 0.000000 19 H 2.967932 3.223562 4.083785 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 2.980734 -0.948136 -0.189409 2 6 0 1.708774 -1.497559 -0.018837 3 6 0 0.603027 -0.661635 0.207314 4 6 0 0.787685 0.734814 0.247320 5 6 0 2.066225 1.278079 0.072279 6 6 0 3.162042 0.438588 -0.139793 7 1 0 -0.997359 -1.230963 1.510169 8 1 0 3.835110 -1.601665 -0.361287 9 1 0 1.576527 -2.577181 -0.055583 10 6 0 -0.746367 -1.235522 0.426866 11 6 0 -0.414680 1.618593 0.422394 12 1 0 2.207287 2.358061 0.098055 13 1 0 4.155690 0.863128 -0.271420 14 1 0 -0.222920 2.679389 0.163239 15 8 0 -1.414099 1.235039 -0.529742 16 16 0 -2.053924 -0.319671 -0.493572 17 8 0 -3.202116 -0.361136 0.413588 18 1 0 -0.812236 -2.298207 0.129126 19 1 0 -0.834226 1.567615 1.445271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4185967 0.6905621 0.5684855 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.632770269810 -1.791717701198 -0.357931287700 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 3.229114302158 -2.829976072643 -0.035596026399 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 1.139555421308 -1.250308460750 0.391765917216 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 1.488508530382 1.388597130270 0.467367383286 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.904599392452 2.415219785844 0.136586945614 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 5.975393568289 0.828811499191 -0.264170257551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.884735265618 -2.326182997771 2.853805371561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.247308508374 -3.026708867143 -0.682733692892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.979204361421 -4.870166059151 -0.105036632687 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 C10 Shell 10 SP 6 bf 28 - 31 -1.410430160424 -2.334797273795 0.806660779761 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 C11 Shell 11 SP 6 bf 32 - 35 -0.783631744610 3.058697320746 0.798209533570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.171167243388 4.456088599040 0.185297958236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.853116480396 1.631075461979 -0.512909547147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.421256830215 5.063311052821 0.308477719972 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 O15 Shell 15 SP 6 bf 39 - 42 -2.672260735830 2.333884729178 -1.001067226654 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.881353188220 -0.604090847909 -0.932715468881 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 O17 Shell 17 SP 6 bf 52 - 55 -6.051122663032 -0.682447506938 0.781568278655 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 H18 Shell 18 S 6 bf 56 - 56 -1.534904371988 -4.342981505920 0.244012919690 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 -1.576459399528 2.962362738764 2.731167062578 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 341.0666688591 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=1902523. 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) = -0.788702344678E-01 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11230 -1.07154 -1.00409 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00409 -0.98266 1 1 C 1S 0.03084 0.30215 -0.22927 -0.15384 0.35747 2 1PX -0.01766 -0.09682 0.04774 -0.06046 -0.04628 3 1PY 0.00772 0.06940 -0.04223 -0.11346 -0.02790 4 1PZ 0.00308 0.01924 -0.01024 0.00361 0.00555 5 2 C 1S 0.06075 0.31981 -0.18970 0.18540 0.29814 6 1PX -0.02554 0.00047 -0.04194 -0.16790 0.10225 7 1PY 0.02487 0.12437 -0.05126 -0.00262 0.00484 8 1PZ 0.00450 0.00710 0.00219 0.02799 -0.01732 9 3 C 1S 0.16182 0.36636 -0.05405 0.40521 -0.03680 10 1PX -0.04839 0.09409 -0.09512 -0.10378 0.07478 11 1PY 0.02252 0.06068 0.05189 -0.10685 -0.16876 12 1PZ 0.00184 -0.01201 0.01067 0.01593 -0.02847 13 4 C 1S 0.13837 0.38674 0.06257 -0.00689 -0.39685 14 1PX -0.04567 0.06098 -0.15194 -0.11128 0.00364 15 1PY -0.02792 -0.06367 0.06642 -0.16755 -0.10361 16 1PZ -0.00254 -0.01725 0.00573 0.01744 -0.01843 17 5 C 1S 0.04816 0.32922 -0.11859 -0.29845 -0.26231 18 1PX -0.02323 -0.03697 -0.06251 -0.06750 0.14747 19 1PY -0.01916 -0.11789 0.06663 0.03248 -0.03025 20 1PZ 0.00125 -0.00075 0.00872 0.01388 -0.02765 21 6 C 1S 0.02882 0.30160 -0.21282 -0.33313 0.10962 22 1PX -0.01752 -0.11329 0.04745 0.04894 0.05334 23 1PY -0.00498 -0.04304 0.04328 -0.01814 -0.15363 24 1PZ 0.00216 0.01495 -0.00570 -0.00781 -0.01728 25 7 H 1S 0.09896 0.02962 -0.00316 0.17469 -0.01939 26 8 H 1S 0.00656 0.08520 -0.07515 -0.05974 0.15280 27 9 H 1S 0.02074 0.09267 -0.06098 0.09865 0.12772 28 10 C 1S 0.23488 0.08872 -0.00191 0.43908 -0.02208 29 1PX -0.04806 0.10045 0.01275 0.11234 -0.00021 30 1PY 0.07127 0.02479 0.03135 0.01361 -0.02598 31 1PZ -0.03123 -0.00378 -0.00085 -0.01424 -0.01594 32 11 C 1S 0.15805 0.18679 0.35684 -0.10000 -0.26150 33 1PX -0.04322 0.04692 -0.10974 0.03405 -0.18840 34 1PY -0.07043 -0.05137 -0.06273 -0.03295 0.00347 35 1PZ -0.03865 -0.02784 -0.10837 0.04602 -0.06762 36 12 H 1S 0.01417 0.09822 -0.02470 -0.12507 -0.12709 37 13 H 1S 0.00589 0.08462 -0.06891 -0.13344 0.04508 38 14 H 1S 0.04244 0.07006 0.12982 -0.06351 -0.12510 39 15 O 1S 0.31770 0.08622 0.59058 -0.22830 0.42038 40 1PX 0.00154 0.07643 0.13974 -0.01520 -0.07406 41 1PY -0.12365 0.02165 -0.01137 -0.02586 -0.08723 42 1PZ 0.08762 0.03634 0.14007 -0.03895 -0.01484 43 16 S 1S 0.57437 -0.15513 -0.07977 0.02131 0.06549 44 1PX -0.07182 0.12572 0.19023 0.13912 0.07446 45 1PY 0.05969 0.00898 0.12900 -0.10041 0.12318 46 1PZ 0.23088 -0.07331 -0.07924 0.00427 -0.04553 47 1D 0 -0.01037 -0.00217 -0.01190 -0.00176 -0.01379 48 1D+1 -0.04490 0.02887 0.03579 0.02806 0.00938 49 1D-1 -0.00798 0.00336 0.00622 -0.00723 -0.00090 50 1D+2 0.02842 -0.01399 -0.02908 -0.00171 -0.02537 51 1D-2 0.00981 -0.00138 0.01286 -0.01702 0.01398 52 17 O 1S 0.47280 -0.25359 -0.32821 -0.18030 -0.13636 53 1PX 0.23060 -0.09119 -0.09276 -0.02290 -0.01862 54 1PY 0.01615 -0.00235 0.01625 -0.02174 0.02065 55 1PZ -0.14803 0.07371 0.08298 0.04210 0.01468 56 18 H 1S 0.08056 0.03123 -0.01726 0.19316 0.00581 57 19 H 1S 0.06924 0.06545 0.13100 -0.02712 -0.11040 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17379 0.28159 0.23898 -0.00882 -0.21957 2 1PX -0.10729 0.14775 0.04877 -0.15950 -0.08251 3 1PY -0.16598 0.07252 -0.05628 -0.24044 0.11954 4 1PZ 0.00817 -0.01869 -0.01236 0.01056 0.01784 5 2 C 1S 0.32157 -0.12994 -0.10627 0.29630 0.15558 6 1PX 0.07391 0.14234 0.21250 0.10418 -0.21884 7 1PY -0.00094 -0.05813 0.04913 -0.17987 0.00893 8 1PZ -0.01014 -0.02395 -0.03729 -0.02997 0.02804 9 3 C 1S 0.03628 -0.19468 -0.09649 -0.27789 0.12583 10 1PX 0.16233 -0.19862 -0.00244 0.06803 0.12728 11 1PY -0.00940 -0.07077 0.26421 -0.21014 -0.11527 12 1PZ -0.02006 0.03668 -0.00781 -0.03372 -0.05084 13 4 C 1S 0.06085 -0.17408 0.25677 -0.08901 -0.17724 14 1PX -0.13281 -0.18334 -0.07191 0.15282 -0.13970 15 1PY 0.02582 0.13278 -0.01078 0.31351 -0.07142 16 1PZ 0.02319 0.04220 0.02150 -0.00819 0.04298 17 5 C 1S -0.28276 -0.14751 -0.15916 0.29609 -0.08838 18 1PX -0.13762 0.12727 -0.20072 -0.07588 0.25643 19 1PY 0.02519 0.02428 -0.04844 0.17451 -0.01268 20 1PZ 0.02253 -0.01735 0.03229 0.02049 -0.03243 21 6 C 1S -0.28153 0.25240 -0.13753 -0.21487 0.20194 22 1PX 0.03516 0.12513 0.02713 -0.12412 0.07233 23 1PY -0.14748 -0.12665 -0.21035 0.13565 0.16087 24 1PZ -0.01315 -0.02609 -0.01486 0.02625 -0.00028 25 7 H 1S -0.11968 0.16412 -0.08369 0.03767 -0.18891 26 8 H 1S 0.08576 0.16988 0.14992 0.00685 -0.18705 27 9 H 1S 0.14053 -0.03237 -0.09219 0.23353 0.07975 28 10 C 1S -0.28639 0.31237 -0.14566 0.07591 -0.24474 29 1PX 0.05554 -0.08791 -0.14096 -0.16010 0.04928 30 1PY -0.01419 -0.04058 0.14327 -0.10422 0.12483 31 1PZ 0.02117 0.02606 -0.06545 -0.03028 -0.12455 32 11 C 1S 0.31617 0.32924 -0.01614 0.07257 0.21352 33 1PX 0.00072 -0.02272 0.18231 0.05144 -0.05784 34 1PY 0.03982 0.06794 -0.11721 0.11136 0.06485 35 1PZ 0.00540 0.05848 0.09850 0.03177 0.19051 36 12 H 1S -0.12241 -0.04090 -0.11564 0.23101 -0.02775 37 13 H 1S -0.13982 0.15258 -0.09409 -0.13354 0.17224 38 14 H 1S 0.15462 0.16838 -0.06453 0.10068 0.10417 39 15 O 1S -0.08374 -0.24311 -0.18643 -0.04584 -0.21340 40 1PX 0.12540 0.14190 -0.11609 -0.04447 -0.06440 41 1PY 0.17185 0.11875 -0.27788 -0.04804 -0.13053 42 1PZ 0.09450 0.11670 -0.06998 -0.01425 0.10090 43 16 S 1S -0.20814 0.00453 0.34662 0.20738 0.26402 44 1PX -0.19769 0.07301 0.12413 0.06905 0.00263 45 1PY -0.02253 -0.17526 0.07646 -0.03442 0.07853 46 1PZ 0.02451 0.07028 -0.03668 -0.00268 -0.03212 47 1D 0 0.01539 0.01136 -0.01277 -0.00284 -0.00539 48 1D+1 -0.03381 0.02108 0.01736 0.01344 -0.00242 49 1D-1 0.01239 -0.00378 -0.00399 -0.00722 0.01463 50 1D+2 0.02763 0.01450 -0.02149 -0.01443 -0.00335 51 1D-2 0.00175 -0.02550 0.01194 -0.00637 0.00879 52 17 O 1S 0.31526 -0.07371 -0.32430 -0.21802 -0.23228 53 1PX -0.00606 0.01693 0.07909 0.06255 0.10083 54 1PY 0.00097 -0.04314 0.02468 -0.01173 0.04705 55 1PZ -0.02634 0.02773 -0.04604 -0.02816 -0.09747 56 18 H 1S -0.12283 0.16056 -0.13171 0.10640 -0.16637 57 19 H 1S 0.13829 0.17870 0.00808 0.03656 0.21471 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.04048 -0.03236 0.00464 0.16904 -0.07552 2 1PX 0.23234 0.07055 -0.19027 0.19236 0.17190 3 1PY -0.16727 -0.12515 -0.21920 -0.15781 -0.13113 4 1PZ -0.03853 -0.05540 0.03267 -0.04178 0.03281 5 2 C 1S 0.03359 0.06290 0.04008 -0.15564 0.03946 6 1PX -0.04290 -0.01447 0.28511 -0.01583 -0.05063 7 1PY -0.25689 -0.15125 -0.05925 0.20957 -0.18662 8 1PZ 0.00865 -0.07690 -0.01954 0.01003 0.10816 9 3 C 1S 0.06681 0.03001 -0.05290 0.24021 -0.00063 10 1PX -0.20281 -0.05701 -0.09550 -0.11243 0.14562 11 1PY -0.07406 0.08333 0.21921 -0.03943 0.14492 12 1PZ 0.06869 -0.14528 0.09176 0.00677 0.18150 13 4 C 1S 0.06810 0.06451 -0.06230 -0.17874 0.13572 14 1PX -0.18136 -0.15370 -0.10710 0.11731 0.11786 15 1PY 0.12231 -0.03131 -0.21155 -0.14943 -0.12642 16 1PZ 0.08369 -0.16319 0.06369 -0.02183 0.10421 17 5 C 1S 0.03857 -0.00534 0.09328 0.15714 -0.03793 18 1PX 0.02201 0.05153 0.26978 0.03162 -0.09103 19 1PY 0.25996 0.11298 0.00573 0.28852 -0.05108 20 1PZ 0.02914 -0.08367 -0.01478 0.00831 0.08680 21 6 C 1S 0.03844 0.03725 -0.04106 -0.18076 0.02870 22 1PX 0.26518 0.15835 -0.17693 -0.04861 0.25161 23 1PY 0.10420 0.14045 0.23751 -0.03071 0.11482 24 1PZ -0.02728 -0.05754 0.05480 0.00393 0.02303 25 7 H 1S -0.01737 -0.19348 0.12512 -0.09559 0.23444 26 8 H 1S 0.20693 0.07688 -0.01289 0.26177 0.10792 27 9 H 1S 0.18178 0.13178 0.03171 -0.22684 0.15305 28 10 C 1S -0.01645 -0.08218 0.01182 -0.02107 -0.03934 29 1PX 0.26020 -0.05444 -0.08209 0.21048 -0.10968 30 1PY 0.06261 0.11480 0.22001 0.20518 -0.03510 31 1PZ 0.04481 -0.25870 0.16681 -0.08429 0.36902 32 11 C 1S -0.00199 -0.08251 -0.03519 -0.02650 -0.05991 33 1PX 0.21512 0.04228 -0.22889 -0.20738 -0.08372 34 1PY -0.12628 -0.14204 -0.26941 0.23071 0.03095 35 1PZ 0.12691 -0.41106 0.11726 0.02131 0.00699 36 12 H 1S 0.18615 0.07275 0.06734 0.28576 -0.06261 37 13 H 1S 0.20297 0.15521 -0.07085 -0.13248 0.20677 38 14 H 1S -0.06494 -0.06294 -0.23333 0.11954 -0.02286 39 15 O 1S 0.02302 -0.05567 -0.10692 -0.01669 0.07687 40 1PX -0.16800 0.41234 0.08620 -0.06396 -0.10216 41 1PY -0.25006 0.12047 -0.08071 0.18569 0.26324 42 1PZ -0.14118 0.01832 0.27510 0.09340 0.05616 43 16 S 1S -0.12123 0.11035 -0.11810 0.06876 0.00583 44 1PX -0.00269 0.05911 0.10615 -0.07567 -0.25220 45 1PY 0.25135 -0.26504 0.01270 -0.02643 -0.04565 46 1PZ -0.08079 0.01987 0.15004 0.01178 0.07930 47 1D 0 -0.02098 0.01045 0.01167 0.00636 0.02865 48 1D+1 -0.00668 -0.00283 0.02417 -0.00889 -0.03421 49 1D-1 0.00723 -0.00950 0.01142 0.01367 0.00069 50 1D+2 -0.02208 0.04962 -0.00458 0.02854 0.02121 51 1D-2 0.02575 -0.00801 0.00501 -0.01933 -0.00548 52 17 O 1S 0.18005 -0.05429 0.06898 -0.11637 -0.27327 53 1PX -0.13696 0.07110 -0.00750 0.09301 0.26054 54 1PY 0.11126 -0.13845 0.00751 0.01883 -0.02206 55 1PZ 0.05824 -0.04915 0.15393 -0.11961 -0.23400 56 18 H 1S -0.05805 -0.05861 -0.15603 -0.14325 -0.05397 57 19 H 1S 0.02636 -0.30180 0.12058 0.04626 -0.00099 16 17 18 19 20 O O O O O Eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 1 1 C 1S -0.01243 0.02844 0.00998 -0.05174 -0.00977 2 1PX 0.29837 -0.04586 0.06870 0.08021 -0.04357 3 1PY 0.03087 0.20750 0.19748 0.00703 -0.11333 4 1PZ -0.07267 0.05289 0.01825 -0.03030 -0.27536 5 2 C 1S -0.04051 0.06078 -0.01654 0.04922 -0.01520 6 1PX -0.23684 -0.14839 -0.07238 -0.09611 0.00362 7 1PY -0.16535 0.29221 -0.27694 -0.08015 0.07729 8 1PZ -0.02418 0.09680 0.03429 -0.01120 -0.25446 9 3 C 1S -0.02412 -0.00057 -0.02622 0.01219 -0.00072 10 1PX 0.06418 0.23613 -0.27863 0.05676 0.02319 11 1PY -0.07913 -0.19857 -0.19528 0.01761 0.06035 12 1PZ -0.10625 0.04132 0.09737 -0.03682 -0.22754 13 4 C 1S 0.04763 -0.04874 -0.04352 -0.02614 0.01227 14 1PX 0.24440 -0.06116 0.04730 0.22184 -0.01122 15 1PY 0.01811 0.19361 0.18866 -0.02992 -0.04265 16 1PZ -0.03157 0.02295 -0.03412 -0.06508 -0.32027 17 5 C 1S 0.07246 -0.00573 0.05242 -0.01908 -0.01850 18 1PX -0.21492 -0.12767 -0.04657 -0.15762 -0.02907 19 1PY -0.10454 0.35246 -0.21470 -0.05611 -0.05003 20 1PZ 0.02824 0.04504 -0.02050 -0.00093 -0.30903 21 6 C 1S -0.02556 -0.03127 0.04390 0.01000 -0.00797 22 1PX 0.03116 0.18963 -0.28549 0.14109 0.00145 23 1PY -0.10588 -0.20941 -0.19592 -0.01545 0.14077 24 1PZ -0.02045 -0.02403 0.03254 -0.04124 -0.28987 25 7 H 1S -0.17706 0.16706 0.05784 0.08198 0.11583 26 8 H 1S 0.15824 -0.10858 -0.04442 0.01905 0.05467 27 9 H 1S 0.12211 -0.16964 0.19007 0.08611 -0.05805 28 10 C 1S -0.03502 -0.04041 -0.00411 0.00846 0.02592 29 1PX -0.02241 -0.09802 0.28229 -0.20668 0.00531 30 1PY -0.16243 0.03467 0.29016 0.38294 -0.15408 31 1PZ -0.25368 0.25705 0.16203 0.05647 0.15118 32 11 C 1S -0.03671 -0.02603 -0.00608 -0.02915 0.02320 33 1PX -0.31081 0.01619 0.02121 -0.01707 -0.00670 34 1PY -0.22102 -0.24079 -0.03018 0.32471 0.10491 35 1PZ 0.17135 -0.11724 -0.18275 -0.01210 -0.14438 36 12 H 1S -0.06292 0.23609 -0.13455 -0.06005 -0.05445 37 13 H 1S -0.02108 0.05186 -0.22744 0.10092 0.06612 38 14 H 1S -0.24259 -0.15251 0.00352 0.21586 0.11397 39 15 O 1S -0.08110 -0.08535 -0.08687 -0.00036 -0.13119 40 1PX -0.00504 0.17988 0.13627 -0.07934 -0.05723 41 1PY -0.05782 -0.15274 -0.01821 0.00328 -0.10840 42 1PZ 0.40840 0.18472 0.09991 -0.06080 0.18407 43 16 S 1S -0.03813 -0.04578 -0.00224 -0.00083 -0.07183 44 1PX 0.06726 0.02998 -0.08408 0.33361 -0.06790 45 1PY -0.02065 0.05241 0.11338 -0.03145 0.29356 46 1PZ 0.08531 0.13870 0.05374 0.17692 0.08161 47 1D 0 -0.00864 0.02053 0.01112 0.04073 0.00731 48 1D+1 0.01418 -0.00688 -0.02443 0.05337 -0.01788 49 1D-1 0.02489 0.00903 0.02476 -0.01916 0.04536 50 1D+2 -0.01945 -0.00703 0.04179 -0.04744 -0.00809 51 1D-2 -0.00431 0.02492 0.00323 -0.02052 -0.03140 52 17 O 1S 0.03107 -0.03945 -0.09928 0.15565 -0.05051 53 1PX -0.00797 0.12065 0.12715 -0.01062 0.08836 54 1PY 0.00357 0.02529 0.13450 -0.04313 0.39553 55 1PZ 0.09621 0.08467 -0.12160 0.48241 -0.00185 56 18 H 1S 0.14426 -0.09598 -0.23846 -0.25810 0.08693 57 19 H 1S 0.17589 -0.08956 -0.13035 -0.02127 -0.09079 21 22 23 24 25 O O O O O Eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 1 1 C 1S 0.00368 -0.00868 0.02152 0.00481 -0.00648 2 1PX 0.28756 -0.20492 0.12570 -0.06781 0.05767 3 1PY -0.24429 -0.05708 0.07985 -0.26915 -0.01712 4 1PZ 0.15945 0.28158 0.00889 -0.09138 -0.03942 5 2 C 1S -0.04629 0.00404 -0.02033 0.00009 0.03594 6 1PX -0.15172 0.27459 -0.11368 0.02690 -0.11746 7 1PY 0.10599 0.04255 -0.08002 0.27925 0.06587 8 1PZ 0.24242 0.15318 0.01513 -0.06151 -0.05465 9 3 C 1S 0.02867 -0.01446 0.01864 0.00382 -0.02922 10 1PX 0.23509 -0.15030 0.06278 -0.06331 0.09056 11 1PY -0.08329 0.01097 0.06903 -0.31609 -0.07305 12 1PZ 0.12125 0.11524 -0.02761 -0.03750 -0.08476 13 4 C 1S -0.05277 0.04291 0.02490 0.00703 0.00337 14 1PX 0.01495 0.12429 -0.24513 0.05368 -0.03340 15 1PY -0.02677 0.03586 -0.06207 0.32622 0.09108 16 1PZ 0.06921 0.10102 0.07580 0.02294 0.07146 17 5 C 1S 0.02157 -0.03595 -0.00482 0.00055 0.01013 18 1PX 0.18327 -0.12288 0.22721 -0.06767 0.02804 19 1PY -0.20873 -0.02034 0.07288 -0.26850 -0.02739 20 1PZ 0.10387 0.22728 0.01685 -0.03043 0.07221 21 6 C 1S -0.03496 0.02049 0.00291 0.00586 -0.00296 22 1PX -0.13223 0.24255 -0.20292 0.03673 -0.02021 23 1PY 0.19389 0.04305 -0.07135 0.27976 0.02205 24 1PZ 0.22466 0.22556 0.07058 -0.05942 0.04464 25 7 H 1S 0.04756 -0.18200 -0.10366 -0.04341 0.03360 26 8 H 1S 0.28247 -0.14566 0.05470 0.10753 0.05306 27 9 H 1S -0.10027 -0.06025 0.06961 -0.23848 -0.02608 28 10 C 1S -0.05227 0.05726 -0.05885 0.01648 0.07808 29 1PX -0.06625 0.15375 -0.06754 0.16832 -0.24200 30 1PY -0.14632 -0.04465 -0.15731 0.11793 0.20336 31 1PZ 0.09544 -0.25403 -0.12321 -0.04014 -0.06887 32 11 C 1S 0.06887 -0.04317 0.00383 0.01404 -0.00402 33 1PX 0.05116 -0.03109 0.18465 0.10255 -0.00060 34 1PY 0.06963 0.09584 -0.03299 -0.16676 -0.17285 35 1PZ -0.18941 -0.15333 0.02253 0.11182 0.09891 36 12 H 1S -0.12930 -0.04424 0.08245 -0.23977 -0.02130 37 13 H 1S -0.07910 0.18364 -0.18192 0.12975 -0.01580 38 14 H 1S 0.12715 0.07055 0.00032 -0.14256 -0.17117 39 15 O 1S -0.11705 -0.07382 0.08121 0.09014 0.04443 40 1PX 0.27709 -0.05484 -0.13401 -0.02259 0.09208 41 1PY -0.27962 0.06198 0.13384 0.05776 0.35842 42 1PZ -0.00177 0.23082 -0.15545 -0.10433 -0.25265 43 16 S 1S 0.07794 -0.03316 -0.15484 -0.08985 0.07079 44 1PX 0.07625 0.03189 0.02160 -0.01719 0.04470 45 1PY 0.10111 0.14407 0.03839 -0.07902 -0.05702 46 1PZ -0.07703 0.12336 0.30266 0.13595 -0.04676 47 1D 0 -0.00542 0.01330 0.08385 0.03086 0.01212 48 1D+1 0.00346 -0.00618 -0.07332 -0.04604 0.05679 49 1D-1 0.00859 0.05209 -0.00455 -0.02467 0.04146 50 1D+2 -0.01417 0.00544 -0.02816 0.00582 0.07748 51 1D-2 0.02882 -0.07338 -0.03526 0.03058 -0.19409 52 17 O 1S 0.05731 -0.01902 -0.08765 -0.05616 0.02116 53 1PX -0.09147 0.10712 0.52947 0.27376 -0.20590 54 1PY 0.09110 0.37290 0.12055 -0.19651 0.63726 55 1PZ 0.06384 0.09103 0.33352 0.07393 -0.10227 56 18 H 1S 0.05680 0.10278 0.11392 -0.09083 -0.08971 57 19 H 1S -0.11625 -0.14114 -0.03430 0.07038 0.10025 26 27 28 29 30 O O O O V Eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 -0.00520 1 1 C 1S -0.00523 0.00089 0.00292 0.00767 0.00064 2 1PX -0.06226 0.03908 -0.07729 -0.01545 0.07658 3 1PY 0.02799 -0.01821 0.02488 -0.00443 -0.02812 4 1PZ -0.03670 0.27620 -0.44736 0.04029 0.49061 5 2 C 1S -0.02373 -0.00214 -0.00675 -0.01847 0.00296 6 1PX 0.09150 0.09275 0.01138 0.01177 -0.03834 7 1PY -0.05937 -0.02693 -0.00200 -0.00148 0.01229 8 1PZ -0.03486 0.55410 -0.00025 -0.15476 -0.22230 9 3 C 1S 0.00373 -0.00315 0.00357 0.00739 0.01569 10 1PX -0.05929 0.03416 0.06453 -0.07037 -0.06091 11 1PY 0.07036 -0.02685 -0.02350 -0.01264 0.02045 12 1PZ 0.03985 0.24866 0.46151 -0.13012 -0.27924 13 4 C 1S -0.07336 0.00883 0.01770 0.02363 0.00418 14 1PX 0.22756 -0.04979 0.05146 -0.03670 0.07330 15 1PY -0.15442 0.02783 -0.01529 0.01885 -0.01172 16 1PZ -0.01030 -0.26941 0.49310 -0.11503 0.48849 17 5 C 1S 0.02827 0.00467 -0.00606 0.00857 -0.01100 18 1PX -0.12690 -0.09135 0.01786 -0.00035 -0.03040 19 1PY 0.03127 0.02333 -0.00073 -0.00271 0.01445 20 1PZ 0.01246 -0.54339 0.03971 0.08535 -0.27433 21 6 C 1S -0.01859 -0.00037 0.00263 0.00168 0.00314 22 1PX 0.09572 -0.04060 -0.07383 0.03044 -0.03932 23 1PY -0.04944 0.01717 0.02691 -0.01030 0.01526 24 1PZ -0.06279 -0.27632 -0.43594 0.17126 -0.22521 25 7 H 1S -0.01192 -0.05190 -0.08505 0.09827 0.06371 26 8 H 1S -0.06042 -0.00136 -0.00301 -0.01187 0.00073 27 9 H 1S 0.03179 -0.00426 -0.00213 -0.00711 0.00037 28 10 C 1S -0.02455 -0.01489 -0.04160 -0.11648 0.01344 29 1PX 0.13258 0.02140 0.06416 0.23553 -0.03339 30 1PY -0.09488 -0.01405 -0.06326 -0.15638 0.03460 31 1PZ 0.02675 -0.04635 -0.04942 0.23641 0.00319 32 11 C 1S -0.00552 0.00921 -0.01209 0.02866 -0.05517 33 1PX -0.20387 -0.03163 0.01270 -0.10089 0.10585 34 1PY 0.05508 -0.06429 0.01085 -0.09686 0.06690 35 1PZ 0.16611 0.05532 -0.09640 -0.05158 0.09040 36 12 H 1S 0.03420 -0.00131 -0.00112 0.00095 -0.00198 37 13 H 1S 0.05740 0.00308 -0.00235 0.00498 -0.00269 38 14 H 1S -0.01834 -0.06877 0.02514 -0.08126 0.05427 39 15 O 1S -0.00965 0.00363 -0.01827 -0.06177 0.10125 40 1PX 0.56206 -0.05165 0.04841 -0.03426 0.06067 41 1PY -0.22352 0.12549 0.06815 0.24294 -0.15461 42 1PZ -0.45811 -0.06168 0.09144 0.01626 0.16595 43 16 S 1S -0.04337 0.08964 0.15219 0.38356 -0.06027 44 1PX 0.01112 0.01536 0.03763 -0.09611 -0.09409 45 1PY 0.04480 -0.04931 -0.04633 -0.04677 -0.24039 46 1PZ -0.02425 -0.07230 -0.09691 -0.45252 -0.18898 47 1D 0 0.04401 0.03118 0.03349 0.15514 0.01243 48 1D+1 -0.09929 0.01289 0.02244 0.01874 -0.02700 49 1D-1 -0.01706 0.01208 0.02910 0.05686 0.04813 50 1D+2 0.05408 -0.01433 -0.02665 -0.09788 -0.01333 51 1D-2 0.03605 -0.03689 -0.02436 -0.01093 0.01426 52 17 O 1S -0.01342 0.01367 0.02129 0.03092 0.01814 53 1PX 0.27524 -0.00296 -0.03138 0.07115 0.10768 54 1PY 0.12635 0.06706 0.06778 0.01021 0.12196 55 1PZ 0.03461 0.11431 0.15991 0.48776 0.02463 56 18 H 1S 0.05109 0.01255 0.03882 -0.00666 -0.03918 57 19 H 1S 0.23022 0.07540 -0.11089 0.01960 -0.07605 31 32 33 34 35 V V V V V Eigenvalues -- -0.00222 0.01035 0.03074 0.04479 0.08332 1 1 C 1S -0.00039 -0.00031 0.00749 -0.00514 -0.00018 2 1PX -0.00515 0.04420 -0.00155 0.01492 0.06529 3 1PY 0.00389 -0.01527 -0.00748 0.00471 -0.02438 4 1PZ -0.04065 0.27572 0.04704 0.02937 0.41689 5 2 C 1S 0.00876 0.00002 -0.04010 -0.00363 0.00459 6 1PX 0.06702 -0.02170 0.05896 0.01014 -0.06722 7 1PY -0.01989 0.01090 -0.03846 -0.00114 0.02402 8 1PZ 0.48371 -0.13007 0.08116 -0.00452 -0.39100 9 3 C 1S -0.00228 -0.02737 0.03305 -0.05389 -0.00154 10 1PX -0.08040 -0.00078 -0.03394 0.07705 0.04991 11 1PY 0.02539 -0.00029 -0.01097 0.02540 -0.02959 12 1PZ -0.46358 -0.13593 -0.17043 -0.03885 0.37959 13 4 C 1S -0.00457 0.01281 0.01049 0.03365 -0.01661 14 1PX -0.00096 0.02673 0.00192 -0.02731 -0.04869 15 1PY 0.00453 -0.01303 -0.01663 0.02048 -0.00184 16 1PZ -0.00650 0.27005 -0.04724 0.00360 -0.34381 17 5 C 1S 0.00504 0.01100 -0.01327 -0.01198 0.01570 18 1PX 0.06937 -0.02509 0.04104 0.02030 0.04566 19 1PY -0.02398 0.00194 -0.00124 0.00719 -0.02642 20 1PZ 0.47964 -0.09131 0.14938 0.02650 0.38634 21 6 C 1S -0.00161 -0.00260 0.00304 0.00217 -0.00536 22 1PX -0.06843 -0.02298 -0.02506 -0.00943 -0.05908 23 1PY 0.02454 0.00792 0.00608 0.00718 0.01751 24 1PZ -0.44937 -0.16268 -0.15560 -0.04050 -0.41187 25 7 H 1S 0.08261 -0.01329 -0.01810 0.05266 -0.06727 26 8 H 1S 0.00135 0.00015 -0.01200 0.00050 -0.00022 27 9 H 1S 0.00096 -0.00305 -0.00277 0.00244 -0.00261 28 10 C 1S 0.05483 -0.02023 -0.20178 -0.10078 0.02149 29 1PX -0.08754 0.05360 0.30354 0.19936 -0.04145 30 1PY 0.06326 -0.05846 -0.23793 -0.12282 0.03114 31 1PZ -0.03773 0.02425 0.22752 0.13340 -0.01947 32 11 C 1S 0.02050 0.05289 -0.06981 -0.01441 0.05585 33 1PX -0.03877 -0.14795 0.14725 -0.01512 -0.07826 34 1PY -0.01583 -0.06911 0.06228 0.01687 -0.05708 35 1PZ -0.03402 -0.13032 0.12197 0.01367 -0.09529 36 12 H 1S -0.00279 0.00133 0.00258 0.00005 0.00009 37 13 H 1S 0.00102 0.00233 -0.00276 -0.00544 0.00466 38 14 H 1S -0.00034 -0.05404 -0.00045 -0.01575 0.00404 39 15 O 1S -0.02444 -0.17129 0.09427 -0.03064 -0.02101 40 1PX -0.01997 0.05441 0.08431 -0.10848 -0.11238 41 1PY -0.01100 0.31633 0.00330 0.13990 -0.06713 42 1PZ 0.00727 -0.20292 0.00479 0.05852 -0.07271 43 16 S 1S -0.05910 0.14037 0.19654 -0.02398 -0.04135 44 1PX -0.08336 0.09372 0.06593 0.72953 -0.02024 45 1PY 0.10178 0.56730 -0.33964 -0.05956 -0.08366 46 1PZ -0.17964 0.26610 0.52521 -0.15551 -0.01664 47 1D 0 0.02952 0.02025 -0.07646 0.02706 -0.03084 48 1D+1 -0.01865 0.06734 0.09220 -0.33584 -0.00689 49 1D-1 -0.02064 -0.08493 0.09615 0.04254 -0.01578 50 1D+2 0.01871 0.05061 -0.11242 0.18253 -0.04071 51 1D-2 -0.00262 -0.02198 0.05410 0.00786 0.00504 52 17 O 1S 0.01964 -0.04040 -0.09628 0.16738 0.00474 53 1PX 0.09771 -0.18308 -0.31065 0.17622 0.02386 54 1PY -0.03864 -0.26467 0.12797 0.02559 0.03369 55 1PZ 0.01562 0.00029 0.03345 -0.30001 -0.00444 56 18 H 1S -0.01915 0.05376 -0.03316 -0.01961 0.01493 57 19 H 1S -0.00624 -0.01080 0.02559 -0.02307 0.04934 36 37 38 39 40 V V V V V Eigenvalues -- 0.11278 0.12338 0.13329 0.15698 0.16407 1 1 C 1S -0.03653 0.06587 -0.04457 0.07427 -0.00684 2 1PX 0.08690 -0.10234 0.13171 0.03251 0.24759 3 1PY 0.04375 0.01374 0.18381 0.16998 -0.01724 4 1PZ 0.03484 0.03872 -0.01755 -0.00239 -0.03641 5 2 C 1S -0.00606 0.04880 0.10762 -0.03599 -0.04115 6 1PX 0.08594 -0.20283 0.03282 0.03663 0.38831 7 1PY 0.01538 0.07180 0.16228 0.12469 -0.15772 8 1PZ -0.06995 0.00924 0.01540 0.01421 -0.08099 9 3 C 1S -0.04697 0.10466 -0.20420 0.37102 0.32229 10 1PX 0.24255 -0.28467 0.29845 -0.20483 0.10206 11 1PY 0.13648 0.09256 0.33774 0.32609 -0.23603 12 1PZ 0.05796 0.10110 -0.05447 0.01934 -0.00522 13 4 C 1S -0.05752 0.14646 0.13399 -0.33966 0.25873 14 1PX 0.20491 -0.34145 -0.06765 0.30938 0.04248 15 1PY 0.02684 0.29759 0.32768 0.28490 0.21915 16 1PZ -0.17638 -0.03258 0.05545 0.01171 0.00155 17 5 C 1S -0.07410 -0.03214 -0.09789 0.03910 -0.01987 18 1PX 0.18298 -0.13183 0.07980 0.05348 0.29825 19 1PY 0.03639 0.08590 0.13369 0.13335 0.05200 20 1PZ 0.05699 0.07375 -0.02106 -0.02178 -0.04450 21 6 C 1S -0.02801 0.07842 0.00356 -0.08058 0.03240 22 1PX 0.04388 -0.13672 -0.01867 0.05143 0.18144 23 1PY 0.00025 0.12780 0.17135 0.15855 -0.03101 24 1PZ -0.06175 -0.00107 0.02095 0.00978 -0.02958 25 7 H 1S 0.02142 -0.07260 0.06225 -0.11484 0.11614 26 8 H 1S -0.01458 0.07416 0.06376 0.01694 -0.24340 27 9 H 1S 0.05053 0.00834 0.11727 0.20047 -0.07941 28 10 C 1S 0.12003 -0.11220 0.14977 -0.13246 -0.01699 29 1PX 0.15967 -0.22169 0.37571 -0.19149 -0.14310 30 1PY 0.14081 -0.08861 0.21468 -0.03854 -0.17851 31 1PZ -0.07254 0.07855 -0.08062 0.14306 -0.10450 32 11 C 1S -0.09019 -0.32105 -0.06724 0.19339 -0.07164 33 1PX 0.50330 -0.14129 -0.32886 0.12539 -0.13153 34 1PY 0.11383 0.39425 0.10932 -0.10939 0.17676 35 1PZ 0.27269 0.22913 -0.08849 -0.13396 -0.06328 36 12 H 1S -0.00621 -0.07896 -0.09372 -0.20982 -0.07840 37 13 H 1S -0.05104 0.02286 -0.08334 -0.05102 -0.22193 38 14 H 1S -0.11560 -0.08397 -0.02067 -0.11902 -0.11855 39 15 O 1S 0.10183 0.03982 -0.03299 -0.01910 -0.01461 40 1PX 0.28272 0.21004 -0.06936 -0.07865 0.01710 41 1PY 0.15751 0.04318 -0.09110 0.00631 -0.02683 42 1PZ 0.27761 0.13001 -0.10594 -0.03568 -0.00374 43 16 S 1S 0.05581 0.02975 -0.01279 -0.00701 -0.00685 44 1PX -0.02792 0.01863 -0.07496 0.04538 -0.00059 45 1PY 0.22820 0.11674 -0.10319 -0.02894 0.02121 46 1PZ -0.06955 -0.02452 0.04112 0.00443 -0.00897 47 1D 0 0.11487 0.07069 -0.08545 0.00812 -0.04202 48 1D+1 0.07343 0.00947 0.02569 -0.05238 -0.02418 49 1D-1 0.04734 0.00178 0.01422 -0.01616 -0.05865 50 1D+2 0.16932 0.06741 -0.04485 -0.06794 -0.03481 51 1D-2 -0.09602 -0.00940 0.07286 0.04337 -0.01517 52 17 O 1S -0.00160 0.00156 -0.01687 0.00787 0.00147 53 1PX 0.00501 -0.01079 -0.00493 -0.00447 0.00471 54 1PY -0.10357 -0.03561 0.03814 0.02203 0.00177 55 1PZ 0.02829 0.00025 0.03090 -0.02484 -0.00018 56 18 H 1S 0.08369 0.03643 0.11717 0.11975 -0.22363 57 19 H 1S 0.04437 0.01250 0.01384 0.02888 0.08754 41 42 43 44 45 V V V V V Eigenvalues -- 0.16872 0.17351 0.17571 0.18314 0.19026 1 1 C 1S 0.10954 0.20932 -0.10608 0.12843 -0.18131 2 1PX 0.15405 -0.12420 0.34000 -0.11468 0.11901 3 1PY 0.46831 0.17629 0.12221 -0.02392 0.04868 4 1PZ 0.00577 0.02801 -0.05182 0.01130 -0.01958 5 2 C 1S -0.00728 0.09863 0.26432 -0.21520 0.17586 6 1PX 0.23898 -0.31770 0.21306 0.04879 0.10057 7 1PY 0.05447 0.11729 0.19530 -0.24658 0.10637 8 1PZ -0.04369 0.05998 -0.01023 -0.00451 -0.00019 9 3 C 1S -0.02578 -0.30006 -0.08120 0.08535 -0.09742 10 1PX 0.02443 -0.30931 -0.13079 0.17358 -0.08744 11 1PY -0.23906 -0.07299 -0.08067 -0.25503 -0.03527 12 1PZ 0.00348 0.04094 -0.01456 -0.09145 -0.01686 13 4 C 1S -0.01092 0.35485 0.00754 0.19966 -0.04809 14 1PX -0.07874 0.28944 -0.17738 0.13777 -0.09996 15 1PY -0.25944 -0.10773 -0.08559 -0.02377 -0.14890 16 1PZ -0.01550 -0.03889 0.00751 0.00382 0.07886 17 5 C 1S -0.04435 -0.09561 0.25265 -0.26321 0.01077 18 1PX -0.31143 0.40957 0.06017 -0.00237 -0.13804 19 1PY 0.15774 0.04370 -0.21714 0.20221 -0.09339 20 1PZ 0.06111 -0.06568 -0.01459 0.00191 -0.00574 21 6 C 1S -0.08118 -0.20303 -0.13833 0.12902 0.03938 22 1PX -0.13319 0.22178 0.26453 -0.15759 -0.03374 23 1PY 0.52551 0.13396 -0.04345 0.15317 -0.02653 24 1PZ 0.04677 -0.02444 -0.04372 0.03545 0.01115 25 7 H 1S 0.08461 -0.05029 -0.32387 -0.35847 -0.06286 26 8 H 1S 0.08418 0.04813 -0.12656 -0.02555 0.08031 27 9 H 1S 0.11162 0.00304 -0.00212 -0.08144 -0.02939 28 10 C 1S 0.02359 0.03233 -0.00624 0.00289 0.00661 29 1PX -0.02318 -0.03074 -0.07270 -0.06453 -0.01610 30 1PY -0.11433 -0.08075 0.15635 0.29141 0.03916 31 1PZ -0.08780 0.01835 0.27678 0.31262 0.04593 32 11 C 1S -0.00677 -0.06204 -0.03344 -0.05929 -0.08994 33 1PX 0.05990 0.02491 -0.07628 -0.02319 0.23326 34 1PY -0.07579 -0.02616 -0.04513 -0.02508 0.26124 35 1PZ 0.05612 -0.08692 0.17414 -0.07777 -0.45164 36 12 H 1S -0.10113 -0.01986 0.00193 0.01139 0.11032 37 13 H 1S -0.01450 -0.11067 -0.13234 -0.01726 0.00697 38 14 H 1S 0.09189 0.05055 0.14438 0.04549 -0.33679 39 15 O 1S 0.00980 -0.00544 0.01327 -0.00649 -0.01186 40 1PX 0.01969 -0.00412 0.02442 -0.02410 -0.03378 41 1PY 0.01499 0.00102 0.00956 -0.01592 -0.00482 42 1PZ 0.02002 0.00618 0.00301 -0.00609 0.04778 43 16 S 1S 0.00340 0.00132 0.00174 -0.01528 -0.00692 44 1PX -0.00166 0.00744 0.01452 0.01623 0.00984 45 1PY 0.02600 0.00046 -0.00594 -0.02452 -0.01302 46 1PZ -0.00254 0.00035 -0.00654 -0.02441 -0.01793 47 1D 0 0.00473 -0.00075 0.12388 0.12609 -0.04224 48 1D+1 0.00765 -0.01363 0.02424 0.02684 -0.03855 49 1D-1 -0.00526 -0.00270 0.02014 0.00303 0.01592 50 1D+2 0.02183 -0.01427 0.02564 -0.00385 -0.06587 51 1D-2 -0.06809 0.00368 0.04639 0.08681 0.10775 52 17 O 1S -0.00039 0.00113 0.00411 0.01010 0.00534 53 1PX 0.00102 -0.00133 -0.00658 0.00615 0.00787 54 1PY -0.01852 0.00050 0.00567 0.01891 0.02118 55 1PZ 0.00197 -0.00304 -0.01608 -0.02558 -0.00621 56 18 H 1S -0.17847 -0.11042 0.26422 0.37285 0.04766 57 19 H 1S -0.03350 0.13757 -0.17188 0.10360 0.55219 46 47 48 49 50 V V V V V Eigenvalues -- 0.19521 0.19905 0.20428 0.20776 0.20997 1 1 C 1S 0.40794 0.14324 -0.06258 0.00033 -0.01818 2 1PX -0.05375 0.04120 -0.06461 -0.01401 -0.02841 3 1PY 0.05446 -0.05795 0.08105 0.00492 0.05315 4 1PZ 0.01085 -0.00896 0.01545 0.00215 0.01093 5 2 C 1S -0.24800 -0.07375 -0.30720 0.01327 0.02592 6 1PX -0.12890 -0.03397 0.14762 -0.02020 0.01271 7 1PY -0.10470 -0.00857 0.26259 -0.03383 -0.00049 8 1PZ 0.01432 0.00189 -0.01016 0.00235 -0.01412 9 3 C 1S -0.01340 0.06723 0.10917 -0.03334 0.01600 10 1PX 0.16139 0.03354 0.04595 0.05323 -0.10583 11 1PY -0.08173 0.03924 -0.10237 0.03537 -0.08950 12 1PZ -0.03032 0.00669 -0.01428 -0.00911 0.05880 13 4 C 1S -0.03107 -0.08123 0.07577 0.00049 0.03532 14 1PX -0.20570 -0.10804 -0.00387 -0.01805 0.05169 15 1PY -0.08740 0.08356 0.13751 -0.00977 -0.03036 16 1PZ 0.03359 0.03280 0.00488 0.01198 -0.03309 17 5 C 1S 0.31479 0.15692 -0.20989 0.05134 -0.11612 18 1PX 0.05294 0.00330 0.11102 0.01045 -0.01778 19 1PY -0.10227 -0.01177 -0.34187 0.04238 -0.09881 20 1PZ -0.01735 -0.00373 -0.03103 -0.00308 0.00537 21 6 C 1S -0.39214 -0.08415 -0.20626 -0.03461 0.07607 22 1PX 0.08443 0.04133 -0.06806 -0.02318 0.09632 23 1PY 0.04753 -0.01540 -0.06148 -0.02845 0.09255 24 1PZ -0.00782 -0.00613 0.00649 0.00314 -0.01227 25 7 H 1S 0.06081 0.20823 -0.04544 -0.07284 0.44250 26 8 H 1S -0.25176 -0.17505 0.12669 0.01192 0.06485 27 9 H 1S 0.08226 0.04239 0.48276 -0.03476 -0.03314 28 10 C 1S -0.04119 -0.17131 0.01746 0.15666 -0.36100 29 1PX 0.05047 0.02344 -0.05071 0.01512 -0.04843 30 1PY 0.12809 0.05924 -0.03099 -0.05549 0.19581 31 1PZ -0.02463 -0.11210 0.02680 -0.03174 -0.26969 32 11 C 1S 0.12900 -0.42638 -0.07800 0.11062 0.07381 33 1PX 0.01074 0.03901 -0.06804 -0.04334 0.00019 34 1PY 0.24877 -0.26366 -0.00163 0.09457 0.02089 35 1PZ -0.02900 -0.16456 0.00350 -0.03532 0.07442 36 12 H 1S -0.14844 -0.13052 0.44023 -0.07004 0.17435 37 13 H 1S 0.22758 0.04087 0.22701 0.05560 -0.17004 38 14 H 1S -0.30207 0.46643 0.05160 -0.13895 -0.05637 39 15 O 1S 0.00204 -0.00227 -0.00253 0.00354 -0.00632 40 1PX -0.00262 0.00162 0.00802 -0.02408 0.01400 41 1PY -0.00499 -0.00973 -0.01504 -0.10419 0.07031 42 1PZ 0.00243 0.02177 -0.00118 -0.05601 -0.01630 43 16 S 1S -0.00120 -0.00957 -0.00465 -0.04790 -0.00217 44 1PX -0.00977 0.00686 0.00394 0.01016 0.00271 45 1PY -0.01193 0.00758 0.00339 -0.00317 0.02536 46 1PZ -0.00851 0.01794 -0.00013 0.06301 0.04116 47 1D 0 -0.09304 0.14003 0.07271 0.72714 0.19756 48 1D+1 -0.00194 0.04088 0.00136 -0.03856 -0.10875 49 1D-1 -0.02737 0.19588 -0.01137 0.35226 0.13013 50 1D+2 0.00392 0.04279 -0.02234 -0.35621 -0.14834 51 1D-2 0.09611 -0.15275 -0.03551 -0.18977 0.43286 52 17 O 1S -0.00104 -0.00034 0.00216 0.00949 -0.01124 53 1PX 0.00973 -0.01220 -0.00409 -0.06258 -0.06305 54 1PY 0.02386 -0.05181 -0.00560 -0.06962 0.05224 55 1PZ 0.01674 -0.02618 -0.01500 -0.15909 -0.03639 56 18 H 1S 0.12424 0.13131 -0.04842 -0.15352 0.30684 57 19 H 1S -0.03897 0.39452 0.02572 -0.04546 -0.11237 51 52 53 54 55 V V V V V Eigenvalues -- 0.21368 0.21501 0.21778 0.22141 0.23001 1 1 C 1S -0.05278 -0.32963 -0.06669 0.10200 0.00208 2 1PX 0.01491 -0.28096 -0.20521 -0.25375 -0.00975 3 1PY 0.00146 0.26758 -0.18379 0.20457 0.00803 4 1PZ -0.00160 0.05912 0.02220 0.05101 0.00246 5 2 C 1S 0.00724 -0.00437 -0.32445 -0.03729 -0.01468 6 1PX 0.03075 0.16622 -0.02817 -0.07534 0.00951 7 1PY -0.00559 -0.12808 0.25845 -0.31142 -0.01547 8 1PZ -0.00824 -0.03383 0.01800 -0.00313 -0.00416 9 3 C 1S -0.00358 0.08266 -0.06765 0.11684 0.03708 10 1PX 0.06977 0.03788 0.06974 0.17353 0.00909 11 1PY 0.03331 -0.13488 -0.12996 0.14543 0.00263 12 1PZ 0.00079 -0.01160 -0.02010 -0.02866 0.00294 13 4 C 1S -0.00761 0.07498 0.00917 -0.18174 -0.00668 14 1PX -0.01366 -0.03298 -0.11069 -0.13789 0.01051 15 1PY 0.02249 -0.00134 -0.14955 0.12437 0.02002 16 1PZ -0.00824 0.00354 0.01295 0.03289 0.00350 17 5 C 1S 0.09426 0.22415 0.19600 0.04311 -0.01009 18 1PX 0.05787 0.18875 -0.07736 -0.08594 0.00349 19 1PY 0.10980 0.10813 0.14658 -0.33420 -0.00985 20 1PZ -0.00060 -0.02471 0.01751 -0.00339 -0.00190 21 6 C 1S -0.10206 -0.18246 0.30507 -0.02019 -0.00367 22 1PX -0.12186 0.03976 0.28201 0.35191 0.00322 23 1PY -0.11525 -0.20470 -0.04244 0.19645 0.00501 24 1PZ 0.01201 -0.01652 -0.04636 -0.04377 0.00015 25 7 H 1S -0.10872 0.07458 -0.03576 -0.11437 -0.08582 26 8 H 1S 0.02408 0.55343 0.08944 0.20376 0.00819 27 9 H 1S 0.00251 -0.10073 0.43331 -0.22854 0.00320 28 10 C 1S 0.21612 -0.12554 0.05307 0.15258 0.10984 29 1PX -0.02974 -0.02108 0.01310 0.03154 -0.07933 30 1PY -0.09122 0.06928 0.00588 -0.06561 -0.08867 31 1PZ -0.03828 -0.00308 0.00654 0.03695 0.01723 32 11 C 1S -0.14227 -0.01857 -0.00150 -0.08053 0.05036 33 1PX 0.04548 -0.03627 0.02286 0.01129 -0.03953 34 1PY -0.10487 0.02487 0.03553 -0.02934 -0.00203 35 1PZ 0.03842 0.00287 -0.01587 -0.02921 -0.02515 36 12 H 1S -0.17320 -0.26596 -0.23792 0.24619 0.01492 37 13 H 1S 0.21067 0.16009 -0.41570 -0.32118 -0.00169 38 14 H 1S 0.16851 0.01093 -0.02408 0.05440 -0.02913 39 15 O 1S -0.00804 0.00175 0.00230 0.00023 -0.01310 40 1PX 0.03665 -0.00063 -0.00033 -0.00071 -0.05216 41 1PY 0.12848 -0.02272 0.00309 0.00445 0.01326 42 1PZ 0.05353 -0.00755 0.00961 0.01957 -0.08099 43 16 S 1S 0.02116 -0.00387 -0.00120 0.00245 -0.01774 44 1PX -0.00678 0.00304 -0.00175 -0.00261 0.00639 45 1PY 0.04199 -0.00781 -0.00064 -0.00220 0.03155 46 1PZ -0.01018 0.00019 -0.00422 -0.00763 -0.02054 47 1D 0 0.20937 -0.06192 0.04219 0.07526 -0.14203 48 1D+1 -0.07969 0.02623 0.01344 0.02315 0.28366 49 1D-1 -0.26483 0.05004 -0.02964 -0.11777 0.74853 50 1D+2 -0.06570 0.04563 0.00660 0.01981 0.38466 51 1D-2 0.70937 -0.11899 0.06332 0.06312 0.33798 52 17 O 1S -0.00825 0.00097 0.00082 0.00097 0.01091 53 1PX -0.05228 0.01125 -0.00093 -0.00268 0.06801 54 1PY 0.12638 -0.02101 0.01219 0.01993 -0.03942 55 1PZ -0.00597 0.00685 -0.00336 -0.00318 0.03781 56 18 H 1S -0.21188 0.13132 -0.04296 -0.12024 -0.12048 57 19 H 1S 0.06382 -0.00191 0.02188 0.07100 -0.02042 56 57 V V Eigenvalues -- 0.23415 0.26621 1 1 C 1S -0.00938 -0.00123 2 1PX 0.02626 0.00212 3 1PY -0.00550 0.00011 4 1PZ -0.00436 -0.00037 5 2 C 1S 0.03046 0.00462 6 1PX 0.00003 -0.00082 7 1PY 0.02458 0.00377 8 1PZ 0.00153 0.00065 9 3 C 1S -0.00526 -0.00281 10 1PX -0.05777 -0.01016 11 1PY 0.00112 0.00303 12 1PZ 0.00738 0.00016 13 4 C 1S 0.00990 -0.00221 14 1PX 0.02792 0.00118 15 1PY -0.01010 0.00041 16 1PZ 0.00851 -0.00346 17 5 C 1S -0.01815 -0.00025 18 1PX 0.00322 0.00033 19 1PY 0.01168 -0.00028 20 1PZ -0.00320 0.00049 21 6 C 1S 0.00319 -0.00014 22 1PX -0.02204 -0.00066 23 1PY -0.00394 -0.00044 24 1PZ 0.00402 0.00001 25 7 H 1S 0.10844 0.02918 26 8 H 1S -0.01235 -0.00033 27 9 H 1S -0.00405 -0.00125 28 10 C 1S -0.13776 -0.05256 29 1PX 0.06701 0.04220 30 1PY -0.06588 -0.02708 31 1PZ -0.02970 0.01020 32 11 C 1S 0.09517 -0.03165 33 1PX -0.04310 0.02471 34 1PY 0.04333 -0.00762 35 1PZ -0.09754 0.04020 36 12 H 1S 0.00576 -0.00042 37 13 H 1S 0.01461 0.00058 38 14 H 1S -0.08633 0.01721 39 15 O 1S 0.01886 -0.01717 40 1PX -0.13640 0.06138 41 1PY -0.14961 0.09034 42 1PZ -0.02126 0.00459 43 16 S 1S -0.02102 -0.06368 44 1PX 0.02384 0.21981 45 1PY -0.13825 0.04425 46 1PZ 0.04147 -0.11277 47 1D 0 0.44296 -0.12849 48 1D+1 0.45037 0.72102 49 1D-1 -0.35246 -0.07233 50 1D+2 0.57505 -0.48216 51 1D-2 -0.00971 0.04922 52 17 O 1S 0.00240 0.13065 53 1PX 0.00257 0.26671 54 1PY 0.05307 0.02453 55 1PZ -0.01230 -0.21282 56 18 H 1S 0.02866 0.00890 57 19 H 1S 0.00598 -0.00378 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX 0.05747 1.02329 3 1PY -0.03979 -0.04427 1.00375 4 1PZ -0.01168 -0.00963 0.00846 0.97841 5 2 C 1S 0.29230 -0.45488 -0.18552 0.06093 1.10869 6 1PX 0.44312 -0.50175 -0.27396 0.17098 -0.00898 7 1PY 0.20257 -0.27231 -0.01155 0.00480 -0.06740 8 1PZ -0.05971 0.17167 0.00451 0.64674 -0.00387 9 3 C 1S -0.00348 0.01915 -0.00174 -0.00398 0.29878 10 1PX 0.00076 0.00375 0.00633 0.00108 0.37396 11 1PY 0.00212 -0.02324 0.00605 0.00323 -0.28993 12 1PZ 0.00061 -0.00283 -0.00056 0.00180 -0.07918 13 4 C 1S -0.02414 0.01007 -0.01089 -0.00596 -0.00729 14 1PX -0.01419 -0.00916 -0.01440 -0.04645 -0.00005 15 1PY 0.00839 -0.01245 -0.01204 0.01357 0.01137 16 1PZ 0.00289 -0.05027 0.02139 -0.31874 0.00059 17 5 C 1S 0.00144 0.00843 -0.00651 0.00074 -0.02247 18 1PX 0.00066 0.00719 -0.02015 -0.00415 -0.00160 19 1PY 0.01076 0.00935 0.01814 -0.00069 0.01607 20 1PZ 0.00064 0.00139 0.00261 0.01186 0.00166 21 6 C 1S 0.28973 0.05514 0.48822 0.01853 0.00148 22 1PX -0.07165 0.10274 -0.09727 0.08224 0.00951 23 1PY -0.48654 -0.10299 -0.63139 -0.05661 0.00568 24 1PZ -0.01541 0.08129 -0.05659 0.64220 -0.00086 25 7 H 1S -0.00093 0.00036 0.00055 -0.00569 0.01620 26 8 H 1S 0.57069 0.62626 -0.47984 -0.12592 -0.01935 27 9 H 1S -0.01550 0.01526 0.00310 -0.00130 0.56956 28 10 C 1S 0.02445 -0.03464 -0.01281 0.01091 -0.01946 29 1PX 0.03556 -0.05114 -0.02023 -0.00495 -0.02917 30 1PY 0.00911 -0.01545 -0.00504 0.00846 0.01543 31 1PZ -0.00851 0.00932 0.00537 -0.02038 0.01001 32 11 C 1S 0.00424 -0.00063 -0.00106 0.01035 0.01972 33 1PX 0.00644 -0.00372 0.00180 -0.01328 0.03197 34 1PY -0.00707 0.00076 -0.00130 -0.01431 -0.02332 35 1PZ -0.00169 0.00269 -0.00033 0.00767 -0.00036 36 12 H 1S 0.04405 0.00611 0.06316 0.00384 0.00871 37 13 H 1S -0.01830 0.00142 -0.01906 -0.00073 0.04397 38 14 H 1S -0.00134 -0.00074 0.00194 -0.01508 -0.00689 39 15 O 1S -0.00042 -0.00017 0.00060 -0.00770 0.00444 40 1PX -0.00267 -0.00386 0.00117 -0.03577 -0.00052 41 1PY 0.00184 -0.00077 -0.00044 0.00583 0.00327 42 1PZ 0.00068 -0.00527 0.00075 -0.02562 0.00079 43 16 S 1S -0.00100 0.00035 0.00063 -0.01228 0.00847 44 1PX -0.00244 0.00310 0.00034 0.00125 0.01801 45 1PY 0.00223 -0.00367 -0.00158 0.00820 -0.01285 46 1PZ -0.00551 0.01080 0.00201 0.00505 0.02613 47 1D 0 0.00070 -0.00157 -0.00006 -0.00308 -0.00330 48 1D+1 -0.00152 0.00263 0.00105 -0.00123 0.00790 49 1D-1 0.00098 -0.00213 -0.00022 -0.00503 -0.00227 50 1D+2 0.00103 -0.00249 -0.00069 0.00074 0.00039 51 1D-2 0.00060 -0.00162 -0.00050 -0.00211 -0.00605 52 17 O 1S 0.00078 -0.00149 -0.00049 0.00119 -0.00199 53 1PX 0.00412 -0.00671 -0.00216 0.00246 -0.01545 54 1PY -0.00194 0.00219 0.00146 -0.00689 0.00582 55 1PZ 0.00054 -0.00130 0.00025 -0.00679 -0.00482 56 18 H 1S 0.00446 -0.00639 -0.00069 0.00181 -0.01528 57 19 H 1S -0.00184 0.00684 -0.00317 0.03711 0.00055 6 7 8 9 10 6 1PX 0.98508 7 1PY 0.01338 1.07188 8 1PZ 0.01052 0.00009 1.04102 9 3 C 1S -0.39574 0.30125 0.07924 1.08015 10 1PX -0.32946 0.33796 0.18168 0.00890 0.91934 11 1PY 0.35340 -0.16211 -0.09885 0.00272 -0.01686 12 1PZ 0.18017 -0.10093 0.61593 -0.00210 0.00723 13 4 C 1S 0.01148 -0.01873 -0.00254 0.30182 0.05497 14 1PX 0.00286 0.01773 0.00138 -0.07097 0.11148 15 1PY -0.02103 0.02071 0.00306 -0.48630 -0.08845 16 1PZ -0.00031 -0.00248 0.00810 -0.01261 0.08571 17 5 C 1S -0.00590 -0.01566 -0.00077 -0.00650 0.00014 18 1PX -0.02781 0.00470 -0.04458 0.01457 -0.00074 19 1PY 0.00785 0.00794 0.01432 0.01543 -0.01584 20 1PZ -0.04866 0.01829 -0.32030 -0.00017 -0.00043 21 6 C 1S -0.00352 -0.01099 -0.00022 -0.02494 -0.01479 22 1PX 0.01234 -0.00691 -0.00488 0.01458 -0.00343 23 1PY 0.02369 0.01732 -0.00167 0.00806 0.01576 24 1PZ -0.00256 0.00270 -0.01232 -0.00107 -0.05436 25 7 H 1S -0.02715 0.01710 -0.06408 0.00882 -0.00688 26 8 H 1S -0.01717 -0.01130 0.00256 0.04727 0.04652 27 9 H 1S -0.09875 -0.79155 -0.02704 -0.01275 -0.02399 28 10 C 1S 0.01912 0.00725 -0.00356 0.25088 -0.40471 29 1PX 0.02859 -0.02105 -0.00650 0.44682 -0.54056 30 1PY 0.00763 -0.00534 -0.00339 0.19264 -0.28230 31 1PZ -0.01686 0.00343 -0.04463 -0.08161 0.13430 32 11 C 1S -0.02397 0.02068 0.00217 -0.00794 -0.00160 33 1PX -0.03811 0.03214 0.01538 -0.01747 0.00821 34 1PY 0.02733 -0.02040 -0.00269 0.01534 0.02079 35 1PZ 0.00033 -0.00004 -0.00174 -0.00961 0.00347 36 12 H 1S 0.00113 0.00406 0.00060 0.04575 0.00504 37 13 H 1S 0.05675 0.02706 -0.00780 0.00709 0.00747 38 14 H 1S 0.00855 -0.00760 0.00060 0.03707 0.00974 39 15 O 1S -0.00520 0.00489 0.00598 -0.01039 0.00996 40 1PX 0.00187 -0.00033 0.00441 -0.01581 0.01857 41 1PY -0.00328 -0.00011 -0.00352 0.01992 -0.02131 42 1PZ -0.00216 0.00363 -0.00285 -0.01210 0.00692 43 16 S 1S -0.00930 0.00459 0.00950 -0.00053 0.00511 44 1PX -0.01081 0.00838 0.03954 0.01675 -0.02767 45 1PY 0.01331 -0.01045 -0.02760 0.01517 -0.02402 46 1PZ -0.02377 0.01387 0.04740 -0.01157 0.02372 47 1D 0 0.00176 -0.00223 -0.01309 0.00033 0.00098 48 1D+1 -0.00771 0.00429 0.00728 -0.00962 0.01151 49 1D-1 0.00198 -0.00084 -0.00228 0.00402 -0.00640 50 1D+2 0.00313 -0.00141 0.00211 0.01442 -0.02931 51 1D-2 0.00499 -0.00434 -0.01065 0.00636 -0.00437 52 17 O 1S 0.00312 -0.00138 -0.00077 0.00837 -0.01349 53 1PX 0.01465 -0.00892 -0.02317 0.02170 -0.03051 54 1PY -0.00569 0.00552 0.01285 -0.01960 0.02277 55 1PZ 0.00206 -0.00224 -0.01192 -0.00986 0.01632 56 18 H 1S 0.01477 -0.01766 0.01564 0.00520 -0.00530 57 19 H 1S -0.00025 0.00043 -0.00167 -0.00053 -0.00690 11 12 13 14 15 11 1PY 0.94679 12 1PZ 0.00288 0.96075 13 4 C 1S 0.48468 0.02282 1.10299 14 1PX -0.10611 0.07159 -0.01744 0.97856 15 1PY -0.61801 -0.04413 0.01330 0.00081 0.98152 16 1PZ -0.04317 0.63310 0.01294 0.00464 0.00263 17 5 C 1S -0.00459 -0.00412 0.29978 0.43681 0.18888 18 1PX 0.01553 0.00672 -0.45863 -0.49454 -0.27705 19 1PY 0.01415 0.00329 -0.19746 -0.26695 -0.00750 20 1PZ -0.00112 0.00501 0.06744 0.15938 0.01680 21 6 C 1S -0.00492 0.00303 -0.00170 -0.00330 -0.00070 22 1PX 0.01350 -0.05133 0.01692 0.01302 0.02108 23 1PY -0.01927 0.01528 -0.00183 -0.00996 0.00432 24 1PZ 0.01289 -0.31745 -0.00435 -0.00498 -0.00265 25 7 H 1S -0.00498 0.04764 0.00000 -0.00761 -0.00272 26 8 H 1S -0.03873 -0.01042 0.00697 0.00595 -0.00296 27 9 H 1S 0.00393 0.00466 0.04458 -0.00941 -0.06095 28 10 C 1S -0.16345 0.04234 -0.01199 0.00386 0.02064 29 1PX -0.28359 0.13518 -0.02008 0.01332 0.03127 30 1PY -0.02272 0.02076 -0.02048 -0.00910 0.03262 31 1PZ 0.04081 0.15372 -0.00407 -0.00347 -0.00510 32 11 C 1S -0.00982 -0.01659 0.24840 -0.35066 0.25512 33 1PX -0.03358 0.01739 0.38261 -0.38844 0.37057 34 1PY 0.01984 0.01813 -0.29426 0.36816 -0.18776 35 1PZ -0.00717 -0.01180 -0.06944 0.09685 -0.05968 36 12 H 1S 0.06092 0.00147 -0.01483 -0.02629 -0.00205 37 13 H 1S 0.00290 -0.00176 0.04639 0.05583 0.02562 38 14 H 1S 0.04976 0.02332 -0.01130 0.02010 -0.00480 39 15 O 1S -0.00577 0.01019 0.01113 -0.00610 0.01756 40 1PX -0.00947 0.05171 -0.06302 0.05668 -0.05010 41 1PY -0.00841 0.00297 0.04077 -0.03712 0.03748 42 1PZ -0.01886 0.03966 0.01372 -0.00570 0.01474 43 16 S 1S -0.00866 0.02915 -0.00207 -0.00270 0.00440 44 1PX 0.00646 -0.01847 -0.02323 0.02483 -0.00899 45 1PY 0.00678 -0.01016 -0.00273 -0.00991 -0.00877 46 1PZ 0.01077 -0.01370 -0.00939 0.01003 0.01396 47 1D 0 -0.00368 0.01003 0.00452 -0.00530 0.00085 48 1D+1 0.00320 0.00153 0.00466 -0.00814 0.01126 49 1D-1 -0.00776 0.01134 0.00365 -0.00180 0.00334 50 1D+2 -0.00557 -0.00466 -0.01099 0.01223 -0.00308 51 1D-2 -0.00073 0.00788 -0.00920 0.00919 -0.01226 52 17 O 1S -0.00132 -0.00478 -0.00287 0.00362 -0.00427 53 1PX -0.01188 -0.00023 0.00144 -0.00015 -0.00928 54 1PY 0.00348 0.00227 -0.00098 0.00645 -0.00149 55 1PZ -0.00432 0.01785 0.00883 -0.01204 0.00529 56 18 H 1S -0.01418 -0.01211 0.03898 -0.00603 -0.05096 57 19 H 1S 0.00634 -0.05623 -0.01646 0.02358 -0.02212 16 17 18 19 20 16 1PZ 1.03927 17 5 C 1S -0.06191 1.10614 18 1PX 0.16820 0.01272 0.97010 19 1PY 0.01376 0.07042 0.00712 1.06331 20 1PZ 0.63109 -0.00093 0.00701 0.00381 0.98387 21 6 C 1S 0.00085 0.29172 0.37970 -0.30273 -0.07178 22 1PX -0.00362 -0.39319 -0.34245 0.34654 0.17166 23 1PY 0.00286 0.28992 0.34996 -0.16703 -0.09664 24 1PZ -0.01741 0.07755 0.17479 -0.09512 0.64113 25 7 H 1S -0.06903 0.00293 -0.00421 -0.00163 -0.00164 26 8 H 1S -0.00124 0.04414 0.04814 -0.04007 -0.00851 27 9 H 1S -0.00065 0.00948 -0.00132 -0.00485 -0.00073 28 10 C 1S -0.00076 0.02000 -0.02894 -0.01458 -0.00072 29 1PX -0.00361 0.03538 -0.05002 -0.02369 0.01037 30 1PY 0.00521 0.01649 -0.02202 -0.00895 -0.00064 31 1PZ -0.05030 -0.00293 0.00412 0.00306 -0.00449 32 11 C 1S 0.04127 -0.02374 0.01958 -0.01000 -0.01847 33 1PX 0.10609 -0.01821 0.01560 0.00590 0.01865 34 1PY -0.05266 -0.00223 -0.01756 -0.00820 0.02279 35 1PZ 0.13953 0.01515 -0.01670 -0.00113 -0.00650 36 12 H 1S 0.00375 0.57018 0.10159 0.79157 0.01994 37 13 H 1S -0.00784 -0.01888 -0.01134 0.01459 0.00105 38 14 H 1S -0.01408 -0.01305 0.01463 0.01011 0.01984 39 15 O 1S 0.03119 0.00749 -0.00800 -0.00189 0.01485 40 1PX -0.02384 0.02663 -0.02210 -0.01412 0.05823 41 1PY 0.01615 -0.00341 0.00211 0.00238 -0.00933 42 1PZ 0.00921 0.01899 -0.01873 -0.00603 0.03957 43 16 S 1S -0.00073 0.00494 -0.00497 -0.00344 0.01043 44 1PX 0.02579 0.00483 -0.00756 -0.00494 0.00373 45 1PY -0.05070 -0.00518 0.00435 -0.00126 -0.00852 46 1PZ 0.04986 -0.00338 0.00271 -0.00076 -0.00568 47 1D 0 -0.01043 0.00140 -0.00087 0.00031 0.00224 48 1D+1 0.00895 -0.00073 0.00167 0.00033 0.00066 49 1D-1 0.00242 0.00271 -0.00272 -0.00067 0.00560 50 1D+2 0.00357 0.00417 -0.00518 -0.00224 0.00378 51 1D-2 -0.01531 0.00071 -0.00129 -0.00081 0.00139 52 17 O 1S -0.00272 0.00088 -0.00140 -0.00052 0.00025 53 1PX -0.02072 0.00126 -0.00198 0.00038 -0.00164 54 1PY 0.01778 0.00352 -0.00190 -0.00006 0.01056 55 1PZ -0.01259 -0.00008 0.00130 0.00077 0.00334 56 18 H 1S 0.01712 -0.00527 0.00754 0.00381 0.00026 57 19 H 1S 0.02088 0.02536 -0.03857 -0.00835 -0.05266 21 22 23 24 25 21 6 C 1S 1.10544 22 1PX 0.06575 1.05210 23 1PY 0.02566 0.03312 0.99096 24 1PZ -0.00806 -0.00334 -0.00698 1.01858 25 7 H 1S -0.00122 0.00839 -0.00215 0.04527 0.79210 26 8 H 1S -0.01889 0.00526 0.02078 -0.00017 0.00262 27 9 H 1S 0.04384 -0.01013 -0.06283 -0.00233 0.00218 28 10 C 1S 0.00444 -0.00229 0.00133 0.00107 0.50291 29 1PX 0.00761 -0.00151 -0.00166 0.00214 -0.18775 30 1PY 0.00544 -0.00285 -0.00092 0.00048 0.03687 31 1PZ -0.00210 0.00691 -0.00295 0.03307 0.80164 32 11 C 1S 0.02546 -0.03200 0.02153 0.01151 0.00640 33 1PX 0.03097 -0.03731 0.02859 -0.00140 -0.01032 34 1PY -0.01878 0.02553 -0.01706 -0.00781 -0.01184 35 1PZ -0.00799 0.00769 -0.00588 -0.01815 -0.00468 36 12 H 1S -0.01700 0.01600 -0.00961 -0.00433 0.00030 37 13 H 1S 0.57114 0.72823 0.31146 -0.09639 0.00090 38 14 H 1S 0.00247 -0.00335 0.00039 0.00034 -0.00197 39 15 O 1S -0.00028 -0.00024 0.00078 -0.00809 -0.00538 40 1PX -0.00898 0.01129 -0.00793 -0.00418 0.00129 41 1PY 0.00430 -0.00454 0.00339 0.00324 0.00447 42 1PZ -0.00201 0.00425 -0.00141 0.00067 -0.02468 43 16 S 1S -0.00043 0.00030 0.00011 -0.00126 0.02715 44 1PX -0.00173 -0.00138 0.00056 -0.02507 -0.02359 45 1PY 0.00189 0.00098 -0.00113 0.02210 0.01091 46 1PZ 0.00009 -0.00634 0.00371 -0.03245 0.02394 47 1D 0 0.00006 0.00153 -0.00081 0.00885 0.02912 48 1D+1 0.00062 -0.00184 0.00121 -0.00355 0.03005 49 1D-1 -0.00005 0.00057 -0.00023 0.00019 -0.01199 50 1D+2 -0.00057 0.00103 -0.00095 -0.00284 -0.01537 51 1D-2 -0.00072 0.00220 -0.00157 0.00623 0.01090 52 17 O 1S -0.00020 0.00058 -0.00047 0.00021 -0.00862 53 1PX 0.00024 0.00284 -0.00196 0.01399 -0.03175 54 1PY -0.00184 0.00052 0.00001 -0.01035 -0.00935 55 1PZ 0.00057 0.00084 -0.00024 0.01068 0.02046 56 18 H 1S -0.00062 -0.00111 -0.00076 -0.01274 0.05080 57 19 H 1S -0.00501 0.00634 -0.00425 -0.00391 0.01977 26 27 28 29 30 26 8 H 1S 0.85399 27 9 H 1S -0.01339 0.84607 28 10 C 1S -0.00763 -0.01352 1.13508 29 1PX -0.01352 -0.01526 -0.06519 1.09463 30 1PY -0.00408 -0.00837 0.00914 -0.04411 1.17684 31 1PZ 0.00319 0.00404 -0.01113 0.00689 0.02412 32 11 C 1S 0.00580 -0.00692 -0.02881 0.01464 -0.02381 33 1PX 0.00853 -0.01148 0.01666 -0.05306 0.01217 34 1PY -0.00469 0.00854 0.01896 -0.00518 0.00671 35 1PZ -0.00075 -0.00006 0.02198 -0.03412 0.02597 36 12 H 1S -0.01328 0.00976 -0.00840 -0.01277 -0.00803 37 13 H 1S -0.01263 -0.01219 0.00549 0.00940 0.00249 38 14 H 1S -0.00036 0.00750 0.00703 0.00112 -0.00241 39 15 O 1S 0.00108 -0.00141 0.01854 -0.03135 0.00246 40 1PX -0.00080 -0.00016 -0.01795 0.01734 0.00109 41 1PY 0.00036 -0.00056 0.03263 -0.04729 0.06982 42 1PZ -0.00018 -0.00325 -0.01996 0.02792 -0.03100 43 16 S 1S 0.00160 0.00002 0.07591 -0.13629 0.11228 44 1PX 0.00268 0.00270 0.26801 -0.28767 0.28874 45 1PY -0.00320 0.00106 -0.17181 0.23801 -0.08137 46 1PZ 0.00628 0.00333 0.24374 -0.35324 0.27537 47 1D 0 -0.00089 -0.00044 -0.05218 0.06024 -0.03806 48 1D+1 0.00174 0.00063 0.05605 -0.08779 0.07802 49 1D-1 -0.00054 -0.00113 -0.02965 0.04856 -0.02245 50 1D+2 -0.00102 -0.00006 0.04000 -0.02318 0.07947 51 1D-2 -0.00124 0.00021 -0.07148 0.09361 -0.05690 52 17 O 1S -0.00077 -0.00012 0.00225 0.00934 0.00185 53 1PX -0.00404 -0.00203 -0.10426 0.14170 -0.11739 54 1PY 0.00166 0.00009 0.05999 -0.05842 0.02206 55 1PZ -0.00068 -0.00116 -0.08352 0.08078 -0.07831 56 18 H 1S -0.00367 0.02113 0.50819 -0.03761 -0.78726 57 19 H 1S -0.00010 0.00062 0.00497 -0.00363 0.01189 31 32 33 34 35 31 1PZ 1.20485 32 11 C 1S 0.01956 1.09755 33 1PX -0.02803 0.04096 0.88347 34 1PY -0.02144 0.06831 -0.00197 1.05144 35 1PZ -0.03956 0.08600 -0.13392 -0.08878 0.98555 36 12 H 1S 0.00252 -0.01433 -0.01278 0.01300 0.00343 37 13 H 1S -0.00120 -0.00833 -0.00933 0.00775 0.00377 38 14 H 1S -0.00148 0.52454 0.15806 0.77946 -0.21668 39 15 O 1S -0.02658 0.07891 -0.20936 -0.09571 -0.19008 40 1PX 0.01398 0.27678 -0.29775 -0.21116 -0.40498 41 1PY -0.02713 0.07035 -0.13568 0.07364 -0.10933 42 1PZ -0.00142 0.25482 -0.45640 -0.19637 -0.30423 43 16 S 1S -0.08789 0.04911 -0.07556 -0.02136 -0.07778 44 1PX -0.28811 0.01322 0.00517 0.00924 -0.00119 45 1PY 0.19164 0.02500 0.04484 0.05368 0.01466 46 1PZ -0.17097 -0.02287 0.04905 0.02418 0.02345 47 1D 0 0.08454 0.00874 -0.02681 -0.01708 -0.01684 48 1D+1 -0.01636 0.00407 -0.01172 -0.00734 -0.01401 49 1D-1 0.01205 0.01491 -0.04069 -0.02498 -0.03236 50 1D+2 -0.04975 0.00373 -0.01388 -0.00965 -0.00836 51 1D-2 0.08470 0.00722 0.00562 0.00504 0.00202 52 17 O 1S -0.02098 -0.00106 0.00439 0.00068 0.00539 53 1PX 0.06267 -0.01219 0.01062 -0.00397 0.01351 54 1PY -0.05845 0.00977 -0.04757 -0.03672 -0.04118 55 1PZ 0.07590 0.00667 -0.02669 -0.00956 -0.02224 56 18 H 1S -0.25602 0.00751 0.00379 0.00092 0.00349 57 19 H 1S 0.00457 0.53382 -0.32600 -0.07637 0.74938 36 37 38 39 40 36 12 H 1S 0.85088 37 13 H 1S -0.01302 0.84898 38 14 H 1S 0.02123 -0.00246 0.84572 39 15 O 1S 0.00002 0.00113 -0.01214 1.86895 40 1PX 0.00473 0.00610 -0.00088 -0.09858 1.59221 41 1PY -0.00372 -0.00148 -0.00118 0.11409 -0.18816 42 1PZ 0.00108 0.00357 -0.00190 -0.17790 -0.25293 43 16 S 1S -0.00086 0.00078 0.01626 0.00039 -0.10953 44 1PX -0.00131 0.00146 0.03799 0.08642 0.12705 45 1PY -0.00026 -0.00084 0.09258 0.24955 -0.24737 46 1PZ -0.00258 -0.00138 0.03194 0.02370 -0.05934 47 1D 0 0.00037 0.00019 -0.02045 -0.04045 0.03639 48 1D+1 -0.00087 -0.00074 -0.00279 -0.01601 -0.07614 49 1D-1 -0.00005 0.00062 -0.01365 -0.04099 -0.01078 50 1D+2 -0.00054 0.00114 -0.01025 -0.02639 0.14797 51 1D-2 0.00103 0.00054 0.02203 0.03805 0.03674 52 17 O 1S 0.00018 0.00044 0.00177 0.01600 0.04346 53 1PX 0.00108 0.00085 -0.01452 0.00000 0.08578 54 1PY 0.00090 0.00064 -0.03747 -0.10946 0.08269 55 1PZ 0.00019 -0.00032 -0.01016 -0.03938 -0.06989 56 18 H 1S 0.00698 0.00008 0.00759 0.01543 -0.00798 57 19 H 1S 0.00434 0.00495 0.00324 0.02392 0.03266 41 42 43 44 45 41 1PY 1.50315 42 1PZ 0.00721 1.59786 43 16 S 1S -0.14229 0.02047 1.84001 44 1PX -0.33314 -0.01941 -0.00814 0.75950 45 1PY -0.58958 0.12022 -0.08967 -0.02251 0.76048 46 1PZ -0.11904 0.24819 -0.33109 0.09143 0.04564 47 1D 0 0.15106 -0.04628 0.07250 -0.02305 -0.04049 48 1D+1 0.04740 0.09261 0.03468 0.12611 -0.04172 49 1D-1 0.05572 0.09147 0.03689 -0.02529 0.05127 50 1D+2 0.05282 -0.07093 -0.04543 -0.06843 -0.04794 51 1D-2 -0.24860 0.02442 -0.02751 -0.02547 0.03847 52 17 O 1S -0.03380 -0.04138 0.08062 -0.27900 -0.00641 53 1PX 0.06667 -0.12164 0.24102 -0.26113 0.03331 54 1PY 0.20056 -0.09450 0.04506 0.00279 0.53202 55 1PZ 0.09412 0.00571 -0.06869 0.54800 0.00021 56 18 H 1S -0.04855 0.02074 -0.00849 -0.00269 -0.05357 57 19 H 1S 0.00067 -0.08125 -0.00754 0.00724 -0.00692 46 47 48 49 50 46 1PZ 1.06321 47 1D 0 -0.05608 0.08265 48 1D+1 -0.09733 -0.01431 0.06926 49 1D-1 -0.05316 0.01876 0.00965 0.02894 50 1D+2 0.09067 -0.02733 -0.02157 -0.00664 0.06671 51 1D-2 -0.01302 -0.01951 -0.03095 -0.03007 -0.02356 52 17 O 1S 0.22000 -0.00117 -0.06081 -0.00628 0.03925 53 1PX 0.63166 0.17522 -0.24166 -0.01705 0.01753 54 1PY 0.03918 0.05007 0.02133 0.15590 0.08396 55 1PZ -0.13523 0.25797 0.06486 0.04542 -0.23797 56 18 H 1S -0.02021 -0.01740 -0.02308 -0.00182 -0.02554 57 19 H 1S -0.02780 0.00929 -0.01539 -0.00909 0.01241 51 52 53 54 55 51 1D-2 0.10862 52 17 O 1S 0.00886 1.88471 53 1PX 0.05007 -0.21405 1.46014 54 1PY -0.32434 -0.00970 -0.04446 1.69501 55 1PZ -0.02389 0.16471 0.20053 0.00326 1.65973 56 18 H 1S -0.01090 0.00642 0.02548 0.03155 -0.00188 57 19 H 1S 0.00046 0.00796 0.02556 0.01117 -0.00391 56 57 56 18 H 1S 0.81068 57 19 H 1S -0.00083 0.86361 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX 0.00000 1.02329 3 1PY 0.00000 0.00000 1.00375 4 1PZ 0.00000 0.00000 0.00000 0.97841 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10869 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.98508 7 1PY 0.00000 1.07188 8 1PZ 0.00000 0.00000 1.04102 9 3 C 1S 0.00000 0.00000 0.00000 1.08015 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91934 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.94679 12 1PZ 0.00000 0.96075 13 4 C 1S 0.00000 0.00000 1.10299 14 1PX 0.00000 0.00000 0.00000 0.97856 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98152 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.03927 17 5 C 1S 0.00000 1.10614 18 1PX 0.00000 0.00000 0.97010 19 1PY 0.00000 0.00000 0.00000 1.06331 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98387 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.10544 22 1PX 0.00000 1.05210 23 1PY 0.00000 0.00000 0.99096 24 1PZ 0.00000 0.00000 0.00000 1.01858 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.79210 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 8 H 1S 0.85399 27 9 H 1S 0.00000 0.84607 28 10 C 1S 0.00000 0.00000 1.13508 29 1PX 0.00000 0.00000 0.00000 1.09463 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17684 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.20485 32 11 C 1S 0.00000 1.09755 33 1PX 0.00000 0.00000 0.88347 34 1PY 0.00000 0.00000 0.00000 1.05144 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.98555 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 12 H 1S 0.85088 37 13 H 1S 0.00000 0.84898 38 14 H 1S 0.00000 0.00000 0.84572 39 15 O 1S 0.00000 0.00000 0.00000 1.86895 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59221 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 1.50315 42 1PZ 0.00000 1.59786 43 16 S 1S 0.00000 0.00000 1.84001 44 1PX 0.00000 0.00000 0.00000 0.75950 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76048 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.06321 47 1D 0 0.00000 0.08265 48 1D+1 0.00000 0.00000 0.06926 49 1D-1 0.00000 0.00000 0.00000 0.02894 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06671 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1D-2 0.10862 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46014 54 1PY 0.00000 0.00000 0.00000 1.69501 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65973 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 0.81068 57 19 H 1S 0.00000 0.86361 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02329 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04102 9 3 C 1S 1.08015 10 1PX 0.91934 11 1PY 0.94679 12 1PZ 0.96075 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98387 21 6 C 1S 1.10544 22 1PX 1.05210 23 1PY 0.99096 24 1PZ 1.01858 25 7 H 1S 0.79210 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09463 30 1PY 1.17684 31 1PZ 1.20485 32 11 C 1S 1.09755 33 1PX 0.88347 34 1PY 1.05144 35 1PZ 0.98555 36 12 H 1S 0.85088 37 13 H 1S 0.84898 38 14 H 1S 0.84572 39 15 O 1S 1.86895 40 1PX 1.59221 41 1PY 1.50315 42 1PZ 1.59786 43 16 S 1S 1.84001 44 1PX 0.75950 45 1PY 0.76048 46 1PZ 1.06321 47 1D 0 0.08265 48 1D+1 0.06926 49 1D-1 0.02894 50 1D+2 0.06671 51 1D-2 0.10862 52 17 O 1S 1.88471 53 1PX 1.46014 54 1PY 1.69501 55 1PZ 1.65973 56 18 H 1S 0.81068 57 19 H 1S 0.86361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907030 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102356 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123427 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167084 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.792100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846065 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611400 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018011 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850883 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848977 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845720 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562169 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779396 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699590 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810685 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.863612 Mulliken charges: 1 1 C -0.110837 2 C -0.206672 3 C 0.092970 4 C -0.102356 5 C -0.123427 6 C -0.167084 7 H 0.207900 8 H 0.146015 9 H 0.153935 10 C -0.611400 11 C -0.018011 12 H 0.149117 13 H 0.151023 14 H 0.154280 15 O -0.562169 16 S 1.220604 17 O -0.699590 18 H 0.189315 19 H 0.136388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035178 2 C -0.052738 3 C 0.092970 4 C -0.102356 5 C 0.025690 6 C -0.016062 10 C -0.214185 11 C 0.272657 15 O -0.562169 16 S 1.220604 17 O -0.699590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0876 Y= -0.8259 Z= -0.6317 Tot= 4.2178 N-N= 3.410666688591D+02 E-N=-6.103374820570D+02 KE=-3.436848212619D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159756 -0.937890 2 O -1.112299 -1.079586 3 O -1.071544 -0.938570 4 O -1.004085 -0.990061 5 O -0.982656 -0.936461 6 O -0.916753 -0.876756 7 O -0.870838 -0.846043 8 O -0.806704 -0.727221 9 O -0.787761 -0.760750 10 O -0.716877 -0.689347 11 O -0.653529 -0.585873 12 O -0.621496 -0.559829 13 O -0.610654 -0.550930 14 O -0.586610 -0.584617 15 O -0.563172 -0.500516 16 O -0.544526 -0.497303 17 O -0.535538 -0.492277 18 O -0.527462 -0.491668 19 O -0.518537 -0.446878 20 O -0.494397 -0.437370 21 O -0.476443 -0.434498 22 O -0.468012 -0.421038 23 O -0.456280 -0.360040 24 O -0.448989 -0.416115 25 O -0.406939 -0.292121 26 O -0.399256 -0.282668 27 O -0.366319 -0.388640 28 O -0.359078 -0.383912 29 O -0.326047 -0.275263 30 V -0.005199 -0.252419 31 V -0.002220 -0.275473 32 V 0.010351 -0.147074 33 V 0.030737 -0.158021 34 V 0.044785 -0.116258 35 V 0.083323 -0.234823 36 V 0.112780 -0.148424 37 V 0.123375 -0.197963 38 V 0.133290 -0.196823 39 V 0.156983 -0.230158 40 V 0.164070 -0.217077 41 V 0.168720 -0.170909 42 V 0.173507 -0.205783 43 V 0.175707 -0.223074 44 V 0.183137 -0.228193 45 V 0.190262 -0.240750 46 V 0.195211 -0.245288 47 V 0.199048 -0.258040 48 V 0.204282 -0.250297 49 V 0.207758 -0.123935 50 V 0.209972 -0.213539 51 V 0.213682 -0.148749 52 V 0.215010 -0.226620 53 V 0.217783 -0.228647 54 V 0.221408 -0.192294 55 V 0.230007 -0.123155 56 V 0.234153 -0.106425 57 V 0.266209 -0.030337 Total kinetic energy from orbitals=-3.436848212619D+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 0.000012748 0.000021835 0.000066795 2 6 0.000050588 0.000017306 -0.000052844 3 6 -0.000000439 -0.000016301 -0.000086913 4 6 0.000013025 -0.000009046 -0.000042076 5 6 -0.000018973 -0.000010902 0.000078637 6 6 0.000015841 0.000018612 0.000132646 7 1 0.000010906 -0.000020294 -0.000056396 8 1 -0.000001326 0.000004037 0.000009422 9 1 0.000007408 0.000006816 -0.000009007 10 6 -0.000020318 -0.000081244 -0.000144392 11 6 -0.000015834 -0.000020823 -0.000098997 12 1 -0.000005391 -0.000005580 0.000011052 13 1 -0.000015034 -0.000003830 0.000021741 14 1 -0.000001504 -0.000004050 -0.000010340 15 8 -0.000003413 -0.000076793 -0.000147884 16 16 -0.000261643 0.000007661 0.000170989 17 8 0.000231974 0.000129658 0.000187467 18 1 0.000004234 0.000041716 -0.000018178 19 1 -0.000002850 0.000001221 -0.000011724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261643 RMS 0.000075202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322401 RMS 0.000099690 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10010 0.11108 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23753 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46127 Eigenvalues --- 0.89991 RFO step: Lambda=-4.18076908D-05 EMin= 7.99586637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01070852 RMS(Int)= 0.00007116 Iteration 2 RMS(Cart)= 0.00008677 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 0.00001 0.00000 -0.00002 -0.00002 2.63806 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65410 0.00003 0.00000 0.00017 0.00017 2.65427 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64591 -0.00006 0.00000 -0.00009 -0.00009 2.64582 R9 2.83925 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.10139 -0.00006 0.00000 -0.00018 -0.00018 2.10121 R14 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48219 R15 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R16 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09142 R19 3.17778 -0.00007 0.00000 -0.00047 -0.00047 3.17731 R20 2.76637 -0.00006 0.00000 -0.00007 -0.00007 2.76630 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09759 -0.00002 0.00000 0.00035 0.00035 2.09794 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08428 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A8 2.10596 0.00020 0.00000 -0.00078 -0.00077 2.10519 A9 2.09279 -0.00018 0.00000 0.00123 0.00120 2.09399 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A11 2.07299 0.00003 0.00000 0.00133 0.00130 2.07429 A12 2.11424 -0.00007 0.00000 -0.00133 -0.00131 2.11293 A13 2.09697 0.00001 0.00000 0.00027 0.00026 2.09723 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09367 0.00000 0.00000 -0.00019 -0.00019 2.09348 A17 2.09492 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 1.92632 -0.00018 0.00000 -0.00177 -0.00176 1.92457 A20 1.95999 0.00022 0.00000 0.00348 0.00344 1.96343 A21 1.96750 0.00006 0.00000 0.00021 0.00021 1.96772 A22 1.90118 -0.00014 0.00000 -0.00204 -0.00204 1.89914 A23 1.82642 0.00003 0.00000 -0.00059 -0.00059 1.82583 A24 1.87647 -0.00001 0.00000 0.00038 0.00039 1.87686 A25 1.97921 -0.00004 0.00000 -0.00042 -0.00040 1.97880 A26 1.90005 0.00028 0.00000 0.00157 0.00155 1.90160 A27 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96466 A28 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79454 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91388 A31 2.09283 -0.00024 0.00000 -0.00131 -0.00135 2.09149 A32 1.77242 0.00009 0.00000 0.00075 0.00069 1.77311 A33 1.80589 -0.00020 0.00000 -0.00149 -0.00148 1.80441 A34 1.91553 -0.00007 0.00000 -0.00209 -0.00208 1.91345 D1 -0.00296 -0.00004 0.00000 -0.00175 -0.00175 -0.00471 D2 -3.13815 0.00005 0.00000 0.00296 0.00296 -3.13519 D3 3.13813 -0.00006 0.00000 -0.00288 -0.00288 3.13525 D4 0.00294 0.00003 0.00000 0.00183 0.00183 0.00477 D5 -0.00738 -0.00004 0.00000 -0.00190 -0.00190 -0.00928 D6 3.13962 -0.00001 0.00000 -0.00068 -0.00067 3.13894 D7 3.13471 -0.00002 0.00000 -0.00077 -0.00077 3.13394 D8 -0.00148 0.00001 0.00000 0.00046 0.00046 -0.00102 D9 0.01067 0.00009 0.00000 0.00426 0.00426 0.01493 D10 -3.11217 0.00019 0.00000 0.01093 0.01092 -3.10125 D11 -3.13734 0.00000 0.00000 -0.00047 -0.00046 -3.13780 D12 0.02301 0.00010 0.00000 0.00621 0.00620 0.02921 D13 -0.00813 -0.00006 0.00000 -0.00316 -0.00316 -0.01129 D14 3.08953 -0.00002 0.00000 -0.00116 -0.00116 3.08837 D15 3.11485 -0.00016 0.00000 -0.00980 -0.00980 3.10505 D16 -0.07068 -0.00012 0.00000 -0.00780 -0.00780 -0.07848 D17 1.76989 -0.00009 0.00000 -0.01172 -0.01172 1.75817 D18 -2.38827 -0.00024 0.00000 -0.01319 -0.01321 -2.40147 D19 -0.26541 -0.00004 0.00000 -0.00996 -0.00996 -0.27537 D20 -1.35286 0.00001 0.00000 -0.00499 -0.00499 -1.35785 D21 0.77217 -0.00014 0.00000 -0.00647 -0.00649 0.76569 D22 2.89503 0.00006 0.00000 -0.00323 -0.00324 2.89179 D23 -0.00213 -0.00002 0.00000 -0.00045 -0.00045 -0.00258 D24 3.13591 0.00003 0.00000 0.00172 0.00171 3.13762 D25 -3.09873 -0.00006 0.00000 -0.00257 -0.00256 -3.10129 D26 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -2.86115 -0.00001 0.00000 0.00821 0.00822 -2.85293 D28 -0.87570 0.00012 0.00000 0.00948 0.00949 -0.86621 D29 1.25169 0.00005 0.00000 0.00901 0.00900 1.26070 D30 0.23601 0.00003 0.00000 0.01028 0.01028 0.24629 D31 2.22146 0.00017 0.00000 0.01154 0.01155 2.23301 D32 -1.93433 0.00009 0.00000 0.01107 0.01107 -1.92327 D33 0.00991 0.00007 0.00000 0.00299 0.00299 0.01290 D34 -3.13709 0.00004 0.00000 0.00177 0.00177 -3.13532 D35 -3.12813 0.00002 0.00000 0.00083 0.00083 -3.12730 D36 0.00806 -0.00001 0.00000 -0.00039 -0.00039 0.00767 D37 -0.52741 0.00021 0.00000 0.01715 0.01715 -0.51026 D38 -2.51371 0.00031 0.00000 0.01963 0.01964 -2.49407 D39 1.61189 0.00003 0.00000 0.01579 0.01578 1.62767 D40 -0.37440 0.00013 0.00000 0.01827 0.01827 -0.35613 D41 -2.70147 -0.00001 0.00000 0.01430 0.01430 -2.68717 D42 1.59542 0.00009 0.00000 0.01679 0.01679 1.61221 D43 1.06408 -0.00002 0.00000 0.00591 0.00589 1.06997 D44 -3.11547 0.00005 0.00000 0.00638 0.00638 -3.10909 D45 -1.09332 0.00000 0.00000 0.00588 0.00587 -1.08744 D46 -0.36349 -0.00012 0.00000 -0.01674 -0.01674 -0.38022 D47 1.53939 -0.00032 0.00000 -0.01878 -0.01878 1.52060 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.064358 0.001800 NO RMS Displacement 0.010705 0.001200 NO Predicted change in Energy=-2.106449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999089 -1.055389 -0.159617 2 6 0 1.709795 -1.556283 0.029176 3 6 0 0.633049 -0.677519 0.232243 4 6 0 0.864188 0.712706 0.225339 5 6 0 2.159640 1.207002 0.030962 6 6 0 3.226774 0.325270 -0.153503 7 1 0 -0.965794 -1.157739 1.570578 8 1 0 3.830949 -1.742241 -0.310710 9 1 0 1.542109 -2.631587 0.029010 10 6 0 -0.731513 -1.200544 0.484471 11 6 0 -0.306143 1.642862 0.374453 12 1 0 2.336597 2.281948 0.022106 13 1 0 4.233841 0.712058 -0.298578 14 1 0 -0.080914 2.685337 0.071578 15 8 0 -1.328460 1.256589 -0.551748 16 16 0 -2.025486 -0.269376 -0.439695 17 8 0 -3.148909 -0.229288 0.497969 18 1 0 -0.835776 -2.268520 0.218546 19 1 0 -0.717057 1.647110 1.402068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396000 0.000000 3 C 2.427856 1.404580 0.000000 4 C 2.798599 2.429371 1.409326 0.000000 5 C 2.420622 2.799663 2.433602 1.400110 0.000000 6 C 1.399320 2.423807 2.807454 2.423931 1.396515 7 H 4.327164 3.113445 2.139638 2.942289 4.210791 8 H 1.089305 2.156246 3.413942 3.887902 3.407059 9 H 2.154709 1.088300 2.164734 3.417955 3.887945 10 C 3.788576 2.508750 1.482970 2.504782 3.789553 11 C 4.300041 3.797071 2.507284 1.502365 2.527459 12 H 3.407307 3.889081 3.421211 2.161438 1.089450 13 H 2.160507 3.409340 3.895947 3.410140 2.157748 14 H 4.851072 4.604322 3.441563 2.192745 2.684624 15 O 4.922062 4.180995 2.864077 2.389012 3.536786 16 S 5.093389 3.978479 2.772344 3.123615 4.462790 17 O 6.238008 5.058428 3.817686 4.131177 5.519214 18 H 4.039911 2.650108 2.165390 3.431855 4.592054 19 H 4.853051 4.246902 2.931754 2.181316 3.216988 6 7 8 9 10 6 C 0.000000 7 H 4.769633 0.000000 8 H 2.159709 5.185522 0.000000 9 H 3.407992 3.292148 2.478939 0.000000 10 C 4.289889 1.111913 4.662811 2.724827 0.000000 11 C 3.807399 3.115962 5.389240 4.669719 2.877151 12 H 2.156813 5.013482 4.305572 4.977358 4.664207 13 H 1.088502 5.833189 2.487177 4.304962 5.378285 14 H 4.069567 4.218915 5.920495 5.559289 3.961544 15 O 4.666488 3.234930 5.972486 4.867788 2.732690 16 S 5.293557 2.439945 6.040182 4.304354 1.842694 17 O 6.432829 2.603556 7.187587 5.291183 2.605250 18 H 4.834302 1.754631 4.726034 2.412898 1.105513 19 H 4.440818 2.820894 5.925004 5.029550 2.991877 11 12 13 14 15 11 C 0.000000 12 H 2.741653 0.000000 13 H 4.683036 2.483330 0.000000 14 H 1.108700 2.451434 4.758987 0.000000 15 O 1.432545 3.848807 5.594623 1.996554 0.000000 16 S 2.697338 5.074474 6.337374 3.573946 1.681359 17 O 3.406100 6.051738 7.485026 4.253169 2.573668 18 H 3.950154 5.550612 5.903581 5.013194 3.641769 19 H 1.106734 3.410589 5.317698 1.803551 2.084158 16 17 18 19 16 S 0.000000 17 O 1.463865 0.000000 18 H 2.417699 3.096309 0.000000 19 H 2.962600 3.201901 4.092307 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 2.984733 -0.944896 -0.184016 2 6 0 1.711793 -1.496028 -0.026873 3 6 0 0.603471 -0.662445 0.195855 4 6 0 0.786503 0.734220 0.240849 5 6 0 2.065878 1.279174 0.077956 6 6 0 3.164520 0.441630 -0.126390 7 1 0 -0.990343 -1.244784 1.499192 8 1 0 3.841207 -1.597040 -0.350585 9 1 0 1.581361 -2.575736 -0.067059 10 6 0 -0.744520 -1.240531 0.414802 11 6 0 -0.416611 1.617870 0.410493 12 1 0 2.205672 2.359165 0.109212 13 1 0 4.158945 0.867578 -0.246903 14 1 0 -0.224689 2.677637 0.147291 15 8 0 -1.416220 1.230377 -0.539675 16 16 0 -2.061140 -0.321563 -0.489373 17 8 0 -3.194045 -0.353595 0.437126 18 1 0 -0.809323 -2.301210 0.109975 19 1 0 -0.837072 1.571170 1.433182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214894 0.6898873 0.5680342 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 341.0680698579 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000226 -0.000291 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789041848076E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 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 0.000009053 -0.000026208 0.000019386 2 6 0.000007564 0.000000098 0.000254247 3 6 -0.000008871 0.000092074 0.000120973 4 6 -0.000137659 -0.000203180 -0.000144941 5 6 0.000005634 0.000055120 0.000169542 6 6 0.000042855 0.000008233 -0.000077142 7 1 0.000014104 -0.000016075 0.000130414 8 1 -0.000008341 -0.000003614 -0.000024093 9 1 -0.000017970 -0.000002032 -0.000120418 10 6 0.000051151 0.000024821 -0.000380864 11 6 -0.000082809 0.000020664 0.000044398 12 1 -0.000000403 0.000011780 -0.000030247 13 1 0.000002647 -0.000001467 0.000041044 14 1 -0.000016995 -0.000000241 -0.000048263 15 8 0.000103021 -0.000150553 -0.000305003 16 16 0.000027013 0.000046359 0.000128472 17 8 -0.000064391 0.000057114 0.000247438 18 1 0.000042989 0.000060932 -0.000124249 19 1 0.000031408 0.000026175 0.000099306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380864 RMS 0.000107006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209473 RMS 0.000069230 Search for a local minimum. Step number 2 out of a maximum of 111 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= -3.40D-05 DEPred=-2.11D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 5.0454D-01 1.9010D-01 Trust test= 1.61D+00 RLast= 6.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10063 0.11099 0.11509 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33071 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36486 0.39018 0.40416 Eigenvalues --- 0.41668 0.44339 0.45369 0.45859 0.46141 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.40855541D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66958 -1.66958 Iteration 1 RMS(Cart)= 0.02685121 RMS(Int)= 0.00046583 Iteration 2 RMS(Cart)= 0.00054919 RMS(Int)= 0.00011101 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65427 -0.00002 0.00029 -0.00010 0.00017 2.65444 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66324 -0.00015 0.00048 -0.00043 0.00004 2.66328 R7 2.80241 -0.00016 0.00084 -0.00060 0.00022 2.80263 R8 2.64582 0.00004 -0.00015 0.00042 0.00025 2.64607 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63902 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.10121 0.00012 -0.00030 0.00117 0.00087 2.10208 R14 3.48219 -0.00013 -0.00014 -0.00084 -0.00105 3.48113 R15 2.08912 -0.00003 -0.00018 -0.00017 -0.00036 2.08876 R16 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R18 2.09142 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 3.17731 -0.00008 -0.00078 -0.00090 -0.00171 3.17560 R20 2.76630 0.00021 -0.00011 0.00068 0.00057 2.76687 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09794 -0.00001 0.00058 0.00049 0.00102 2.09896 A5 2.09071 0.00000 -0.00041 -0.00020 -0.00058 2.09013 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08372 0.00005 -0.00093 -0.00010 -0.00100 2.08272 A8 2.10519 0.00003 -0.00129 -0.00244 -0.00354 2.10165 A9 2.09399 -0.00009 0.00200 0.00260 0.00433 2.09832 A10 2.09518 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07429 0.00005 0.00217 0.00188 0.00383 2.07812 A12 2.11293 -0.00005 -0.00219 -0.00175 -0.00374 2.10919 A13 2.09723 -0.00001 0.00044 0.00030 0.00069 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A16 2.09348 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00026 2.09491 A19 1.92457 -0.00015 -0.00293 -0.00170 -0.00452 1.92005 A20 1.96343 0.00018 0.00575 0.00484 0.01018 1.97361 A21 1.96772 -0.00001 0.00036 -0.00227 -0.00182 1.96590 A22 1.89914 -0.00006 -0.00340 -0.00067 -0.00400 1.89515 A23 1.82583 0.00006 -0.00098 0.00079 -0.00025 1.82558 A24 1.87686 -0.00004 0.00065 -0.00127 -0.00044 1.87641 A25 1.97880 -0.00001 -0.00068 -0.00084 -0.00141 1.97739 A26 1.90160 0.00008 0.00259 -0.00051 0.00187 1.90347 A27 1.96466 -0.00004 -0.00036 0.00044 0.00006 1.96472 A28 1.79454 -0.00002 0.00072 -0.00122 -0.00041 1.79413 A29 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A30 1.91388 0.00000 -0.00188 0.00209 0.00027 1.91415 A31 2.09149 -0.00015 -0.00225 -0.00161 -0.00427 2.08722 A32 1.77311 0.00003 0.00115 0.00115 0.00165 1.77476 A33 1.80441 -0.00007 -0.00247 0.00007 -0.00229 1.80212 A34 1.91345 0.00002 -0.00348 0.00002 -0.00333 1.91011 D1 -0.00471 0.00001 -0.00292 0.00291 -0.00003 -0.00475 D2 -3.13519 -0.00005 0.00494 -0.00721 -0.00228 -3.13747 D3 3.13525 0.00002 -0.00481 0.00492 0.00010 3.13535 D4 0.00477 -0.00003 0.00306 -0.00520 -0.00215 0.00262 D5 -0.00928 -0.00001 -0.00317 -0.00069 -0.00387 -0.01315 D6 3.13894 -0.00002 -0.00113 -0.00190 -0.00302 3.13592 D7 3.13394 -0.00002 -0.00128 -0.00271 -0.00400 3.12994 D8 -0.00102 -0.00003 0.00076 -0.00391 -0.00315 -0.00417 D9 0.01493 0.00001 0.00711 -0.00131 0.00583 0.02076 D10 -3.10125 0.00002 0.01824 -0.00413 0.01408 -3.08717 D11 -3.13780 0.00007 -0.00077 0.00883 0.00808 -3.12972 D12 0.02921 0.00007 0.01035 0.00601 0.01633 0.04554 D13 -0.01129 -0.00003 -0.00528 -0.00248 -0.00777 -0.01907 D14 3.08837 -0.00002 -0.00194 -0.00407 -0.00604 3.08233 D15 3.10505 -0.00003 -0.01637 0.00025 -0.01612 3.08892 D16 -0.07848 -0.00002 -0.01302 -0.00134 -0.01439 -0.09286 D17 1.75817 -0.00005 -0.01956 -0.01279 -0.03233 1.72584 D18 -2.40147 -0.00011 -0.02205 -0.01153 -0.03369 -2.43517 D19 -0.27537 -0.00003 -0.01663 -0.01126 -0.02797 -0.30333 D20 -1.35785 -0.00005 -0.00834 -0.01559 -0.02393 -1.38178 D21 0.76569 -0.00011 -0.01083 -0.01433 -0.02529 0.74040 D22 2.89179 -0.00003 -0.00541 -0.01406 -0.01956 2.87223 D23 -0.00258 0.00003 -0.00075 0.00470 0.00395 0.00138 D24 3.13762 0.00000 0.00286 -0.00116 0.00170 3.13932 D25 -3.10129 0.00001 -0.00428 0.00624 0.00200 -3.09930 D26 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03864 D27 -2.85293 0.00003 0.01372 0.00856 0.02231 -2.83063 D28 -0.86621 0.00004 0.01584 0.00626 0.02217 -0.84405 D29 1.26070 0.00007 0.01503 0.00885 0.02386 1.28456 D30 0.24629 0.00005 0.01716 0.00699 0.02415 0.27044 D31 2.23301 0.00006 0.01928 0.00469 0.02401 2.25702 D32 -1.92327 0.00008 0.01848 0.00728 0.02570 -1.89756 D33 0.01290 -0.00001 0.00500 -0.00311 0.00190 0.01480 D34 -3.13532 0.00000 0.00295 -0.00190 0.00105 -3.13427 D35 -3.12730 0.00002 0.00139 0.00274 0.00415 -3.12315 D36 0.00767 0.00002 -0.00065 0.00395 0.00330 0.01097 D37 -0.51026 0.00017 0.02863 0.02358 0.05223 -0.45803 D38 -2.49407 0.00016 0.03279 0.02313 0.05601 -2.43806 D39 1.62767 0.00006 0.02634 0.02418 0.05043 1.67810 D40 -0.35613 0.00005 0.03050 0.02373 0.05420 -0.30193 D41 -2.68717 0.00009 0.02387 0.02414 0.04799 -2.63919 D42 1.61221 0.00007 0.02803 0.02369 0.05176 1.66397 D43 1.06997 0.00002 0.00984 0.00873 0.01841 1.08838 D44 -3.10909 0.00002 0.01065 0.00687 0.01743 -3.09166 D45 -1.08744 0.00002 0.00981 0.00717 0.01693 -1.07051 D46 -0.38022 -0.00015 -0.02794 -0.02175 -0.04963 -0.42986 D47 1.52060 -0.00021 -0.03136 -0.02115 -0.05258 1.46802 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.159123 0.001800 NO RMS Displacement 0.026826 0.001200 NO Predicted change in Energy=-3.918872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000582 -1.053993 -0.151441 2 6 0 1.709380 -1.555860 0.020815 3 6 0 0.629726 -0.679292 0.218471 4 6 0 0.859906 0.711126 0.215775 5 6 0 2.157781 1.206521 0.040330 6 6 0 3.228011 0.326519 -0.134135 7 1 0 -0.951059 -1.193958 1.560946 8 1 0 3.833876 -1.739985 -0.298418 9 1 0 1.541909 -2.631151 0.009842 10 6 0 -0.731991 -1.210117 0.470475 11 6 0 -0.309179 1.644665 0.350605 12 1 0 2.333944 2.281667 0.036337 13 1 0 4.236727 0.714496 -0.263452 14 1 0 -0.081863 2.681275 0.029561 15 8 0 -1.334356 1.246008 -0.566870 16 16 0 -2.048646 -0.266649 -0.406882 17 8 0 -3.125855 -0.194768 0.582173 18 1 0 -0.834927 -2.271980 0.181351 19 1 0 -0.717986 1.667869 1.379165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395974 0.000000 3 C 2.428620 1.404668 0.000000 4 C 2.798748 2.428754 1.409345 0.000000 5 C 2.420127 2.798606 2.433718 1.400242 0.000000 6 C 1.399227 2.423552 2.808394 2.424517 1.396508 7 H 4.308982 3.095305 2.136820 2.952698 4.211824 8 H 1.089296 2.156222 3.414501 3.888038 3.406750 9 H 2.154337 1.088310 2.164569 3.417361 3.886896 10 C 3.787249 2.506397 1.483089 2.508024 3.791563 11 C 4.299921 3.798250 2.509936 1.502143 2.524705 12 H 3.406801 3.888051 3.421230 2.161385 1.089490 13 H 2.160591 3.409223 3.896839 3.410659 2.157867 14 H 4.846283 4.600212 3.440271 2.191596 2.681608 15 O 4.924862 4.178537 2.860272 2.390275 3.544753 16 S 5.116626 3.995967 2.781189 3.131040 4.479314 17 O 6.229742 5.054424 3.804134 4.103801 5.493088 18 H 4.037991 2.648037 2.164080 3.431117 4.590878 19 H 4.855825 4.257893 2.944946 2.181416 3.205521 6 7 8 9 10 6 C 0.000000 7 H 4.759178 0.000000 8 H 2.159746 5.162459 0.000000 9 H 3.407563 3.268996 2.478369 0.000000 10 C 4.290504 1.112375 4.660375 2.720688 0.000000 11 C 3.805811 3.151938 5.389062 4.671750 2.888411 12 H 2.156622 5.019527 4.305292 4.976325 4.667011 13 H 1.088465 5.820975 2.487566 4.304659 5.378749 14 H 4.065334 4.256533 5.915076 5.555079 3.969887 15 O 4.674175 3.260054 5.974850 4.861878 2.733401 16 S 5.316892 2.436584 6.065191 4.319330 1.842137 17 O 6.415330 2.585752 7.183383 5.296371 2.602690 18 H 4.833135 1.754680 4.723443 2.409931 1.105324 19 H 4.433982 2.877051 5.928508 5.046162 3.018065 11 12 13 14 15 11 C 0.000000 12 H 2.736903 0.000000 13 H 4.680550 2.483240 0.000000 14 H 1.108740 2.448645 4.754398 0.000000 15 O 1.432367 3.859129 5.604599 1.996111 0.000000 16 S 2.693074 5.088954 6.363106 3.570570 1.680457 17 O 3.372061 6.019973 7.466556 4.224084 2.570137 18 H 3.955397 5.549638 5.902420 5.012473 3.631185 19 H 1.107067 3.390312 5.306251 1.803629 2.084450 16 17 18 19 16 S 0.000000 17 O 1.464164 0.000000 18 H 2.416710 3.118304 0.000000 19 H 2.950081 3.146815 4.119569 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 2.992931 -0.936490 -0.172351 2 6 0 1.719014 -1.492001 -0.040871 3 6 0 0.604515 -0.664326 0.173466 4 6 0 0.782517 0.732629 0.229025 5 6 0 2.063393 1.282049 0.094213 6 6 0 3.168261 0.449676 -0.097242 7 1 0 -0.975535 -1.289833 1.468913 8 1 0 3.853389 -1.584953 -0.332579 9 1 0 1.592078 -2.571439 -0.096712 10 6 0 -0.739953 -1.254520 0.382344 11 6 0 -0.422545 1.616398 0.381376 12 1 0 2.199239 2.362258 0.135237 13 1 0 4.163549 0.879357 -0.194870 14 1 0 -0.229468 2.672625 0.104954 15 8 0 -1.418439 1.217093 -0.567531 16 16 0 -2.077905 -0.325997 -0.478584 17 8 0 -3.171523 -0.333223 0.494927 18 1 0 -0.798805 -2.307108 0.050175 19 1 0 -0.847062 1.583598 1.403290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255122 0.6888861 0.5675385 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 341.0977191039 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000467 -0.000521 -0.000747 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789506349720E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 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 -0.000013249 -0.000057761 -0.000023299 2 6 0.000088066 -0.000116008 0.000035230 3 6 0.000028292 0.000449679 0.000296495 4 6 -0.000139732 -0.000374141 -0.000140287 5 6 0.000099676 0.000023240 -0.000149348 6 6 -0.000034064 0.000050896 -0.000078280 7 1 0.000018891 -0.000016441 0.000247097 8 1 -0.000007646 0.000001929 0.000011932 9 1 0.000016346 -0.000027694 0.000039172 10 6 -0.000118998 0.000088613 -0.000289041 11 6 -0.000092428 0.000208140 0.000321565 12 1 0.000021840 -0.000002903 0.000042797 13 1 -0.000004296 -0.000000014 0.000030425 14 1 -0.000006966 0.000070077 -0.000020128 15 8 0.000131230 -0.000290469 -0.000333275 16 16 0.000376987 0.000106090 -0.000035994 17 8 -0.000404673 -0.000061510 0.000284546 18 1 -0.000000589 -0.000041907 -0.000265318 19 1 0.000041315 -0.000009819 0.000025712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449679 RMS 0.000165627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486918 RMS 0.000087847 Search for a local minimum. Step number 3 out of a maximum of 111 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= -4.65D-05 DEPred=-3.92D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3599D-01 Trust test= 1.19D+00 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01366 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07729 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19474 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36574 0.38992 0.40427 Eigenvalues --- 0.41665 0.44435 0.45407 0.45868 0.46142 Eigenvalues --- 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97816655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35694 -0.58786 0.23092 Iteration 1 RMS(Cart)= 0.01032328 RMS(Int)= 0.00007581 Iteration 2 RMS(Cart)= 0.00008405 RMS(Int)= 0.00003328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63788 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00009 2.05669 R6 2.66328 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.80263 0.00000 -0.00004 0.00065 0.00060 2.80324 R8 2.64607 0.00013 0.00011 0.00026 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R10 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.10208 0.00024 0.00035 0.00067 0.00103 2.10311 R14 3.48113 -0.00016 -0.00036 -0.00057 -0.00095 3.48018 R15 2.08876 0.00011 -0.00010 0.00044 0.00034 2.08910 R16 2.09521 0.00007 0.00003 0.00027 0.00029 2.09551 R17 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R18 2.09205 0.00001 0.00023 -0.00012 0.00012 2.09217 R19 3.17560 -0.00005 -0.00050 -0.00042 -0.00093 3.17468 R20 2.76687 0.00049 0.00022 0.00056 0.00077 2.76764 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09933 A5 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10165 -0.00014 -0.00109 -0.00121 -0.00223 2.09942 A9 2.09832 0.00008 0.00127 0.00137 0.00256 2.10088 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07812 0.00003 0.00107 0.00055 0.00156 2.07968 A12 2.10919 0.00000 -0.00103 -0.00046 -0.00144 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00003 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.92005 -0.00003 -0.00121 -0.00020 -0.00138 1.91867 A20 1.97361 0.00001 0.00284 0.00145 0.00416 1.97778 A21 1.96590 -0.00003 -0.00070 -0.00104 -0.00170 1.96420 A22 1.89515 0.00006 -0.00096 0.00033 -0.00060 1.89455 A23 1.82558 0.00008 0.00005 0.00096 0.00099 1.82657 A24 1.87641 -0.00007 -0.00025 -0.00152 -0.00170 1.87471 A25 1.97739 0.00004 -0.00041 0.00030 -0.00008 1.97731 A26 1.90347 -0.00019 0.00031 -0.00121 -0.00094 1.90253 A27 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A28 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.91415 0.00010 0.00036 0.00038 0.00074 1.91489 A31 2.08722 0.00007 -0.00121 -0.00038 -0.00171 2.08551 A32 1.77476 -0.00003 0.00043 0.00046 0.00069 1.77546 A33 1.80212 0.00007 -0.00048 0.00047 0.00002 1.80214 A34 1.91011 0.00013 -0.00071 0.00119 0.00051 1.91063 D1 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00571 D2 -3.13747 -0.00002 -0.00150 0.00182 0.00032 -3.13715 D3 3.13535 0.00000 0.00070 -0.00221 -0.00151 3.13384 D4 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D5 -0.01315 0.00002 -0.00094 0.00063 -0.00032 -0.01347 D6 3.13592 -0.00001 -0.00092 -0.00085 -0.00177 3.13415 D7 3.12994 0.00002 -0.00125 0.00148 0.00023 3.13017 D8 -0.00417 -0.00002 -0.00123 0.00001 -0.00122 -0.00540 D9 0.02076 -0.00003 0.00110 0.00038 0.00148 0.02224 D10 -3.08717 -0.00011 0.00250 -0.00145 0.00105 -3.08611 D11 -3.12972 -0.00001 0.00299 -0.00280 0.00020 -3.12952 D12 0.04554 -0.00009 0.00440 -0.00463 -0.00023 0.04531 D13 -0.01907 0.00004 -0.00204 0.00132 -0.00073 -0.01980 D14 3.08233 0.00003 -0.00189 0.00138 -0.00052 3.08181 D15 3.08892 0.00011 -0.00349 0.00309 -0.00040 3.08853 D16 -0.09286 0.00010 -0.00333 0.00315 -0.00018 -0.09305 D17 1.72584 -0.00002 -0.00883 -0.00688 -0.01570 1.71014 D18 -2.43517 0.00004 -0.00898 -0.00559 -0.01460 -2.44977 D19 -0.30333 -0.00008 -0.00768 -0.00730 -0.01500 -0.31834 D20 -1.38178 -0.00009 -0.00739 -0.00869 -0.01608 -1.39786 D21 0.74040 -0.00004 -0.00753 -0.00741 -0.01498 0.72542 D22 2.87223 -0.00016 -0.00623 -0.00911 -0.01538 2.85685 D23 0.00138 -0.00002 0.00151 -0.00205 -0.00053 0.00085 D24 3.13932 0.00001 0.00021 0.00164 0.00185 3.14117 D25 -3.09930 -0.00001 0.00131 -0.00214 -0.00082 -3.10012 D26 0.03864 0.00002 0.00000 0.00156 0.00156 0.04021 D27 -2.83063 0.00004 0.00606 0.00000 0.00607 -2.82456 D28 -0.84405 -0.00001 0.00572 -0.00028 0.00546 -0.83859 D29 1.28456 0.00000 0.00644 -0.00057 0.00586 1.29042 D30 0.27044 0.00003 0.00625 0.00007 0.00632 0.27676 D31 2.25702 -0.00002 0.00590 -0.00020 0.00571 2.26273 D32 -1.89756 -0.00001 0.00662 -0.00050 0.00611 -1.89145 D33 0.01480 -0.00001 -0.00001 0.00108 0.00107 0.01586 D34 -3.13427 0.00003 -0.00003 0.00255 0.00252 -3.13175 D35 -3.12315 -0.00004 0.00129 -0.00261 -0.00132 -3.12446 D36 0.01097 -0.00001 0.00127 -0.00113 0.00014 0.01110 D37 -0.45803 0.00007 0.01468 0.00870 0.02338 -0.43465 D38 -2.43806 -0.00008 0.01545 0.00710 0.02258 -2.41548 D39 1.67810 0.00008 0.01436 0.00965 0.02398 1.70208 D40 -0.30193 -0.00008 0.01513 0.00806 0.02318 -0.27875 D41 -2.63919 0.00016 0.01383 0.01017 0.02399 -2.61520 D42 1.66397 0.00000 0.01460 0.00857 0.02319 1.68715 D43 1.08838 0.00005 0.00521 0.00357 0.00874 1.09711 D44 -3.09166 0.00002 0.00475 0.00349 0.00821 -3.08345 D45 -1.07051 0.00007 0.00469 0.00398 0.00865 -1.06186 D46 -0.42986 -0.00012 -0.01385 -0.00743 -0.02127 -0.45113 D47 1.46802 0.00000 -0.01443 -0.00631 -0.02076 1.44726 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.059047 0.001800 NO RMS Displacement 0.010319 0.001200 NO Predicted change in Energy=-7.098613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001051 -1.053540 -0.147383 2 6 0 1.709394 -1.555524 0.020480 3 6 0 0.628541 -0.679339 0.215380 4 6 0 0.858291 0.710949 0.212517 5 6 0 2.156767 1.206536 0.040564 6 6 0 3.227976 0.327028 -0.129585 7 1 0 -0.946990 -1.213400 1.555961 8 1 0 3.835036 -1.739416 -0.290774 9 1 0 1.542521 -2.630954 0.009429 10 6 0 -0.732633 -1.214085 0.463882 11 6 0 -0.310051 1.646115 0.343500 12 1 0 2.332940 2.281687 0.038158 13 1 0 4.237165 0.715349 -0.253795 14 1 0 -0.082211 2.680913 0.016498 15 8 0 -1.335455 1.242645 -0.571760 16 16 0 -2.056874 -0.264051 -0.393690 17 8 0 -3.117030 -0.181735 0.613419 18 1 0 -0.834419 -2.271985 0.159545 19 1 0 -0.718040 1.675199 1.372302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395903 0.000000 3 C 2.429080 1.404966 0.000000 4 C 2.798995 2.428612 1.409146 0.000000 5 C 2.419934 2.798129 2.433630 1.400434 0.000000 6 C 1.399207 2.423348 2.808707 2.424838 1.396415 7 H 4.302786 3.087252 2.136511 2.960912 4.217324 8 H 1.089274 2.156166 3.414904 3.888265 3.406612 9 H 2.154097 1.088355 2.164850 3.417269 3.886463 10 C 3.786795 2.505330 1.483408 2.509975 3.793050 11 C 4.300291 3.799078 2.510997 1.502236 2.523924 12 H 3.406543 3.887585 3.421119 2.161529 1.089492 13 H 2.160617 3.409064 3.897107 3.410902 2.157769 14 H 4.845565 4.599703 3.440351 2.191740 2.680931 15 O 4.925225 4.177511 2.858477 2.389625 3.545681 16 S 5.125092 4.003025 2.784759 3.133096 4.483968 17 O 6.226538 5.053042 3.799387 4.093993 5.483465 18 H 4.036044 2.646439 2.163306 3.430156 4.589276 19 H 4.856655 4.261153 2.948829 2.181673 3.202762 6 7 8 9 10 6 C 0.000000 7 H 4.758606 0.000000 8 H 2.159790 5.153145 0.000000 9 H 3.407307 3.255593 2.478020 0.000000 10 C 4.291113 1.112919 4.659300 2.718523 0.000000 11 C 3.805448 3.170580 5.389422 4.673002 2.893754 12 H 2.156367 5.027653 4.305085 4.975905 4.668982 13 H 1.088431 5.819858 2.487759 4.304431 5.379280 14 H 4.064413 4.275916 5.914267 5.554794 3.974192 15 O 4.675337 3.272653 5.975417 4.860585 2.733398 16 S 5.324355 2.436030 6.074693 4.326705 1.841632 17 O 6.408587 2.581044 7.181584 5.298575 2.602587 18 H 4.831306 1.755919 4.721253 2.408576 1.105502 19 H 4.432186 2.903472 5.929243 5.050793 3.028762 11 12 13 14 15 11 C 0.000000 12 H 2.735431 0.000000 13 H 4.679771 2.482887 0.000000 14 H 1.108895 2.448021 4.753263 0.000000 15 O 1.432461 3.861182 5.606534 1.996317 0.000000 16 S 2.691389 5.092910 6.371319 3.569364 1.679966 17 O 3.360509 6.008456 7.459289 4.214403 2.570509 18 H 3.957311 5.548227 5.900506 5.011734 3.624702 19 H 1.107129 3.384707 5.302787 1.803869 2.085110 16 17 18 19 16 S 0.000000 17 O 1.464573 0.000000 18 H 2.415008 3.128171 0.000000 19 H 2.944808 3.127181 4.130930 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 2.995922 -0.933391 -0.167190 2 6 0 1.721969 -1.490556 -0.044073 3 6 0 0.604921 -0.664887 0.166653 4 6 0 0.780792 0.732013 0.225241 5 6 0 2.061873 1.283220 0.097900 6 6 0 3.168996 0.452834 -0.088414 7 1 0 -0.971271 -1.313877 1.454716 8 1 0 3.858095 -1.580565 -0.323203 9 1 0 1.596989 -2.570134 -0.102444 10 6 0 -0.738585 -1.260768 0.367691 11 6 0 -0.424864 1.615925 0.372920 12 1 0 2.196384 2.363436 0.142989 13 1 0 4.164384 0.883984 -0.177831 14 1 0 -0.231676 2.671383 0.093040 15 8 0 -1.418265 1.212501 -0.576999 16 16 0 -2.083836 -0.326584 -0.474453 17 8 0 -3.163283 -0.326699 0.515380 18 1 0 -0.794249 -2.308114 0.018260 19 1 0 -0.851035 1.586476 1.394314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259779 0.6886176 0.5673990 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 341.0992690147 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000171 -0.000287 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789612790297E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 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 -0.000070563 -0.000107349 -0.000024439 2 6 0.000078831 -0.000069408 0.000142002 3 6 -0.000038802 0.000332509 0.000114046 4 6 -0.000106725 -0.000271370 -0.000124222 5 6 0.000119637 0.000001399 0.000023700 6 6 -0.000033561 0.000101054 -0.000018749 7 1 0.000053622 -0.000017835 0.000046546 8 1 -0.000003065 0.000002993 -0.000013084 9 1 -0.000003769 -0.000001607 0.000018814 10 6 -0.000040261 0.000076993 -0.000025489 11 6 -0.000004012 0.000155450 0.000227897 12 1 -0.000008251 0.000003458 -0.000029088 13 1 0.000003032 0.000001239 -0.000040068 14 1 -0.000008549 -0.000007044 0.000019935 15 8 0.000016794 -0.000220736 -0.000180685 16 16 0.000228304 0.000127907 -0.000086796 17 8 -0.000212319 -0.000051471 0.000159247 18 1 0.000000259 -0.000035543 -0.000183567 19 1 0.000029398 -0.000020639 -0.000026000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332509 RMS 0.000107718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260303 RMS 0.000058415 Search for a local minimum. Step number 4 out of a maximum of 111 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= -1.06D-05 DEPred=-7.10D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 8.4853D-01 2.3393D-01 Trust test= 1.50D+00 RLast= 7.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11838 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19262 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33468 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36574 0.38761 0.40390 Eigenvalues --- 0.41698 0.44167 0.45325 0.45857 0.46186 Eigenvalues --- 0.89770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.05116699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77430 -0.66322 -0.57899 0.46791 Iteration 1 RMS(Cart)= 0.00776988 RMS(Int)= 0.00004085 Iteration 2 RMS(Cart)= 0.00005010 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63788 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00079 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.10311 0.00004 0.00098 -0.00048 0.00050 2.10361 R14 3.48018 -0.00007 -0.00082 0.00006 -0.00076 3.47942 R15 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R16 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 3.17468 -0.00009 -0.00069 -0.00039 -0.00107 3.17360 R20 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09933 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00009 -0.00014 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09942 -0.00014 -0.00176 -0.00058 -0.00234 2.09708 A9 2.10088 0.00009 0.00190 0.00057 0.00249 2.10337 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07968 -0.00001 0.00102 -0.00008 0.00097 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00022 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00012 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.91867 -0.00002 -0.00075 -0.00021 -0.00097 1.91770 A20 1.97778 -0.00001 0.00274 0.00050 0.00324 1.98102 A21 1.96420 -0.00003 -0.00162 -0.00036 -0.00196 1.96223 A22 1.89455 0.00006 0.00004 0.00030 0.00035 1.89490 A23 1.82657 0.00005 0.00101 0.00037 0.00138 1.82795 A24 1.87471 -0.00005 -0.00155 -0.00060 -0.00214 1.87257 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.90253 -0.00011 -0.00125 -0.00015 -0.00136 1.90117 A27 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A28 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.91489 0.00006 0.00113 -0.00053 0.00059 1.91548 A31 2.08551 0.00005 -0.00117 -0.00023 -0.00137 2.08414 A32 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A33 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A34 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 D1 -0.00571 0.00003 0.00007 0.00111 0.00119 -0.00452 D2 -3.13715 -0.00002 -0.00139 0.00098 -0.00041 -3.13757 D3 3.13384 0.00005 0.00019 0.00159 0.00178 3.13562 D4 0.00240 -0.00001 -0.00127 0.00145 0.00018 0.00258 D5 -0.01347 0.00002 0.00021 0.00095 0.00116 -0.01231 D6 3.13415 0.00002 -0.00139 0.00233 0.00094 3.13509 D7 3.13017 0.00001 0.00009 0.00047 0.00056 3.13073 D8 -0.00540 0.00001 -0.00151 0.00185 0.00034 -0.00506 D9 0.02224 -0.00006 -0.00020 -0.00273 -0.00293 0.01931 D10 -3.08611 -0.00011 -0.00273 -0.00153 -0.00425 -3.09037 D11 -3.12952 -0.00001 0.00127 -0.00259 -0.00133 -3.13086 D12 0.04531 -0.00005 -0.00127 -0.00139 -0.00265 0.04266 D13 -0.01980 0.00005 0.00005 0.00232 0.00237 -0.01743 D14 3.08181 0.00004 -0.00053 0.00312 0.00259 3.08441 D15 3.08853 0.00008 0.00249 0.00110 0.00360 3.09212 D16 -0.09305 0.00008 0.00191 0.00190 0.00382 -0.08922 D17 1.71014 -0.00002 -0.01027 -0.00459 -0.01485 1.69530 D18 -2.44977 0.00003 -0.00887 -0.00401 -0.01286 -2.46263 D19 -0.31834 -0.00006 -0.01006 -0.00469 -0.01475 -0.33309 D20 -1.39786 -0.00007 -0.01277 -0.00336 -0.01613 -1.41399 D21 0.72542 -0.00001 -0.01137 -0.00278 -0.01414 0.71128 D22 2.85685 -0.00010 -0.01256 -0.00347 -0.01604 2.84081 D23 0.00085 0.00001 0.00024 -0.00029 -0.00005 0.00079 D24 3.14117 -0.00003 0.00082 -0.00205 -0.00123 3.13994 D25 -3.10012 0.00001 0.00079 -0.00111 -0.00032 -3.10044 D26 0.04021 -0.00003 0.00137 -0.00287 -0.00150 0.03871 D27 -2.82456 0.00000 0.00333 -0.00159 0.00174 -2.82281 D28 -0.83859 -0.00002 0.00225 -0.00082 0.00143 -0.83715 D29 1.29042 -0.00002 0.00297 -0.00172 0.00126 1.29168 D30 0.27676 0.00000 0.00277 -0.00078 0.00199 0.27875 D31 2.26273 -0.00003 0.00169 -0.00001 0.00168 2.26441 D32 -1.89145 -0.00002 0.00241 -0.00091 0.00151 -1.88995 D33 0.01586 -0.00004 -0.00036 -0.00135 -0.00172 0.01414 D34 -3.13175 -0.00004 0.00124 -0.00273 -0.00150 -3.13325 D35 -3.12446 0.00000 -0.00095 0.00041 -0.00054 -3.12501 D36 0.01110 0.00000 0.00066 -0.00098 -0.00032 0.01078 D37 -0.43465 0.00002 0.01588 0.00252 0.01840 -0.41625 D38 -2.41548 -0.00007 0.01451 0.00260 0.01711 -2.39838 D39 1.70208 0.00003 0.01679 0.00281 0.01960 1.72168 D40 -0.27875 -0.00006 0.01542 0.00288 0.01830 -0.26045 D41 -2.61520 0.00010 0.01722 0.00309 0.02031 -2.59489 D42 1.68715 0.00001 0.01585 0.00316 0.01901 1.70617 D43 1.09711 0.00002 0.00605 0.00100 0.00706 1.10418 D44 -3.08345 0.00001 0.00531 0.00153 0.00685 -3.07660 D45 -1.06186 0.00004 0.00583 0.00167 0.00750 -1.05436 D46 -0.45113 -0.00003 -0.01415 -0.00171 -0.01586 -0.46698 D47 1.44726 0.00000 -0.01313 -0.00227 -0.01539 1.43187 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.040095 0.001800 NO RMS Displacement 0.007767 0.001200 NO Predicted change in Energy=-4.085088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001234 -1.053342 -0.142941 2 6 0 1.709666 -1.555168 0.024747 3 6 0 0.627766 -0.678841 0.214987 4 6 0 0.857283 0.711062 0.211139 5 6 0 2.156087 1.206709 0.040016 6 6 0 3.227625 0.327473 -0.128237 7 1 0 -0.945407 -1.230870 1.550459 8 1 0 3.835496 -1.739269 -0.284326 9 1 0 1.543149 -2.630690 0.015735 10 6 0 -0.733300 -1.216900 0.457759 11 6 0 -0.310399 1.647359 0.340362 12 1 0 2.331865 2.281920 0.035711 13 1 0 4.236653 0.715967 -0.253170 14 1 0 -0.082160 2.681333 0.010965 15 8 0 -1.335231 1.241224 -0.574670 16 16 0 -2.061998 -0.260880 -0.385275 17 8 0 -3.110499 -0.172651 0.634052 18 1 0 -0.833495 -2.270797 0.138328 19 1 0 -0.718356 1.678753 1.369007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429345 1.405223 0.000000 4 C 2.799111 2.428394 1.408730 0.000000 5 C 2.419831 2.797766 2.433450 1.400658 0.000000 6 C 1.399329 2.423209 2.808868 2.425043 1.396266 7 H 4.298267 3.079348 2.136141 2.968934 4.224039 8 H 1.089255 2.156054 3.415165 3.888361 3.406523 9 H 2.153884 1.088373 2.165027 3.417001 3.886119 10 C 3.786072 2.503999 1.483559 2.511536 3.794331 11 C 4.300499 3.799534 2.511389 1.502276 2.523477 12 H 3.406457 3.887223 3.420848 2.161657 1.089493 13 H 2.160756 3.408952 3.897272 3.411121 2.157670 14 H 4.845493 4.599867 3.440405 2.191938 2.680505 15 O 4.925074 4.177381 2.857195 2.388658 3.545184 16 S 5.130599 4.008585 2.787442 3.134100 4.486305 17 O 6.223554 5.051396 3.795585 4.086942 5.476536 18 H 4.033169 2.644370 2.162287 3.428631 4.586973 19 H 4.856510 4.261523 2.949925 2.181680 3.201792 6 7 8 9 10 6 C 0.000000 7 H 4.760321 0.000000 8 H 2.159929 5.146061 0.000000 9 H 3.407186 3.241571 2.477806 0.000000 10 C 4.291551 1.113184 4.658053 2.715954 0.000000 11 C 3.805167 3.186185 5.389613 4.673620 2.897690 12 H 2.156183 5.037328 4.305031 4.975561 4.670664 13 H 1.088427 5.822113 2.487988 4.304346 5.379761 14 H 4.063829 4.291919 5.914131 5.555109 3.977415 15 O 4.674815 3.283198 5.975287 4.860593 2.733241 16 S 5.328446 2.436128 6.080811 4.332885 1.841227 17 O 6.403360 2.578226 7.179453 5.299123 2.602423 18 H 4.828536 1.757296 4.718117 2.406862 1.105792 19 H 4.431531 2.924104 5.929077 5.051441 3.035688 11 12 13 14 15 11 C 0.000000 12 H 2.734418 0.000000 13 H 4.679258 2.482716 0.000000 14 H 1.108917 2.446969 4.752323 0.000000 15 O 1.432658 3.860467 5.605814 1.996764 0.000000 16 S 2.689985 5.094025 6.375319 3.568386 1.679398 17 O 3.352499 6.000188 7.453687 4.207648 2.571309 18 H 3.958080 5.545924 5.897494 5.010421 3.618618 19 H 1.107035 3.383096 5.301937 1.803937 2.085629 16 17 18 19 16 S 0.000000 17 O 1.464980 0.000000 18 H 2.413120 3.135715 0.000000 19 H 2.940247 3.112909 4.138451 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 2.997749 -0.931245 -0.163209 2 6 0 1.724247 -1.489678 -0.043039 3 6 0 0.605162 -0.665160 0.163046 4 6 0 0.779427 0.731442 0.223492 5 6 0 2.060466 1.284139 0.099769 6 6 0 3.168912 0.455355 -0.084684 7 1 0 -0.969001 -1.335685 1.441914 8 1 0 3.860991 -1.577435 -0.317256 9 1 0 1.600693 -2.569430 -0.101567 10 6 0 -0.737706 -1.265744 0.355273 11 6 0 -0.426622 1.615164 0.369493 12 1 0 2.193527 2.364522 0.145168 13 1 0 4.163857 0.887813 -0.172654 14 1 0 -0.233580 2.670627 0.089439 15 8 0 -1.417674 1.209938 -0.582408 16 16 0 -2.087653 -0.326087 -0.472257 17 8 0 -3.157257 -0.323263 0.528795 18 1 0 -0.790192 -2.307766 -0.011074 19 1 0 -0.854210 1.585707 1.390192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257699 0.6885832 0.5673925 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 341.1082926663 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000107 -0.000220 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789668652670E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 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 -0.000060207 -0.000077537 -0.000011749 2 6 0.000099182 -0.000044504 -0.000001236 3 6 -0.000050759 0.000112881 0.000030543 4 6 -0.000022438 -0.000049747 -0.000026358 5 6 0.000095442 -0.000008411 -0.000046260 6 6 -0.000024324 0.000081877 0.000030396 7 1 0.000019115 -0.000011571 -0.000079992 8 1 0.000011213 0.000008275 0.000009766 9 1 -0.000005770 0.000003510 0.000035136 10 6 -0.000009338 -0.000023902 0.000119066 11 6 0.000046738 0.000067080 0.000046670 12 1 -0.000014337 0.000005810 0.000003971 13 1 0.000006047 -0.000009128 -0.000028126 14 1 -0.000016370 -0.000046339 0.000029970 15 8 -0.000073931 -0.000061528 -0.000030645 16 16 0.000016471 0.000094455 -0.000024302 17 8 -0.000002190 -0.000014172 -0.000007271 18 1 -0.000009870 -0.000017765 -0.000044510 19 1 -0.000004675 -0.000009284 -0.000005071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119066 RMS 0.000045972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082017 RMS 0.000022907 Search for a local minimum. Step number 5 out of a maximum of 111 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= -5.59D-06 DEPred=-4.09D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 8.4853D-01 1.9535D-01 Trust test= 1.37D+00 RLast= 6.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01019 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16029 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33112 0.33573 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38413 0.40342 Eigenvalues --- 0.41690 0.43963 0.45302 0.45833 0.46166 Eigenvalues --- 0.89676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82560767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52527 -0.66960 -0.03305 0.39569 -0.21830 Iteration 1 RMS(Cart)= 0.00230745 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00011 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.08964 0.00003 0.00028 -0.00004 0.00024 2.08988 R16 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 3.17360 -0.00006 -0.00023 -0.00015 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00002 2.08227 A8 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A9 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A20 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A21 1.96223 0.00000 -0.00042 0.00001 -0.00043 1.96180 A22 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A23 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A24 1.87257 0.00000 -0.00071 0.00006 -0.00069 1.87188 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A29 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A30 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08403 A32 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 -0.00452 0.00000 0.00039 -0.00007 0.00032 -0.00420 D2 -3.13757 0.00001 0.00079 -0.00034 0.00045 -3.13712 D3 3.13562 0.00000 0.00051 -0.00019 0.00032 3.13594 D4 0.00258 0.00000 0.00091 -0.00046 0.00045 0.00303 D5 -0.01231 0.00001 0.00093 0.00021 0.00114 -0.01117 D6 3.13509 0.00001 0.00114 0.00001 0.00115 3.13623 D7 3.13073 0.00001 0.00080 0.00034 0.00114 3.13187 D8 -0.00506 0.00001 0.00101 0.00014 0.00115 -0.00391 D9 0.01931 -0.00002 -0.00186 -0.00024 -0.00210 0.01721 D10 -3.09037 -0.00003 -0.00250 -0.00050 -0.00300 -3.09336 D11 -3.13086 -0.00002 -0.00226 0.00004 -0.00223 -3.13308 D12 0.04266 -0.00003 -0.00290 -0.00022 -0.00313 0.03953 D13 -0.01743 0.00002 0.00204 0.00039 0.00244 -0.01500 D14 3.08441 0.00003 0.00225 0.00075 0.00301 3.08741 D15 3.09212 0.00003 0.00267 0.00065 0.00332 3.09544 D16 -0.08922 0.00003 0.00288 0.00101 0.00389 -0.08533 D17 1.69530 -0.00001 -0.00236 -0.00070 -0.00306 1.69224 D18 -2.46263 -0.00001 -0.00155 -0.00079 -0.00234 -2.46496 D19 -0.33309 -0.00003 -0.00280 -0.00060 -0.00339 -0.33648 D20 -1.41399 -0.00002 -0.00300 -0.00096 -0.00396 -1.41794 D21 0.71128 -0.00001 -0.00220 -0.00106 -0.00324 0.70804 D22 2.84081 -0.00003 -0.00344 -0.00087 -0.00429 2.83652 D23 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D24 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D25 -3.10044 -0.00001 -0.00097 -0.00061 -0.00158 -3.10202 D26 0.03871 -0.00001 -0.00106 -0.00021 -0.00126 0.03744 D27 -2.82281 -0.00001 -0.00213 -0.00040 -0.00253 -2.82534 D28 -0.83715 -0.00002 -0.00190 -0.00052 -0.00242 -0.83958 D29 1.29168 -0.00002 -0.00245 -0.00026 -0.00271 1.28897 D30 0.27875 -0.00001 -0.00191 -0.00005 -0.00196 0.27679 D31 2.26441 -0.00001 -0.00168 -0.00016 -0.00185 2.26256 D32 -1.88995 -0.00001 -0.00224 0.00010 -0.00213 -1.89208 D33 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D34 -3.13325 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D35 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D36 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D37 -0.41625 0.00000 0.00077 0.00038 0.00115 -0.41510 D38 -2.39838 -0.00002 0.00008 0.00053 0.00060 -2.39778 D39 1.72168 0.00000 0.00133 0.00044 0.00179 1.72347 D40 -0.26045 -0.00001 0.00064 0.00059 0.00124 -0.25921 D41 -2.59489 0.00001 0.00181 0.00023 0.00204 -2.59284 D42 1.70617 0.00000 0.00112 0.00038 0.00149 1.70766 D43 1.10418 0.00000 0.00047 -0.00021 0.00027 1.10445 D44 -3.07660 0.00000 0.00072 -0.00023 0.00050 -3.07610 D45 -1.05436 0.00000 0.00097 -0.00040 0.00058 -1.05378 D46 -0.46698 0.00002 -0.00011 0.00023 0.00011 -0.46687 D47 1.43187 0.00001 0.00014 0.00020 0.00035 1.43222 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010590 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-5.411266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001352 -1.053454 -0.141641 2 6 0 1.710026 -1.555149 0.027507 3 6 0 0.627804 -0.678523 0.215775 4 6 0 0.857365 0.711257 0.210971 5 6 0 2.156075 1.206864 0.037953 6 6 0 3.227485 0.327553 -0.130030 7 1 0 -0.946474 -1.234026 1.548622 8 1 0 3.835806 -1.739408 -0.281766 9 1 0 1.543681 -2.630713 0.021340 10 6 0 -0.733576 -1.217053 0.456306 11 6 0 -0.310157 1.647576 0.341981 12 1 0 2.331606 2.282115 0.032297 13 1 0 4.236313 0.715878 -0.257187 14 1 0 -0.082121 2.681989 0.014276 15 8 0 -1.335177 1.242620 -0.573547 16 16 0 -2.061929 -0.259475 -0.385776 17 8 0 -3.110800 -0.172794 0.633367 18 1 0 -0.833405 -2.270080 0.133475 19 1 0 -0.717896 1.677215 1.370725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429414 1.405391 0.000000 4 C 2.799146 2.428433 1.408620 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808934 2.425072 1.396183 7 H 4.298247 3.077971 2.136216 2.971073 4.226804 8 H 1.089257 2.156048 3.415304 3.888401 3.406499 9 H 2.153860 1.088369 2.165105 3.416980 3.886168 10 C 3.786026 2.503870 1.483652 2.511904 3.794796 11 C 4.300645 3.799669 2.511262 1.502320 2.523680 12 H 3.406587 3.887284 3.420816 2.161690 1.089498 13 H 2.160790 3.408921 3.897356 3.411229 2.157676 14 H 4.846199 4.600576 3.440587 2.192055 2.680685 15 O 4.925849 4.178761 2.857816 2.388526 3.544580 16 S 5.130967 4.009641 2.787854 3.133801 4.485672 17 O 6.223714 5.051568 3.795696 4.087334 5.477038 18 H 4.032521 2.644125 2.162165 3.428276 4.586420 19 H 4.855576 4.259955 2.948614 2.181640 3.202690 6 7 8 9 10 6 C 0.000000 7 H 4.762178 0.000000 8 H 2.159955 5.145478 0.000000 9 H 3.407263 3.237932 2.477929 0.000000 10 C 4.291806 1.113000 4.657988 2.715424 0.000000 11 C 3.805281 3.188183 5.389780 4.673680 2.898008 12 H 2.156214 5.040665 4.305101 4.975623 4.671113 13 H 1.088439 5.824462 2.487858 4.304360 5.380064 14 H 4.064195 4.293774 5.914942 5.555905 3.977727 15 O 4.674605 3.284580 5.976344 4.862553 2.733590 16 S 5.328030 2.436367 6.081472 4.334621 1.841353 17 O 6.403669 2.578413 7.179630 5.299070 2.602504 18 H 4.827831 1.757508 4.717581 2.406900 1.105916 19 H 4.431691 2.925614 5.927921 5.049140 3.035325 11 12 13 14 15 11 C 0.000000 12 H 2.734494 0.000000 13 H 4.679472 2.482903 0.000000 14 H 1.108784 2.446692 4.752699 0.000000 15 O 1.432775 3.859131 5.605269 1.996864 0.000000 16 S 2.689829 5.092899 6.374614 3.568178 1.679201 17 O 3.352947 6.000638 7.454052 4.207845 2.571552 18 H 3.957939 5.545269 5.896660 5.010152 3.618109 19 H 1.106998 3.384784 5.302684 1.803812 2.085690 16 17 18 19 16 S 0.000000 17 O 1.465025 0.000000 18 H 2.412763 3.136086 0.000000 19 H 2.939811 3.113233 4.138268 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 2.998023 -0.931131 -0.162458 2 6 0 1.724844 -1.489791 -0.041032 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779369 0.731318 0.223619 5 6 0 2.060238 1.284359 0.098210 6 6 0 3.168710 0.455783 -0.086395 7 1 0 -0.969601 -1.340020 1.439322 8 1 0 3.861556 -1.577158 -0.315566 9 1 0 1.601620 -2.569701 -0.097204 10 6 0 -0.737691 -1.266528 0.353235 11 6 0 -0.426720 1.614687 0.371852 12 1 0 2.192868 2.364838 0.142742 13 1 0 4.163415 0.888397 -0.176433 14 1 0 -0.234145 2.670671 0.093976 15 8 0 -1.417951 1.210894 -0.580649 16 16 0 -2.087583 -0.325231 -0.472797 17 8 0 -3.157460 -0.324622 0.528033 18 1 0 -0.789594 -2.307360 -0.016935 19 1 0 -0.853983 1.582934 1.392578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254782 0.6885694 0.5673297 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 341.1008910070 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000004 -0.000043 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789677476910E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 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 -0.000039542 -0.000026199 0.000002251 2 6 0.000040032 0.000012274 -0.000005143 3 6 -0.000027069 0.000017813 -0.000010060 4 6 -0.000014930 -0.000016127 0.000006309 5 6 0.000030914 -0.000025171 0.000001585 6 6 -0.000025500 0.000040371 0.000013843 7 1 -0.000008263 -0.000004435 -0.000027926 8 1 0.000006342 0.000005156 0.000005542 9 1 -0.000007527 0.000003723 0.000002859 10 6 0.000044871 -0.000005658 0.000041186 11 6 0.000042415 -0.000010273 -0.000035139 12 1 -0.000009945 -0.000000383 -0.000005261 13 1 -0.000000304 -0.000006999 -0.000008831 14 1 -0.000001594 -0.000006253 0.000008436 15 8 -0.000031593 -0.000007871 0.000019952 16 16 -0.000032487 0.000024276 0.000011125 17 8 0.000043697 0.000000230 -0.000032386 18 1 -0.000002133 0.000011292 0.000002402 19 1 -0.000007385 -0.000005765 0.000009255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044871 RMS 0.000020758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053800 RMS 0.000010935 Search for a local minimum. Step number 6 out of a maximum of 111 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= -8.82D-07 DEPred=-5.41D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23052 Eigenvalues --- 0.23703 0.24583 0.31380 0.32521 0.32693 Eigenvalues --- 0.32968 0.33074 0.33640 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38088 0.40373 Eigenvalues --- 0.41700 0.43768 0.45232 0.45796 0.46246 Eigenvalues --- 0.90298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.25073339D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22996 -0.25581 -0.04080 0.08531 -0.01866 Iteration 1 RMS(Cart)= 0.00052334 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00010 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R16 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A22 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82832 A24 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A31 2.08403 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00429 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13584 D4 0.00303 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13623 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13187 0.00000 0.00016 0.00014 0.00030 3.13217 D8 -0.00391 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00040 0.00013 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00039 0.00010 -0.00029 -3.09365 D11 -3.13308 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D13 -0.01500 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08741 0.00000 0.00055 0.00005 0.00059 3.08801 D15 3.09544 0.00000 0.00040 0.00007 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00008 0.00061 -0.08472 D17 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D18 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D19 -0.33648 -0.00001 0.00008 -0.00019 -0.00011 -0.33658 D20 -1.41794 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D21 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D22 2.83652 0.00000 0.00009 -0.00021 -0.00013 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -2.82534 -0.00001 -0.00062 -0.00011 -0.00073 -2.82607 D28 -0.83958 0.00000 -0.00054 0.00001 -0.00054 -0.84011 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D31 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D32 -1.89208 0.00000 -0.00046 -0.00008 -0.00054 -1.89262 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00007 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D37 -0.41510 0.00000 -0.00080 0.00001 -0.00078 -0.41588 D38 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D39 1.72347 0.00000 -0.00075 0.00018 -0.00058 1.72289 D40 -0.25921 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D41 -2.59284 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D42 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D43 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D44 -3.07610 0.00000 -0.00028 -0.00003 -0.00031 -3.07641 D45 -1.05378 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D46 -0.46687 0.00002 0.00093 0.00010 0.00103 -0.46584 D47 1.43222 0.00000 0.00088 0.00006 0.00094 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-3.919343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001340 -1.053478 -0.141474 2 6 0 1.710083 -1.555143 0.027873 3 6 0 0.627841 -0.678477 0.215889 4 6 0 0.857418 0.711247 0.210947 5 6 0 2.156068 1.206857 0.037520 6 6 0 3.227424 0.327564 -0.130434 7 1 0 -0.946832 -1.233841 1.548442 8 1 0 3.835874 -1.739397 -0.281309 9 1 0 1.543704 -2.630699 0.022160 10 6 0 -0.733548 -1.216912 0.456270 11 6 0 -0.310027 1.647513 0.342457 12 1 0 2.331467 2.282123 0.031483 13 1 0 4.236211 0.715819 -0.258117 14 1 0 -0.082036 2.682095 0.015343 15 8 0 -1.335250 1.243054 -0.573073 16 16 0 -2.061645 -0.259299 -0.386321 17 8 0 -3.111051 -0.173268 0.632268 18 1 0 -0.833391 -2.269922 0.133444 19 1 0 -0.717671 1.676559 1.371278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.298420 3.078078 2.136287 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160768 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 O 4.926089 4.179126 2.858053 2.388577 3.544493 16 S 5.130740 4.009577 2.787778 3.133628 4.485349 17 O 6.223727 5.051555 3.795777 4.087619 5.477317 18 H 4.032429 2.644110 2.162104 3.428150 4.586290 19 H 4.855159 4.259416 2.948139 2.181537 3.202796 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237826 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673543 2.897802 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487748 4.304339 5.379991 14 H 4.064184 4.293346 5.915033 5.555975 3.977580 15 O 4.674617 3.284311 5.976676 4.862986 2.733683 16 S 5.327677 2.436359 6.081320 4.334621 1.841419 17 O 6.403812 2.578378 7.179634 5.298862 2.602439 18 H 4.827710 1.757428 4.717575 2.406891 1.105900 19 H 4.431558 2.924779 5.927442 5.048406 3.034744 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 1.432782 3.858751 5.605207 1.996902 0.000000 16 S 2.689836 5.092428 6.374189 3.568191 1.679164 17 O 3.353351 6.000907 7.454228 4.208161 2.571436 18 H 3.957764 5.545074 5.896510 5.010085 3.618291 19 H 1.107018 3.385114 5.302725 1.803800 2.085625 16 17 18 19 16 S 0.000000 17 O 1.464983 0.000000 18 H 2.412751 3.135685 0.000000 19 H 2.939893 3.113882 4.137673 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969878 -1.339908 1.439326 8 1 0 3.861563 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096419 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372511 12 1 0 2.192703 2.364848 0.141919 13 1 0 4.163276 0.888363 -0.177551 14 1 0 -0.234129 2.670691 0.095234 15 8 0 -1.418138 1.211263 -0.579903 16 16 0 -2.087368 -0.325065 -0.473043 17 8 0 -3.157665 -0.325122 0.527278 18 1 0 -0.789610 -2.307245 -0.016804 19 1 0 -0.853679 1.582199 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255109 0.6885920 0.5673348 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 341.1030560563 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789677985118E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 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 -0.000007413 -0.000021021 -0.000001953 2 6 0.000023497 -0.000008739 0.000000215 3 6 -0.000016944 0.000002834 0.000000384 4 6 -0.000018663 -0.000005391 0.000004801 5 6 0.000024010 0.000006496 -0.000000355 6 6 0.000003806 0.000021449 0.000001092 7 1 -0.000005455 -0.000000027 -0.000000575 8 1 0.000003541 0.000000955 0.000001839 9 1 -0.000003216 -0.000002017 -0.000003368 10 6 0.000012770 -0.000008873 0.000002925 11 6 0.000005807 0.000000881 -0.000015120 12 1 -0.000001792 0.000003282 -0.000002068 13 1 0.000002168 -0.000002493 -0.000000710 14 1 -0.000002121 0.000001344 0.000000004 15 8 -0.000008130 0.000002987 0.000004923 16 16 -0.000015915 0.000008297 0.000009764 17 8 0.000011690 0.000000084 -0.000012682 18 1 -0.000002855 -0.000001479 0.000002100 19 1 -0.000004788 0.000001431 0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024010 RMS 0.000008858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025613 RMS 0.000005131 Search for a local minimum. Step number 7 out of a maximum of 111 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 7 DE= -5.08D-08 DEPred=-3.92D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.15D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04139 0.06426 0.06521 0.06806 Eigenvalues --- 0.07363 0.09948 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15444 0.16000 0.16002 0.16009 Eigenvalues --- 0.18815 0.21998 0.22241 0.22756 0.22861 Eigenvalues --- 0.23784 0.24545 0.31498 0.31847 0.32696 Eigenvalues --- 0.32955 0.33246 0.34036 0.34887 0.34902 Eigenvalues --- 0.34989 0.35045 0.36294 0.37994 0.40573 Eigenvalues --- 0.41686 0.43137 0.44995 0.45804 0.50679 Eigenvalues --- 0.88083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.51757836D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01724 0.02601 -0.06718 0.03073 -0.00681 Iteration 1 RMS(Cart)= 0.00007734 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 -0.00001 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A22 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A23 1.82832 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A30 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 -0.00429 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13584 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00292 D5 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00002 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00003 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00011 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00009 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 1.69225 0.00000 0.00012 -0.00010 0.00001 1.69226 D18 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D19 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 -1.41795 0.00000 0.00011 -0.00009 0.00002 -1.41794 D21 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D28 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D30 0.27622 0.00000 -0.00010 0.00007 -0.00003 0.27619 D31 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D32 -1.89262 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00004 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00010 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D37 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D38 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39861 D39 1.72289 0.00000 -0.00024 0.00014 -0.00010 1.72279 D40 -0.25972 0.00000 -0.00024 0.00014 -0.00009 -0.25982 D41 -2.59349 0.00000 -0.00025 0.00010 -0.00015 -2.59364 D42 1.70708 0.00000 -0.00024 0.00009 -0.00015 1.70693 D43 1.10396 0.00000 -0.00011 -0.00006 -0.00017 1.10379 D44 -3.07641 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D45 -1.05413 0.00000 -0.00010 -0.00005 -0.00016 -1.05428 D46 -0.46584 0.00000 0.00026 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00026 -0.00004 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.598612D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,19) 109.741 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.24 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2427 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.922 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.135 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.813 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6132 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4389 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.4235 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.7142 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.881 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -148.5962 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) 97.8085 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2525 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2655 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -60.397 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6907 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 82.1141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001340 -1.053478 -0.141474 2 6 0 1.710083 -1.555143 0.027873 3 6 0 0.627841 -0.678477 0.215889 4 6 0 0.857418 0.711247 0.210947 5 6 0 2.156068 1.206857 0.037520 6 6 0 3.227424 0.327564 -0.130434 7 1 0 -0.946832 -1.233841 1.548442 8 1 0 3.835874 -1.739397 -0.281309 9 1 0 1.543704 -2.630699 0.022160 10 6 0 -0.733548 -1.216912 0.456270 11 6 0 -0.310027 1.647513 0.342457 12 1 0 2.331467 2.282123 0.031483 13 1 0 4.236211 0.715819 -0.258117 14 1 0 -0.082036 2.682095 0.015343 15 8 0 -1.335250 1.243054 -0.573073 16 16 0 -2.061645 -0.259299 -0.386321 17 8 0 -3.111051 -0.173268 0.632268 18 1 0 -0.833391 -2.269922 0.133444 19 1 0 -0.717671 1.676559 1.371278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.298420 3.078078 2.136287 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160768 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 O 4.926089 4.179126 2.858053 2.388577 3.544493 16 S 5.130740 4.009577 2.787778 3.133628 4.485349 17 O 6.223727 5.051555 3.795777 4.087619 5.477317 18 H 4.032429 2.644110 2.162104 3.428150 4.586290 19 H 4.855159 4.259416 2.948139 2.181537 3.202796 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237826 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673543 2.897802 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487748 4.304339 5.379991 14 H 4.064184 4.293346 5.915033 5.555975 3.977580 15 O 4.674617 3.284311 5.976676 4.862986 2.733683 16 S 5.327677 2.436359 6.081320 4.334621 1.841419 17 O 6.403812 2.578378 7.179634 5.298862 2.602439 18 H 4.827710 1.757428 4.717575 2.406891 1.105900 19 H 4.431558 2.924779 5.927442 5.048406 3.034744 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 1.432782 3.858751 5.605207 1.996902 0.000000 16 S 2.689836 5.092428 6.374189 3.568191 1.679164 17 O 3.353351 6.000907 7.454228 4.208161 2.571436 18 H 3.957764 5.545074 5.896510 5.010085 3.618291 19 H 1.107018 3.385114 5.302725 1.803800 2.085625 16 17 18 19 16 S 0.000000 17 O 1.464983 0.000000 18 H 2.412751 3.135685 0.000000 19 H 2.939893 3.113882 4.137673 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969878 -1.339908 1.439326 8 1 0 3.861563 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096419 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372511 12 1 0 2.192703 2.364848 0.141919 13 1 0 4.163276 0.888363 -0.177551 14 1 0 -0.234129 2.670691 0.095234 15 8 0 -1.418138 1.211263 -0.579903 16 16 0 -2.087368 -0.325065 -0.473043 17 8 0 -3.157665 -0.325122 0.527278 18 1 0 -0.789610 -2.307245 -0.016804 19 1 0 -0.853679 1.582199 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255109 0.6885920 0.5673348 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX -0.04582 0.04946 -0.10907 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41899 40 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 44 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 45 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 46 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 47 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 48 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 49 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 50 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 51 1D-2 0.00737 -0.00014 0.01541 -0.01636 0.01551 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 57 19 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 43 16 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 44 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 45 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 46 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 47 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 48 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 49 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 50 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 51 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 57 19 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 -0.15626 -0.11265 4 1PZ -0.03359 -0.05037 0.02942 -0.03825 0.04209 5 2 C 1S 0.02851 0.07718 0.02634 -0.15241 0.04468 6 1PX -0.04226 0.01725 0.28551 -0.02476 -0.05346 7 1PY -0.25419 -0.16368 -0.03828 0.20122 -0.19300 8 1PZ 0.00356 -0.07824 0.00014 0.01499 0.10871 9 3 C 1S 0.06735 0.02088 -0.04978 0.24098 -0.01277 10 1PX -0.20585 -0.05650 -0.10244 -0.10637 0.13915 11 1PY -0.07921 0.11048 0.20080 -0.03971 0.13042 12 1PZ 0.06009 -0.13037 0.11319 0.00716 0.19606 13 4 C 1S 0.06883 0.06151 -0.07096 -0.17189 0.13834 14 1PX -0.17983 -0.16732 -0.08914 0.11994 0.11039 15 1PY 0.12332 -0.05273 -0.20613 -0.14746 -0.10538 16 1PZ 0.07954 -0.15603 0.08145 -0.02469 0.11181 17 5 C 1S 0.03857 0.00065 0.09827 0.15339 -0.04269 18 1PX 0.01338 0.08691 0.26108 0.02159 -0.09920 19 1PY 0.25876 0.11425 0.00215 0.28917 -0.06193 20 1PZ 0.03409 -0.07933 0.00698 0.01131 0.08539 21 6 C 1S 0.03646 0.03903 -0.04938 -0.17765 0.03590 22 1PX 0.26429 0.14710 -0.19829 -0.03470 0.24582 23 1PY 0.10021 0.17436 0.21506 -0.03007 0.10487 24 1PZ -0.01696 -0.04380 0.05872 -0.00101 0.03500 25 7 H 1S -0.02091 -0.17285 0.13895 -0.08837 0.25617 26 8 H 1S 0.20945 0.06874 -0.01243 0.26461 0.09132 27 9 H 1S 0.17753 0.14502 0.01212 -0.21935 0.15857 28 10 C 1S -0.01433 -0.08395 0.02393 -0.02308 -0.03712 29 1PX 0.26353 -0.07527 -0.06586 0.20339 -0.10570 30 1PY 0.06081 0.14470 0.19870 0.21121 -0.04779 31 1PZ 0.03802 -0.21951 0.19909 -0.06083 0.40012 32 11 C 1S -0.00242 -0.08373 -0.02759 -0.03045 -0.05796 33 1PX 0.21328 0.03281 -0.23624 -0.20236 -0.06803 34 1PY -0.12243 -0.17632 -0.25071 0.23500 0.01960 35 1PZ 0.13527 -0.39218 0.15885 -0.00561 0.00506 36 12 H 1S 0.18515 0.07757 0.06603 0.28375 -0.07220 37 13 H 1S 0.19990 0.15690 -0.09196 -0.12180 0.20462 38 14 H 1S -0.06516 -0.08423 -0.22607 0.12439 -0.02785 39 15 O 1S 0.02253 -0.06251 -0.10218 -0.01714 0.07735 40 1PX -0.17471 0.41790 0.04765 -0.05490 -0.09946 41 1PY -0.25449 0.10498 -0.08578 0.20166 0.24955 42 1PZ -0.13241 0.03288 0.27614 0.08774 0.04340 43 16 S 1S -0.12211 0.09822 -0.13221 0.07331 0.00087 44 1PX -0.00109 0.06199 0.11112 -0.08894 -0.24310 45 1PY 0.25233 -0.25731 0.04063 -0.02579 -0.03163 46 1PZ -0.08257 0.03880 0.14321 0.02334 0.09692 47 1D 0 -0.01985 0.01268 0.00701 0.01013 0.03325 48 1D+1 -0.00778 -0.00248 0.02733 -0.01124 -0.03078 49 1D-1 0.00403 -0.00517 0.01151 0.01541 0.00064 50 1D+2 -0.02152 0.04857 -0.00948 0.02836 0.01467 51 1D-2 0.02824 -0.00989 0.00659 -0.01970 -0.00488 52 17 O 1S 0.18130 -0.05446 0.07040 -0.13491 -0.26637 53 1PX -0.12873 0.06872 0.00246 0.09832 0.23381 54 1PY 0.11579 -0.13602 0.02673 0.01365 -0.03231 55 1PZ 0.06973 -0.04192 0.16186 -0.14306 -0.24374 56 18 H 1S -0.05377 -0.07315 -0.15086 -0.14480 -0.06987 57 19 H 1S 0.02893 -0.28769 0.14907 0.02973 -0.00505 16 17 18 19 20 O O O O O Eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 1 1 C 1S -0.01185 0.03086 -0.00719 -0.05091 -0.01248 2 1PX 0.30096 -0.03834 -0.06404 0.10170 -0.04966 3 1PY 0.02179 0.23842 -0.16925 0.01352 -0.10784 4 1PZ -0.06577 0.05550 -0.01186 -0.02274 -0.26717 5 2 C 1S -0.04396 0.05629 0.02654 0.04630 -0.01041 6 1PX -0.22703 -0.16588 0.04466 -0.11075 0.02481 7 1PY -0.16980 0.24956 0.30860 -0.09421 0.08296 8 1PZ -0.03866 0.09620 -0.00879 -0.00630 -0.24630 9 3 C 1S -0.02310 -0.00833 0.02874 0.01258 -0.00469 10 1PX 0.06375 0.19303 0.31419 0.05758 0.02935 11 1PY -0.06592 -0.23383 0.17479 0.00750 0.07039 12 1PZ -0.10953 0.05083 -0.07346 -0.02547 -0.21923 13 4 C 1S 0.05049 -0.05516 0.03510 -0.02816 0.01562 14 1PX 0.24206 -0.05224 -0.04638 0.23505 0.00472 15 1PY 0.00869 0.22815 -0.16961 -0.02553 -0.03960 16 1PZ -0.02791 0.01954 0.03908 -0.04935 -0.31843 17 5 C 1S 0.07377 0.00323 -0.05151 -0.01205 -0.02364 18 1PX -0.20681 -0.14194 0.02291 -0.16196 -0.02783 19 1PY -0.11118 0.31185 0.26367 -0.06591 -0.04025 20 1PZ 0.01557 0.04146 0.03680 0.00107 -0.30287 21 6 C 1S -0.02644 -0.02481 -0.04895 0.00857 -0.00570 22 1PX 0.02799 0.14418 0.31507 0.13178 0.03047 23 1PY -0.09416 -0.24037 0.16699 -0.02461 0.14468 24 1PZ -0.02180 -0.01782 -0.01843 -0.02889 -0.28185 25 7 H 1S -0.17856 0.15955 -0.02343 0.06223 0.12810 26 8 H 1S 0.16431 -0.11509 0.03389 0.02882 0.04116 27 9 H 1S 0.12270 -0.14292 -0.20592 0.09536 -0.05855 28 10 C 1S -0.03308 -0.04091 -0.00305 0.00332 0.03001 29 1PX -0.01338 -0.05160 -0.29637 -0.20686 -0.00074 30 1PY -0.17292 0.05641 -0.27204 0.37699 -0.14765 31 1PZ -0.26524 0.26242 -0.12265 0.06009 0.15405 32 11 C 1S -0.03884 -0.02667 0.00109 -0.02877 0.01768 33 1PX -0.31782 0.02233 -0.03358 -0.03405 0.00219 34 1PY -0.22100 -0.25372 0.00284 0.30772 0.12035 35 1PZ 0.15729 -0.13001 0.16977 -0.00199 -0.15690 36 12 H 1S -0.06521 0.21091 0.16854 -0.06328 -0.05291 37 13 H 1S -0.02129 0.01406 0.23530 0.08912 0.08103 38 14 H 1S -0.24370 -0.15755 -0.02559 0.19866 0.12734 39 15 O 1S -0.08673 -0.09460 0.07444 0.00061 -0.13149 40 1PX 0.00544 0.20102 -0.11047 -0.06635 -0.07017 41 1PY -0.03342 -0.16127 0.00520 -0.00466 -0.10289 42 1PZ 0.41543 0.19957 -0.06946 -0.05485 0.19110 43 16 S 1S -0.03569 -0.04595 -0.00188 0.00249 -0.07234 44 1PX 0.04665 0.04163 0.07938 0.35364 -0.03920 45 1PY -0.01390 0.06290 -0.11237 -0.05359 0.29834 46 1PZ 0.07249 0.14111 -0.04335 0.14713 0.09109 47 1D 0 -0.01227 0.02120 -0.01136 0.03203 0.00996 48 1D+1 0.01099 -0.00463 0.02365 0.06303 -0.01074 49 1D-1 0.02784 0.01059 -0.02421 -0.02159 0.04717 50 1D+2 -0.01564 -0.00416 -0.03822 -0.04432 -0.01684 51 1D-2 -0.00394 0.02675 -0.00064 -0.01604 -0.02868 52 17 O 1S 0.01452 -0.04432 0.09216 0.16026 -0.04442 53 1PX 0.00560 0.13486 -0.10113 0.02421 0.10127 54 1PY 0.01888 0.03280 -0.12575 -0.05689 0.39301 55 1PZ 0.06314 0.06929 0.13753 0.48968 0.01283 56 18 H 1S 0.16372 -0.12522 0.21404 -0.25628 0.07469 57 19 H 1S 0.16615 -0.10287 0.12310 -0.00531 -0.10307 21 22 23 24 25 O O O O O Eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 1 1 C 1S 0.00399 -0.01103 0.01986 0.00390 -0.00698 2 1PX 0.28396 -0.21121 0.11686 -0.07160 0.05242 3 1PY -0.24556 -0.05705 0.07449 -0.27257 -0.01307 4 1PZ 0.16073 0.28826 0.02701 -0.09347 -0.05159 5 2 C 1S -0.04597 0.00734 -0.01905 -0.00071 0.03471 6 1PX -0.16293 0.26770 -0.10382 0.03827 -0.10837 7 1PY 0.10533 0.03754 -0.07488 0.28198 0.06048 8 1PZ 0.23543 0.17584 0.01624 -0.05782 -0.05716 9 3 C 1S 0.02724 -0.01671 0.01581 0.00346 -0.02675 10 1PX 0.23486 -0.14580 0.06309 -0.06406 0.08797 11 1PY -0.08586 0.01262 0.07059 -0.31111 -0.06700 12 1PZ 0.12136 0.12164 -0.02589 -0.04534 -0.06567 13 4 C 1S -0.05183 0.04020 0.02450 0.00670 -0.00343 14 1PX 0.00544 0.13333 -0.23181 0.06422 -0.01588 15 1PY -0.02216 0.02944 -0.06395 0.32041 0.07784 16 1PZ 0.06509 0.11104 0.07085 0.02640 0.07215 17 5 C 1S 0.02102 -0.03560 -0.00642 -0.00017 0.01214 18 1PX 0.18468 -0.13855 0.21471 -0.07370 0.01324 19 1PY -0.20965 -0.01924 0.07144 -0.26927 -0.02515 20 1PZ 0.10196 0.23506 0.03872 -0.03168 0.06119 21 6 C 1S -0.03458 0.01994 0.00274 0.00530 -0.00435 22 1PX -0.14563 0.24490 -0.18720 0.04965 -0.01546 23 1PY 0.19201 0.03387 -0.06968 0.28386 0.01841 24 1PZ 0.21820 0.24636 0.07508 -0.05073 0.02133 25 7 H 1S 0.05247 -0.17285 -0.10517 -0.05511 0.03115 26 8 H 1S 0.28408 -0.14950 0.04989 0.10282 0.04788 27 9 H 1S -0.10272 -0.05525 0.06465 -0.24091 -0.02298 28 10 C 1S -0.05410 0.05960 -0.05628 0.01875 0.07618 29 1PX -0.06243 0.13941 -0.06228 0.17234 -0.23191 30 1PY -0.15424 -0.01718 -0.15797 0.11561 0.19931 31 1PZ 0.09416 -0.25001 -0.13699 -0.05146 -0.04657 32 11 C 1S 0.07061 -0.04638 0.00059 0.01235 -0.00420 33 1PX 0.06089 -0.03665 0.17677 0.09180 -0.01810 34 1PY 0.06370 0.10372 -0.02673 -0.15912 -0.16242 35 1PZ -0.19137 -0.16186 0.02803 0.11852 0.11119 36 12 H 1S -0.13038 -0.04024 0.07876 -0.24125 -0.01883 37 13 H 1S -0.08117 0.18779 -0.16870 0.13984 -0.01066 38 14 H 1S 0.12774 0.07743 0.00112 -0.14115 -0.16807 39 15 O 1S -0.11374 -0.07692 0.07929 0.08785 0.04196 40 1PX 0.26902 -0.04158 -0.12220 -0.01042 0.13634 41 1PY -0.28231 0.06683 0.13229 0.05324 0.32752 42 1PZ 0.00510 0.22283 -0.16903 -0.10945 -0.28763 43 16 S 1S 0.07812 -0.02132 -0.15651 -0.08943 0.07186 44 1PX 0.06691 0.04668 0.04695 -0.00659 0.04223 45 1PY 0.09665 0.13871 0.04966 -0.07268 -0.05553 46 1PZ -0.08709 0.09806 0.29923 0.13847 -0.05364 47 1D 0 -0.00818 0.00849 0.09588 0.03848 0.00607 48 1D+1 0.00345 0.00212 -0.06214 -0.04365 0.04962 49 1D-1 0.00753 0.05636 0.00396 -0.02341 0.05688 50 1D+2 -0.01161 0.00264 -0.03175 0.00654 0.07662 51 1D-2 0.03066 -0.06792 -0.03865 0.02595 -0.18997 52 17 O 1S 0.05571 -0.01091 -0.08899 -0.05666 0.02102 53 1PX -0.08978 0.09076 0.57401 0.27653 -0.18720 54 1PY 0.09273 0.35918 0.13757 -0.18731 0.65547 55 1PZ 0.05951 0.06633 0.28536 0.05084 -0.09808 56 18 H 1S 0.05424 0.09800 0.12248 -0.07982 -0.08929 57 19 H 1S -0.11850 -0.14353 -0.02848 0.07467 0.11495 26 27 28 29 30 O O O O V Eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 -0.00416 1 1 C 1S -0.00549 0.00058 0.00282 0.00828 0.00111 2 1PX -0.06348 0.02945 -0.06331 -0.01918 0.06040 3 1PY 0.03047 -0.02172 0.03117 -0.00527 -0.03588 4 1PZ -0.03221 0.27771 -0.44737 0.04102 0.49857 5 2 C 1S -0.02650 -0.00313 -0.00767 -0.02083 0.00205 6 1PX 0.10071 0.07776 0.01384 0.02173 -0.03588 7 1PY -0.06542 -0.03574 -0.00319 -0.00142 0.01732 8 1PZ -0.02931 0.55715 0.00142 -0.15321 -0.26573 9 3 C 1S 0.00489 -0.00254 0.00393 0.00929 0.01875 10 1PX -0.06404 0.02611 0.05111 -0.07289 -0.05230 11 1PY 0.08083 -0.02732 -0.02667 -0.01150 0.01878 12 1PZ 0.04058 0.24946 0.46419 -0.13389 -0.24323 13 4 C 1S -0.07541 0.00856 0.01678 0.02136 0.00411 14 1PX 0.23463 -0.03883 0.03832 -0.02681 0.05769 15 1PY -0.16642 0.02746 -0.02349 0.01553 -0.01673 16 1PZ -0.01291 -0.26921 0.49438 -0.11615 0.49307 17 5 C 1S 0.02704 0.00494 -0.00634 0.01006 -0.01085 18 1PX -0.12906 -0.07373 0.01559 -0.00674 -0.02595 19 1PY 0.03342 0.03021 -0.00069 -0.00362 0.01945 20 1PZ 0.00506 -0.54699 0.04066 0.08593 -0.31221 21 6 C 1S -0.01868 -0.00061 0.00235 0.00117 0.00344 22 1PX 0.10099 -0.03030 -0.05728 0.02662 -0.02749 23 1PY -0.05131 0.02047 0.03193 -0.01358 0.01579 24 1PZ -0.05878 -0.27935 -0.43689 0.17140 -0.19125 25 7 H 1S -0.00737 -0.05424 -0.08832 0.09798 0.05350 26 8 H 1S -0.06439 -0.00237 -0.00406 -0.01364 0.00040 27 9 H 1S 0.03601 -0.00347 -0.00152 -0.00712 -0.00037 28 10 C 1S -0.02828 -0.01656 -0.04476 -0.11676 0.00786 29 1PX 0.14511 0.02646 0.07306 0.24400 -0.02749 30 1PY -0.10885 -0.01651 -0.06877 -0.16399 0.02803 31 1PZ 0.02906 -0.04850 -0.05612 0.22182 0.00784 32 11 C 1S -0.00511 0.00921 -0.01115 0.02932 -0.05544 33 1PX -0.20371 -0.03476 0.01290 -0.10638 0.10500 34 1PY 0.08213 -0.06321 0.01307 -0.09901 0.06864 35 1PZ 0.15352 0.05667 -0.09942 -0.04744 0.08989 36 12 H 1S 0.03721 -0.00073 -0.00079 0.00174 -0.00240 37 13 H 1S 0.05830 0.00357 -0.00162 0.00633 -0.00264 38 14 H 1S 0.00580 -0.06905 0.03041 -0.08343 0.05580 39 15 O 1S -0.01195 0.00287 -0.01971 -0.06240 0.10096 40 1PX 0.55842 -0.04317 0.05254 -0.00871 0.05962 41 1PY -0.28629 0.11631 0.06266 0.23431 -0.14617 42 1PZ -0.42363 -0.06539 0.08560 -0.00773 0.16573 43 16 S 1S -0.05431 0.08621 0.14769 0.38277 -0.05226 44 1PX 0.00705 0.00671 0.02492 -0.13112 -0.11033 45 1PY 0.04995 -0.04858 -0.04363 -0.05132 -0.24325 46 1PZ -0.01634 -0.07362 -0.10142 -0.44692 -0.15092 47 1D 0 0.04945 0.02958 0.03111 0.15055 0.00992 48 1D+1 -0.09957 0.01558 0.02519 0.04584 -0.01611 49 1D-1 -0.01514 0.01419 0.02960 0.05709 0.04872 50 1D+2 0.05092 -0.01391 -0.02635 -0.09264 -0.02007 51 1D-2 0.04837 -0.03158 -0.01575 -0.00017 0.01869 52 17 O 1S -0.01615 0.01324 0.02086 0.03235 0.01358 53 1PX 0.26529 0.01667 -0.00150 0.11692 0.09594 54 1PY 0.07822 0.06269 0.05843 0.02031 0.11939 55 1PZ -0.02074 0.11173 0.16344 0.47893 0.01627 56 18 H 1S 0.05753 0.01679 0.04641 -0.00993 -0.03878 57 19 H 1S 0.21918 0.07707 -0.11177 0.02713 -0.07638 31 32 33 34 35 V V V V V Eigenvalues -- -0.00128 0.01079 0.03006 0.04475 0.08389 1 1 C 1S -0.00025 -0.00088 0.00841 -0.00388 -0.00072 2 1PX -0.00062 0.03506 -0.00580 0.01280 0.05296 3 1PY -0.00120 -0.01816 -0.00792 0.00293 -0.02919 4 1PZ -0.00225 0.26918 0.03537 0.03496 0.41843 5 2 C 1S -0.00869 0.00017 -0.04168 -0.00721 0.00461 6 1PX -0.04962 -0.01703 0.05768 0.01405 -0.05363 7 1PY 0.02529 0.01273 -0.03998 -0.00454 0.02920 8 1PZ -0.46436 -0.12725 0.08201 -0.00291 -0.39212 9 3 C 1S -0.00084 -0.03240 0.03609 -0.04746 -0.00227 10 1PX 0.07551 0.00996 -0.03191 0.07047 0.04213 11 1PY -0.03045 0.00336 -0.01211 0.02202 -0.03258 12 1PZ 0.49023 -0.13363 -0.15916 -0.04443 0.37967 13 4 C 1S 0.00448 0.01207 0.01153 0.03491 -0.01612 14 1PX -0.00444 0.01878 0.00269 -0.02786 -0.03668 15 1PY -0.00293 -0.01731 -0.01644 0.01786 0.00243 16 1PZ -0.03389 0.26357 -0.04700 0.00059 -0.34699 17 5 C 1S -0.00459 0.01121 -0.01371 -0.01181 0.01519 18 1PX -0.05076 -0.02142 0.03459 0.02002 0.03437 19 1PY 0.02853 0.00277 -0.00224 0.00631 -0.03067 20 1PZ -0.46025 -0.08994 0.13982 0.03533 0.38796 21 6 C 1S 0.00136 -0.00312 0.00343 0.00247 -0.00574 22 1PX 0.05563 -0.01615 -0.01815 -0.00920 -0.04429 23 1PY -0.03209 0.00945 0.00727 0.00777 0.02310 24 1PZ 0.47221 -0.15834 -0.14037 -0.05010 -0.41414 25 7 H 1S -0.08882 -0.00657 -0.02575 0.05516 -0.07119 26 8 H 1S -0.00077 0.00021 -0.01248 -0.00080 -0.00040 27 9 H 1S -0.00046 -0.00293 -0.00331 0.00147 -0.00203 28 10 C 1S -0.05325 -0.02199 -0.19856 -0.11105 0.02053 29 1PX 0.08973 0.06119 0.30072 0.21335 -0.03633 30 1PY -0.06451 -0.06258 -0.24399 -0.13774 0.03085 31 1PZ 0.02857 0.02461 0.19997 0.13239 -0.01433 32 11 C 1S -0.01504 0.05198 -0.07240 -0.01324 0.05571 33 1PX 0.02868 -0.14383 0.14852 -0.01461 -0.07546 34 1PY 0.00962 -0.07137 0.06676 0.01703 -0.05806 35 1PZ 0.02486 -0.12881 0.12419 0.01445 -0.09441 36 12 H 1S 0.00321 0.00156 0.00250 0.00039 0.00020 37 13 H 1S -0.00090 0.00227 -0.00272 -0.00521 0.00390 38 14 H 1S -0.00382 -0.05281 0.00110 -0.01443 0.00091 39 15 O 1S 0.01488 -0.17197 0.09652 -0.02555 -0.02044 40 1PX 0.01052 0.05822 0.08226 -0.11013 -0.10933 41 1PY 0.02391 0.31455 0.00245 0.13156 -0.06753 42 1PZ -0.01785 -0.21794 0.00816 0.06147 -0.07147 43 16 S 1S 0.05995 0.14296 0.20097 -0.01980 -0.03843 44 1PX 0.10162 0.14277 0.06836 0.71388 -0.02854 45 1PY -0.07644 0.56897 -0.33006 -0.11240 -0.08211 46 1PZ 0.17512 0.24996 0.53583 -0.19087 -0.00555 47 1D 0 -0.03174 0.01487 -0.09655 0.06895 -0.03122 48 1D+1 0.01453 0.05904 0.10739 -0.33903 -0.00480 49 1D-1 0.01514 -0.08396 0.08432 0.06062 -0.01798 50 1D+2 -0.01427 0.06119 -0.11131 0.14448 -0.04236 51 1D-2 0.00351 -0.03134 0.06732 0.00414 0.00786 52 17 O 1S -0.01886 -0.03853 -0.10477 0.16292 0.00213 53 1PX -0.09832 -0.18883 -0.31314 0.13978 0.01969 54 1PY 0.02825 -0.25901 0.13449 0.02981 0.03264 55 1PZ -0.00948 0.01479 0.07463 -0.31242 -0.00344 56 18 H 1S 0.02796 0.05307 -0.02937 -0.03087 0.02027 57 19 H 1S 0.01131 -0.00964 0.02498 -0.02388 0.05113 36 37 38 39 40 V V V V V Eigenvalues -- 0.11188 0.12387 0.13384 0.15742 0.16469 1 1 C 1S -0.03561 0.06593 -0.04388 0.07413 -0.00760 2 1PX 0.08336 -0.10455 0.12888 0.03891 0.24939 3 1PY 0.04394 0.01208 0.18324 0.17796 -0.01590 4 1PZ 0.03850 0.03579 -0.01177 0.00071 -0.02853 5 2 C 1S -0.00523 0.05034 0.10779 -0.03511 -0.03833 6 1PX 0.08386 -0.20609 0.02893 0.04474 0.38986 7 1PY 0.01771 0.07108 0.16131 0.12616 -0.15411 8 1PZ -0.06503 0.00366 0.02118 0.01587 -0.07160 9 3 C 1S -0.04958 0.10393 -0.21170 0.37259 0.31331 10 1PX 0.23930 -0.29208 0.29622 -0.20182 0.10859 11 1PY 0.14186 0.08705 0.33426 0.32339 -0.23923 12 1PZ 0.06297 0.09607 -0.04717 0.01750 -0.00412 13 4 C 1S -0.05184 0.14644 0.14018 -0.33357 0.26581 14 1PX 0.20273 -0.34600 -0.07729 0.30795 0.03783 15 1PY 0.03451 0.29526 0.31985 0.29197 0.21610 16 1PZ -0.16647 -0.03617 0.05837 0.02349 0.00527 17 5 C 1S -0.07756 -0.02981 -0.09668 0.03612 -0.02104 18 1PX 0.17927 -0.13886 0.07679 0.05720 0.29966 19 1PY 0.03944 0.08274 0.13255 0.13929 0.05372 20 1PZ 0.06374 0.06887 -0.01731 -0.01797 -0.03396 21 6 C 1S -0.02551 0.07846 0.00353 -0.08081 0.03317 22 1PX 0.04201 -0.13804 -0.02091 0.05134 0.18296 23 1PY 0.00436 0.12657 0.16970 0.16626 -0.02988 24 1PZ -0.05977 -0.00349 0.02365 0.01415 -0.02327 25 7 H 1S 0.02818 -0.06837 0.06618 -0.10709 0.10935 26 8 H 1S -0.01268 0.07482 0.06390 0.01548 -0.24337 27 9 H 1S 0.05062 0.00717 0.11477 0.20282 -0.08209 28 10 C 1S 0.11718 -0.11497 0.14776 -0.13140 -0.00862 29 1PX 0.15894 -0.22058 0.37383 -0.18397 -0.13812 30 1PY 0.14642 -0.10109 0.22728 -0.05048 -0.17380 31 1PZ -0.06495 0.07503 -0.07166 0.13747 -0.11442 32 11 C 1S -0.09786 -0.31908 -0.06865 0.19146 -0.07318 33 1PX 0.49633 -0.15211 -0.33325 0.12235 -0.13598 34 1PY 0.12733 0.39597 0.10808 -0.10616 0.17753 35 1PZ 0.28032 0.21485 -0.09026 -0.12945 -0.06330 36 12 H 1S -0.00672 -0.07909 -0.09134 -0.21371 -0.07599 37 13 H 1S -0.05077 0.02406 -0.08184 -0.05626 -0.22270 38 14 H 1S -0.11556 -0.08287 -0.01735 -0.12172 -0.11681 39 15 O 1S 0.10299 0.03714 -0.03253 -0.01952 -0.01446 40 1PX 0.28538 0.20503 -0.07075 -0.07508 0.02008 41 1PY 0.16311 0.04395 -0.09334 0.00625 -0.02751 42 1PZ 0.27798 0.12436 -0.10419 -0.03604 -0.00420 43 16 S 1S 0.05535 0.02864 -0.01206 -0.00650 -0.00642 44 1PX -0.01818 0.02325 -0.07313 0.04337 -0.00481 45 1PY 0.22407 0.11563 -0.10451 -0.02648 0.02341 46 1PZ -0.07744 -0.02801 0.04715 0.00386 -0.00831 47 1D 0 0.10742 0.06639 -0.08278 0.01154 -0.04743 48 1D+1 0.07236 0.01035 0.01773 -0.04760 -0.02648 49 1D-1 0.06450 0.00818 0.00557 -0.02308 -0.06020 50 1D+2 0.17040 0.06439 -0.03587 -0.07284 -0.03238 51 1D-2 -0.10056 -0.01608 0.08501 0.04349 -0.02360 52 17 O 1S 0.00130 0.00245 -0.01671 0.00712 0.00062 53 1PX 0.00720 -0.01061 -0.00232 -0.00663 0.00615 54 1PY -0.10293 -0.03645 0.04098 0.02103 0.00037 55 1PZ 0.02464 0.00018 0.02960 -0.02342 0.00273 56 18 H 1S 0.08299 0.03326 0.11911 0.11670 -0.22823 57 19 H 1S 0.04336 0.01207 0.00936 0.02692 0.08301 41 42 43 44 45 V V V V V Eigenvalues -- 0.16926 0.17406 0.17635 0.18299 0.19065 1 1 C 1S 0.10973 0.20605 0.09625 0.13839 -0.16904 2 1PX 0.14802 -0.13143 -0.33331 -0.13433 0.11395 3 1PY 0.46756 0.16853 -0.12886 -0.02529 0.05084 4 1PZ 0.01828 0.02663 0.03849 0.00944 -0.01441 5 2 C 1S -0.00577 0.09855 -0.25345 -0.23103 0.16578 6 1PX 0.23425 -0.32624 -0.21142 0.03843 0.09455 7 1PY 0.05699 0.11387 -0.18804 -0.25469 0.10205 8 1PZ -0.03563 0.05193 -0.00039 -0.00491 0.00517 9 3 C 1S -0.03305 -0.30065 0.08073 0.08807 -0.09838 10 1PX 0.02593 -0.31118 0.12669 0.18246 -0.07836 11 1PY -0.24046 -0.06976 0.09602 -0.25011 -0.03646 12 1PZ 0.00320 0.03318 0.02432 -0.09116 -0.02202 13 4 C 1S -0.00657 0.35240 -0.01988 0.20133 -0.04817 14 1PX -0.07737 0.29486 0.16907 0.14401 -0.10393 15 1PY -0.26365 -0.10293 0.09234 -0.02105 -0.15243 16 1PZ -0.02161 -0.03094 -0.00154 0.00933 0.07614 17 5 C 1S -0.04555 -0.09853 -0.23950 -0.27179 0.01855 18 1PX -0.31235 0.41139 -0.06381 -0.00573 -0.13418 19 1PY 0.15348 0.04750 0.20734 0.21328 -0.09398 20 1PZ 0.05219 -0.05132 0.01556 0.00437 -0.01290 21 6 C 1S -0.08171 -0.19904 0.13660 0.12945 0.02896 22 1PX -0.13817 0.21856 -0.26025 -0.17150 -0.03175 23 1PY 0.52205 0.12956 0.02913 0.15719 -0.02538 24 1PZ 0.04906 -0.01462 0.03290 0.03407 0.00980 25 7 H 1S 0.08409 -0.04867 0.33656 -0.34284 -0.06216 26 8 H 1S 0.08568 0.05137 0.12594 -0.01803 0.07524 27 9 H 1S 0.11013 0.00204 0.00287 -0.07801 -0.02625 28 10 C 1S 0.02861 0.03505 0.01041 0.00317 0.01218 29 1PX -0.02053 -0.02760 0.07546 -0.06341 -0.01260 30 1PY -0.11284 -0.08641 -0.15009 0.26152 0.03625 31 1PZ -0.09829 0.01067 -0.30193 0.31654 0.04759 32 11 C 1S -0.00955 -0.06067 0.04183 -0.05612 -0.07446 33 1PX 0.05996 0.02702 0.07195 -0.01763 0.23792 34 1PY -0.07526 -0.02811 0.04247 -0.01741 0.26993 35 1PZ 0.05671 -0.08740 -0.16450 -0.08688 -0.45086 36 12 H 1S -0.09886 -0.01738 -0.00297 0.00771 0.10452 37 13 H 1S -0.01334 -0.10841 0.13286 -0.00833 0.01321 38 14 H 1S 0.09408 0.04884 -0.14678 0.03090 -0.36172 39 15 O 1S 0.00999 -0.00562 -0.01304 -0.00718 -0.01176 40 1PX 0.01954 -0.00402 -0.02387 -0.02317 -0.03187 41 1PY 0.01454 0.00153 -0.00933 -0.01659 -0.00171 42 1PZ 0.01978 0.00594 -0.00600 -0.00361 0.04803 43 16 S 1S 0.00334 0.00156 -0.00044 -0.01602 -0.00629 44 1PX -0.00281 0.00706 -0.01760 0.01497 0.00814 45 1PY 0.02543 0.00062 0.00447 -0.02140 -0.01332 46 1PZ -0.00281 0.00001 0.00951 -0.02566 -0.01929 47 1D 0 -0.00192 -0.00263 -0.13800 0.12475 -0.04800 48 1D+1 0.00809 -0.01365 -0.04003 0.03871 -0.04597 49 1D-1 0.00138 -0.00380 -0.02219 -0.00896 -0.00652 50 1D+2 0.02121 -0.01587 -0.02383 -0.00676 -0.06863 51 1D-2 -0.07387 0.00335 -0.04640 0.08030 0.12094 52 17 O 1S -0.00060 0.00097 -0.00541 0.01048 0.00526 53 1PX 0.00175 -0.00132 0.00891 0.00363 0.00852 54 1PY -0.01905 0.00020 -0.00411 0.01669 0.02355 55 1PZ 0.00354 -0.00227 0.02006 -0.02815 -0.00607 56 18 H 1S -0.18685 -0.11662 -0.28426 0.35832 0.04303 57 19 H 1S -0.02966 0.13844 0.15582 0.11180 0.54247 46 47 48 49 50 V V V V V Eigenvalues -- 0.19571 0.19953 0.20470 0.20768 0.20973 1 1 C 1S 0.41284 0.14722 -0.05781 0.00011 -0.02044 2 1PX -0.05797 0.04195 -0.06530 -0.01568 -0.02229 3 1PY 0.05415 -0.05693 0.07766 0.00646 0.05447 4 1PZ 0.01046 -0.00838 0.01430 0.00238 0.01012 5 2 C 1S -0.24878 -0.07260 -0.31019 0.01395 0.02050 6 1PX -0.13412 -0.03548 0.14307 -0.02048 0.02268 7 1PY -0.10742 -0.01418 0.26337 -0.03424 0.00650 8 1PZ 0.00895 0.00049 -0.00134 0.00015 -0.01476 9 3 C 1S -0.01326 0.06624 0.10911 -0.03264 0.02286 10 1PX 0.15943 0.03399 0.05153 0.04975 -0.10873 11 1PY -0.07897 0.03628 -0.09758 0.03369 -0.10124 12 1PZ -0.02518 0.00776 -0.01560 -0.00342 0.05498 13 4 C 1S -0.02799 -0.08016 0.07299 0.00063 0.04236 14 1PX -0.19950 -0.10937 -0.00891 -0.01512 0.05800 15 1PY -0.08707 0.07854 0.13948 -0.01204 -0.02645 16 1PZ 0.02304 0.03155 0.00824 0.00969 -0.03314 17 5 C 1S 0.31435 0.15927 -0.20367 0.04724 -0.12942 18 1PX 0.06079 0.00289 0.11412 0.00913 -0.01216 19 1PY -0.09797 -0.00799 -0.33900 0.03984 -0.10411 20 1PZ -0.01675 -0.00379 -0.03176 -0.00195 0.00290 21 6 C 1S -0.39352 -0.08522 -0.20996 -0.03163 0.06825 22 1PX 0.08790 0.04141 -0.06893 -0.01994 0.08221 23 1PY 0.04962 -0.01301 -0.06386 -0.02508 0.09090 24 1PZ -0.00467 -0.00459 0.00328 0.00174 -0.00625 25 7 H 1S 0.06785 0.21475 -0.05406 -0.05357 0.43996 26 8 H 1S -0.25263 -0.17775 0.12140 0.01429 0.06243 27 9 H 1S 0.08087 0.03641 0.48481 -0.03563 -0.02180 28 10 C 1S -0.04308 -0.17185 0.02562 0.14953 -0.35521 29 1PX 0.04723 0.01972 -0.04712 0.01201 -0.06634 30 1PY 0.12480 0.06856 -0.03879 -0.05522 0.19947 31 1PZ -0.02361 -0.11193 0.02901 -0.05284 -0.25695 32 11 C 1S 0.13879 -0.42097 -0.08305 0.12133 0.06305 33 1PX 0.00379 0.04573 -0.06747 -0.04193 0.00130 34 1PY 0.24130 -0.25307 -0.00113 0.10019 0.01442 35 1PZ -0.01172 -0.17667 -0.00345 -0.03446 0.07648 36 12 H 1S -0.15227 -0.13491 0.43393 -0.06421 0.18765 37 13 H 1S 0.22488 0.04124 0.23174 0.04960 -0.15313 38 14 H 1S -0.29513 0.44570 0.05299 -0.15132 -0.04430 39 15 O 1S 0.00290 -0.00292 -0.00248 0.00301 -0.00697 40 1PX -0.00013 -0.00451 0.00764 -0.02672 0.01577 41 1PY -0.00325 -0.01205 -0.01833 -0.09978 0.07908 42 1PZ 0.00155 0.02131 -0.00042 -0.05472 -0.01367 43 16 S 1S -0.00027 -0.01129 -0.00497 -0.04609 0.00067 44 1PX -0.01092 0.00905 0.00340 0.01163 0.00538 45 1PY -0.01086 0.00474 0.00320 -0.00137 0.02754 46 1PZ -0.00737 0.01780 -0.00104 0.06589 0.03765 47 1D 0 -0.09391 0.13768 0.06623 0.72293 0.18935 48 1D+1 -0.01669 0.06141 0.01516 0.09305 -0.07521 49 1D-1 -0.04283 0.22058 -0.00674 0.36052 0.07258 50 1D+2 0.01407 0.02680 -0.02262 -0.37773 -0.11426 51 1D-2 0.09350 -0.13411 -0.05511 -0.10897 0.48617 52 17 O 1S -0.00128 -0.00037 0.00238 0.00710 -0.01227 53 1PX 0.01183 -0.01785 -0.00380 -0.08346 -0.06373 54 1PY 0.02459 -0.05193 -0.00898 -0.06293 0.06224 55 1PZ 0.01677 -0.02748 -0.01388 -0.14983 -0.02523 56 18 H 1S 0.11740 0.12976 -0.05635 -0.15637 0.29091 57 19 H 1S -0.06604 0.41019 0.03413 -0.05460 -0.10638 51 52 53 54 55 V V V V V Eigenvalues -- 0.21365 0.21553 0.21825 0.22188 0.22960 1 1 C 1S -0.02123 -0.33415 -0.06525 0.10177 0.00163 2 1PX 0.03530 -0.28022 -0.20764 -0.25780 -0.01001 3 1PY -0.02570 0.26395 -0.18366 0.20529 0.00864 4 1PZ -0.00550 0.05303 0.01333 0.04588 0.00220 5 2 C 1S -0.00250 -0.00296 -0.32468 -0.03591 -0.01483 6 1PX 0.01556 0.17105 -0.03202 -0.07293 0.01082 7 1PY 0.00792 -0.12410 0.25629 -0.31321 -0.01569 8 1PZ -0.00432 -0.03081 0.02050 -0.01003 -0.00375 9 3 C 1S -0.00624 0.08106 -0.06632 0.11823 0.03862 10 1PX 0.07219 0.04370 0.06887 0.17107 0.00740 11 1PY 0.04827 -0.13251 -0.13015 0.14784 0.00108 12 1PZ 0.00221 -0.01141 -0.01869 -0.02132 0.00156 13 4 C 1S -0.01854 0.07559 0.00884 -0.18189 -0.00661 14 1PX -0.01723 -0.03308 -0.10989 -0.13874 0.01198 15 1PY 0.02587 -0.00050 -0.15024 0.12483 0.01924 16 1PZ -0.00783 0.00144 0.00744 0.02950 0.00504 17 5 C 1S 0.08209 0.23086 0.19430 0.04267 -0.01129 18 1PX 0.03883 0.19430 -0.07957 -0.08218 0.00356 19 1PY 0.10019 0.11927 0.14172 -0.33634 -0.01006 20 1PZ 0.00456 -0.01655 0.01665 -0.01068 -0.00221 21 6 C 1S -0.08410 -0.19171 0.30674 -0.02174 -0.00363 22 1PX -0.11884 0.02944 0.28887 0.35344 0.00284 23 1PY -0.09962 -0.21490 -0.03674 0.20042 0.00543 24 1PZ 0.00687 -0.01729 -0.03757 -0.02885 0.00045 25 7 H 1S -0.13781 0.06909 -0.02747 -0.10831 -0.09282 26 8 H 1S -0.02582 0.55278 0.09136 0.20625 0.00892 27 9 H 1S 0.02106 -0.09847 0.43138 -0.23084 0.00301 28 10 C 1S 0.24256 -0.10785 0.04413 0.14469 0.10753 29 1PX -0.02847 -0.02547 0.01245 0.03361 -0.07863 30 1PY -0.10846 0.06107 0.00827 -0.06388 -0.08940 31 1PZ -0.02905 -0.00606 0.00274 0.03115 0.02332 32 11 C 1S -0.14972 -0.02993 0.00149 -0.07931 0.05673 33 1PX 0.04917 -0.03204 0.02231 0.01105 -0.04025 34 1PY -0.10962 0.01641 0.03619 -0.02849 0.00122 35 1PZ 0.04118 0.00584 -0.01409 -0.02809 -0.03347 36 12 H 1S -0.15525 -0.27966 -0.23309 0.24760 0.01629 37 13 H 1S 0.19143 0.18006 -0.42208 -0.32178 -0.00162 38 14 H 1S 0.17644 0.02441 -0.02596 0.05279 -0.03660 39 15 O 1S -0.00754 0.00104 0.00265 0.00048 -0.01233 40 1PX 0.04057 0.00227 -0.00059 -0.00039 -0.06326 41 1PY 0.13008 -0.01134 0.00198 0.00363 0.00419 42 1PZ 0.05423 -0.00247 0.00913 0.01941 -0.07999 43 16 S 1S 0.02203 -0.00227 -0.00149 0.00222 -0.01896 44 1PX -0.00619 0.00229 -0.00185 -0.00272 0.00446 45 1PY 0.04263 -0.00368 -0.00129 -0.00313 0.02602 46 1PZ -0.01415 -0.00022 -0.00363 -0.00716 -0.01828 47 1D 0 0.20826 -0.04064 0.03846 0.07120 -0.17614 48 1D+1 -0.05606 0.01058 0.01844 0.02908 0.25497 49 1D-1 -0.32346 0.03121 -0.03001 -0.11907 0.70832 50 1D+2 -0.01575 0.03505 0.01381 0.02809 0.43587 51 1D-2 0.67955 -0.05345 0.05341 0.04619 0.36527 52 17 O 1S -0.00734 0.00011 0.00084 0.00110 0.01032 53 1PX -0.04418 0.00575 -0.00050 -0.00180 0.06810 54 1PY 0.12607 -0.00972 0.01079 0.01874 -0.04169 55 1PZ -0.00008 0.00490 -0.00332 -0.00314 0.03234 56 18 H 1S -0.23690 0.11134 -0.03668 -0.11223 -0.11496 57 19 H 1S 0.06905 0.00340 0.01828 0.06940 -0.01915 56 57 V V Eigenvalues -- 0.23361 0.26548 1 1 C 1S -0.01024 -0.00131 2 1PX 0.02882 0.00221 3 1PY -0.00577 0.00015 4 1PZ -0.00383 -0.00026 5 2 C 1S 0.03218 0.00463 6 1PX 0.00071 -0.00075 7 1PY 0.02594 0.00378 8 1PZ 0.00160 0.00047 9 3 C 1S -0.00467 -0.00272 10 1PX -0.06096 -0.01002 11 1PY -0.00040 0.00292 12 1PZ 0.00691 0.00062 13 4 C 1S 0.01030 -0.00172 14 1PX 0.02897 0.00115 15 1PY -0.01041 0.00068 16 1PZ 0.00879 -0.00349 17 5 C 1S -0.01929 -0.00036 18 1PX 0.00349 0.00055 19 1PY 0.01270 -0.00024 20 1PZ -0.00288 0.00048 21 6 C 1S 0.00305 -0.00018 22 1PX -0.02455 -0.00072 23 1PY -0.00484 -0.00051 24 1PZ 0.00344 -0.00003 25 7 H 1S 0.10824 0.03090 26 8 H 1S -0.01358 -0.00032 27 9 H 1S -0.00421 -0.00131 28 10 C 1S -0.14087 -0.05340 29 1PX 0.06646 0.04319 30 1PY -0.06394 -0.02808 31 1PZ -0.03265 0.00686 32 11 C 1S 0.09137 -0.03087 33 1PX -0.03753 0.02293 34 1PY 0.04218 -0.00676 35 1PZ -0.09935 0.04045 36 12 H 1S 0.00574 -0.00042 37 13 H 1S 0.01671 0.00066 38 14 H 1S -0.08584 0.01709 39 15 O 1S 0.02030 -0.01735 40 1PX -0.13615 0.06180 41 1PY -0.14997 0.08945 42 1PZ -0.00852 -0.00027 43 16 S 1S -0.02011 -0.06338 44 1PX 0.02251 0.21178 45 1PY -0.14055 0.03689 46 1PZ 0.04362 -0.13112 47 1D 0 0.39343 -0.22507 48 1D+1 0.44107 0.73328 49 1D-1 -0.36785 -0.09943 50 1D+2 0.60144 -0.41472 51 1D-2 -0.07869 0.07535 52 17 O 1S 0.00132 0.13052 53 1PX -0.00080 0.24852 54 1PY 0.05392 0.01437 55 1PZ -0.01343 -0.23520 56 18 H 1S 0.03019 0.00834 57 19 H 1S 0.01039 -0.00409 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.05808 1.02440 3 1PY -0.03925 -0.04416 1.00303 4 1PZ -0.01037 -0.00868 0.00729 0.97848 5 2 C 1S 0.29248 -0.45571 -0.18889 0.04316 1.10880 6 1PX 0.44340 -0.50774 -0.27880 0.13008 -0.00868 7 1PY 0.20621 -0.27763 -0.01465 -0.01292 -0.06699 8 1PZ -0.04323 0.13145 -0.01283 0.65767 -0.00488 9 3 C 1S -0.00344 0.01933 -0.00160 -0.00334 0.29824 10 1PX 0.00059 0.00413 0.00624 0.00116 0.37900 11 1PY 0.00209 -0.02315 0.00590 0.00272 -0.28555 12 1PZ 0.00064 -0.00355 -0.00025 0.00129 -0.07213 13 4 C 1S -0.02408 0.01028 -0.01082 -0.00543 -0.00735 14 1PX -0.01440 -0.00616 -0.01455 -0.03710 -0.00008 15 1PY 0.00809 -0.01219 -0.01257 0.01601 0.01130 16 1PZ 0.00227 -0.03961 0.02553 -0.32109 0.00087 17 5 C 1S 0.00143 0.00840 -0.00638 0.00097 -0.02269 18 1PX 0.00058 0.00736 -0.02022 -0.00459 -0.00148 19 1PY 0.01074 0.00938 0.01789 0.00003 0.01613 20 1PZ 0.00083 0.00142 0.00182 0.01113 0.00183 21 6 C 1S 0.28957 0.05157 0.48810 0.02738 0.00149 22 1PX -0.06766 0.09885 -0.09116 0.06213 0.00940 23 1PY -0.48667 -0.09743 -0.63087 -0.07755 0.00569 24 1PZ -0.02450 0.06163 -0.07761 0.64386 -0.00060 25 7 H 1S -0.00047 -0.00012 0.00042 -0.00554 0.01364 26 8 H 1S 0.57074 0.63301 -0.47438 -0.11199 -0.01937 27 9 H 1S -0.01543 0.01521 0.00312 -0.00057 0.56936 28 10 C 1S 0.02449 -0.03500 -0.01317 0.00919 -0.01984 29 1PX 0.03512 -0.05008 -0.02028 -0.00711 -0.02906 30 1PY 0.01019 -0.01732 -0.00588 0.00811 0.01416 31 1PZ -0.00815 0.00950 0.00546 -0.01918 0.01003 32 11 C 1S 0.00427 -0.00111 -0.00126 0.01000 0.01963 33 1PX 0.00636 -0.00314 0.00204 -0.01353 0.03244 34 1PY -0.00717 0.00138 -0.00101 -0.01455 -0.02315 35 1PZ -0.00159 0.00261 -0.00040 0.00860 0.00049 36 12 H 1S 0.04413 0.00559 0.06314 0.00527 0.00877 37 13 H 1S -0.01827 0.00148 -0.01912 -0.00095 0.04390 38 14 H 1S -0.00139 -0.00033 0.00229 -0.01642 -0.00674 39 15 O 1S -0.00054 0.00032 0.00076 -0.00740 0.00473 40 1PX -0.00251 -0.00278 0.00151 -0.03454 -0.00093 41 1PY 0.00202 -0.00133 -0.00058 0.00494 0.00329 42 1PZ 0.00044 -0.00398 0.00115 -0.02514 0.00117 43 16 S 1S -0.00093 0.00071 0.00070 -0.01188 0.00857 44 1PX -0.00313 0.00429 0.00060 0.00183 0.02097 45 1PY 0.00263 -0.00464 -0.00182 0.00759 -0.01399 46 1PZ -0.00556 0.01067 0.00214 0.00507 0.02616 47 1D 0 0.00110 -0.00214 -0.00030 -0.00267 -0.00497 48 1D+1 -0.00134 0.00234 0.00106 -0.00165 0.00727 49 1D-1 0.00097 -0.00193 -0.00016 -0.00498 -0.00224 50 1D+2 0.00096 -0.00242 -0.00068 0.00050 0.00063 51 1D-2 0.00076 -0.00178 -0.00053 -0.00246 -0.00670 52 17 O 1S 0.00075 -0.00147 -0.00050 0.00104 -0.00201 53 1PX 0.00403 -0.00661 -0.00210 0.00162 -0.01600 54 1PY -0.00226 0.00296 0.00173 -0.00662 0.00666 55 1PZ 0.00030 -0.00064 0.00044 -0.00671 -0.00380 56 18 H 1S 0.00452 -0.00653 -0.00078 0.00153 -0.01498 57 19 H 1S -0.00177 0.00561 -0.00375 0.03787 0.00019 6 7 8 9 10 6 1PX 0.98439 7 1PY 0.01267 1.07204 8 1PZ 0.00858 0.00105 1.04234 9 3 C 1S -0.39968 0.29695 0.07008 1.07995 10 1PX -0.34532 0.33767 0.16130 0.00871 0.91869 11 1PY 0.35225 -0.15440 -0.09496 0.00324 -0.01758 12 1PZ 0.15711 -0.10022 0.62176 -0.00257 0.00610 13 4 C 1S 0.01178 -0.01859 -0.00219 0.30291 0.04971 14 1PX 0.00270 0.01786 0.00116 -0.06854 0.10954 15 1PY -0.02123 0.02042 0.00260 -0.48698 -0.08109 16 1PZ -0.00087 -0.00204 0.00929 -0.02099 0.07298 17 5 C 1S -0.00554 -0.01583 -0.00144 -0.00651 0.00030 18 1PX -0.02547 0.00454 -0.03372 0.01455 -0.00108 19 1PY 0.00754 0.00754 0.01861 0.01561 -0.01631 20 1PZ -0.03992 0.02281 -0.32285 0.00060 -0.00066 21 6 C 1S -0.00345 -0.01099 -0.00055 -0.02486 -0.01484 22 1PX 0.01244 -0.00704 -0.00427 0.01454 -0.00077 23 1PY 0.02362 0.01735 -0.00045 0.00817 0.01635 24 1PZ -0.00116 0.00294 -0.01284 0.00001 -0.04682 25 7 H 1S -0.02282 0.01619 -0.06563 0.00953 -0.00822 26 8 H 1S -0.01709 -0.01147 0.00215 0.04725 0.04727 27 9 H 1S -0.09245 -0.79194 -0.04077 -0.01282 -0.02420 28 10 C 1S 0.01920 0.00745 -0.00346 0.25088 -0.40331 29 1PX 0.02818 -0.02103 -0.00425 0.44276 -0.53409 30 1PY 0.00934 -0.00558 -0.00339 0.20471 -0.29848 31 1PZ -0.01503 0.00286 -0.04554 -0.07370 0.12025 32 11 C 1S -0.02397 0.02044 0.00203 -0.00740 -0.00137 33 1PX -0.03936 0.03206 0.01483 -0.01837 0.00898 34 1PY 0.02728 -0.02009 -0.00241 0.01456 0.02084 35 1PZ -0.00077 0.00078 -0.00230 -0.00997 0.00422 36 12 H 1S 0.00107 0.00412 0.00072 0.04582 0.00422 37 13 H 1S 0.05676 0.02748 -0.00586 0.00705 0.00751 38 14 H 1S 0.00840 -0.00743 0.00099 0.03618 0.00973 39 15 O 1S -0.00584 0.00498 0.00558 -0.01118 0.01073 40 1PX 0.00209 -0.00062 0.00308 -0.01514 0.01529 41 1PY -0.00314 -0.00003 -0.00336 0.02099 -0.02310 42 1PZ -0.00246 0.00400 -0.00121 -0.01426 0.00818 43 16 S 1S -0.00989 0.00425 0.00801 0.00127 0.00253 44 1PX -0.01540 0.00936 0.04047 0.01447 -0.02327 45 1PY 0.01583 -0.01051 -0.02603 0.01574 -0.02587 46 1PZ -0.02622 0.01336 0.04019 -0.01279 0.02542 47 1D 0 0.00417 -0.00304 -0.01321 0.00286 -0.00308 48 1D+1 -0.00771 0.00380 0.00358 -0.00878 0.01068 49 1D-1 0.00215 -0.00075 -0.00122 0.00373 -0.00657 50 1D+2 0.00282 -0.00128 0.00236 0.01386 -0.02832 51 1D-2 0.00597 -0.00443 -0.01014 0.00656 -0.00508 52 17 O 1S 0.00316 -0.00131 -0.00013 0.00764 -0.01234 53 1PX 0.01603 -0.00862 -0.02018 0.01784 -0.02542 54 1PY -0.00727 0.00584 0.01192 -0.02141 0.02550 55 1PZ 0.00152 -0.00163 -0.00990 -0.01057 0.01695 56 18 H 1S 0.01446 -0.01769 0.01952 0.00538 -0.00579 57 19 H 1S 0.00014 0.00017 -0.00234 0.00091 -0.00594 11 12 13 14 15 11 1PY 0.94566 12 1PZ 0.00265 0.96000 13 4 C 1S 0.48529 0.02925 1.10263 14 1PX -0.10168 0.05498 -0.01784 0.97785 15 1PY -0.61693 -0.06001 0.01285 0.00072 0.98107 16 1PZ -0.05851 0.63818 0.01253 0.00233 0.00170 17 5 C 1S -0.00445 -0.00419 0.29936 0.43782 0.19143 18 1PX 0.01526 0.00647 -0.45876 -0.50140 -0.28085 19 1PY 0.01400 0.00252 -0.20103 -0.27234 -0.01107 20 1PZ -0.00071 0.00611 0.04889 0.11841 0.00079 21 6 C 1S -0.00489 0.00244 -0.00163 -0.00341 -0.00067 22 1PX 0.01331 -0.04000 0.01700 0.01341 0.02105 23 1PY -0.01925 0.01971 -0.00159 -0.00993 0.00446 24 1PZ 0.01565 -0.32004 -0.00395 -0.00378 -0.00158 25 7 H 1S -0.00696 0.04862 0.00172 -0.00577 -0.00437 26 8 H 1S -0.03818 -0.00993 0.00695 0.00606 -0.00279 27 9 H 1S 0.00384 0.00382 0.04459 -0.00908 -0.06072 28 10 C 1S -0.16866 0.03274 -0.01127 0.00322 0.02113 29 1PX -0.29109 0.11508 -0.02076 0.01468 0.03068 30 1PY -0.03354 0.01498 -0.02027 -0.00944 0.03369 31 1PZ 0.03716 0.15548 -0.00453 -0.00187 -0.00416 32 11 C 1S -0.00962 -0.01640 0.24839 -0.35246 0.25372 33 1PX -0.03390 0.01718 0.38344 -0.39363 0.36970 34 1PY 0.01984 0.01955 -0.29495 0.37106 -0.18672 35 1PZ -0.00753 -0.01286 -0.06117 0.08482 -0.05192 36 12 H 1S 0.06072 0.00190 -0.01492 -0.02636 -0.00228 37 13 H 1S 0.00288 -0.00138 0.04637 0.05608 0.02593 38 14 H 1S 0.04933 0.02634 -0.01140 0.02040 -0.00471 39 15 O 1S -0.00549 0.00990 0.01070 -0.00652 0.01709 40 1PX -0.01086 0.05034 -0.06264 0.05692 -0.04983 41 1PY -0.01071 0.00361 0.04150 -0.03826 0.03883 42 1PZ -0.01894 0.03802 0.01218 -0.00387 0.01345 43 16 S 1S -0.01049 0.02859 -0.00263 -0.00224 0.00448 44 1PX 0.00737 -0.01720 -0.02477 0.02442 -0.00712 45 1PY 0.00589 -0.01030 -0.00054 -0.01047 -0.00703 46 1PZ 0.01094 -0.01223 -0.00811 0.00642 0.01496 47 1D 0 -0.00473 0.00900 0.00362 -0.00347 -0.00096 48 1D+1 0.00223 0.00346 0.00589 -0.00992 0.01155 49 1D-1 -0.00805 0.01048 0.00331 -0.00103 0.00283 50 1D+2 -0.00589 -0.00396 -0.01138 0.01222 -0.00275 51 1D-2 -0.00169 0.00810 -0.00829 0.00895 -0.01168 52 17 O 1S -0.00122 -0.00449 -0.00279 0.00362 -0.00411 53 1PX -0.01107 -0.00081 0.00270 -0.00046 -0.00891 54 1PY 0.00480 0.00360 -0.00144 0.00611 -0.00154 55 1PZ -0.00371 0.01683 0.00885 -0.01162 0.00580 56 18 H 1S -0.01423 -0.01472 0.03847 -0.00572 -0.05036 57 19 H 1S 0.00802 -0.05725 -0.01621 0.02297 -0.02177 16 17 18 19 20 16 1PZ 1.03889 17 5 C 1S -0.04599 1.10612 18 1PX 0.12780 0.01199 0.96976 19 1PY -0.00137 0.07032 0.00607 1.06337 20 1PZ 0.63921 0.00028 0.00664 0.00486 0.98584 21 6 C 1S 0.00069 0.29188 0.38418 -0.29918 -0.06242 22 1PX -0.00254 -0.39784 -0.35819 0.34638 0.14226 23 1PY 0.00278 0.28623 0.34983 -0.15949 -0.09460 24 1PZ -0.01825 0.06789 0.14556 -0.09275 0.65114 25 7 H 1S -0.07100 0.00251 -0.00360 -0.00130 -0.00211 26 8 H 1S -0.00096 0.04409 0.04875 -0.03959 -0.00705 27 9 H 1S -0.00110 0.00955 -0.00135 -0.00492 -0.00090 28 10 C 1S -0.00092 0.01990 -0.02876 -0.01476 -0.00226 29 1PX -0.00200 0.03542 -0.05024 -0.02424 0.00860 30 1PY 0.00609 0.01720 -0.02310 -0.00966 -0.00187 31 1PZ -0.05108 -0.00254 0.00372 0.00296 -0.00467 32 11 C 1S 0.03397 -0.02419 0.02045 -0.00969 -0.01743 33 1PX 0.09330 -0.01782 0.01423 0.00602 0.01960 34 1PY -0.04510 -0.00181 -0.01876 -0.00863 0.02243 35 1PZ 0.14239 0.01501 -0.01659 -0.00053 -0.00829 36 12 H 1S 0.00329 0.57005 0.09500 0.79207 0.03327 37 13 H 1S -0.00597 -0.01889 -0.01147 0.01450 0.00090 38 14 H 1S -0.01449 -0.01300 0.01394 0.00985 0.02227 39 15 O 1S 0.02986 0.00782 -0.00896 -0.00204 0.01404 40 1PX -0.02370 0.02744 -0.02510 -0.01499 0.05511 41 1PY 0.01624 -0.00282 0.00186 0.00224 -0.00765 42 1PZ 0.01002 0.01993 -0.02111 -0.00665 0.03812 43 16 S 1S -0.00165 0.00535 -0.00581 -0.00379 0.01008 44 1PX 0.02825 0.00426 -0.00713 -0.00519 0.00238 45 1PY -0.04801 -0.00562 0.00532 -0.00109 -0.00787 46 1PZ 0.04480 -0.00337 0.00301 -0.00045 -0.00522 47 1D 0 -0.01111 0.00157 -0.00127 0.00018 0.00193 48 1D+1 0.00561 -0.00042 0.00138 0.00041 0.00102 49 1D-1 0.00360 0.00309 -0.00331 -0.00079 0.00568 50 1D+2 0.00403 0.00411 -0.00524 -0.00238 0.00333 51 1D-2 -0.01439 0.00077 -0.00137 -0.00084 0.00160 52 17 O 1S -0.00200 0.00073 -0.00121 -0.00049 0.00011 53 1PX -0.01836 0.00085 -0.00126 0.00065 -0.00122 54 1PY 0.01651 0.00349 -0.00227 -0.00009 0.00980 55 1PZ -0.01122 0.00001 0.00109 0.00066 0.00357 56 18 H 1S 0.02063 -0.00518 0.00741 0.00370 0.00111 57 19 H 1S 0.02147 0.02431 -0.03569 -0.00762 -0.05497 21 22 23 24 25 21 6 C 1S 1.10529 22 1PX 0.06590 1.05163 23 1PY 0.02613 0.03369 0.99162 24 1PZ -0.00533 -0.00172 -0.00624 1.01818 25 7 H 1S -0.00118 0.00689 -0.00288 0.04619 0.79084 26 8 H 1S -0.01884 0.00504 0.02089 0.00007 0.00220 27 9 H 1S 0.04391 -0.00969 -0.06285 -0.00390 0.00245 28 10 C 1S 0.00447 -0.00235 0.00137 0.00144 0.50179 29 1PX 0.00736 -0.00145 -0.00172 0.00126 -0.17473 30 1PY 0.00572 -0.00306 -0.00084 0.00015 -0.02254 31 1PZ -0.00190 0.00570 -0.00353 0.03354 0.80540 32 11 C 1S 0.02551 -0.03259 0.02122 0.01036 0.00634 33 1PX 0.03085 -0.03715 0.02827 -0.00190 -0.00889 34 1PY -0.01887 0.02609 -0.01690 -0.00665 -0.01051 35 1PZ -0.00740 0.00777 -0.00509 -0.01727 -0.00424 36 12 H 1S -0.01689 0.01609 -0.00936 -0.00402 0.00070 37 13 H 1S 0.57123 0.72897 0.31738 -0.06652 0.00089 38 14 H 1S 0.00249 -0.00340 0.00040 0.00022 -0.00155 39 15 O 1S -0.00043 0.00029 0.00076 -0.00771 -0.00335 40 1PX -0.00904 0.01173 -0.00799 -0.00285 0.00116 41 1PY 0.00434 -0.00469 0.00336 0.00274 -0.00167 42 1PZ -0.00242 0.00461 -0.00160 -0.00040 -0.02343 43 16 S 1S -0.00047 0.00053 -0.00003 -0.00061 0.02607 44 1PX -0.00166 -0.00085 0.00121 -0.02571 -0.02443 45 1PY 0.00222 -0.00035 -0.00111 0.02095 0.00619 46 1PZ 0.00015 -0.00475 0.00386 -0.02810 0.02624 47 1D 0 0.00000 0.00137 -0.00109 0.00870 0.02403 48 1D+1 0.00065 -0.00141 0.00102 -0.00125 0.03360 49 1D-1 -0.00019 0.00068 -0.00029 -0.00048 -0.01471 50 1D+2 -0.00055 0.00106 -0.00086 -0.00283 -0.01588 51 1D-2 -0.00065 0.00189 -0.00158 0.00598 0.01043 52 17 O 1S -0.00018 0.00048 -0.00040 -0.00010 -0.00887 53 1PX 0.00026 0.00203 -0.00190 0.01240 -0.02929 54 1PY -0.00195 0.00106 0.00008 -0.00949 -0.00577 55 1PZ 0.00053 0.00030 -0.00027 0.00929 0.02538 56 18 H 1S -0.00058 -0.00103 -0.00033 -0.01541 0.05018 57 19 H 1S -0.00476 0.00622 -0.00400 -0.00332 0.01778 26 27 28 29 30 26 8 H 1S 0.85412 27 9 H 1S -0.01344 0.84641 28 10 C 1S -0.00763 -0.01358 1.13563 29 1PX -0.01332 -0.01483 -0.06568 1.09588 30 1PY -0.00454 -0.00923 0.00958 -0.04426 1.17209 31 1PZ 0.00298 0.00420 -0.00947 0.00410 0.02106 32 11 C 1S 0.00578 -0.00696 -0.02815 0.01519 -0.02483 33 1PX 0.00862 -0.01153 0.01598 -0.05255 0.01248 34 1PY -0.00464 0.00860 0.01967 -0.00656 0.00930 35 1PZ -0.00054 -0.00025 0.02234 -0.03543 0.02722 36 12 H 1S -0.01329 0.00970 -0.00846 -0.01266 -0.00844 37 13 H 1S -0.01261 -0.01220 0.00549 0.00943 0.00273 38 14 H 1S -0.00032 0.00748 0.00662 0.00100 -0.00245 39 15 O 1S 0.00115 -0.00136 0.01855 -0.03205 0.00344 40 1PX -0.00095 -0.00027 -0.02212 0.02375 -0.00249 41 1PY 0.00031 -0.00078 0.03384 -0.05003 0.07153 42 1PZ -0.00006 -0.00323 -0.01649 0.02391 -0.03040 43 16 S 1S 0.00156 0.00000 0.07637 -0.14096 0.11716 44 1PX 0.00338 0.00309 0.28276 -0.31835 0.31632 45 1PY -0.00344 0.00077 -0.17590 0.25010 -0.09265 46 1PZ 0.00628 0.00339 0.22588 -0.33499 0.26433 47 1D 0 -0.00129 -0.00061 -0.05927 0.07512 -0.05001 48 1D+1 0.00156 0.00053 0.04619 -0.07670 0.06919 49 1D-1 -0.00054 -0.00116 -0.02591 0.04454 -0.02110 50 1D+2 -0.00096 -0.00006 0.03963 -0.02501 0.08141 51 1D-2 -0.00133 0.00004 -0.07590 0.10206 -0.06482 52 17 O 1S -0.00074 -0.00014 0.00162 0.00899 0.00090 53 1PX -0.00400 -0.00212 -0.11022 0.14954 -0.12770 54 1PY 0.00190 0.00027 0.06190 -0.06280 0.02632 55 1PZ -0.00044 -0.00102 -0.07492 0.07066 -0.06826 56 18 H 1S -0.00364 0.02113 0.50759 -0.02823 -0.76886 57 19 H 1S -0.00014 0.00074 0.00413 -0.00261 0.01035 31 32 33 34 35 31 1PZ 1.20833 32 11 C 1S 0.01843 1.09790 33 1PX -0.02462 0.04000 0.88610 34 1PY -0.02077 0.06972 -0.00391 1.04868 35 1PZ -0.03418 0.08559 -0.13534 -0.09012 0.98805 36 12 H 1S 0.00241 -0.01442 -0.01260 0.01333 0.00345 37 13 H 1S -0.00116 -0.00833 -0.00925 0.00781 0.00359 38 14 H 1S -0.00201 0.52440 0.15914 0.77555 -0.22958 39 15 O 1S -0.02329 0.07886 -0.20728 -0.09936 -0.18938 40 1PX 0.01679 0.27535 -0.29191 -0.21767 -0.40093 41 1PY -0.02698 0.07629 -0.14591 0.06614 -0.11947 42 1PZ -0.00603 0.25447 -0.45253 -0.20543 -0.30504 43 16 S 1S -0.07852 0.05014 -0.07577 -0.02435 -0.07923 44 1PX -0.27571 0.01108 0.01216 0.01423 0.00274 45 1PY 0.17762 0.02409 0.04474 0.05320 0.01302 46 1PZ -0.12751 -0.02339 0.04501 0.02074 0.02330 47 1D 0 0.08064 0.00761 -0.02337 -0.01562 -0.01348 48 1D+1 0.00327 0.00644 -0.01738 -0.01167 -0.01773 49 1D-1 0.00260 0.01526 -0.04274 -0.02753 -0.03334 50 1D+2 -0.04430 0.00338 -0.01194 -0.00838 -0.00698 51 1D-2 0.08083 0.00810 0.00343 0.00373 0.00066 52 17 O 1S -0.02189 -0.00185 0.00536 0.00165 0.00574 53 1PX 0.05646 -0.01402 0.01026 -0.00333 0.01212 54 1PY -0.05160 0.00850 -0.04572 -0.03655 -0.04030 55 1PZ 0.06583 0.00881 -0.02900 -0.01095 -0.02530 56 18 H 1S -0.30857 0.00676 0.00392 0.00134 0.00306 57 19 H 1S 0.00602 0.53388 -0.33168 -0.06261 0.74786 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S -0.01304 0.84914 38 14 H 1S 0.02138 -0.00246 0.84542 39 15 O 1S 0.00016 0.00119 -0.01201 1.86898 40 1PX 0.00488 0.00623 0.00031 -0.09429 1.59200 41 1PY -0.00385 -0.00138 -0.00191 0.10902 -0.19957 42 1PZ 0.00145 0.00376 -0.00308 -0.18408 -0.24426 43 16 S 1S -0.00088 0.00087 0.01590 0.00006 -0.10888 44 1PX -0.00172 0.00125 0.04320 0.09597 0.11336 45 1PY -0.00044 -0.00096 0.09176 0.24758 -0.26561 46 1PZ -0.00258 -0.00143 0.02631 0.01161 -0.05537 47 1D 0 0.00049 0.00033 -0.01945 -0.03656 0.05050 48 1D+1 -0.00078 -0.00069 -0.00641 -0.02239 -0.07730 49 1D-1 0.00004 0.00071 -0.01631 -0.04556 0.00356 50 1D+2 -0.00061 0.00111 -0.00877 -0.02409 0.14662 51 1D-2 0.00103 0.00055 0.02120 0.03632 0.02770 52 17 O 1S 0.00017 0.00040 0.00221 0.01654 0.04123 53 1PX 0.00118 0.00073 -0.01449 -0.00440 0.07764 54 1PY 0.00096 0.00061 -0.03629 -0.10878 0.08419 55 1PZ 0.00017 -0.00034 -0.00869 -0.03913 -0.07753 56 18 H 1S 0.00677 0.00009 0.00793 0.01500 -0.00924 57 19 H 1S 0.00440 0.00478 0.00381 0.02425 0.03258 41 42 43 44 45 41 1PY 1.50870 42 1PZ 0.01461 1.58911 43 16 S 1S -0.14290 0.02442 1.83800 44 1PX -0.35702 0.00389 -0.03645 0.77483 45 1PY -0.57244 0.15444 -0.09395 -0.01814 0.76270 46 1PZ -0.07957 0.24823 -0.32988 0.11614 0.05070 47 1D 0 0.13898 -0.06747 0.06602 -0.04453 -0.03625 48 1D+1 0.06951 0.09107 0.04724 0.11660 -0.04586 49 1D-1 0.07566 0.07735 0.03780 -0.03021 0.04750 50 1D+2 0.04101 -0.07270 -0.04201 -0.05316 -0.04934 51 1D-2 -0.24473 0.03877 -0.02112 -0.02362 0.04472 52 17 O 1S -0.03420 -0.04181 0.08123 -0.25966 0.00325 53 1PX 0.07710 -0.12414 0.23668 -0.16261 0.05821 54 1PY 0.19463 -0.10119 0.03811 0.03240 0.52761 55 1PZ 0.08549 0.01773 -0.09092 0.55053 -0.02630 56 18 H 1S -0.04606 0.02318 -0.00982 -0.00136 -0.05312 57 19 H 1S -0.00187 -0.08059 -0.00661 0.00527 -0.00949 46 47 48 49 50 46 1PZ 1.04891 47 1D 0 -0.03771 0.08567 48 1D+1 -0.11986 -0.01051 0.07034 49 1D-1 -0.04784 0.01967 0.01269 0.03363 50 1D+2 0.08567 -0.02472 -0.02613 -0.00405 0.06082 51 1D-2 -0.02235 -0.01154 -0.03015 -0.03491 -0.02426 52 17 O 1S 0.24146 0.00815 -0.06314 -0.00422 0.03436 53 1PX 0.63126 0.22964 -0.20421 -0.00003 -0.01569 54 1PY 0.01023 0.04129 0.03634 0.18390 0.06634 55 1PZ -0.23577 0.22425 0.13648 0.04367 -0.23062 56 18 H 1S -0.02241 -0.01538 -0.02608 0.00075 -0.02513 57 19 H 1S -0.02620 0.01234 -0.01457 -0.00682 0.01211 51 52 53 54 55 51 1D-2 0.10477 52 17 O 1S 0.00566 1.88507 53 1PX 0.03669 -0.19940 1.49436 54 1PY -0.31423 -0.00171 -0.03490 1.70008 55 1PZ -0.00571 0.18230 0.21688 -0.00017 1.62409 56 18 H 1S -0.01077 0.00815 0.03023 0.02981 -0.00654 57 19 H 1S -0.00066 0.00794 0.02497 0.01253 -0.00563 56 57 56 18 H 1S 0.81136 57 19 H 1S -0.00161 0.86160 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.00000 1.02440 3 1PY 0.00000 0.00000 1.00303 4 1PZ 0.00000 0.00000 0.00000 0.97848 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10880 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.98439 7 1PY 0.00000 1.07204 8 1PZ 0.00000 0.00000 1.04234 9 3 C 1S 0.00000 0.00000 0.00000 1.07995 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91869 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.94566 12 1PZ 0.00000 0.96000 13 4 C 1S 0.00000 0.00000 1.10263 14 1PX 0.00000 0.00000 0.00000 0.97785 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98107 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.03889 17 5 C 1S 0.00000 1.10612 18 1PX 0.00000 0.00000 0.96976 19 1PY 0.00000 0.00000 0.00000 1.06337 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98584 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.10529 22 1PX 0.00000 1.05163 23 1PY 0.00000 0.00000 0.99162 24 1PZ 0.00000 0.00000 0.00000 1.01818 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.79084 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 8 H 1S 0.85412 27 9 H 1S 0.00000 0.84641 28 10 C 1S 0.00000 0.00000 1.13563 29 1PX 0.00000 0.00000 0.00000 1.09588 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17209 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.20833 32 11 C 1S 0.00000 1.09790 33 1PX 0.00000 0.00000 0.88610 34 1PY 0.00000 0.00000 0.00000 1.04868 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.98805 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 O 1S 0.00000 0.00000 0.00000 1.86898 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59200 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 1.50870 42 1PZ 0.00000 1.58911 43 16 S 1S 0.00000 0.00000 1.83800 44 1PX 0.00000 0.00000 0.00000 0.77483 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76270 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.04891 47 1D 0 0.00000 0.08567 48 1D+1 0.00000 0.00000 0.07034 49 1D-1 0.00000 0.00000 0.00000 0.03363 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06082 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1D-2 0.10477 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 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 0.81136 57 19 H 1S 0.00000 0.86160 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.86898 40 1PX 1.59200 41 1PY 1.50870 42 1PZ 1.58911 43 16 S 1S 1.83800 44 1PX 0.77483 45 1PY 0.76270 46 1PZ 1.04891 47 1D 0 0.08567 48 1D+1 0.07034 49 1D-1 0.03363 50 1D+2 0.06082 51 1D-2 0.10477 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.81136 57 19 H 1S 0.86160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 O -0.558790 16 S 1.220339 17 O -0.703598 18 H 0.188640 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 S 1.220339 17 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030560563D+02 E-N=-6.104235214443D+02 KE=-3.436857201554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937711 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857201554D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RPM6|ZDO|C8H8O2S1|AMS1015|12-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,3.0013404823,-1.0534777494,-0.1 41473502|C,1.7100833875,-1.5551431464,0.0278733694|C,0.6278414991,-0.6 784771275,0.2158888515|C,0.8574184993,0.7112470541,0.2109469744|C,2.15 60675107,1.2068567706,0.0375202741|C,3.2274240721,0.3275638941,-0.1304 341173|H,-0.9468321525,-1.2338409799,1.5484419113|H,3.8358741907,-1.73 93970688,-0.2813087382|H,1.5437036959,-2.6306991301,0.0221604233|C,-0. 7335479394,-1.2169122677,0.4562696728|C,-0.3100274898,1.6475130142,0.3 424571827|H,2.3314665985,2.2821234876,0.0314833823|H,4.2362106838,0.71 58187605,-0.2581174327|H,-0.0820364351,2.6820947355,0.0153431049|O,-1. 3352496018,1.2430538077,-0.5730731017|S,-2.0616454136,-0.2592993251,-0 .3863206928|O,-3.111050656,-0.1732675329,0.6322683143|H,-0.8333911171, -2.2699222256,0.1334437262|H,-0.7176708145,1.6765590291,1.3712783973|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.832e-009|RMSF= 8.858e-006|Dipole=1.5400495,-0.4388049,-0.3393688|PG=C01 [X(C8H8O2S1)] ||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:43:26 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0013404823,-1.0534777494,-0.141473502 C,0,1.7100833875,-1.5551431464,0.0278733694 C,0,0.6278414991,-0.6784771275,0.2158888515 C,0,0.8574184993,0.7112470541,0.2109469744 C,0,2.1560675107,1.2068567706,0.0375202741 C,0,3.2274240721,0.3275638941,-0.1304341173 H,0,-0.9468321525,-1.2338409799,1.5484419113 H,0,3.8358741907,-1.7393970688,-0.2813087382 H,0,1.5437036959,-2.6306991301,0.0221604233 C,0,-0.7335479394,-1.2169122677,0.4562696728 C,0,-0.3100274898,1.6475130142,0.3424571827 H,0,2.3314665985,2.2821234876,0.0314833823 H,0,4.2362106838,0.7158187605,-0.2581174327 H,0,-0.0820364351,2.6820947355,0.0153431049 O,0,-1.3352496018,1.2430538077,-0.5730731017 S,0,-2.0616454136,-0.2592993251,-0.3863206928 O,0,-3.111050656,-0.1732675329,0.6322683143 H,0,-0.8333911171,-2.2699222256,0.1334437262 H,0,-0.7176708145,1.6765590291,1.3712783973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1268 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7166 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0447 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8999 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.4028 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.5863 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 107.2465 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9169 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 109.741 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4089 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7809 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7436 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1726 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5331 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2432 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3822 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9588 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -141.2275 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2427 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1187 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.922 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -48.135 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 73.813 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8262 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 129.6132 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -108.4389 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -23.8283 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -137.4235 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 98.7142 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -14.881 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -148.5962 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) 97.8085 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 63.2525 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -176.2655 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -60.397 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.6907 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 82.1141 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001340 -1.053478 -0.141474 2 6 0 1.710083 -1.555143 0.027873 3 6 0 0.627841 -0.678477 0.215889 4 6 0 0.857418 0.711247 0.210947 5 6 0 2.156068 1.206857 0.037520 6 6 0 3.227424 0.327564 -0.130434 7 1 0 -0.946832 -1.233841 1.548442 8 1 0 3.835874 -1.739397 -0.281309 9 1 0 1.543704 -2.630699 0.022160 10 6 0 -0.733548 -1.216912 0.456270 11 6 0 -0.310027 1.647513 0.342457 12 1 0 2.331467 2.282123 0.031483 13 1 0 4.236211 0.715819 -0.258117 14 1 0 -0.082036 2.682095 0.015343 15 8 0 -1.335250 1.243054 -0.573073 16 16 0 -2.061645 -0.259299 -0.386321 17 8 0 -3.111051 -0.173268 0.632268 18 1 0 -0.833391 -2.269922 0.133444 19 1 0 -0.717671 1.676559 1.371278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.298420 3.078078 2.136287 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160768 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 O 4.926089 4.179126 2.858053 2.388577 3.544493 16 S 5.130740 4.009577 2.787778 3.133628 4.485349 17 O 6.223727 5.051555 3.795777 4.087619 5.477317 18 H 4.032429 2.644110 2.162104 3.428150 4.586290 19 H 4.855159 4.259416 2.948139 2.181537 3.202796 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237826 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673543 2.897802 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487748 4.304339 5.379991 14 H 4.064184 4.293346 5.915033 5.555975 3.977580 15 O 4.674617 3.284311 5.976676 4.862986 2.733683 16 S 5.327677 2.436359 6.081320 4.334621 1.841419 17 O 6.403812 2.578378 7.179634 5.298862 2.602439 18 H 4.827710 1.757428 4.717575 2.406891 1.105900 19 H 4.431558 2.924779 5.927442 5.048406 3.034744 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 1.432782 3.858751 5.605207 1.996902 0.000000 16 S 2.689836 5.092428 6.374189 3.568191 1.679164 17 O 3.353351 6.000907 7.454228 4.208161 2.571436 18 H 3.957764 5.545074 5.896510 5.010085 3.618291 19 H 1.107018 3.385114 5.302725 1.803800 2.085625 16 17 18 19 16 S 0.000000 17 O 1.464983 0.000000 18 H 2.412751 3.135685 0.000000 19 H 2.939893 3.113882 4.137673 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969878 -1.339908 1.439326 8 1 0 3.861563 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096419 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372511 12 1 0 2.192703 2.364848 0.141919 13 1 0 4.163276 0.888363 -0.177551 14 1 0 -0.234129 2.670691 0.095234 15 8 0 -1.418138 1.211263 -0.579903 16 16 0 -2.087368 -0.325065 -0.473043 17 8 0 -3.157665 -0.325122 0.527278 18 1 0 -0.789610 -2.307245 -0.016804 19 1 0 -0.853679 1.582199 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255109 0.6885920 0.5673348 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665334570247 -1.759678945703 -0.306914008812 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 3.259518494175 -2.815365564087 -0.076898469179 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 1.143892143906 -1.257062356200 0.309328884210 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 1.472852048288 1.381906281322 0.422681060405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.893219156510 2.427054749224 0.184744963301 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 5.987805315066 0.861318751102 -0.164239833819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.832804731598 -2.532059873742 2.719932674198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.297296909692 -2.980432299940 -0.595838940738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.026581334983 -4.856126217879 -0.182204589585 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 C10 Shell 10 SP 6 bf 28 - 31 -1.393993443561 -2.393213592722 0.667775815192 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 C11 Shell 11 SP 6 bf 32 - 35 -0.806183457543 3.051078247521 0.703944643585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.143608555462 4.468915615966 0.268187219187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.867452168937 1.678762133623 -0.335522547023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.442440015466 5.046873864640 0.179965907229 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 O15 Shell 15 SP 6 bf 39 - 42 -2.679893282332 2.288956076892 -1.095857952730 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.944554788568 -0.614283419945 -0.893920888163 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 O17 Shell 17 SP 6 bf 52 - 55 -5.967121819859 -0.614391793364 0.996411808310 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 H18 Shell 18 S 6 bf 56 - 56 -1.492146890511 -4.360060961091 -0.031755466529 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 -1.613218859419 2.989922766573 2.633000779939 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 341.1030560563 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\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Ex3_Exoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789677985130E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX -0.04582 0.04946 -0.10907 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41899 40 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 44 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 45 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 46 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 47 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 48 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 49 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 50 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 51 1D-2 0.00737 -0.00014 0.01541 -0.01636 0.01551 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 57 19 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 43 16 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 44 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 45 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 46 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 47 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 48 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 49 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 50 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 51 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 57 19 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 -0.15626 -0.11265 4 1PZ -0.03359 -0.05037 0.02942 -0.03825 0.04209 5 2 C 1S 0.02851 0.07718 0.02634 -0.15241 0.04468 6 1PX -0.04226 0.01725 0.28551 -0.02476 -0.05346 7 1PY -0.25419 -0.16368 -0.03828 0.20122 -0.19300 8 1PZ 0.00356 -0.07824 0.00014 0.01499 0.10871 9 3 C 1S 0.06735 0.02088 -0.04978 0.24098 -0.01277 10 1PX -0.20585 -0.05650 -0.10244 -0.10637 0.13915 11 1PY -0.07921 0.11048 0.20080 -0.03971 0.13042 12 1PZ 0.06009 -0.13037 0.11319 0.00716 0.19606 13 4 C 1S 0.06883 0.06151 -0.07096 -0.17189 0.13834 14 1PX -0.17983 -0.16732 -0.08914 0.11994 0.11039 15 1PY 0.12332 -0.05273 -0.20613 -0.14746 -0.10538 16 1PZ 0.07954 -0.15603 0.08145 -0.02469 0.11181 17 5 C 1S 0.03857 0.00065 0.09827 0.15339 -0.04269 18 1PX 0.01338 0.08691 0.26108 0.02159 -0.09920 19 1PY 0.25876 0.11425 0.00215 0.28917 -0.06193 20 1PZ 0.03409 -0.07933 0.00698 0.01131 0.08539 21 6 C 1S 0.03646 0.03903 -0.04938 -0.17765 0.03590 22 1PX 0.26429 0.14710 -0.19829 -0.03470 0.24582 23 1PY 0.10021 0.17436 0.21506 -0.03007 0.10487 24 1PZ -0.01696 -0.04380 0.05872 -0.00101 0.03500 25 7 H 1S -0.02091 -0.17285 0.13895 -0.08837 0.25617 26 8 H 1S 0.20945 0.06874 -0.01243 0.26461 0.09132 27 9 H 1S 0.17753 0.14502 0.01212 -0.21935 0.15857 28 10 C 1S -0.01433 -0.08395 0.02393 -0.02308 -0.03712 29 1PX 0.26353 -0.07527 -0.06586 0.20339 -0.10570 30 1PY 0.06081 0.14470 0.19870 0.21121 -0.04779 31 1PZ 0.03802 -0.21951 0.19909 -0.06083 0.40012 32 11 C 1S -0.00242 -0.08373 -0.02759 -0.03045 -0.05796 33 1PX 0.21328 0.03281 -0.23624 -0.20236 -0.06803 34 1PY -0.12243 -0.17632 -0.25071 0.23500 0.01960 35 1PZ 0.13527 -0.39218 0.15885 -0.00561 0.00506 36 12 H 1S 0.18515 0.07757 0.06603 0.28375 -0.07220 37 13 H 1S 0.19990 0.15690 -0.09196 -0.12180 0.20462 38 14 H 1S -0.06516 -0.08423 -0.22607 0.12439 -0.02785 39 15 O 1S 0.02253 -0.06251 -0.10218 -0.01714 0.07735 40 1PX -0.17471 0.41790 0.04765 -0.05490 -0.09946 41 1PY -0.25449 0.10498 -0.08578 0.20166 0.24955 42 1PZ -0.13241 0.03288 0.27614 0.08774 0.04340 43 16 S 1S -0.12211 0.09822 -0.13221 0.07331 0.00087 44 1PX -0.00109 0.06199 0.11112 -0.08894 -0.24310 45 1PY 0.25233 -0.25731 0.04063 -0.02579 -0.03163 46 1PZ -0.08257 0.03880 0.14321 0.02334 0.09692 47 1D 0 -0.01985 0.01268 0.00701 0.01013 0.03325 48 1D+1 -0.00778 -0.00248 0.02733 -0.01124 -0.03078 49 1D-1 0.00403 -0.00517 0.01151 0.01541 0.00064 50 1D+2 -0.02152 0.04857 -0.00948 0.02836 0.01467 51 1D-2 0.02824 -0.00989 0.00659 -0.01970 -0.00488 52 17 O 1S 0.18130 -0.05446 0.07040 -0.13491 -0.26637 53 1PX -0.12873 0.06872 0.00246 0.09832 0.23381 54 1PY 0.11579 -0.13602 0.02673 0.01365 -0.03231 55 1PZ 0.06973 -0.04192 0.16186 -0.14306 -0.24374 56 18 H 1S -0.05377 -0.07315 -0.15086 -0.14480 -0.06987 57 19 H 1S 0.02893 -0.28769 0.14907 0.02973 -0.00505 16 17 18 19 20 O O O O O Eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 1 1 C 1S -0.01185 0.03086 -0.00719 -0.05091 -0.01248 2 1PX 0.30096 -0.03834 -0.06404 0.10170 -0.04966 3 1PY 0.02179 0.23842 -0.16925 0.01352 -0.10784 4 1PZ -0.06577 0.05550 -0.01186 -0.02274 -0.26717 5 2 C 1S -0.04396 0.05629 0.02654 0.04630 -0.01041 6 1PX -0.22703 -0.16588 0.04466 -0.11075 0.02481 7 1PY -0.16980 0.24956 0.30860 -0.09421 0.08296 8 1PZ -0.03866 0.09620 -0.00879 -0.00630 -0.24630 9 3 C 1S -0.02310 -0.00833 0.02874 0.01258 -0.00469 10 1PX 0.06375 0.19303 0.31419 0.05758 0.02935 11 1PY -0.06592 -0.23383 0.17479 0.00750 0.07039 12 1PZ -0.10953 0.05083 -0.07346 -0.02547 -0.21923 13 4 C 1S 0.05049 -0.05516 0.03510 -0.02816 0.01562 14 1PX 0.24206 -0.05224 -0.04638 0.23505 0.00472 15 1PY 0.00869 0.22815 -0.16961 -0.02553 -0.03960 16 1PZ -0.02791 0.01954 0.03908 -0.04935 -0.31843 17 5 C 1S 0.07377 0.00323 -0.05151 -0.01205 -0.02364 18 1PX -0.20681 -0.14194 0.02291 -0.16196 -0.02783 19 1PY -0.11118 0.31185 0.26367 -0.06591 -0.04025 20 1PZ 0.01557 0.04146 0.03680 0.00107 -0.30287 21 6 C 1S -0.02644 -0.02481 -0.04895 0.00857 -0.00570 22 1PX 0.02799 0.14418 0.31507 0.13178 0.03047 23 1PY -0.09416 -0.24037 0.16699 -0.02461 0.14468 24 1PZ -0.02180 -0.01782 -0.01843 -0.02889 -0.28185 25 7 H 1S -0.17856 0.15955 -0.02343 0.06223 0.12810 26 8 H 1S 0.16431 -0.11509 0.03389 0.02882 0.04116 27 9 H 1S 0.12270 -0.14292 -0.20592 0.09536 -0.05855 28 10 C 1S -0.03308 -0.04091 -0.00305 0.00332 0.03001 29 1PX -0.01338 -0.05160 -0.29637 -0.20686 -0.00074 30 1PY -0.17292 0.05641 -0.27204 0.37699 -0.14765 31 1PZ -0.26524 0.26242 -0.12265 0.06009 0.15405 32 11 C 1S -0.03884 -0.02667 0.00109 -0.02877 0.01768 33 1PX -0.31782 0.02233 -0.03358 -0.03405 0.00219 34 1PY -0.22100 -0.25372 0.00284 0.30772 0.12035 35 1PZ 0.15729 -0.13001 0.16977 -0.00199 -0.15690 36 12 H 1S -0.06521 0.21091 0.16854 -0.06328 -0.05291 37 13 H 1S -0.02129 0.01406 0.23530 0.08912 0.08103 38 14 H 1S -0.24370 -0.15755 -0.02559 0.19866 0.12734 39 15 O 1S -0.08673 -0.09460 0.07444 0.00061 -0.13149 40 1PX 0.00544 0.20102 -0.11047 -0.06635 -0.07017 41 1PY -0.03342 -0.16127 0.00520 -0.00466 -0.10289 42 1PZ 0.41543 0.19957 -0.06946 -0.05485 0.19110 43 16 S 1S -0.03569 -0.04595 -0.00188 0.00249 -0.07234 44 1PX 0.04665 0.04163 0.07938 0.35364 -0.03920 45 1PY -0.01390 0.06290 -0.11237 -0.05359 0.29834 46 1PZ 0.07249 0.14111 -0.04335 0.14713 0.09109 47 1D 0 -0.01227 0.02120 -0.01136 0.03203 0.00996 48 1D+1 0.01099 -0.00463 0.02365 0.06303 -0.01074 49 1D-1 0.02784 0.01059 -0.02421 -0.02159 0.04717 50 1D+2 -0.01564 -0.00416 -0.03822 -0.04432 -0.01684 51 1D-2 -0.00394 0.02675 -0.00064 -0.01604 -0.02868 52 17 O 1S 0.01452 -0.04432 0.09216 0.16026 -0.04442 53 1PX 0.00560 0.13486 -0.10113 0.02421 0.10127 54 1PY 0.01888 0.03280 -0.12575 -0.05689 0.39301 55 1PZ 0.06314 0.06929 0.13753 0.48968 0.01283 56 18 H 1S 0.16372 -0.12522 0.21404 -0.25628 0.07469 57 19 H 1S 0.16615 -0.10287 0.12310 -0.00531 -0.10307 21 22 23 24 25 O O O O O Eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 1 1 C 1S 0.00399 -0.01103 0.01986 0.00390 -0.00698 2 1PX 0.28397 -0.21121 0.11686 -0.07160 0.05242 3 1PY -0.24556 -0.05705 0.07449 -0.27257 -0.01307 4 1PZ 0.16073 0.28826 0.02701 -0.09347 -0.05159 5 2 C 1S -0.04597 0.00734 -0.01905 -0.00071 0.03471 6 1PX -0.16293 0.26770 -0.10382 0.03827 -0.10837 7 1PY 0.10533 0.03754 -0.07488 0.28198 0.06048 8 1PZ 0.23543 0.17584 0.01624 -0.05782 -0.05716 9 3 C 1S 0.02724 -0.01671 0.01581 0.00346 -0.02675 10 1PX 0.23486 -0.14580 0.06309 -0.06406 0.08797 11 1PY -0.08586 0.01262 0.07059 -0.31111 -0.06700 12 1PZ 0.12136 0.12164 -0.02589 -0.04534 -0.06567 13 4 C 1S -0.05183 0.04020 0.02450 0.00670 -0.00343 14 1PX 0.00544 0.13333 -0.23181 0.06422 -0.01588 15 1PY -0.02216 0.02944 -0.06395 0.32041 0.07784 16 1PZ 0.06509 0.11104 0.07085 0.02640 0.07215 17 5 C 1S 0.02102 -0.03560 -0.00642 -0.00017 0.01214 18 1PX 0.18468 -0.13855 0.21471 -0.07370 0.01324 19 1PY -0.20965 -0.01924 0.07144 -0.26927 -0.02515 20 1PZ 0.10196 0.23506 0.03872 -0.03168 0.06119 21 6 C 1S -0.03458 0.01994 0.00274 0.00530 -0.00435 22 1PX -0.14563 0.24490 -0.18720 0.04965 -0.01546 23 1PY 0.19201 0.03387 -0.06968 0.28386 0.01841 24 1PZ 0.21820 0.24636 0.07508 -0.05073 0.02133 25 7 H 1S 0.05247 -0.17285 -0.10517 -0.05511 0.03115 26 8 H 1S 0.28408 -0.14950 0.04989 0.10282 0.04788 27 9 H 1S -0.10272 -0.05525 0.06465 -0.24091 -0.02298 28 10 C 1S -0.05410 0.05960 -0.05628 0.01875 0.07618 29 1PX -0.06243 0.13941 -0.06228 0.17234 -0.23191 30 1PY -0.15424 -0.01718 -0.15797 0.11561 0.19931 31 1PZ 0.09416 -0.25001 -0.13699 -0.05146 -0.04657 32 11 C 1S 0.07061 -0.04638 0.00059 0.01235 -0.00420 33 1PX 0.06089 -0.03665 0.17677 0.09180 -0.01810 34 1PY 0.06370 0.10372 -0.02673 -0.15912 -0.16242 35 1PZ -0.19137 -0.16186 0.02803 0.11852 0.11119 36 12 H 1S -0.13038 -0.04024 0.07876 -0.24125 -0.01883 37 13 H 1S -0.08117 0.18779 -0.16870 0.13984 -0.01066 38 14 H 1S 0.12774 0.07743 0.00112 -0.14115 -0.16807 39 15 O 1S -0.11374 -0.07692 0.07929 0.08785 0.04196 40 1PX 0.26902 -0.04158 -0.12220 -0.01042 0.13634 41 1PY -0.28231 0.06683 0.13229 0.05324 0.32752 42 1PZ 0.00510 0.22283 -0.16903 -0.10945 -0.28763 43 16 S 1S 0.07812 -0.02132 -0.15651 -0.08943 0.07186 44 1PX 0.06691 0.04668 0.04695 -0.00659 0.04223 45 1PY 0.09665 0.13871 0.04966 -0.07268 -0.05553 46 1PZ -0.08709 0.09806 0.29923 0.13847 -0.05364 47 1D 0 -0.00818 0.00849 0.09588 0.03848 0.00607 48 1D+1 0.00345 0.00212 -0.06214 -0.04365 0.04962 49 1D-1 0.00753 0.05636 0.00396 -0.02341 0.05688 50 1D+2 -0.01161 0.00264 -0.03175 0.00654 0.07662 51 1D-2 0.03066 -0.06792 -0.03865 0.02595 -0.18997 52 17 O 1S 0.05571 -0.01091 -0.08899 -0.05666 0.02102 53 1PX -0.08978 0.09076 0.57401 0.27653 -0.18720 54 1PY 0.09273 0.35918 0.13757 -0.18731 0.65547 55 1PZ 0.05951 0.06633 0.28536 0.05084 -0.09808 56 18 H 1S 0.05424 0.09800 0.12248 -0.07982 -0.08929 57 19 H 1S -0.11850 -0.14353 -0.02848 0.07467 0.11495 26 27 28 29 30 O O O O V Eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 -0.00416 1 1 C 1S -0.00549 0.00058 0.00282 0.00828 0.00111 2 1PX -0.06348 0.02945 -0.06331 -0.01918 0.06040 3 1PY 0.03047 -0.02172 0.03117 -0.00527 -0.03588 4 1PZ -0.03221 0.27771 -0.44737 0.04102 0.49857 5 2 C 1S -0.02650 -0.00313 -0.00767 -0.02083 0.00205 6 1PX 0.10071 0.07776 0.01384 0.02173 -0.03588 7 1PY -0.06542 -0.03574 -0.00319 -0.00142 0.01732 8 1PZ -0.02931 0.55715 0.00142 -0.15321 -0.26573 9 3 C 1S 0.00489 -0.00254 0.00393 0.00929 0.01875 10 1PX -0.06404 0.02611 0.05111 -0.07289 -0.05230 11 1PY 0.08083 -0.02732 -0.02667 -0.01150 0.01878 12 1PZ 0.04058 0.24946 0.46419 -0.13389 -0.24323 13 4 C 1S -0.07541 0.00856 0.01678 0.02136 0.00411 14 1PX 0.23463 -0.03883 0.03832 -0.02681 0.05769 15 1PY -0.16642 0.02746 -0.02349 0.01553 -0.01673 16 1PZ -0.01291 -0.26921 0.49438 -0.11615 0.49307 17 5 C 1S 0.02704 0.00494 -0.00634 0.01006 -0.01085 18 1PX -0.12906 -0.07373 0.01559 -0.00674 -0.02595 19 1PY 0.03342 0.03021 -0.00069 -0.00362 0.01945 20 1PZ 0.00506 -0.54699 0.04066 0.08593 -0.31221 21 6 C 1S -0.01868 -0.00061 0.00235 0.00117 0.00344 22 1PX 0.10099 -0.03030 -0.05728 0.02662 -0.02749 23 1PY -0.05131 0.02047 0.03193 -0.01358 0.01579 24 1PZ -0.05878 -0.27935 -0.43689 0.17140 -0.19125 25 7 H 1S -0.00737 -0.05424 -0.08832 0.09798 0.05350 26 8 H 1S -0.06439 -0.00237 -0.00406 -0.01364 0.00040 27 9 H 1S 0.03601 -0.00347 -0.00152 -0.00712 -0.00037 28 10 C 1S -0.02828 -0.01656 -0.04476 -0.11676 0.00786 29 1PX 0.14511 0.02646 0.07306 0.24400 -0.02749 30 1PY -0.10885 -0.01651 -0.06877 -0.16399 0.02803 31 1PZ 0.02906 -0.04850 -0.05612 0.22182 0.00784 32 11 C 1S -0.00511 0.00921 -0.01115 0.02932 -0.05544 33 1PX -0.20371 -0.03476 0.01290 -0.10638 0.10500 34 1PY 0.08213 -0.06321 0.01307 -0.09901 0.06864 35 1PZ 0.15352 0.05667 -0.09942 -0.04744 0.08989 36 12 H 1S 0.03721 -0.00073 -0.00079 0.00174 -0.00240 37 13 H 1S 0.05830 0.00357 -0.00162 0.00633 -0.00264 38 14 H 1S 0.00580 -0.06905 0.03041 -0.08343 0.05580 39 15 O 1S -0.01195 0.00287 -0.01971 -0.06240 0.10096 40 1PX 0.55842 -0.04317 0.05254 -0.00871 0.05962 41 1PY -0.28629 0.11631 0.06266 0.23431 -0.14617 42 1PZ -0.42363 -0.06539 0.08560 -0.00773 0.16573 43 16 S 1S -0.05431 0.08621 0.14769 0.38277 -0.05226 44 1PX 0.00705 0.00671 0.02492 -0.13112 -0.11033 45 1PY 0.04995 -0.04858 -0.04363 -0.05132 -0.24325 46 1PZ -0.01634 -0.07362 -0.10142 -0.44692 -0.15092 47 1D 0 0.04945 0.02958 0.03111 0.15055 0.00992 48 1D+1 -0.09957 0.01558 0.02519 0.04584 -0.01611 49 1D-1 -0.01514 0.01419 0.02960 0.05709 0.04872 50 1D+2 0.05092 -0.01391 -0.02635 -0.09264 -0.02007 51 1D-2 0.04837 -0.03158 -0.01575 -0.00017 0.01869 52 17 O 1S -0.01615 0.01324 0.02086 0.03235 0.01358 53 1PX 0.26529 0.01667 -0.00150 0.11692 0.09594 54 1PY 0.07822 0.06269 0.05843 0.02031 0.11939 55 1PZ -0.02074 0.11173 0.16344 0.47893 0.01627 56 18 H 1S 0.05753 0.01679 0.04641 -0.00993 -0.03878 57 19 H 1S 0.21918 0.07707 -0.11177 0.02713 -0.07638 31 32 33 34 35 V V V V V Eigenvalues -- -0.00128 0.01079 0.03006 0.04475 0.08389 1 1 C 1S -0.00025 -0.00088 0.00841 -0.00388 -0.00072 2 1PX -0.00062 0.03506 -0.00580 0.01280 0.05296 3 1PY -0.00120 -0.01816 -0.00792 0.00293 -0.02919 4 1PZ -0.00225 0.26918 0.03537 0.03496 0.41843 5 2 C 1S -0.00869 0.00017 -0.04168 -0.00721 0.00461 6 1PX -0.04962 -0.01703 0.05768 0.01405 -0.05363 7 1PY 0.02529 0.01273 -0.03998 -0.00454 0.02920 8 1PZ -0.46436 -0.12725 0.08201 -0.00291 -0.39212 9 3 C 1S -0.00084 -0.03240 0.03609 -0.04746 -0.00227 10 1PX 0.07551 0.00996 -0.03191 0.07047 0.04213 11 1PY -0.03045 0.00336 -0.01211 0.02202 -0.03258 12 1PZ 0.49023 -0.13363 -0.15916 -0.04443 0.37967 13 4 C 1S 0.00448 0.01207 0.01153 0.03491 -0.01612 14 1PX -0.00444 0.01878 0.00269 -0.02786 -0.03668 15 1PY -0.00293 -0.01731 -0.01644 0.01786 0.00243 16 1PZ -0.03389 0.26357 -0.04700 0.00059 -0.34699 17 5 C 1S -0.00459 0.01121 -0.01371 -0.01181 0.01519 18 1PX -0.05076 -0.02142 0.03459 0.02002 0.03437 19 1PY 0.02853 0.00277 -0.00224 0.00631 -0.03067 20 1PZ -0.46025 -0.08994 0.13982 0.03533 0.38796 21 6 C 1S 0.00136 -0.00312 0.00343 0.00247 -0.00574 22 1PX 0.05563 -0.01615 -0.01815 -0.00920 -0.04429 23 1PY -0.03209 0.00945 0.00727 0.00777 0.02310 24 1PZ 0.47221 -0.15834 -0.14037 -0.05010 -0.41414 25 7 H 1S -0.08882 -0.00657 -0.02575 0.05516 -0.07119 26 8 H 1S -0.00077 0.00021 -0.01248 -0.00080 -0.00040 27 9 H 1S -0.00046 -0.00293 -0.00331 0.00147 -0.00203 28 10 C 1S -0.05325 -0.02199 -0.19856 -0.11105 0.02053 29 1PX 0.08973 0.06119 0.30072 0.21335 -0.03633 30 1PY -0.06451 -0.06258 -0.24399 -0.13774 0.03085 31 1PZ 0.02857 0.02461 0.19997 0.13239 -0.01433 32 11 C 1S -0.01504 0.05198 -0.07240 -0.01324 0.05571 33 1PX 0.02868 -0.14383 0.14852 -0.01461 -0.07546 34 1PY 0.00962 -0.07137 0.06676 0.01703 -0.05806 35 1PZ 0.02486 -0.12881 0.12419 0.01445 -0.09441 36 12 H 1S 0.00321 0.00156 0.00250 0.00039 0.00020 37 13 H 1S -0.00090 0.00227 -0.00272 -0.00521 0.00390 38 14 H 1S -0.00382 -0.05281 0.00110 -0.01443 0.00091 39 15 O 1S 0.01488 -0.17197 0.09652 -0.02555 -0.02044 40 1PX 0.01052 0.05822 0.08226 -0.11013 -0.10933 41 1PY 0.02391 0.31455 0.00245 0.13156 -0.06753 42 1PZ -0.01785 -0.21794 0.00816 0.06147 -0.07147 43 16 S 1S 0.05995 0.14296 0.20097 -0.01980 -0.03843 44 1PX 0.10162 0.14277 0.06836 0.71388 -0.02854 45 1PY -0.07644 0.56897 -0.33006 -0.11240 -0.08211 46 1PZ 0.17512 0.24996 0.53583 -0.19087 -0.00555 47 1D 0 -0.03174 0.01487 -0.09655 0.06895 -0.03122 48 1D+1 0.01453 0.05904 0.10739 -0.33903 -0.00480 49 1D-1 0.01514 -0.08396 0.08432 0.06062 -0.01798 50 1D+2 -0.01427 0.06119 -0.11131 0.14448 -0.04236 51 1D-2 0.00351 -0.03134 0.06732 0.00414 0.00786 52 17 O 1S -0.01886 -0.03853 -0.10477 0.16292 0.00213 53 1PX -0.09832 -0.18883 -0.31314 0.13978 0.01969 54 1PY 0.02825 -0.25901 0.13449 0.02981 0.03264 55 1PZ -0.00948 0.01479 0.07463 -0.31242 -0.00344 56 18 H 1S 0.02796 0.05307 -0.02937 -0.03087 0.02027 57 19 H 1S 0.01131 -0.00964 0.02498 -0.02388 0.05113 36 37 38 39 40 V V V V V Eigenvalues -- 0.11188 0.12387 0.13384 0.15742 0.16469 1 1 C 1S -0.03561 0.06593 -0.04388 0.07413 -0.00760 2 1PX 0.08336 -0.10455 0.12888 0.03891 0.24939 3 1PY 0.04394 0.01208 0.18324 0.17796 -0.01590 4 1PZ 0.03850 0.03579 -0.01177 0.00071 -0.02853 5 2 C 1S -0.00523 0.05034 0.10779 -0.03511 -0.03833 6 1PX 0.08386 -0.20609 0.02893 0.04474 0.38986 7 1PY 0.01771 0.07108 0.16131 0.12616 -0.15411 8 1PZ -0.06503 0.00366 0.02118 0.01587 -0.07160 9 3 C 1S -0.04958 0.10393 -0.21170 0.37259 0.31331 10 1PX 0.23930 -0.29208 0.29622 -0.20182 0.10859 11 1PY 0.14186 0.08705 0.33426 0.32339 -0.23923 12 1PZ 0.06297 0.09607 -0.04717 0.01750 -0.00412 13 4 C 1S -0.05184 0.14644 0.14018 -0.33357 0.26581 14 1PX 0.20273 -0.34600 -0.07729 0.30795 0.03783 15 1PY 0.03451 0.29526 0.31985 0.29197 0.21610 16 1PZ -0.16647 -0.03617 0.05837 0.02349 0.00527 17 5 C 1S -0.07756 -0.02981 -0.09668 0.03612 -0.02104 18 1PX 0.17927 -0.13886 0.07679 0.05720 0.29966 19 1PY 0.03944 0.08274 0.13255 0.13929 0.05372 20 1PZ 0.06374 0.06887 -0.01731 -0.01797 -0.03396 21 6 C 1S -0.02551 0.07846 0.00353 -0.08081 0.03317 22 1PX 0.04201 -0.13804 -0.02091 0.05134 0.18296 23 1PY 0.00436 0.12657 0.16970 0.16626 -0.02988 24 1PZ -0.05977 -0.00349 0.02365 0.01415 -0.02327 25 7 H 1S 0.02818 -0.06837 0.06618 -0.10709 0.10935 26 8 H 1S -0.01268 0.07482 0.06390 0.01548 -0.24337 27 9 H 1S 0.05062 0.00717 0.11477 0.20282 -0.08209 28 10 C 1S 0.11718 -0.11497 0.14776 -0.13140 -0.00862 29 1PX 0.15894 -0.22058 0.37383 -0.18397 -0.13812 30 1PY 0.14642 -0.10109 0.22728 -0.05048 -0.17380 31 1PZ -0.06495 0.07503 -0.07166 0.13747 -0.11442 32 11 C 1S -0.09786 -0.31908 -0.06865 0.19146 -0.07318 33 1PX 0.49633 -0.15211 -0.33325 0.12235 -0.13598 34 1PY 0.12733 0.39597 0.10808 -0.10616 0.17753 35 1PZ 0.28032 0.21485 -0.09026 -0.12945 -0.06330 36 12 H 1S -0.00672 -0.07909 -0.09134 -0.21371 -0.07599 37 13 H 1S -0.05077 0.02406 -0.08184 -0.05626 -0.22270 38 14 H 1S -0.11556 -0.08287 -0.01735 -0.12172 -0.11681 39 15 O 1S 0.10299 0.03714 -0.03253 -0.01952 -0.01446 40 1PX 0.28538 0.20503 -0.07075 -0.07508 0.02008 41 1PY 0.16311 0.04395 -0.09334 0.00625 -0.02751 42 1PZ 0.27798 0.12436 -0.10419 -0.03604 -0.00420 43 16 S 1S 0.05535 0.02864 -0.01206 -0.00650 -0.00642 44 1PX -0.01818 0.02325 -0.07313 0.04337 -0.00481 45 1PY 0.22407 0.11563 -0.10451 -0.02648 0.02341 46 1PZ -0.07744 -0.02801 0.04715 0.00386 -0.00831 47 1D 0 0.10742 0.06639 -0.08278 0.01154 -0.04743 48 1D+1 0.07236 0.01035 0.01773 -0.04760 -0.02648 49 1D-1 0.06450 0.00818 0.00557 -0.02308 -0.06020 50 1D+2 0.17040 0.06439 -0.03587 -0.07284 -0.03238 51 1D-2 -0.10056 -0.01608 0.08501 0.04349 -0.02360 52 17 O 1S 0.00130 0.00245 -0.01671 0.00712 0.00062 53 1PX 0.00720 -0.01061 -0.00232 -0.00663 0.00615 54 1PY -0.10293 -0.03645 0.04098 0.02103 0.00037 55 1PZ 0.02464 0.00018 0.02960 -0.02342 0.00273 56 18 H 1S 0.08299 0.03326 0.11911 0.11670 -0.22823 57 19 H 1S 0.04336 0.01207 0.00936 0.02692 0.08301 41 42 43 44 45 V V V V V Eigenvalues -- 0.16926 0.17406 0.17635 0.18299 0.19065 1 1 C 1S 0.10973 0.20605 0.09625 0.13839 -0.16904 2 1PX 0.14802 -0.13143 -0.33331 -0.13433 0.11395 3 1PY 0.46756 0.16853 -0.12886 -0.02529 0.05084 4 1PZ 0.01828 0.02663 0.03849 0.00944 -0.01441 5 2 C 1S -0.00577 0.09855 -0.25345 -0.23103 0.16578 6 1PX 0.23424 -0.32624 -0.21142 0.03843 0.09455 7 1PY 0.05699 0.11387 -0.18804 -0.25469 0.10205 8 1PZ -0.03563 0.05193 -0.00039 -0.00491 0.00517 9 3 C 1S -0.03305 -0.30065 0.08073 0.08807 -0.09838 10 1PX 0.02593 -0.31118 0.12669 0.18246 -0.07836 11 1PY -0.24046 -0.06976 0.09602 -0.25011 -0.03646 12 1PZ 0.00320 0.03318 0.02432 -0.09116 -0.02202 13 4 C 1S -0.00657 0.35240 -0.01988 0.20133 -0.04817 14 1PX -0.07737 0.29486 0.16907 0.14401 -0.10392 15 1PY -0.26365 -0.10293 0.09234 -0.02105 -0.15243 16 1PZ -0.02161 -0.03094 -0.00154 0.00933 0.07614 17 5 C 1S -0.04555 -0.09853 -0.23950 -0.27179 0.01855 18 1PX -0.31235 0.41139 -0.06381 -0.00573 -0.13418 19 1PY 0.15348 0.04750 0.20734 0.21328 -0.09398 20 1PZ 0.05219 -0.05132 0.01556 0.00437 -0.01290 21 6 C 1S -0.08171 -0.19904 0.13660 0.12945 0.02896 22 1PX -0.13817 0.21856 -0.26025 -0.17150 -0.03175 23 1PY 0.52205 0.12956 0.02913 0.15719 -0.02538 24 1PZ 0.04906 -0.01462 0.03290 0.03407 0.00980 25 7 H 1S 0.08409 -0.04867 0.33656 -0.34284 -0.06216 26 8 H 1S 0.08568 0.05137 0.12594 -0.01803 0.07524 27 9 H 1S 0.11013 0.00204 0.00287 -0.07801 -0.02625 28 10 C 1S 0.02861 0.03505 0.01041 0.00317 0.01218 29 1PX -0.02053 -0.02760 0.07546 -0.06341 -0.01260 30 1PY -0.11284 -0.08641 -0.15009 0.26152 0.03625 31 1PZ -0.09829 0.01067 -0.30193 0.31654 0.04759 32 11 C 1S -0.00955 -0.06067 0.04183 -0.05612 -0.07446 33 1PX 0.05996 0.02702 0.07195 -0.01763 0.23792 34 1PY -0.07526 -0.02811 0.04247 -0.01741 0.26993 35 1PZ 0.05671 -0.08740 -0.16450 -0.08688 -0.45086 36 12 H 1S -0.09886 -0.01738 -0.00297 0.00771 0.10452 37 13 H 1S -0.01334 -0.10841 0.13286 -0.00833 0.01321 38 14 H 1S 0.09408 0.04884 -0.14678 0.03090 -0.36172 39 15 O 1S 0.00999 -0.00562 -0.01304 -0.00718 -0.01176 40 1PX 0.01954 -0.00402 -0.02387 -0.02317 -0.03187 41 1PY 0.01454 0.00153 -0.00933 -0.01659 -0.00171 42 1PZ 0.01978 0.00594 -0.00600 -0.00361 0.04803 43 16 S 1S 0.00334 0.00156 -0.00044 -0.01602 -0.00629 44 1PX -0.00281 0.00706 -0.01760 0.01497 0.00814 45 1PY 0.02543 0.00062 0.00447 -0.02140 -0.01332 46 1PZ -0.00281 0.00001 0.00951 -0.02566 -0.01929 47 1D 0 -0.00192 -0.00263 -0.13800 0.12475 -0.04800 48 1D+1 0.00809 -0.01365 -0.04003 0.03871 -0.04597 49 1D-1 0.00138 -0.00380 -0.02219 -0.00896 -0.00652 50 1D+2 0.02121 -0.01587 -0.02383 -0.00676 -0.06863 51 1D-2 -0.07387 0.00335 -0.04640 0.08030 0.12094 52 17 O 1S -0.00060 0.00097 -0.00541 0.01048 0.00526 53 1PX 0.00175 -0.00132 0.00891 0.00363 0.00852 54 1PY -0.01905 0.00020 -0.00411 0.01669 0.02355 55 1PZ 0.00354 -0.00227 0.02006 -0.02815 -0.00607 56 18 H 1S -0.18685 -0.11662 -0.28426 0.35832 0.04303 57 19 H 1S -0.02966 0.13844 0.15582 0.11180 0.54247 46 47 48 49 50 V V V V V Eigenvalues -- 0.19571 0.19953 0.20470 0.20768 0.20973 1 1 C 1S 0.41284 0.14722 -0.05781 0.00011 -0.02044 2 1PX -0.05797 0.04195 -0.06530 -0.01568 -0.02229 3 1PY 0.05415 -0.05693 0.07766 0.00646 0.05447 4 1PZ 0.01046 -0.00838 0.01430 0.00238 0.01012 5 2 C 1S -0.24878 -0.07260 -0.31019 0.01395 0.02050 6 1PX -0.13412 -0.03548 0.14307 -0.02048 0.02268 7 1PY -0.10742 -0.01418 0.26337 -0.03424 0.00650 8 1PZ 0.00895 0.00049 -0.00134 0.00015 -0.01476 9 3 C 1S -0.01326 0.06624 0.10911 -0.03264 0.02286 10 1PX 0.15943 0.03399 0.05153 0.04975 -0.10873 11 1PY -0.07897 0.03628 -0.09758 0.03369 -0.10124 12 1PZ -0.02518 0.00776 -0.01560 -0.00342 0.05498 13 4 C 1S -0.02799 -0.08016 0.07299 0.00063 0.04236 14 1PX -0.19950 -0.10937 -0.00891 -0.01512 0.05800 15 1PY -0.08707 0.07854 0.13948 -0.01204 -0.02645 16 1PZ 0.02304 0.03155 0.00824 0.00969 -0.03314 17 5 C 1S 0.31435 0.15927 -0.20367 0.04724 -0.12942 18 1PX 0.06079 0.00289 0.11412 0.00913 -0.01216 19 1PY -0.09797 -0.00799 -0.33900 0.03984 -0.10411 20 1PZ -0.01675 -0.00379 -0.03176 -0.00195 0.00290 21 6 C 1S -0.39352 -0.08522 -0.20996 -0.03163 0.06825 22 1PX 0.08790 0.04141 -0.06893 -0.01994 0.08221 23 1PY 0.04962 -0.01301 -0.06386 -0.02508 0.09090 24 1PZ -0.00467 -0.00459 0.00328 0.00174 -0.00625 25 7 H 1S 0.06785 0.21476 -0.05406 -0.05357 0.43996 26 8 H 1S -0.25263 -0.17775 0.12140 0.01429 0.06243 27 9 H 1S 0.08087 0.03641 0.48481 -0.03563 -0.02180 28 10 C 1S -0.04308 -0.17185 0.02562 0.14953 -0.35521 29 1PX 0.04723 0.01972 -0.04712 0.01201 -0.06634 30 1PY 0.12480 0.06856 -0.03879 -0.05522 0.19947 31 1PZ -0.02361 -0.11193 0.02901 -0.05284 -0.25695 32 11 C 1S 0.13879 -0.42097 -0.08305 0.12133 0.06305 33 1PX 0.00379 0.04573 -0.06747 -0.04193 0.00130 34 1PY 0.24130 -0.25307 -0.00113 0.10019 0.01442 35 1PZ -0.01172 -0.17667 -0.00345 -0.03446 0.07648 36 12 H 1S -0.15227 -0.13491 0.43393 -0.06421 0.18765 37 13 H 1S 0.22488 0.04124 0.23174 0.04960 -0.15313 38 14 H 1S -0.29513 0.44570 0.05299 -0.15132 -0.04430 39 15 O 1S 0.00290 -0.00292 -0.00248 0.00301 -0.00697 40 1PX -0.00013 -0.00451 0.00764 -0.02672 0.01577 41 1PY -0.00325 -0.01205 -0.01833 -0.09978 0.07908 42 1PZ 0.00155 0.02131 -0.00042 -0.05472 -0.01367 43 16 S 1S -0.00027 -0.01129 -0.00497 -0.04609 0.00067 44 1PX -0.01092 0.00905 0.00340 0.01163 0.00538 45 1PY -0.01086 0.00474 0.00320 -0.00137 0.02754 46 1PZ -0.00737 0.01780 -0.00104 0.06589 0.03765 47 1D 0 -0.09391 0.13768 0.06623 0.72293 0.18935 48 1D+1 -0.01669 0.06141 0.01516 0.09305 -0.07521 49 1D-1 -0.04283 0.22058 -0.00674 0.36052 0.07258 50 1D+2 0.01407 0.02680 -0.02262 -0.37773 -0.11426 51 1D-2 0.09350 -0.13411 -0.05511 -0.10897 0.48617 52 17 O 1S -0.00128 -0.00037 0.00238 0.00710 -0.01227 53 1PX 0.01183 -0.01785 -0.00380 -0.08346 -0.06373 54 1PY 0.02459 -0.05193 -0.00898 -0.06293 0.06224 55 1PZ 0.01677 -0.02748 -0.01388 -0.14983 -0.02523 56 18 H 1S 0.11740 0.12976 -0.05635 -0.15637 0.29091 57 19 H 1S -0.06604 0.41019 0.03413 -0.05460 -0.10638 51 52 53 54 55 V V V V V Eigenvalues -- 0.21365 0.21553 0.21825 0.22188 0.22960 1 1 C 1S -0.02123 -0.33415 -0.06525 0.10177 0.00163 2 1PX 0.03530 -0.28022 -0.20764 -0.25780 -0.01001 3 1PY -0.02570 0.26395 -0.18366 0.20529 0.00864 4 1PZ -0.00550 0.05303 0.01333 0.04588 0.00220 5 2 C 1S -0.00250 -0.00296 -0.32468 -0.03591 -0.01483 6 1PX 0.01556 0.17105 -0.03202 -0.07293 0.01082 7 1PY 0.00792 -0.12410 0.25629 -0.31321 -0.01569 8 1PZ -0.00432 -0.03081 0.02050 -0.01003 -0.00375 9 3 C 1S -0.00624 0.08106 -0.06632 0.11823 0.03862 10 1PX 0.07219 0.04370 0.06887 0.17107 0.00740 11 1PY 0.04827 -0.13251 -0.13015 0.14784 0.00108 12 1PZ 0.00221 -0.01141 -0.01869 -0.02132 0.00156 13 4 C 1S -0.01854 0.07559 0.00884 -0.18189 -0.00661 14 1PX -0.01723 -0.03308 -0.10989 -0.13874 0.01198 15 1PY 0.02587 -0.00050 -0.15024 0.12483 0.01924 16 1PZ -0.00783 0.00144 0.00744 0.02950 0.00504 17 5 C 1S 0.08209 0.23086 0.19430 0.04267 -0.01129 18 1PX 0.03883 0.19430 -0.07957 -0.08218 0.00356 19 1PY 0.10019 0.11927 0.14172 -0.33634 -0.01006 20 1PZ 0.00456 -0.01655 0.01665 -0.01068 -0.00221 21 6 C 1S -0.08410 -0.19171 0.30675 -0.02174 -0.00363 22 1PX -0.11884 0.02944 0.28887 0.35344 0.00284 23 1PY -0.09962 -0.21490 -0.03674 0.20042 0.00543 24 1PZ 0.00687 -0.01729 -0.03757 -0.02885 0.00045 25 7 H 1S -0.13781 0.06909 -0.02747 -0.10831 -0.09282 26 8 H 1S -0.02582 0.55278 0.09136 0.20625 0.00892 27 9 H 1S 0.02106 -0.09847 0.43138 -0.23084 0.00301 28 10 C 1S 0.24256 -0.10785 0.04413 0.14469 0.10753 29 1PX -0.02847 -0.02547 0.01245 0.03361 -0.07863 30 1PY -0.10846 0.06107 0.00827 -0.06388 -0.08940 31 1PZ -0.02905 -0.00606 0.00274 0.03115 0.02332 32 11 C 1S -0.14972 -0.02993 0.00149 -0.07931 0.05673 33 1PX 0.04917 -0.03204 0.02231 0.01105 -0.04025 34 1PY -0.10962 0.01641 0.03619 -0.02849 0.00122 35 1PZ 0.04118 0.00584 -0.01409 -0.02809 -0.03347 36 12 H 1S -0.15525 -0.27966 -0.23309 0.24760 0.01629 37 13 H 1S 0.19143 0.18006 -0.42208 -0.32178 -0.00162 38 14 H 1S 0.17644 0.02441 -0.02596 0.05279 -0.03660 39 15 O 1S -0.00754 0.00104 0.00265 0.00048 -0.01233 40 1PX 0.04057 0.00227 -0.00059 -0.00039 -0.06326 41 1PY 0.13008 -0.01134 0.00198 0.00363 0.00419 42 1PZ 0.05423 -0.00247 0.00913 0.01941 -0.07999 43 16 S 1S 0.02203 -0.00227 -0.00149 0.00222 -0.01896 44 1PX -0.00619 0.00229 -0.00185 -0.00272 0.00446 45 1PY 0.04263 -0.00368 -0.00129 -0.00313 0.02602 46 1PZ -0.01415 -0.00022 -0.00363 -0.00716 -0.01828 47 1D 0 0.20826 -0.04064 0.03846 0.07120 -0.17614 48 1D+1 -0.05606 0.01058 0.01844 0.02908 0.25497 49 1D-1 -0.32346 0.03121 -0.03001 -0.11907 0.70832 50 1D+2 -0.01575 0.03505 0.01381 0.02809 0.43587 51 1D-2 0.67955 -0.05345 0.05341 0.04619 0.36527 52 17 O 1S -0.00734 0.00011 0.00084 0.00110 0.01032 53 1PX -0.04418 0.00575 -0.00050 -0.00180 0.06810 54 1PY 0.12607 -0.00972 0.01079 0.01874 -0.04169 55 1PZ -0.00008 0.00490 -0.00332 -0.00314 0.03234 56 18 H 1S -0.23690 0.11134 -0.03668 -0.11223 -0.11496 57 19 H 1S 0.06905 0.00340 0.01828 0.06940 -0.01915 56 57 V V Eigenvalues -- 0.23361 0.26548 1 1 C 1S -0.01024 -0.00131 2 1PX 0.02882 0.00221 3 1PY -0.00577 0.00015 4 1PZ -0.00383 -0.00026 5 2 C 1S 0.03218 0.00463 6 1PX 0.00071 -0.00075 7 1PY 0.02594 0.00378 8 1PZ 0.00160 0.00047 9 3 C 1S -0.00467 -0.00272 10 1PX -0.06096 -0.01002 11 1PY -0.00040 0.00292 12 1PZ 0.00691 0.00062 13 4 C 1S 0.01030 -0.00172 14 1PX 0.02897 0.00115 15 1PY -0.01041 0.00068 16 1PZ 0.00879 -0.00349 17 5 C 1S -0.01929 -0.00036 18 1PX 0.00349 0.00055 19 1PY 0.01270 -0.00024 20 1PZ -0.00288 0.00048 21 6 C 1S 0.00305 -0.00018 22 1PX -0.02455 -0.00072 23 1PY -0.00484 -0.00051 24 1PZ 0.00344 -0.00003 25 7 H 1S 0.10824 0.03090 26 8 H 1S -0.01358 -0.00032 27 9 H 1S -0.00421 -0.00131 28 10 C 1S -0.14087 -0.05340 29 1PX 0.06646 0.04319 30 1PY -0.06394 -0.02808 31 1PZ -0.03265 0.00686 32 11 C 1S 0.09137 -0.03087 33 1PX -0.03753 0.02293 34 1PY 0.04218 -0.00676 35 1PZ -0.09935 0.04045 36 12 H 1S 0.00574 -0.00042 37 13 H 1S 0.01671 0.00066 38 14 H 1S -0.08584 0.01709 39 15 O 1S 0.02030 -0.01735 40 1PX -0.13615 0.06180 41 1PY -0.14997 0.08945 42 1PZ -0.00852 -0.00027 43 16 S 1S -0.02011 -0.06338 44 1PX 0.02251 0.21178 45 1PY -0.14055 0.03689 46 1PZ 0.04362 -0.13112 47 1D 0 0.39343 -0.22507 48 1D+1 0.44107 0.73328 49 1D-1 -0.36785 -0.09943 50 1D+2 0.60144 -0.41472 51 1D-2 -0.07869 0.07535 52 17 O 1S 0.00132 0.13052 53 1PX -0.00080 0.24852 54 1PY 0.05392 0.01437 55 1PZ -0.01343 -0.23520 56 18 H 1S 0.03019 0.00834 57 19 H 1S 0.01039 -0.00409 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.05808 1.02440 3 1PY -0.03925 -0.04416 1.00303 4 1PZ -0.01037 -0.00868 0.00729 0.97848 5 2 C 1S 0.29248 -0.45571 -0.18889 0.04316 1.10880 6 1PX 0.44340 -0.50774 -0.27880 0.13008 -0.00868 7 1PY 0.20621 -0.27763 -0.01465 -0.01292 -0.06699 8 1PZ -0.04323 0.13145 -0.01283 0.65767 -0.00488 9 3 C 1S -0.00344 0.01933 -0.00160 -0.00334 0.29824 10 1PX 0.00059 0.00413 0.00624 0.00116 0.37900 11 1PY 0.00209 -0.02315 0.00590 0.00272 -0.28555 12 1PZ 0.00064 -0.00355 -0.00025 0.00129 -0.07213 13 4 C 1S -0.02408 0.01028 -0.01082 -0.00543 -0.00735 14 1PX -0.01440 -0.00616 -0.01455 -0.03710 -0.00008 15 1PY 0.00809 -0.01219 -0.01257 0.01601 0.01130 16 1PZ 0.00227 -0.03961 0.02553 -0.32109 0.00087 17 5 C 1S 0.00143 0.00840 -0.00638 0.00097 -0.02269 18 1PX 0.00058 0.00736 -0.02022 -0.00459 -0.00148 19 1PY 0.01074 0.00938 0.01789 0.00003 0.01613 20 1PZ 0.00083 0.00142 0.00182 0.01113 0.00183 21 6 C 1S 0.28957 0.05157 0.48810 0.02738 0.00149 22 1PX -0.06766 0.09885 -0.09116 0.06213 0.00940 23 1PY -0.48667 -0.09743 -0.63087 -0.07755 0.00569 24 1PZ -0.02450 0.06163 -0.07761 0.64386 -0.00060 25 7 H 1S -0.00047 -0.00012 0.00042 -0.00554 0.01364 26 8 H 1S 0.57074 0.63301 -0.47438 -0.11199 -0.01937 27 9 H 1S -0.01543 0.01521 0.00312 -0.00057 0.56936 28 10 C 1S 0.02449 -0.03500 -0.01317 0.00919 -0.01984 29 1PX 0.03512 -0.05008 -0.02028 -0.00711 -0.02906 30 1PY 0.01019 -0.01732 -0.00588 0.00811 0.01416 31 1PZ -0.00815 0.00950 0.00546 -0.01918 0.01003 32 11 C 1S 0.00427 -0.00111 -0.00126 0.01000 0.01963 33 1PX 0.00636 -0.00314 0.00204 -0.01353 0.03244 34 1PY -0.00717 0.00138 -0.00101 -0.01455 -0.02315 35 1PZ -0.00159 0.00261 -0.00040 0.00860 0.00049 36 12 H 1S 0.04413 0.00559 0.06314 0.00527 0.00877 37 13 H 1S -0.01827 0.00148 -0.01912 -0.00095 0.04390 38 14 H 1S -0.00139 -0.00033 0.00229 -0.01642 -0.00674 39 15 O 1S -0.00054 0.00032 0.00076 -0.00740 0.00473 40 1PX -0.00251 -0.00278 0.00151 -0.03454 -0.00093 41 1PY 0.00202 -0.00133 -0.00058 0.00494 0.00329 42 1PZ 0.00044 -0.00398 0.00115 -0.02514 0.00117 43 16 S 1S -0.00093 0.00071 0.00070 -0.01188 0.00857 44 1PX -0.00313 0.00429 0.00060 0.00183 0.02097 45 1PY 0.00263 -0.00464 -0.00182 0.00759 -0.01399 46 1PZ -0.00556 0.01067 0.00214 0.00507 0.02616 47 1D 0 0.00110 -0.00214 -0.00030 -0.00267 -0.00497 48 1D+1 -0.00134 0.00234 0.00106 -0.00165 0.00727 49 1D-1 0.00097 -0.00193 -0.00016 -0.00498 -0.00224 50 1D+2 0.00096 -0.00242 -0.00068 0.00050 0.00063 51 1D-2 0.00076 -0.00178 -0.00053 -0.00246 -0.00670 52 17 O 1S 0.00075 -0.00147 -0.00050 0.00104 -0.00201 53 1PX 0.00403 -0.00661 -0.00210 0.00162 -0.01600 54 1PY -0.00226 0.00296 0.00173 -0.00662 0.00666 55 1PZ 0.00030 -0.00064 0.00044 -0.00671 -0.00380 56 18 H 1S 0.00452 -0.00653 -0.00078 0.00153 -0.01498 57 19 H 1S -0.00177 0.00561 -0.00375 0.03787 0.00019 6 7 8 9 10 6 1PX 0.98439 7 1PY 0.01267 1.07204 8 1PZ 0.00858 0.00105 1.04234 9 3 C 1S -0.39968 0.29695 0.07008 1.07995 10 1PX -0.34532 0.33767 0.16130 0.00871 0.91869 11 1PY 0.35225 -0.15440 -0.09496 0.00324 -0.01758 12 1PZ 0.15711 -0.10022 0.62176 -0.00257 0.00610 13 4 C 1S 0.01178 -0.01859 -0.00219 0.30291 0.04971 14 1PX 0.00270 0.01786 0.00116 -0.06854 0.10954 15 1PY -0.02123 0.02042 0.00260 -0.48698 -0.08109 16 1PZ -0.00087 -0.00204 0.00929 -0.02099 0.07298 17 5 C 1S -0.00554 -0.01583 -0.00144 -0.00651 0.00030 18 1PX -0.02547 0.00454 -0.03372 0.01455 -0.00108 19 1PY 0.00754 0.00754 0.01861 0.01561 -0.01631 20 1PZ -0.03992 0.02281 -0.32285 0.00060 -0.00066 21 6 C 1S -0.00345 -0.01099 -0.00055 -0.02486 -0.01484 22 1PX 0.01244 -0.00704 -0.00427 0.01454 -0.00077 23 1PY 0.02362 0.01735 -0.00045 0.00817 0.01635 24 1PZ -0.00116 0.00294 -0.01284 0.00001 -0.04682 25 7 H 1S -0.02282 0.01619 -0.06563 0.00953 -0.00822 26 8 H 1S -0.01709 -0.01147 0.00215 0.04725 0.04727 27 9 H 1S -0.09245 -0.79194 -0.04077 -0.01282 -0.02420 28 10 C 1S 0.01920 0.00745 -0.00346 0.25088 -0.40331 29 1PX 0.02818 -0.02103 -0.00425 0.44276 -0.53409 30 1PY 0.00934 -0.00558 -0.00339 0.20471 -0.29848 31 1PZ -0.01503 0.00286 -0.04554 -0.07370 0.12025 32 11 C 1S -0.02397 0.02044 0.00203 -0.00740 -0.00137 33 1PX -0.03936 0.03206 0.01483 -0.01837 0.00898 34 1PY 0.02728 -0.02009 -0.00241 0.01456 0.02084 35 1PZ -0.00077 0.00078 -0.00230 -0.00997 0.00422 36 12 H 1S 0.00107 0.00412 0.00072 0.04582 0.00422 37 13 H 1S 0.05676 0.02748 -0.00586 0.00705 0.00751 38 14 H 1S 0.00840 -0.00743 0.00099 0.03618 0.00973 39 15 O 1S -0.00584 0.00498 0.00558 -0.01118 0.01073 40 1PX 0.00209 -0.00062 0.00308 -0.01514 0.01529 41 1PY -0.00314 -0.00003 -0.00336 0.02099 -0.02310 42 1PZ -0.00246 0.00400 -0.00121 -0.01426 0.00818 43 16 S 1S -0.00989 0.00425 0.00801 0.00127 0.00253 44 1PX -0.01540 0.00936 0.04047 0.01447 -0.02327 45 1PY 0.01583 -0.01051 -0.02603 0.01574 -0.02587 46 1PZ -0.02622 0.01336 0.04019 -0.01279 0.02542 47 1D 0 0.00417 -0.00304 -0.01321 0.00286 -0.00308 48 1D+1 -0.00771 0.00380 0.00358 -0.00878 0.01068 49 1D-1 0.00215 -0.00075 -0.00122 0.00373 -0.00657 50 1D+2 0.00282 -0.00128 0.00236 0.01386 -0.02832 51 1D-2 0.00597 -0.00443 -0.01014 0.00656 -0.00508 52 17 O 1S 0.00316 -0.00131 -0.00013 0.00764 -0.01234 53 1PX 0.01603 -0.00862 -0.02018 0.01784 -0.02542 54 1PY -0.00727 0.00584 0.01192 -0.02141 0.02550 55 1PZ 0.00152 -0.00163 -0.00990 -0.01057 0.01695 56 18 H 1S 0.01446 -0.01769 0.01952 0.00538 -0.00579 57 19 H 1S 0.00014 0.00017 -0.00234 0.00091 -0.00594 11 12 13 14 15 11 1PY 0.94566 12 1PZ 0.00265 0.96000 13 4 C 1S 0.48529 0.02925 1.10263 14 1PX -0.10168 0.05498 -0.01784 0.97785 15 1PY -0.61693 -0.06001 0.01285 0.00072 0.98107 16 1PZ -0.05851 0.63818 0.01253 0.00233 0.00170 17 5 C 1S -0.00445 -0.00419 0.29936 0.43782 0.19143 18 1PX 0.01526 0.00647 -0.45876 -0.50140 -0.28085 19 1PY 0.01400 0.00252 -0.20103 -0.27234 -0.01107 20 1PZ -0.00071 0.00611 0.04889 0.11841 0.00079 21 6 C 1S -0.00489 0.00244 -0.00163 -0.00341 -0.00067 22 1PX 0.01331 -0.04000 0.01700 0.01341 0.02105 23 1PY -0.01925 0.01971 -0.00159 -0.00993 0.00446 24 1PZ 0.01565 -0.32004 -0.00395 -0.00378 -0.00158 25 7 H 1S -0.00696 0.04862 0.00172 -0.00577 -0.00437 26 8 H 1S -0.03818 -0.00993 0.00695 0.00606 -0.00279 27 9 H 1S 0.00384 0.00382 0.04459 -0.00908 -0.06072 28 10 C 1S -0.16866 0.03274 -0.01127 0.00322 0.02113 29 1PX -0.29109 0.11508 -0.02076 0.01468 0.03068 30 1PY -0.03354 0.01498 -0.02027 -0.00944 0.03369 31 1PZ 0.03716 0.15548 -0.00453 -0.00187 -0.00416 32 11 C 1S -0.00962 -0.01640 0.24839 -0.35246 0.25372 33 1PX -0.03390 0.01718 0.38344 -0.39363 0.36970 34 1PY 0.01984 0.01955 -0.29495 0.37106 -0.18672 35 1PZ -0.00753 -0.01286 -0.06117 0.08482 -0.05192 36 12 H 1S 0.06072 0.00190 -0.01492 -0.02636 -0.00228 37 13 H 1S 0.00288 -0.00138 0.04637 0.05608 0.02593 38 14 H 1S 0.04933 0.02634 -0.01140 0.02040 -0.00471 39 15 O 1S -0.00549 0.00990 0.01070 -0.00652 0.01709 40 1PX -0.01086 0.05034 -0.06264 0.05692 -0.04983 41 1PY -0.01071 0.00361 0.04150 -0.03826 0.03883 42 1PZ -0.01894 0.03802 0.01218 -0.00387 0.01345 43 16 S 1S -0.01049 0.02859 -0.00263 -0.00224 0.00448 44 1PX 0.00737 -0.01720 -0.02477 0.02442 -0.00712 45 1PY 0.00589 -0.01030 -0.00054 -0.01047 -0.00703 46 1PZ 0.01094 -0.01223 -0.00811 0.00642 0.01496 47 1D 0 -0.00473 0.00900 0.00362 -0.00347 -0.00096 48 1D+1 0.00223 0.00346 0.00589 -0.00992 0.01155 49 1D-1 -0.00805 0.01048 0.00331 -0.00103 0.00283 50 1D+2 -0.00589 -0.00396 -0.01138 0.01222 -0.00275 51 1D-2 -0.00169 0.00810 -0.00829 0.00895 -0.01168 52 17 O 1S -0.00122 -0.00449 -0.00279 0.00362 -0.00411 53 1PX -0.01107 -0.00081 0.00270 -0.00046 -0.00891 54 1PY 0.00480 0.00360 -0.00144 0.00611 -0.00154 55 1PZ -0.00371 0.01683 0.00885 -0.01162 0.00580 56 18 H 1S -0.01423 -0.01472 0.03847 -0.00572 -0.05036 57 19 H 1S 0.00802 -0.05725 -0.01621 0.02297 -0.02177 16 17 18 19 20 16 1PZ 1.03889 17 5 C 1S -0.04599 1.10612 18 1PX 0.12780 0.01199 0.96976 19 1PY -0.00137 0.07032 0.00607 1.06337 20 1PZ 0.63921 0.00028 0.00664 0.00486 0.98584 21 6 C 1S 0.00069 0.29188 0.38418 -0.29918 -0.06242 22 1PX -0.00254 -0.39784 -0.35819 0.34638 0.14226 23 1PY 0.00278 0.28623 0.34983 -0.15949 -0.09460 24 1PZ -0.01825 0.06789 0.14556 -0.09275 0.65114 25 7 H 1S -0.07100 0.00251 -0.00360 -0.00130 -0.00211 26 8 H 1S -0.00096 0.04409 0.04875 -0.03959 -0.00705 27 9 H 1S -0.00110 0.00955 -0.00135 -0.00492 -0.00090 28 10 C 1S -0.00092 0.01990 -0.02876 -0.01476 -0.00226 29 1PX -0.00200 0.03542 -0.05024 -0.02424 0.00860 30 1PY 0.00609 0.01720 -0.02310 -0.00966 -0.00187 31 1PZ -0.05108 -0.00254 0.00372 0.00296 -0.00467 32 11 C 1S 0.03397 -0.02419 0.02045 -0.00969 -0.01743 33 1PX 0.09330 -0.01782 0.01423 0.00602 0.01960 34 1PY -0.04510 -0.00181 -0.01876 -0.00863 0.02243 35 1PZ 0.14239 0.01501 -0.01659 -0.00053 -0.00829 36 12 H 1S 0.00329 0.57005 0.09500 0.79207 0.03327 37 13 H 1S -0.00597 -0.01889 -0.01147 0.01450 0.00090 38 14 H 1S -0.01449 -0.01300 0.01394 0.00985 0.02227 39 15 O 1S 0.02986 0.00782 -0.00896 -0.00204 0.01404 40 1PX -0.02370 0.02744 -0.02510 -0.01499 0.05511 41 1PY 0.01624 -0.00282 0.00186 0.00224 -0.00765 42 1PZ 0.01002 0.01993 -0.02111 -0.00665 0.03812 43 16 S 1S -0.00165 0.00535 -0.00581 -0.00379 0.01008 44 1PX 0.02825 0.00426 -0.00713 -0.00519 0.00238 45 1PY -0.04801 -0.00562 0.00532 -0.00109 -0.00787 46 1PZ 0.04480 -0.00337 0.00301 -0.00045 -0.00522 47 1D 0 -0.01111 0.00157 -0.00127 0.00018 0.00193 48 1D+1 0.00561 -0.00042 0.00138 0.00041 0.00102 49 1D-1 0.00360 0.00309 -0.00331 -0.00079 0.00568 50 1D+2 0.00403 0.00411 -0.00524 -0.00238 0.00333 51 1D-2 -0.01439 0.00077 -0.00137 -0.00084 0.00160 52 17 O 1S -0.00200 0.00073 -0.00121 -0.00049 0.00011 53 1PX -0.01836 0.00085 -0.00126 0.00065 -0.00122 54 1PY 0.01651 0.00349 -0.00227 -0.00009 0.00980 55 1PZ -0.01122 0.00001 0.00109 0.00066 0.00357 56 18 H 1S 0.02063 -0.00518 0.00741 0.00370 0.00111 57 19 H 1S 0.02147 0.02431 -0.03569 -0.00762 -0.05497 21 22 23 24 25 21 6 C 1S 1.10529 22 1PX 0.06590 1.05163 23 1PY 0.02613 0.03369 0.99162 24 1PZ -0.00533 -0.00172 -0.00624 1.01818 25 7 H 1S -0.00118 0.00689 -0.00288 0.04619 0.79084 26 8 H 1S -0.01884 0.00504 0.02089 0.00007 0.00220 27 9 H 1S 0.04391 -0.00969 -0.06285 -0.00390 0.00245 28 10 C 1S 0.00447 -0.00235 0.00137 0.00144 0.50179 29 1PX 0.00736 -0.00145 -0.00172 0.00126 -0.17473 30 1PY 0.00572 -0.00306 -0.00084 0.00015 -0.02254 31 1PZ -0.00190 0.00570 -0.00353 0.03354 0.80540 32 11 C 1S 0.02551 -0.03259 0.02122 0.01036 0.00634 33 1PX 0.03085 -0.03715 0.02827 -0.00190 -0.00889 34 1PY -0.01887 0.02609 -0.01690 -0.00665 -0.01051 35 1PZ -0.00740 0.00777 -0.00509 -0.01727 -0.00424 36 12 H 1S -0.01689 0.01609 -0.00936 -0.00402 0.00070 37 13 H 1S 0.57123 0.72897 0.31738 -0.06652 0.00089 38 14 H 1S 0.00249 -0.00340 0.00040 0.00022 -0.00155 39 15 O 1S -0.00043 0.00029 0.00076 -0.00771 -0.00335 40 1PX -0.00904 0.01173 -0.00799 -0.00285 0.00116 41 1PY 0.00434 -0.00469 0.00336 0.00274 -0.00167 42 1PZ -0.00242 0.00461 -0.00160 -0.00040 -0.02343 43 16 S 1S -0.00047 0.00053 -0.00003 -0.00061 0.02607 44 1PX -0.00166 -0.00085 0.00121 -0.02571 -0.02443 45 1PY 0.00222 -0.00035 -0.00111 0.02095 0.00619 46 1PZ 0.00015 -0.00475 0.00386 -0.02810 0.02624 47 1D 0 0.00000 0.00137 -0.00109 0.00870 0.02403 48 1D+1 0.00065 -0.00141 0.00102 -0.00125 0.03360 49 1D-1 -0.00019 0.00068 -0.00029 -0.00048 -0.01471 50 1D+2 -0.00055 0.00106 -0.00086 -0.00283 -0.01588 51 1D-2 -0.00065 0.00189 -0.00158 0.00598 0.01043 52 17 O 1S -0.00018 0.00048 -0.00040 -0.00010 -0.00887 53 1PX 0.00026 0.00203 -0.00190 0.01240 -0.02929 54 1PY -0.00195 0.00106 0.00008 -0.00949 -0.00577 55 1PZ 0.00053 0.00030 -0.00027 0.00929 0.02538 56 18 H 1S -0.00058 -0.00103 -0.00033 -0.01541 0.05018 57 19 H 1S -0.00476 0.00622 -0.00400 -0.00332 0.01778 26 27 28 29 30 26 8 H 1S 0.85412 27 9 H 1S -0.01344 0.84641 28 10 C 1S -0.00763 -0.01358 1.13563 29 1PX -0.01332 -0.01483 -0.06568 1.09588 30 1PY -0.00454 -0.00923 0.00958 -0.04426 1.17209 31 1PZ 0.00298 0.00420 -0.00947 0.00410 0.02106 32 11 C 1S 0.00578 -0.00696 -0.02815 0.01519 -0.02483 33 1PX 0.00862 -0.01153 0.01598 -0.05255 0.01248 34 1PY -0.00464 0.00860 0.01967 -0.00656 0.00930 35 1PZ -0.00054 -0.00025 0.02234 -0.03543 0.02722 36 12 H 1S -0.01329 0.00970 -0.00846 -0.01266 -0.00844 37 13 H 1S -0.01261 -0.01220 0.00549 0.00943 0.00273 38 14 H 1S -0.00032 0.00748 0.00662 0.00100 -0.00245 39 15 O 1S 0.00115 -0.00136 0.01855 -0.03205 0.00344 40 1PX -0.00095 -0.00027 -0.02212 0.02375 -0.00249 41 1PY 0.00031 -0.00078 0.03384 -0.05003 0.07153 42 1PZ -0.00006 -0.00323 -0.01649 0.02391 -0.03040 43 16 S 1S 0.00156 0.00000 0.07637 -0.14096 0.11716 44 1PX 0.00338 0.00309 0.28276 -0.31835 0.31632 45 1PY -0.00344 0.00077 -0.17590 0.25010 -0.09265 46 1PZ 0.00628 0.00339 0.22588 -0.33499 0.26433 47 1D 0 -0.00129 -0.00061 -0.05927 0.07512 -0.05001 48 1D+1 0.00156 0.00053 0.04619 -0.07670 0.06919 49 1D-1 -0.00054 -0.00116 -0.02591 0.04454 -0.02110 50 1D+2 -0.00096 -0.00006 0.03963 -0.02501 0.08141 51 1D-2 -0.00133 0.00004 -0.07590 0.10206 -0.06482 52 17 O 1S -0.00074 -0.00014 0.00162 0.00899 0.00090 53 1PX -0.00400 -0.00212 -0.11022 0.14954 -0.12770 54 1PY 0.00190 0.00027 0.06190 -0.06280 0.02632 55 1PZ -0.00044 -0.00102 -0.07492 0.07066 -0.06826 56 18 H 1S -0.00364 0.02113 0.50759 -0.02823 -0.76886 57 19 H 1S -0.00014 0.00074 0.00413 -0.00261 0.01035 31 32 33 34 35 31 1PZ 1.20833 32 11 C 1S 0.01843 1.09790 33 1PX -0.02462 0.04000 0.88610 34 1PY -0.02077 0.06972 -0.00391 1.04868 35 1PZ -0.03418 0.08559 -0.13534 -0.09012 0.98805 36 12 H 1S 0.00241 -0.01442 -0.01260 0.01333 0.00345 37 13 H 1S -0.00116 -0.00833 -0.00925 0.00781 0.00359 38 14 H 1S -0.00201 0.52440 0.15914 0.77555 -0.22958 39 15 O 1S -0.02329 0.07886 -0.20728 -0.09936 -0.18938 40 1PX 0.01679 0.27535 -0.29191 -0.21767 -0.40093 41 1PY -0.02698 0.07629 -0.14591 0.06614 -0.11947 42 1PZ -0.00603 0.25447 -0.45253 -0.20543 -0.30504 43 16 S 1S -0.07852 0.05014 -0.07577 -0.02435 -0.07923 44 1PX -0.27571 0.01108 0.01216 0.01423 0.00274 45 1PY 0.17762 0.02409 0.04474 0.05320 0.01302 46 1PZ -0.12751 -0.02339 0.04501 0.02074 0.02330 47 1D 0 0.08064 0.00761 -0.02337 -0.01562 -0.01348 48 1D+1 0.00327 0.00644 -0.01738 -0.01167 -0.01773 49 1D-1 0.00260 0.01526 -0.04274 -0.02753 -0.03334 50 1D+2 -0.04430 0.00338 -0.01194 -0.00838 -0.00698 51 1D-2 0.08083 0.00810 0.00343 0.00373 0.00066 52 17 O 1S -0.02189 -0.00185 0.00536 0.00165 0.00574 53 1PX 0.05646 -0.01402 0.01026 -0.00333 0.01212 54 1PY -0.05160 0.00850 -0.04572 -0.03655 -0.04030 55 1PZ 0.06583 0.00881 -0.02900 -0.01095 -0.02530 56 18 H 1S -0.30857 0.00676 0.00392 0.00134 0.00306 57 19 H 1S 0.00602 0.53388 -0.33168 -0.06261 0.74786 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S -0.01304 0.84914 38 14 H 1S 0.02138 -0.00246 0.84542 39 15 O 1S 0.00016 0.00119 -0.01201 1.86898 40 1PX 0.00488 0.00623 0.00031 -0.09429 1.59200 41 1PY -0.00385 -0.00138 -0.00191 0.10902 -0.19957 42 1PZ 0.00145 0.00376 -0.00308 -0.18408 -0.24426 43 16 S 1S -0.00088 0.00087 0.01590 0.00006 -0.10888 44 1PX -0.00172 0.00125 0.04320 0.09597 0.11336 45 1PY -0.00044 -0.00096 0.09176 0.24758 -0.26561 46 1PZ -0.00258 -0.00143 0.02631 0.01161 -0.05537 47 1D 0 0.00049 0.00033 -0.01945 -0.03656 0.05050 48 1D+1 -0.00078 -0.00069 -0.00641 -0.02239 -0.07730 49 1D-1 0.00004 0.00071 -0.01631 -0.04556 0.00356 50 1D+2 -0.00061 0.00111 -0.00877 -0.02409 0.14662 51 1D-2 0.00103 0.00055 0.02120 0.03632 0.02770 52 17 O 1S 0.00017 0.00040 0.00221 0.01654 0.04123 53 1PX 0.00118 0.00073 -0.01449 -0.00440 0.07764 54 1PY 0.00096 0.00061 -0.03629 -0.10878 0.08419 55 1PZ 0.00017 -0.00034 -0.00869 -0.03913 -0.07753 56 18 H 1S 0.00677 0.00009 0.00793 0.01500 -0.00924 57 19 H 1S 0.00440 0.00478 0.00381 0.02425 0.03258 41 42 43 44 45 41 1PY 1.50870 42 1PZ 0.01461 1.58911 43 16 S 1S -0.14290 0.02442 1.83800 44 1PX -0.35702 0.00389 -0.03645 0.77483 45 1PY -0.57244 0.15444 -0.09395 -0.01814 0.76270 46 1PZ -0.07957 0.24823 -0.32988 0.11614 0.05070 47 1D 0 0.13898 -0.06747 0.06602 -0.04453 -0.03625 48 1D+1 0.06951 0.09107 0.04724 0.11660 -0.04586 49 1D-1 0.07566 0.07735 0.03780 -0.03021 0.04750 50 1D+2 0.04101 -0.07270 -0.04201 -0.05316 -0.04934 51 1D-2 -0.24473 0.03877 -0.02112 -0.02362 0.04472 52 17 O 1S -0.03420 -0.04181 0.08123 -0.25966 0.00325 53 1PX 0.07710 -0.12414 0.23668 -0.16261 0.05821 54 1PY 0.19463 -0.10119 0.03811 0.03240 0.52761 55 1PZ 0.08549 0.01773 -0.09092 0.55053 -0.02630 56 18 H 1S -0.04606 0.02318 -0.00982 -0.00136 -0.05312 57 19 H 1S -0.00187 -0.08059 -0.00661 0.00527 -0.00949 46 47 48 49 50 46 1PZ 1.04891 47 1D 0 -0.03771 0.08567 48 1D+1 -0.11986 -0.01051 0.07034 49 1D-1 -0.04784 0.01967 0.01269 0.03363 50 1D+2 0.08567 -0.02472 -0.02613 -0.00405 0.06082 51 1D-2 -0.02235 -0.01154 -0.03015 -0.03491 -0.02426 52 17 O 1S 0.24146 0.00815 -0.06314 -0.00422 0.03436 53 1PX 0.63126 0.22964 -0.20421 -0.00003 -0.01569 54 1PY 0.01023 0.04129 0.03634 0.18390 0.06634 55 1PZ -0.23577 0.22425 0.13648 0.04367 -0.23062 56 18 H 1S -0.02241 -0.01538 -0.02608 0.00075 -0.02513 57 19 H 1S -0.02620 0.01234 -0.01457 -0.00682 0.01211 51 52 53 54 55 51 1D-2 0.10477 52 17 O 1S 0.00566 1.88507 53 1PX 0.03669 -0.19940 1.49436 54 1PY -0.31423 -0.00171 -0.03490 1.70008 55 1PZ -0.00571 0.18230 0.21688 -0.00017 1.62409 56 18 H 1S -0.01077 0.00815 0.03023 0.02981 -0.00654 57 19 H 1S -0.00066 0.00794 0.02497 0.01253 -0.00563 56 57 56 18 H 1S 0.81136 57 19 H 1S -0.00161 0.86160 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.00000 1.02440 3 1PY 0.00000 0.00000 1.00303 4 1PZ 0.00000 0.00000 0.00000 0.97848 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10880 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.98439 7 1PY 0.00000 1.07204 8 1PZ 0.00000 0.00000 1.04234 9 3 C 1S 0.00000 0.00000 0.00000 1.07995 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91869 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.94566 12 1PZ 0.00000 0.96000 13 4 C 1S 0.00000 0.00000 1.10263 14 1PX 0.00000 0.00000 0.00000 0.97785 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98107 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.03889 17 5 C 1S 0.00000 1.10612 18 1PX 0.00000 0.00000 0.96976 19 1PY 0.00000 0.00000 0.00000 1.06337 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98584 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.10529 22 1PX 0.00000 1.05163 23 1PY 0.00000 0.00000 0.99162 24 1PZ 0.00000 0.00000 0.00000 1.01818 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.79084 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 8 H 1S 0.85412 27 9 H 1S 0.00000 0.84641 28 10 C 1S 0.00000 0.00000 1.13563 29 1PX 0.00000 0.00000 0.00000 1.09588 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17209 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.20833 32 11 C 1S 0.00000 1.09790 33 1PX 0.00000 0.00000 0.88610 34 1PY 0.00000 0.00000 0.00000 1.04868 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.98805 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 O 1S 0.00000 0.00000 0.00000 1.86898 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59200 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 1.50870 42 1PZ 0.00000 1.58911 43 16 S 1S 0.00000 0.00000 1.83800 44 1PX 0.00000 0.00000 0.00000 0.77483 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76270 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.04891 47 1D 0 0.00000 0.08567 48 1D+1 0.00000 0.00000 0.07034 49 1D-1 0.00000 0.00000 0.00000 0.03363 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06082 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1D-2 0.10477 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 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 0.81136 57 19 H 1S 0.00000 0.86160 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.86898 40 1PX 1.59200 41 1PY 1.50870 42 1PZ 1.58911 43 16 S 1S 1.83800 44 1PX 0.77483 45 1PY 0.76270 46 1PZ 1.04891 47 1D 0 0.08567 48 1D+1 0.07034 49 1D-1 0.03363 50 1D+2 0.06082 51 1D-2 0.10477 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.81136 57 19 H 1S 0.86160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 O -0.558790 16 S 1.220339 17 O -0.703598 18 H 0.188640 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 S 1.220339 17 O -0.703598 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105661 6 C -0.263744 7 H 0.207808 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.129596 15 O -0.760381 16 S 1.587655 17 O -0.817163 18 H 0.214073 19 H 0.108385 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 10 C -0.399111 11 C 0.339582 15 O -0.760381 16 S 1.587655 17 O -0.817163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030560563D+02 E-N=-6.104235214630D+02 KE=-3.436857201549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937711 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857201549D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3164 -1.2738 -0.9437 0.0694 0.2999 0.7601 Low frequencies --- 46.1230 115.6792 147.1050 Diagonal vibrational polarizability: 36.8173944 35.3993905 54.1960292 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 -- 46.1229 115.6792 147.1050 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 16 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 19 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6984 270.8253 296.5542 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 15 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 16 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 17 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 18 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 19 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1177 351.3911 431.1369 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 16 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 17 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 18 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 19 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 10 11 12 A A A Frequencies -- 445.6492 468.6269 558.3030 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2065 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 17 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 18 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 19 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8815 798.4017 831.0015 Red. masses -- 4.8007 1.2224 5.2346 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0080 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 16 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 20 21 A A A Frequencies -- 862.7708 881.3001 902.3464 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0137 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 16 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 19 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 25 26 27 A A A Frequencies -- 1048.1968 1067.9887 1084.6592 Red. masses -- 1.8463 6.4587 2.4135 Frc consts -- 1.1952 4.3404 1.6730 IR Inten -- 79.4109 150.8127 78.6150 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 16 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 19 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 28 29 30 A A A Frequencies -- 1104.0500 1131.3825 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1125 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8454 1199.9596 1236.7809 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1060 54.9167 25.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9275 1265.1448 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8420 18.3207 26.1500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 15 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8690 1294.1250 1354.1265 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4449 39.6201 5.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 19 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.2011 1532.3534 1638.8143 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 19 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.9514 2652.9851 2655.3731 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5753 4.4962 4.5101 IR Inten -- 16.7964 67.7600 87.7144 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 19 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2720.0092 2734.2795 2747.4327 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5090 89.7785 13.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 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 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.1066 2757.7930 2766.7615 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7520 213.3232 135.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.066402620.915253181.08684 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.80 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.89 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643975D-46 -46.191131 -106.359010 Total V=0 0.153440D+17 16.185938 37.269499 Vib (Bot) 0.843700D-60 -60.073812 -138.325064 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176833D+01 0.247562 0.570033 Vib (Bot) 3 0.137954D+01 0.139733 0.321748 Vib (Bot) 4 0.829639D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192109 -0.442347 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303257 5.303445 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368780 0.849148 Vib (V=0) 3 0.196735D+01 0.293882 0.676689 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007413 -0.000021020 -0.000001952 2 6 0.000023497 -0.000008740 0.000000216 3 6 -0.000016943 0.000002833 0.000000384 4 6 -0.000018664 -0.000005389 0.000004802 5 6 0.000024010 0.000006495 -0.000000356 6 6 0.000003807 0.000021449 0.000001091 7 1 -0.000005455 -0.000000027 -0.000000576 8 1 0.000003541 0.000000955 0.000001840 9 1 -0.000003216 -0.000002017 -0.000003368 10 6 0.000012772 -0.000008873 0.000002924 11 6 0.000005808 0.000000880 -0.000015120 12 1 -0.000001792 0.000003282 -0.000002069 13 1 0.000002168 -0.000002493 -0.000000711 14 1 -0.000002120 0.000001344 0.000000004 15 8 -0.000008130 0.000002986 0.000004923 16 16 -0.000015918 0.000008295 0.000009767 17 8 0.000011692 0.000000086 -0.000012684 18 1 -0.000002855 -0.000001479 0.000002101 19 1 -0.000004789 0.000001431 0.000008784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024010 RMS 0.000008858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025613 RMS 0.000005131 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010567 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 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A22 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A23 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90096 0.00000 0.00000 0.00010 0.00010 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 -0.00429 0.00000 0.00000 -0.00007 -0.00007 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13584 0.00000 0.00000 -0.00010 -0.00010 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D18 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D19 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D20 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D21 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D28 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D32 -1.89262 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00008 0.00008 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D38 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D39 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D40 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D41 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D42 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D43 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D44 -3.07641 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D45 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00020 0.00020 1.43336 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.813718D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,19) 109.741 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.24 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2427 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.922 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.135 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.813 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6132 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4389 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.4235 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.7142 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.881 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -148.5962 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) 97.8085 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2525 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2655 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -60.397 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6907 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 82.1141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RPM6|ZDO|C8H8O2S1|AMS1015|12-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,3.0013404823,-1.0534777494,-0.141473502|C,1 .7100833875,-1.5551431464,0.0278733694|C,0.6278414991,-0.6784771275,0. 2158888515|C,0.8574184993,0.7112470541,0.2109469744|C,2.1560675107,1.2 068567706,0.0375202741|C,3.2274240721,0.3275638941,-0.1304341173|H,-0. 9468321525,-1.2338409799,1.5484419113|H,3.8358741907,-1.7393970688,-0. 2813087382|H,1.5437036959,-2.6306991301,0.0221604233|C,-0.7335479394,- 1.2169122677,0.4562696728|C,-0.3100274898,1.6475130142,0.3424571827|H, 2.3314665985,2.2821234876,0.0314833823|H,4.2362106838,0.7158187605,-0. 2581174327|H,-0.0820364351,2.6820947355,0.0153431049|O,-1.3352496018,1 .2430538077,-0.5730731017|S,-2.0616454136,-0.2592993251,-0.3863206928| O,-3.111050656,-0.1732675329,0.6322683143|H,-0.8333911171,-2.269922225 6,0.1334437262|H,-0.7176708145,1.6765590291,1.3712783973||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=1.573e-009|RMSF=8.858e-006|Z eroPoint=0.135612|Thermal=0.1450008|Dipole=1.5400495,-0.4388048,-0.339 3688|DipoleDeriv=-0.1717028,0.1290958,0.0184249,0.0431473,-0.0352611,0 .0070406,0.0168253,-0.0198758,-0.1061267,-0.3060119,-0.1225948,-0.0210 59,0.0174043,-0.277287,-0.0033991,0.0198265,0.0170478,-0.2315851,0.515 6264,0.1280469,-0.0334427,0.3630224,-0.0231196,-0.0223058,-0.13579,-0. 0132104,0.1385114,-0.2272954,-0.0234659,-0.0204328,-0.2135055,-0.08494 21,0.0265326,0.0194869,-0.0343772,-0.1258494,-0.0129167,-0.068818,-0.0 297175,-0.0020237,-0.1895803,0.0069157,-0.0293207,0.0146665,-0.1144845 ,-0.3343566,0.0035912,0.0169759,0.0204952,-0.2650468,-0.0178711,0.0227 55,0.0025415,-0.1918282,0.1195876,0.0317729,-0.0362961,0.0482971,0.194 7098,0.0028233,0.0117721,-0.0718607,0.3091256,0.2296837,-0.1077791,-0. 0134116,-0.1283709,0.1666208,0.0158314,-0.0185963,0.0145097,0.1496201, 0.08773,0.0176157,0.012063,-0.0103244,0.2944069,-0.0008624,0.0093648,0 .0014927,0.1606178,-0.9890387,0.0916262,0.0763804,-0.0826293,-0.678143 4,-0.0154359,-0.0777394,0.2095051,-0.7957948,0.5315896,-0.0551281,0.20 10383,-0.1302821,-0.2598854,0.0949826,0.3929866,0.1947892,0.033099,0.0 946114,0.0472655,0.0083768,0.0658671,0.2787087,-0.0004998,0.0062038,-0 .0020897,0.1469968,0.3113919,0.0696011,-0.015107,0.0898695,0.1107837,- 0.0117757,-0.0185626,-0.0129818,0.1602703,0.0296589,-0.0643918,-0.0301 199,-0.000698,0.2401013,-0.0225574,-0.0685913,-0.0983319,0.1190281,-1. 0097492,-0.3013535,0.0339045,-0.1807015,-0.6929417,0.1022002,-0.298491 1,-0.2431932,-0.5784523,2.0853428,0.3274571,0.0259782,0.0356683,1.3836 68,-0.1568513,-0.513248,-0.1364135,1.2939535,-1.1318905,-0.1471926,-0. 1420547,0.0843368,-0.5882837,-0.0127932,0.7710267,0.1026769,-0.7313134 ,0.1409008,0.0404219,-0.0087154,-0.0136141,0.3016215,-0.0044179,-0.049 0045,0.0080345,0.1996972,0.0368166,0.0041104,-0.0427484,-0.0060245,0.1 238007,0.012446,-0.0609327,0.0671536,0.1645371|Polar=141.8527377,1.498 1458,102.5183176,-10.3385391,-2.785417,39.0644428|HyperPolar=269.22959 22,64.630893,-43.7511555,-77.5905388,-142.550237,49.8898351,0.673229,5 6.3068998,26.167101,-7.4808242|PG=C01 [X(C8H8O2S1)]|NImag=0||0.6252886 0,0.02572028,0.63706431,-0.06776619,0.01185576,0.15233715,-0.29408664, -0.01121243,0.03179124,0.64962620,-0.14180106,-0.12557359,0.01877133,0 .00850964,0.60584813,0.02816262,-0.00038873,-0.06821308,-0.07447866,0. 01326178,0.15098692,-0.08749140,-0.02641964,0.01286064,-0.20894224,0.1 6427982,0.02550529,0.67335761,0.08086340,0.09493730,-0.00960358,0.0432 3157,-0.18073438,-0.01163050,0.01077092,0.66355539,0.01637415,0.006548 75,0.00244797,0.02205085,-0.02781978,-0.06861269,-0.08598723,0.0051669 4,0.17716565,-0.05106673,-0.05451904,0.00537976,0.07412720,0.01065378, -0.00994105,-0.09378157,0.02494645,0.00626848,0.68537430,-0.05044826,- 0.07147075,0.00555191,0.11195309,-0.06434540,-0.01687048,-0.09045922,- 0.29335526,0.00775273,-0.00051643,0.65879176,0.00619265,0.00636625,-0. 00376741,-0.00743871,-0.00298984,0.00622238,0.00273830,-0.00841177,-0. 06569205,-0.06061210,0.00472041,0.17100604,0.07603591,0.11901345,-0.00 692813,-0.11149942,0.01548021,0.01622816,0.02295970,-0.14356496,-0.006 39174,-0.27770554,-0.01770806,0.02931627,0.64764237,0.01040500,-0.0698 6071,-0.00347233,0.01755807,-0.01088427,-0.00284843,-0.03944780,-0.013 92393,0.00597859,-0.13931482,-0.12266899,0.01861173,-0.01477031,0.6148 3408,-0.00998774,-0.01876282,0.00708174,0.01612346,-0.00276685,-0.0052 1507,-0.00390304,0.02001010,0.00591748,0.02603206,0.00185589,-0.067104 40,-0.06914317,0.01037374,0.15120841,-0.10155492,-0.10184266,0.0022500 2,0.02292044,-0.04124037,-0.00358928,-0.02051085,0.03549063,0.00310634 ,-0.08672773,-0.02178893,0.01225193,-0.23159857,0.17662348,0.02715427, 0.61314829,0.03051067,-0.31080140,-0.01267627,-0.14890780,-0.01699767, 0.02085367,0.03821459,-0.10131394,-0.00880996,0.08540331,0.09271621,-0 .01067970,0.04534132,-0.18645052,-0.00808971,-0.01415223,0.64791116,0. 00534138,0.00563070,-0.06613329,-0.00573400,0.00500460,0.00742751,0.00 321571,-0.00693907,-0.00397783,0.01498346,0.00452470,0.00332576,0.0242 4417,-0.02712194,-0.06860118,-0.06485888,0.01681255,0.14999489,-0.0003 0782,-0.00018114,-0.00069548,-0.00082424,-0.00033803,-0.00020329,-0.01 760557,-0.00664034,0.02749735,-0.00096128,-0.00012274,0.00037532,0.000 19368,0.00008407,-0.00080888,-0.00012385,0.00028007,-0.00001733,0.0532 9848,0.00012247,0.00021093,-0.00024432,-0.00057685,-0.00030482,0.00024 029,-0.00711712,0.00267390,0.01022338,-0.00031254,-0.00089088,-0.00010 313,-0.00017725,0.00004710,-0.00016066,0.00013411,-0.00028564,-0.00003 106,0.00184214,0.03576640,-0.00001385,0.00001493,0.00011624,-0.0002372 5,0.00011882,-0.00032907,0.01881468,0.00586971,-0.01206505,-0.00061816 ,-0.00016341,-0.00005333,0.00027462,-0.00011650,0.00002076,-0.00022551 ,0.00006859,-0.00001103,-0.04187315,-0.00786158,0.24968431,-0.14273418 ,0.08937876,0.01705992,-0.03958813,0.01223062,0.00679589,-0.00236645,- 0.00170965,0.00109295,0.00046375,-0.00005368,-0.00010350,-0.00012016,- 0.00065429,0.00080364,0.00274161,0.00627138,0.00060437,-0.00003236,-0. 00005083,0.00003396,0.18168577,0.08928344,-0.10759382,-0.01475027,-0.0 0238368,0.00644986,0.00035135,-0.00071839,-0.00041905,-0.00007315,-0.0 0029973,0.00024682,0.00009428,-0.00084540,-0.00301661,-0.00017444,0.02 086202,-0.03589182,-0.00426188,0.00002818,0.00003468,-0.00006100,-0.10 514547,0.14044358,0.01697889,-0.01486236,-0.04495798,0.00650167,-0.001 70677,0.00459086,0.00117551,0.00027068,0.00549258,-0.00012015,-0.00016 915,0.00026774,0.00074917,-0.00015113,0.00516834,0.00106993,-0.0021142 0,0.00554860,0.00009069,0.00001073,0.00002835,-0.02572072,0.01858777,0 .02788329,-0.01397796,-0.03096246,0.00194958,-0.03826100,-0.02760941,- 0.00121788,-0.00040594,0.02517619,0.00165139,-0.00190830,0.00099956,0. 00106752,0.00020361,0.00012956,0.00000753,-0.00279935,-0.00069919,0.00 116780,-0.00002807,0.00023034,0.00004104,-0.00056130,-0.00069741,-0.00 013288,0.05975954,-0.01714742,-0.02022313,0.00175346,-0.02762798,-0.21 533153,-0.00088077,0.01147583,-0.03163104,-0.00296777,0.00145470,-0.00 123194,-0.00042246,0.00031491,0.00059402,0.00001526,-0.00116113,0.0002 2859,-0.00000503,-0.00001369,0.00016039,-0.00012041,-0.00037880,0.0007 1715,0.00011795,0.03286800,0.26785293,0.00215954,0.00358416,0.00533440 ,-0.00092560,-0.00096678,-0.04113544,0.00102439,-0.00446553,0.00563005 ,0.00105724,-0.00054654,0.00501604,0.00017344,0.00001738,0.00006153,0. 00106632,0.00013064,0.00532767,0.00035352,-0.00005027,0.00008273,-0.00 012333,0.00016596,-0.00128886,-0.00435187,0.00222296,0.02381920,0.0009 8555,0.00473584,0.00089118,-0.05144679,0.00240338,0.01160414,-0.219189 31,-0.06516004,0.02660232,-0.01366456,-0.02414338,0.00191247,-0.000508 78,-0.00091291,0.00179355,-0.00005824,-0.00273463,-0.00001947,-0.03649 695,-0.00251875,0.03447151,-0.00024962,-0.00055438,-0.00021374,-0.0010 2183,-0.00012329,-0.00010387,0.45223188,0.00128731,-0.00129944,-0.0003 2959,0.01159648,0.00820099,-0.00199242,-0.07285729,-0.08304084,0.01004 820,-0.03175905,-0.02377146,0.00544189,0.00102005,-0.00298737,-0.00005 923,-0.00070637,0.00087949,0.00009092,-0.00093381,-0.03103039,0.000482 00,0.00041378,0.00004185,-0.00001243,0.00025458,-0.00099330,-0.0000573 5,0.06614823,0.39783249,0.00023629,-0.00059632,0.00510037,0.00991943,- 0.00133142,0.00490577,0.02921285,0.01055864,-0.06428371,0.00245682,0.0 0437397,0.00532310,0.00035501,-0.00083975,0.00487377,0.00048795,0.0003 5581,0.00008799,0.03213158,0.00150876,-0.20315946,-0.00003965,0.000056 59,-0.00047555,0.00010422,0.00026985,-0.00196905,-0.04675278,0.0167536 0,0.35410395,0.00216936,0.00168737,-0.00017305,-0.00235282,-0.00080498 ,0.00125584,0.00567484,0.01827373,-0.00217054,-0.14623239,0.08212957,0 .01683970,-0.04654044,0.01310689,0.00743146,-0.00069352,-0.00465073,-0 .00029244,0.00096172,-0.00056589,0.00059968,-0.00037267,0.00028212,-0. 00000518,0.00025308,0.00011781,-0.00004104,-0.00728491,0.00118865,-0.0 0013149,0.43324291,-0.00047957,-0.00025085,0.00004836,-0.00073378,-0.0 0295029,-0.00029763,0.02281380,-0.03888245,-0.00275673,0.08795101,-0.1 3010773,-0.01243439,0.00520192,0.00587228,-0.00068302,-0.00139984,0.00 058084,0.00065894,-0.00026555,0.00030088,0.00018105,0.00006975,-0.0000 3748,-0.00000328,0.00044227,-0.00029271,-0.00005133,0.00325078,-0.0025 4219,0.00026932,-0.02124503,0.46303941,0.00076384,0.00035119,-0.000005 27,-0.00067774,-0.00022762,0.00525098,0.00368065,-0.00049780,0.0036776 5,0.02081151,-0.01374391,-0.06137675,0.00565087,-0.00251101,0.00486677 ,0.00137696,-0.00055631,0.00501584,0.00055096,0.00019645,0.00024634,-0 .00030516,0.00016326,-0.00081288,0.00007181,0.00016146,-0.00031155,-0. 00409395,0.00089215,-0.00327148,-0.00468495,0.00269087,0.40692057,-0.0 0200004,0.00136272,0.00108751,0.00018223,0.00001548,-0.00002637,-0.002 56579,-0.00027648,0.00116846,-0.01431113,-0.03097394,0.00236489,-0.038 97347,-0.02974022,-0.00103084,-0.00038600,0.02453988,0.00131451,0.0000 0957,0.00001163,-0.00001386,0.00014291,0.00036645,-0.00004767,-0.00001 976,-0.00003760,-0.00011258,-0.00022982,-0.00054934,-0.00015569,-0.001 63822,-0.00081217,-0.00022366,0.06039809,0.00158434,-0.00105625,-0.000 34934,0.00026829,0.00066389,-0.00002363,-0.00135767,-0.00039711,0.0000 9297,-0.01668268,-0.01860089,0.00176059,-0.02938770,-0.21399825,0.0012 8421,0.01020517,-0.03303674,-0.00221774,-0.00005726,-0.00001794,0.0000 5020,0.00004703,-0.00032500,-0.00000783,-0.00003353,-0.00023626,0.0000 1080,0.00047168,-0.00007842,0.00000957,-0.00078764,0.00033906,-0.00008 763,0.03482941,0.26623933,0.00124589,-0.00011915,0.00534138,-0.0003197 7,0.00006247,0.00012799,0.00116421,-0.00028490,0.00520636,0.00301552,0 .00401540,0.00547400,-0.00174214,0.00128770,-0.04167145,0.00128706,-0. 00443327,0.00552969,0.00006142,0.00004278,0.00003731,-0.00007125,-0.00 003381,-0.00036790,-0.00012508,0.00001857,-0.00082630,-0.00010241,0.00 003850,-0.00043911,0.00034890,0.00021013,-0.00133875,-0.00449943,-0.00 060683,0.02401128,-0.00953365,-0.01558586,0.00158400,0.00041575,-0.000 34900,0.00063471,-0.00000087,-0.00023837,0.00016454,-0.00125199,0.0020 4219,0.00094658,-0.03826394,0.00255184,0.00601229,-0.19351632,-0.06135 481,0.01921379,0.00000365,-0.00003643,0.00008617,0.00082085,-0.0000904 2,-0.00027557,-0.00002632,-0.00014172,-0.00003483,0.00053977,0.0002122 9,-0.00031351,-0.00040042,-0.00013950,-0.00005345,-0.00009235,0.000658 81,-0.00013675,0.24157766,-0.02988193,-0.02404245,0.00324351,-0.000060 71,-0.00315732,-0.00025161,-0.00000821,0.00003049,0.00004645,0.0013609 7,-0.00130228,-0.00030335,0.01685478,0.00496579,-0.00241937,-0.0612971 4,-0.05777614,0.00795182,-0.00000969,-0.00001754,0.00003311,-0.0003944 5,-0.00067797,0.00007267,-0.00045576,-0.00015749,0.00007174,0.00020432 ,0.00011103,-0.00005391,0.00018810,0.00013303,-0.00013064,0.00095985,0 .00025973,-0.00008577,0.07243980,0.08165444,0.00119778,0.00127139,0.00 536586,0.00067737,-0.00021962,0.00507835,0.00011345,0.00009487,0.00025 265,0.00099231,-0.00047357,0.00530920,0.00636712,-0.00034937,0.0044905 5,0.01914897,0.00792877,-0.04379657,0.00013866,0.00003168,-0.00000306, -0.00029661,0.00003149,-0.00113891,-0.00006238,0.00001800,-0.00027316, -0.00031765,-0.00002052,-0.00084955,0.00002729,0.00003351,-0.00032346, -0.00014362,-0.00004575,-0.00125662,-0.02786473,-0.00826074,0.02702036 ,0.00016314,0.00014563,-0.00003301,-0.00001631,0.00067565,0.00026715,- 0.00212295,0.00082000,0.00042345,0.00035919,0.02249317,-0.00475163,-0. 00146822,0.00159393,0.00000119,0.00004630,-0.00029542,0.00006990,-0.00 004920,-0.00004828,-0.00001608,0.00000488,-0.00001198,-0.00002563,-0.0 0011015,0.00002814,0.00001227,0.00071615,0.00032279,0.00042686,-0.0383 0782,-0.03142708,0.01097789,-0.00074645,-0.00001269,-0.00001279,0.0000 1589,0.00002007,-0.00000958,0.05911782,-0.00021820,0.00001347,0.000025 34,-0.00002422,-0.00030839,-0.00021281,0.00128953,-0.00055836,0.000075 30,0.00995138,-0.02924978,0.00587657,0.00084235,-0.00048990,0.00000977 ,-0.00024302,0.00002053,-0.00015486,-0.00000344,-0.00009318,0.00007183 ,0.00008635,-0.00006920,0.00002007,0.00003718,-0.00005546,0.00000622,0 .00011340,0.00058751,-0.00007503,-0.03091209,-0.18249021,0.04995214,0. 00040536,0.00038265,0.00004518,0.00003936,0.00007637,0.00000828,0.0431 9517,0.23740761,0.00000971,0.00004068,0.00000659,0.00001408,-0.0000215 9,-0.00009443,0.00041340,-0.00008688,0.00037052,-0.00013427,-0.0001584 7,0.00402321,-0.00032888,-0.00014037,0.00008352,0.00005163,0.00000843, -0.00009054,-0.00002801,-0.00007108,-0.00002358,0.00000727,-0.00000278 ,0.00001365,-0.00000942,-0.00002279,0.00000440,0.00075411,0.00039968,0 .00047015,0.01250845,0.05515274,-0.05125512,0.00002110,-0.00006834,0.0 0026474,-0.00000035,-0.00001490,0.00003283,-0.00808326,-0.05456405,0.0 5513511,-0.00172982,-0.00109200,0.00011268,0.00283247,0.00012241,-0.00 011636,-0.00564188,-0.00230839,0.00202204,-0.05218469,0.00780566,-0.02 374821,0.00004050,0.00219067,-0.00098998,-0.00113542,0.00185280,0.0014 4010,-0.00093825,0.00013799,-0.00070650,0.00042352,-0.00030438,-0.0001 6237,-0.00023695,-0.00032052,0.00000930,0.01433597,0.00622970,0.002399 98,-0.12275373,-0.03456736,-0.10054006,0.00027492,0.00055973,-0.000229 79,0.00012578,0.00021842,0.00003857,-0.01573789,-0.01972343,-0.0099112 9,0.25064012,-0.00141850,-0.00133696,0.00010237,0.00288599,0.00014106, -0.00115675,-0.00608567,-0.00391593,0.00260626,0.00355811,0.00928570,0 .00681158,0.00287100,0.00006104,-0.00145443,-0.00043627,0.00227941,-0. 00007213,-0.00028570,-0.00001688,-0.00158202,0.00010474,-0.00002696,0. 00008309,-0.00021250,0.00006435,0.00004145,0.00570285,-0.02000100,0.00 734993,-0.02216692,-0.05108021,-0.02186237,0.00026605,-0.00023915,-0.0 0000039,-0.00014504,-0.00004527,0.00013290,-0.02735715,-0.02117635,-0. 01765102,0.10596577,0.20602587,-0.00059941,-0.00040005,0.00004181,0.00 101680,0.00024693,-0.00004600,-0.00186268,-0.00176148,0.00105604,-0.02 300805,0.00647294,-0.00199231,0.00079838,0.00094788,-0.00058767,-0.000 54691,0.00063446,0.00036210,-0.00010614,-0.00084508,-0.00016575,0.0001 6659,-0.00012708,-0.00007294,-0.00011155,-0.00015269,-0.00012572,0.007 92893,0.01203947,0.00745363,-0.08928620,-0.02469703,-0.13588333,0.0001 0012,0.00018689,-0.00020296,0.00007247,0.00010923,-0.00003463,-0.00325 918,-0.00716300,0.00418235,0.13586842,0.00491254,0.20091493,0.00015737 ,-0.00019353,0.00030711,0.00031547,-0.00130947,-0.00067716,-0.03083821 ,0.00612754,-0.00651253,0.00002609,-0.00043817,0.00067980,-0.00006406, 0.00041117,0.00013575,0.00104412,0.00011782,-0.00020473,-0.00205096,0. 00821085,-0.01510059,-0.00048658,0.00045044,0.00011243,0.00005636,0.00 073155,-0.00012323,-0.07486220,0.01446214,-0.04199163,-0.01923120,-0.0 2693492,-0.00548417,0.00000259,-0.00062539,-0.00008672,-0.00070886,-0. 00029823,0.00006249,-0.00184056,-0.00183377,-0.00225788,-0.05219188,-0 .04934740,-0.00944983,0.41223645,0.00164324,0.00167168,-0.00007265,-0. 00479555,-0.00081169,0.00162568,0.01264602,0.00742372,-0.00373185,0.00 448112,-0.00186713,0.00103612,-0.00123338,-0.00107903,0.00119884,0.000 47121,-0.00244226,-0.00025970,0.00763982,-0.00172853,0.01293350,-0.000 22606,0.00003741,-0.00006747,0.00052459,0.00006250,-0.00002183,0.01512 296,-0.04490892,0.01850567,-0.03656066,-0.03014540,-0.01682269,-0.0002 8172,0.00017915,-0.00007438,0.00023649,0.00003841,-0.00016124,-0.00265 772,-0.00110347,-0.00185367,-0.05063547,-0.11164134,0.00862363,0.01878 867,0.22661454,-0.00005789,-0.00035761,0.00003692,0.00072072,0.0005861 1,-0.00052304,-0.00502468,0.00092082,0.00157305,-0.00108554,-0.0008554 4,-0.00056540,0.00030505,0.00049991,-0.00035302,-0.00040225,0.00029278 ,0.00002755,-0.02105798,0.01847268,-0.01835631,0.00015643,-0.00006137, 0.00006293,-0.00001103,-0.00023352,0.00029216,-0.03606569,0.01007265,- 0.07581218,-0.00149952,-0.01791723,0.00997128,0.00019509,0.00008446,0. 00013788,0.00016936,0.00007508,0.00008718,-0.00422852,-0.00074651,-0.0 0349415,-0.00658647,0.01909040,-0.04429899,-0.11819246,-0.00503157,0.3 6298713,-0.00025334,0.00012789,0.00020635,-0.00120386,-0.00003284,0.00 031945,0.00091320,0.00297230,-0.00211693,-0.00052889,-0.00042123,-0.00 002174,0.00014713,-0.00002560,0.00005579,-0.00057272,0.00000763,0.0001 1745,0.00074107,-0.00155371,0.00210404,0.00019334,-0.00024113,-0.00007 212,0.00003149,-0.00043026,-0.00013880,-0.02920048,0.01416372,0.014614 18,0.00059444,-0.00164342,0.00349418,0.00005911,0.00026415,-0.00003264 ,0.00035820,0.00015178,-0.00008438,-0.00052500,0.00046309,-0.00065611, -0.01169708,-0.00886513,0.00962478,-0.23327556,0.01682282,0.19501920,0 .27565108,-0.00006544,-0.00016845,-0.00002584,0.00063649,0.00029026,-0 .00009542,0.00017382,-0.00110197,0.00063274,-0.00040191,0.00022081,0.0 0015014,0.00010233,0.00019626,-0.00013893,-0.00003113,0.00022009,-0.00 000351,-0.00125301,-0.00033651,-0.00026650,0.00000981,0.00001258,0.000 00479,-0.00008342,-0.00003440,0.00002100,0.01469182,-0.00005285,-0.005 07800,0.00138237,0.00213089,0.00095711,0.00003348,-0.00009438,-0.00000 005,-0.00005034,-0.00001873,0.00002387,0.00078512,0.00009788,0.0004880 6,-0.01396153,-0.00891918,0.01299647,0.01959856,-0.01659045,-0.0230329 6,-0.02185583,0.02416678,-0.00000617,-0.00010863,-0.00007187,0.0007776 2,-0.00032317,-0.00017805,-0.00324159,-0.00136063,0.00077124,0.0005221 9,0.00070911,0.00055585,-0.00001376,-0.00010339,0.00007735,0.00047009, 0.00012081,-0.00006086,0.00299765,-0.00134141,-0.00278399,-0.00016565, 0.00016707,0.00001894,-0.00003728,0.00034592,-0.00005468,0.00598539,-0 .00162564,0.01589547,-0.00170982,0.00255079,-0.00422815,-0.00007413,-0 .00020036,-0.00006012,-0.00029658,-0.00012415,0.00000586,0.00123305,-0 .00018434,0.00106600,0.01219653,0.00904663,0.00616775,0.20147709,-0.02 286733,-0.23843544,-0.22094200,0.01309309,0.22319794,0.00018296,0.0000 4405,0.00009740,-0.00242626,-0.00078046,0.00014924,-0.01069687,-0.0288 0679,-0.00566770,-0.00243106,-0.00089400,0.00061488,-0.00008350,-0.000 47285,0.00028024,0.00007217,-0.00000845,-0.00001369,0.00421940,0.00226 476,0.00244996,-0.00000347,0.00004147,-0.00000369,-0.00095425,0.000388 61,0.00006169,-0.03512300,-0.01051171,-0.00326861,-0.00015718,-0.00045 743,0.00019712,-0.00009719,-0.00006512,-0.00000163,-0.00004786,-0.0000 0746,-0.00002120,-0.00014348,-0.00003575,-0.00013913,-0.00138366,0.001 48250,-0.00212755,0.00029425,0.01706838,0.00069468,-0.00180267,-0.0005 2335,0.00004792,0.05057434,0.00010065,-0.00025955,0.00015496,-0.000242 05,-0.00007162,-0.00006548,-0.01815903,-0.01878797,-0.00272289,-0.0006 2255,0.00005724,-0.00006988,0.00000718,-0.00017013,0.00007270,0.000159 84,0.00004681,-0.00001429,0.00021307,-0.00409772,-0.00967006,-0.000011 47,0.00009344,-0.00000806,0.00007867,0.00050035,-0.00006893,-0.0167900 0,-0.19744012,-0.05232109,0.00004268,0.00024111,-0.00027966,-0.0000235 3,-0.00002389,-0.00000684,-0.00008878,-0.00003568,-0.00001503,0.000068 63,-0.00004477,0.00011893,0.00121539,0.00010056,0.00106553,0.01354896, -0.02297086,0.00127798,-0.00080011,-0.00027047,0.00213494,0.02129615,0 .24316558,0.00009905,-0.00000521,-0.00008959,-0.00014235,0.00033631,-0 .00011651,0.00072286,0.00208430,0.00474996,0.00078043,-0.00022067,0.00 023153,0.00004021,0.00018384,-0.00001956,-0.00010342,-0.00006923,-0.00 000598,0.00068542,-0.02011615,-0.01346632,0.00001615,-0.00000090,0.000 04362,0.00002310,-0.00008221,0.00038637,-0.00476982,-0.05205870,-0.047 12811,-0.00049145,-0.00034031,0.00006385,0.00002692,0.00002167,0.00000 239,0.00004876,0.00001646,0.00001558,-0.00008278,-0.00001463,-0.000055 17,-0.00029924,0.00183557,-0.00167558,-0.00116895,0.00737629,0.0061379 7,-0.00202396,0.00056918,-0.00057337,0.00663763,0.06048204,0.05140409, -0.00024535,-0.00020645,0.00001904,0.00022617,-0.00010647,-0.00067185, -0.00074309,0.00003296,0.00042291,-0.01759409,0.01054379,0.02137652,-0 .00039776,0.00068481,0.00003263,-0.00029522,0.00026354,-0.00057162,-0. 00000865,0.00000407,-0.00007105,0.00003856,-0.00002191,0.00010138,0.00 000689,0.00000290,0.00003732,0.00052900,0.00001604,0.00031045,-0.05693 199,0.00037636,0.06848577,-0.00000922,0.00012139,0.00023726,-0.0000149 9,0.00001573,0.00003607,0.00064492,-0.00342940,0.00776906,-0.00304287, -0.00652000,-0.02521941,0.00141351,0.00094867,-0.00304732,0.00037225,0 .00081289,0.00077706,0.00000762,0.00000661,0.00000135,0.07604398,-0.00 006271,0.00003555,0.00001784,-0.00007070,-0.00012313,0.00038039,0.0009 6473,-0.00055502,-0.00029024,0.01466464,-0.00245955,-0.01545406,0.0006 4272,-0.00104080,-0.00011228,0.00035038,0.00011612,0.00040758,0.000017 22,-0.00037413,0.00001796,0.00001257,-0.00001889,-0.00006502,0.0000126 5,0.00000725,-0.00004387,0.00009017,0.00049215,0.00028396,-0.00070488, -0.03385784,0.00135732,-0.00009504,0.00004050,-0.00007539,0.00003939,- 0.00003808,-0.00002902,-0.00833805,-0.00294712,0.01844759,-0.00338669, 0.00043866,-0.01309184,-0.00146382,-0.00073556,-0.00313717,0.00089442, 0.00025110,0.00007184,-0.00002214,-0.00003242,0.00000203,-0.00354521,0 .04080219,-0.00032919,-0.00006087,0.00002912,0.00035785,-0.00001428,-0 .00012737,-0.00062044,0.00006373,0.00032190,0.01322114,-0.00677384,-0. 00620461,0.00004360,-0.00024646,-0.00029418,0.00000569,0.00021981,0.00 002973,-0.00009217,0.00009808,0.00020078,0.00008880,-0.00007110,-0.000 00422,-0.00002459,-0.00003571,0.00003014,0.00049346,-0.00010223,-0.000 82973,0.06147485,-0.00261398,-0.17720860,0.00004906,0.00010608,0.00002 922,0.00004307,0.00002433,0.00001812,0.00709068,0.00702453,-0.01064028 ,-0.01079690,-0.00823384,-0.03509348,-0.00152016,-0.00033727,0.0005237 1,0.00052901,-0.00029477,-0.00130666,0.00001235,-0.00006483,0.00009470 ,-0.07002587,0.01131248,0.23043186||0.00000741,0.00002102,0.00000195,- 0.00002350,0.00000874,-0.00000022,0.00001694,-0.00000283,-0.00000038,0 .00001866,0.00000539,-0.00000480,-0.00002401,-0.00000649,0.00000036,-0 .00000381,-0.00002145,-0.00000109,0.00000545,0.00000003,0.00000058,-0. 00000354,-0.00000095,-0.00000184,0.00000322,0.00000202,0.00000337,-0.0 0001277,0.00000887,-0.00000292,-0.00000581,-0.00000088,0.00001512,0.00 000179,-0.00000328,0.00000207,-0.00000217,0.00000249,0.00000071,0.0000 0212,-0.00000134,0.,0.00000813,-0.00000299,-0.00000492,0.00001592,-0.0 0000830,-0.00000977,-0.00001169,-0.00000009,0.00001268,0.00000285,0.00 000148,-0.00000210,0.00000479,-0.00000143,-0.00000878|||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:43:30 2018.