Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15720. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------- EXO product_01_pm6_opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80124 0.99379 0. C -0.73779 1.87789 0.19539 C 0.55551 1.38564 0.40773 C 0.78782 -0.00427 0.42179 C -0.28542 -0.88565 0.21333 C -1.57259 -0.38677 0.00536 H 2.1359 2.31028 1.59363 H -2.80654 1.37877 -0.16126 H -0.91571 2.95258 0.17878 C 1.7258 2.3146 0.56571 C 2.15416 -0.52049 0.67598 H -0.11619 -1.96069 0.21908 H -2.40184 -1.07514 -0.15303 H 2.25982 -1.59247 0.42765 O 2.74764 1.93496 -0.36384 H 1.50168 3.35958 0.27073 H 2.39799 -0.45769 1.75883 S 3.43169 0.40048 -0.28098 O 4.58539 0.42052 0.61925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.4093 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4043 estimate D2E/DX2 ! ! R9 R(4,11) 1.4826 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1067 estimate D2E/DX2 ! ! R14 R(10,15) 1.4326 estimate D2E/DX2 ! ! R15 R(10,16) 1.1087 estimate D2E/DX2 ! ! R16 R(11,14) 1.1054 estimate D2E/DX2 ! ! R17 R(11,17) 1.1117 estimate D2E/DX2 ! ! R18 R(11,18) 1.8428 estimate D2E/DX2 ! ! R19 R(15,18) 1.6821 estimate D2E/DX2 ! ! R20 R(18,19) 1.4635 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9696 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0037 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.026 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.134 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8644 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0013 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0379 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.2037 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7078 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4414 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8048 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7473 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1638 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0227 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8126 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2498 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9002 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.85 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.574 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.8747 estimate D2E/DX2 ! ! A21 A(3,10,16) 113.4109 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7131 estimate D2E/DX2 ! ! A23 A(7,10,16) 109.008 estimate D2E/DX2 ! ! A24 A(15,10,16) 102.7861 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.7827 estimate D2E/DX2 ! ! A26 A(4,11,17) 110.4544 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0771 estimate D2E/DX2 ! ! A28 A(14,11,17) 104.6327 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.5607 estimate D2E/DX2 ! ! A30 A(17,11,18) 108.9967 estimate D2E/DX2 ! ! A31 A(10,15,18) 119.9898 estimate D2E/DX2 ! ! A32 A(11,18,15) 101.5115 estimate D2E/DX2 ! ! A33 A(11,18,19) 103.5276 estimate D2E/DX2 ! ! A34 A(15,18,19) 109.7789 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5274 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2554 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.7749 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4423 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.379 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6373 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9233 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0603 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1429 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.5241 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.6396 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2584 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.3876 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.6925 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.0586 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 3.8613 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 111.2053 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -126.9117 estimate D2E/DX2 ! ! D19 D(2,3,10,16) -13.1526 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -71.3795 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 50.5035 estimate D2E/DX2 ! ! D22 D(4,3,10,16) 164.2626 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.5364 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8048 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.5348 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.124 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -166.3617 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 76.953 estimate D2E/DX2 ! ! D29 D(3,4,11,18) -44.795 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 14.5704 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -102.1148 estimate D2E/DX2 ! ! D32 D(5,4,11,18) 136.1372 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1556 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.828 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.8152 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1684 estimate D2E/DX2 ! ! D37 D(3,10,15,18) -60.4813 estimate D2E/DX2 ! ! D38 D(7,10,15,18) 63.1225 estimate D2E/DX2 ! ! D39 D(16,10,15,18) 178.9771 estimate D2E/DX2 ! ! D40 D(4,11,18,15) 31.3003 estimate D2E/DX2 ! ! D41 D(4,11,18,19) 145.1407 estimate D2E/DX2 ! ! D42 D(14,11,18,15) 155.8178 estimate D2E/DX2 ! ! D43 D(14,11,18,19) -90.3418 estimate D2E/DX2 ! ! D44 D(17,11,18,15) -91.2788 estimate D2E/DX2 ! ! D45 D(17,11,18,19) 22.5615 estimate D2E/DX2 ! ! D46 D(10,15,18,11) 19.7573 estimate D2E/DX2 ! ! D47 D(10,15,18,19) -89.3246 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 -1.801242 0.993789 0.000000 2 6 0 -0.737792 1.877892 0.195387 3 6 0 0.555509 1.385638 0.407726 4 6 0 0.787819 -0.004273 0.421791 5 6 0 -0.285425 -0.885647 0.213326 6 6 0 -1.572590 -0.386768 0.005360 7 1 0 2.135899 2.310284 1.593627 8 1 0 -2.806545 1.378766 -0.161260 9 1 0 -0.915709 2.952582 0.178781 10 6 0 1.725795 2.314601 0.565710 11 6 0 2.154157 -0.520489 0.675979 12 1 0 -0.116192 -1.960685 0.219082 13 1 0 -2.401843 -1.075140 -0.153033 14 1 0 2.259823 -1.592465 0.427655 15 8 0 2.747638 1.934964 -0.363840 16 1 0 1.501685 3.359575 0.270727 17 1 0 2.397991 -0.457686 1.758825 18 16 0 3.431686 0.400478 -0.280978 19 8 0 4.585388 0.420517 0.619250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396689 0.000000 3 C 2.423647 1.400011 0.000000 4 C 2.806647 2.433370 1.409261 0.000000 5 C 2.423941 2.800376 2.429753 1.404325 0.000000 6 C 1.399374 2.421091 2.798594 2.427189 1.396039 7 H 4.446784 3.224924 2.181505 2.923644 4.240521 8 H 1.088506 2.157791 3.409868 3.895150 3.409388 9 H 2.157082 1.089444 2.161530 3.421118 3.889788 10 C 3.808486 2.529252 1.502498 2.505531 3.796152 11 C 4.288959 3.787687 2.502190 1.482556 2.509771 12 H 3.408271 3.888653 3.418282 2.164689 1.088292 13 H 2.159771 3.407472 3.887906 3.413374 2.156235 14 H 4.833617 4.591625 3.431353 2.165453 2.650248 15 O 4.659453 3.530470 2.387992 2.866836 4.181918 16 H 4.071801 2.686320 2.193273 3.442078 4.606405 17 H 4.778473 4.210985 2.935651 2.141471 3.126090 18 S 5.273946 4.449070 3.117250 2.765456 3.964262 19 O 6.442139 5.535327 4.149232 3.826352 5.059215 6 7 8 9 10 6 C 0.000000 7 H 4.852790 0.000000 8 H 2.160444 5.326829 0.000000 9 H 3.407760 3.424419 2.483503 0.000000 10 C 4.300085 1.106714 4.684696 2.744864 0.000000 11 C 3.788965 2.975851 5.377426 4.661921 2.869388 12 H 2.154992 5.020206 4.305183 4.978057 4.668098 13 H 1.089314 5.924780 2.487069 4.305954 5.389280 14 H 4.039732 4.075083 5.902806 5.550080 3.945809 15 O 4.918447 2.084890 5.585638 3.840585 1.432603 16 H 4.853522 1.803692 4.761413 2.453138 1.108698 17 H 4.341104 2.785254 5.843498 5.010695 3.092077 18 S 5.073907 2.973309 6.315609 5.062061 2.700151 19 O 6.240935 3.243551 7.494538 6.071855 3.430407 11 12 13 14 15 11 C 0.000000 12 H 2.727161 0.000000 13 H 4.663908 2.479286 0.000000 14 H 1.105424 2.413408 4.726093 0.000000 15 O 2.731793 4.870052 5.968444 3.647901 0.000000 16 H 3.955357 5.561058 5.923158 5.012196 1.996145 17 H 1.111735 3.309219 5.203350 1.754659 3.217566 18 S 1.842832 4.290990 6.018628 2.418108 1.682092 19 O 2.607603 5.285368 7.187128 3.081729 2.576303 16 17 18 19 16 H 0.000000 17 H 4.193958 0.000000 18 S 3.575688 2.442493 0.000000 19 O 4.274197 2.618125 1.463502 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 -3.160366 0.435602 -0.149290 2 6 0 -2.066798 1.277019 0.067202 3 6 0 -0.788895 0.735530 0.251001 4 6 0 -0.602572 -0.660894 0.214933 5 6 0 -1.705937 -1.498808 -0.014448 6 6 0 -2.977456 -0.951055 -0.193701 7 1 0 0.830234 1.565965 1.454231 8 1 0 -4.153593 0.858716 -0.288286 9 1 0 -2.209203 2.356889 0.089348 10 6 0 0.412644 1.619557 0.430726 11 6 0 0.747855 -1.230171 0.439083 12 1 0 -1.572306 -2.578363 -0.047372 13 1 0 -3.830205 -1.605933 -0.368512 14 1 0 0.816112 -2.295726 0.152906 15 8 0 1.414232 1.239265 -0.520353 16 1 0 0.220959 2.680965 0.174050 17 1 0 1.001910 -1.213185 1.521267 18 16 0 2.047779 -0.318776 -0.496643 19 8 0 3.208367 -0.367965 0.393556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4164335 0.6910890 0.5688209 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.972225847166 0.823168766897 -0.282116788993 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 -3.905682893910 2.413216455177 0.126992675833 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 -1.490795443257 1.389950688998 0.474323200878 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 -1.138696508142 -1.248908583866 0.406164798161 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 -3.223753619749 -2.832337257451 -0.027301855858 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 -5.626575857780 -1.797234160426 -0.366042657337 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 1.568915700880 2.959244438773 2.748097570267 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 -7.849153587036 1.622737960955 -0.544782276111 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 -4.174788001847 4.453874952388 0.168842976821 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 0.779783914798 3.060519716173 0.813953441629 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 1.413240245876 -2.324686873541 0.829747385829 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 -2.971227552085 -4.872400648080 -0.089520314364 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 -7.238038259572 -3.034773638805 -0.696386390807 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 1.542228701167 -4.338292490252 0.288949790586 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 2.672510658276 2.341871547354 -0.983325488573 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 H16 Shell 16 S 6 bf 43 - 43 0.417552612631 5.066290018830 0.328907267273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.893336089183 -2.292586711064 2.874778478322 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 S18 Shell 18 SPD 6 bf 45 - 53 3.869740710967 -0.602398764109 -0.938519586011 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 O19 Shell 19 SP 6 bf 54 - 57 6.062934213872 -0.695352318451 0.743713622740 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 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 341.0681964395 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) = -0.788315685665E-01 A.U. after 21 cycles NFock= 20 Conv=0.81D-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 -- -1.15968 -1.11252 -1.07166 -1.00417 -0.98262 Alpha occ. eigenvalues -- -0.91678 -0.87099 -0.80668 -0.78774 -0.71694 Alpha occ. eigenvalues -- -0.65357 -0.62161 -0.61085 -0.58668 -0.56314 Alpha occ. eigenvalues -- -0.54459 -0.53557 -0.52733 -0.51858 -0.49439 Alpha occ. eigenvalues -- -0.47669 -0.46795 -0.45661 -0.44897 -0.40697 Alpha occ. eigenvalues -- -0.39924 -0.36643 -0.35922 -0.32587 Alpha virt. eigenvalues -- -0.00537 -0.00237 0.01028 0.03087 0.04482 Alpha virt. eigenvalues -- 0.08323 0.11296 0.12328 0.13320 0.15691 Alpha virt. eigenvalues -- 0.16397 0.16863 0.17341 0.17560 0.18317 Alpha virt. eigenvalues -- 0.19021 0.19514 0.19899 0.20421 0.20783 Alpha virt. eigenvalues -- 0.21005 0.21374 0.21493 0.21771 0.22133 Alpha virt. eigenvalues -- 0.23014 0.23432 0.26643 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15968 -1.11252 -1.07166 -1.00417 -0.98262 1 1 C 1S 0.02907 0.30070 -0.21467 -0.33296 0.10803 2 1PX 0.01761 0.11301 -0.04794 -0.04878 -0.05336 3 1PY -0.00500 -0.04275 0.04347 -0.01809 -0.15400 4 1PZ 0.00229 0.01572 -0.00618 -0.00806 -0.01723 5 2 C 1S 0.04838 0.32855 -0.12015 -0.29809 -0.26371 6 1PX 0.02324 0.03732 0.06256 0.06739 -0.14673 7 1PY -0.01925 -0.11762 0.06722 0.03256 -0.03017 8 1PZ 0.00139 -0.00022 0.00895 0.01420 -0.02835 9 3 C 1S 0.13848 0.38692 0.06195 -0.00663 -0.39663 10 1PX 0.04549 -0.06013 0.15265 0.11124 -0.00270 11 1PY -0.02811 -0.06374 0.06643 -0.16741 -0.10375 12 1PZ -0.00241 -0.01748 0.00645 0.01848 -0.01819 13 4 C 1S 0.16225 0.36647 -0.05391 0.40501 -0.03570 14 1PX 0.04837 -0.09352 0.09613 0.10407 -0.07439 15 1PY 0.02257 0.06075 0.05186 -0.10618 -0.16924 16 1PZ 0.00171 -0.01263 0.01120 0.01639 -0.02850 17 5 C 1S 0.06108 0.31911 -0.19078 0.18486 0.29902 18 1PX 0.02554 -0.00042 0.04252 0.16764 -0.10174 19 1PY 0.02504 0.12424 -0.05166 -0.00226 0.00465 20 1PZ 0.00452 0.00671 0.00265 0.02876 -0.01788 21 6 C 1S 0.03110 0.30126 -0.23104 -0.15403 0.35712 22 1PX 0.01774 0.09646 -0.04795 0.06045 0.04656 23 1PY 0.00780 0.06938 -0.04273 -0.11325 -0.02846 24 1PZ 0.00316 0.01952 -0.01045 0.00424 0.00587 25 7 H 1S 0.06884 0.06601 0.13118 -0.02696 -0.11000 26 8 H 1S 0.00596 0.08433 -0.06951 -0.13338 0.04444 27 9 H 1S 0.01421 0.09801 -0.02520 -0.12492 -0.12759 28 10 C 1S 0.15718 0.18795 0.35683 -0.10049 -0.26041 29 1PX 0.04274 -0.04639 0.10997 -0.03489 0.18859 30 1PY -0.07015 -0.05168 -0.06252 -0.03301 0.00359 31 1PZ -0.03850 -0.02831 -0.10809 0.04685 -0.06741 32 11 C 1S 0.23527 0.08925 0.00015 0.43872 -0.02139 33 1PX 0.04779 -0.10050 -0.01250 -0.11226 0.00007 34 1PY 0.07098 0.02500 0.03182 0.01349 -0.02600 35 1PZ -0.03223 -0.00380 -0.00060 -0.01445 -0.01587 36 12 H 1S 0.02083 0.09243 -0.06122 0.09833 0.12816 37 13 H 1S 0.00663 0.08491 -0.07572 -0.05982 0.15271 38 14 H 1S 0.08083 0.03120 -0.01665 0.19284 0.00606 39 15 O 1S 0.31600 0.08782 0.58952 -0.23184 0.42075 40 1PX -0.00172 -0.07697 -0.14027 0.01584 0.07315 41 1PY -0.12403 0.02142 -0.01219 -0.02542 -0.08709 42 1PZ 0.08598 0.03695 0.13967 -0.03907 -0.01496 43 16 H 1S 0.04215 0.07038 0.12973 -0.06374 -0.12468 44 17 H 1S 0.09914 0.02990 -0.00184 0.17444 -0.01923 45 18 S 1S 0.57452 -0.15510 -0.07779 0.02139 0.06537 46 1PX 0.07561 -0.12785 -0.19075 -0.13892 -0.07472 47 1PY 0.05814 0.00990 0.12927 -0.10051 0.12345 48 1PZ 0.22997 -0.07203 -0.07563 0.00610 -0.04384 49 1D 0 -0.01150 -0.00152 -0.01097 -0.00109 -0.01351 50 1D+1 0.04434 -0.02884 -0.03550 -0.02795 -0.00948 51 1D-1 -0.00815 0.00350 0.00653 -0.00730 -0.00051 52 1D+2 0.02918 -0.01445 -0.02942 -0.00183 -0.02562 53 1D-2 -0.01027 0.00163 -0.01238 0.01714 -0.01366 54 19 O 1S 0.47371 -0.25499 -0.32644 -0.17923 -0.13661 55 1PX -0.23283 0.09262 0.09322 0.02317 0.01889 56 1PY 0.01754 -0.00300 0.01541 -0.02202 0.02052 57 1PZ -0.14485 0.07268 0.08115 0.04142 0.01458 6 7 8 9 10 O O O O O Eigenvalues -- -0.91678 -0.87099 -0.80668 -0.78774 -0.71694 1 1 C 1S -0.28172 0.25298 -0.13635 -0.21518 0.20197 2 1PX -0.03469 -0.12495 -0.02746 0.12344 -0.07256 3 1PY -0.14719 -0.12699 -0.21118 0.13463 0.16082 4 1PZ -0.01289 -0.02648 -0.01459 0.02649 -0.00126 5 2 C 1S -0.28196 -0.14774 -0.16050 0.29529 -0.08832 6 1PX 0.13779 -0.12751 0.20025 0.07646 -0.25613 7 1PY 0.02549 0.02382 -0.04889 0.17452 -0.01295 8 1PZ 0.02341 -0.01819 0.03344 0.02065 -0.03406 9 3 C 1S 0.06173 -0.17410 0.25721 -0.08771 -0.17699 10 1PX 0.13258 0.18310 0.07270 -0.15239 0.13986 11 1PY 0.02640 0.13238 -0.01195 0.31352 -0.07083 12 1PZ 0.02416 0.04303 0.02173 -0.00965 0.04359 13 4 C 1S 0.03622 -0.19451 -0.09565 -0.27855 0.12536 14 1PX -0.16242 0.19872 0.00271 -0.06686 -0.12704 15 1PY -0.00953 -0.06985 0.26527 -0.20901 -0.11551 16 1PZ -0.02040 0.03766 -0.00839 -0.03365 -0.05161 17 5 C 1S 0.32123 -0.13050 -0.10819 0.29522 0.15550 18 1PX -0.07367 -0.14222 -0.21213 -0.10516 0.21859 19 1PY -0.00105 -0.05811 0.04950 -0.18000 0.00913 20 1PZ -0.01042 -0.02462 -0.03849 -0.03034 0.02902 21 6 C 1S 0.17312 0.28179 0.23926 -0.00717 -0.21953 22 1PX 0.10744 -0.14794 -0.04969 0.15894 0.08225 23 1PY -0.16584 0.07270 -0.05521 -0.24049 0.11965 24 1PZ 0.00928 -0.01979 -0.01258 0.01203 0.01787 25 7 H 1S 0.13867 0.17883 0.00752 0.03631 0.21402 26 8 H 1S -0.13995 0.15287 -0.09339 -0.13375 0.17230 27 9 H 1S -0.12202 -0.04114 -0.11667 0.23050 -0.02767 28 10 C 1S 0.31705 0.32875 -0.01666 0.07263 0.21359 29 1PX -0.00119 0.02267 -0.18258 -0.05250 0.05657 30 1PY 0.04002 0.06766 -0.11817 0.11062 0.06448 31 1PZ 0.00576 0.05915 0.09728 0.03175 0.18994 32 11 C 1S -0.28636 0.31203 -0.14626 0.07612 -0.24523 33 1PX -0.05518 0.08777 0.13939 0.16122 -0.04905 34 1PY -0.01430 -0.03992 0.14375 -0.10335 0.12404 35 1PZ 0.02121 0.02652 -0.06608 -0.03039 -0.12684 36 12 H 1S 0.14040 -0.03278 -0.09346 0.23290 0.07980 37 13 H 1S 0.08544 0.16994 0.15013 0.00803 -0.18700 38 14 H 1S -0.12265 0.16029 -0.13267 0.10620 -0.16682 39 15 O 1S -0.08415 -0.24358 -0.18588 -0.04727 -0.21290 40 1PX -0.12533 -0.14136 0.11528 0.04412 0.06280 41 1PY 0.17170 0.11847 -0.27757 -0.04930 -0.13092 42 1PZ 0.09504 0.11725 -0.07156 -0.01472 0.09904 43 16 H 1S 0.15514 0.16802 -0.06506 0.10049 0.10447 44 17 H 1S -0.11978 0.16422 -0.08337 0.03751 -0.18955 45 18 S 1S -0.20795 0.00419 0.34527 0.20916 0.26518 46 1PX 0.19779 -0.07247 -0.12364 -0.07009 -0.00336 47 1PY -0.02400 -0.17496 0.07777 -0.03405 0.07727 48 1PZ 0.02142 0.07079 -0.03478 -0.00125 -0.03222 49 1D 0 0.01460 0.01187 -0.01234 -0.00247 -0.00544 50 1D+1 0.03388 -0.02085 -0.01729 -0.01356 0.00241 51 1D-1 0.01202 -0.00417 -0.00355 -0.00724 0.01463 52 1D+2 0.02819 0.01456 -0.02179 -0.01469 -0.00320 53 1D-2 -0.00195 0.02523 -0.01178 0.00640 -0.00850 54 19 O 1S 0.31534 -0.07267 -0.32271 -0.22026 -0.23250 55 1PX 0.00574 -0.01666 -0.07934 -0.06377 -0.10224 56 1PY 0.00079 -0.04317 0.02541 -0.01134 0.04708 57 1PZ -0.02645 0.02772 -0.04475 -0.02740 -0.09617 11 12 13 14 15 O O O O O Eigenvalues -- -0.65357 -0.62161 -0.61085 -0.58668 -0.56314 1 1 C 1S -0.03883 -0.03667 0.03974 -0.18121 0.02752 2 1PX 0.26535 0.16000 -0.17307 0.05086 -0.25247 3 1PY -0.10486 -0.13406 -0.24100 -0.03092 0.11626 4 1PZ 0.02917 0.05991 -0.05373 0.00496 0.02086 5 2 C 1S -0.03851 0.00621 -0.09246 0.15771 -0.03710 6 1PX 0.02343 0.04502 0.27076 -0.03314 0.08988 7 1PY -0.26012 -0.11288 -0.00652 0.28826 -0.04948 8 1PZ -0.02810 0.08403 0.01868 0.00775 0.08708 9 3 C 1S -0.06802 -0.06488 0.06077 -0.17982 0.13537 10 1PX -0.18163 -0.15088 -0.11012 -0.11701 -0.11926 11 1PY -0.12218 0.02756 0.21230 -0.14958 -0.12971 12 1PZ -0.08433 0.16431 -0.06055 -0.02110 0.10302 13 4 C 1S -0.06674 -0.03182 0.05314 0.23996 0.00129 14 1PX -0.20222 -0.05739 -0.09463 0.11337 -0.14670 15 1PY 0.07317 -0.07819 -0.22202 -0.03950 0.14717 16 1PZ -0.07011 0.14752 -0.08765 0.00693 0.17893 17 5 C 1S -0.03447 -0.06005 -0.04213 -0.15616 0.03856 18 1PX -0.04305 -0.02002 0.28457 0.01443 0.05037 19 1PY 0.25734 0.14874 0.06278 0.21087 -0.18565 20 1PZ -0.00965 0.07628 0.02285 0.00913 0.10821 21 6 C 1S -0.03987 0.03084 -0.00314 0.16960 -0.07493 22 1PX 0.23138 0.07479 -0.18999 -0.19061 -0.17401 23 1PY 0.16795 0.12133 0.22087 -0.15790 -0.13403 24 1PZ 0.03928 0.05642 -0.03326 -0.04218 0.03127 25 7 H 1S -0.02580 0.30402 -0.11522 0.04935 -0.00008 26 8 H 1S -0.20355 -0.15456 0.06723 -0.13424 0.20703 27 9 H 1S -0.18626 -0.07205 -0.06771 0.28596 -0.06119 28 10 C 1S 0.00197 0.08220 0.03659 -0.02577 -0.06025 29 1PX 0.21552 0.04355 -0.22766 0.20791 0.08646 30 1PY 0.12698 0.13549 0.27219 0.23009 0.03248 31 1PZ -0.12523 0.41388 -0.10970 0.02640 0.00774 32 11 C 1S 0.01679 0.08168 -0.00971 -0.02072 -0.03972 33 1PX 0.25959 -0.05028 -0.08447 -0.21173 0.11046 34 1PY -0.06290 -0.10920 -0.22338 0.20392 -0.03340 35 1PZ -0.04600 0.26508 -0.16031 -0.08761 0.36345 36 12 H 1S -0.18252 -0.12907 -0.03488 -0.22802 0.15224 37 13 H 1S -0.20647 -0.07856 0.01256 0.26120 0.11071 38 14 H 1S 0.05871 0.05595 0.15689 -0.14299 -0.05140 39 15 O 1S -0.02312 0.05432 0.10776 -0.01637 0.07685 40 1PX -0.16680 0.41073 0.09335 0.06595 0.10253 41 1PY 0.24928 -0.12344 0.07933 0.18285 0.26516 42 1PZ 0.14254 -0.01533 -0.27495 0.09401 0.05864 43 16 H 1S 0.06496 0.05876 0.23441 0.11879 -0.02236 44 17 H 1S 0.01673 0.19711 -0.12211 -0.09651 0.23061 45 18 S 1S 0.12113 -0.11228 0.11535 0.06797 0.00664 46 1PX -0.00310 0.05886 0.10543 0.07346 0.25309 47 1PY -0.25121 0.26604 -0.00738 -0.02634 -0.04851 48 1PZ 0.08037 -0.01626 -0.15092 0.00990 0.07616 49 1D 0 0.02114 -0.00998 -0.01241 0.00578 0.02778 50 1D+1 -0.00648 -0.00281 0.02361 0.00845 0.03458 51 1D-1 -0.00779 0.01028 -0.01130 0.01336 0.00059 52 1D+2 0.02218 -0.04970 0.00364 0.02851 0.02233 53 1D-2 0.02526 -0.00757 0.00476 0.01922 0.00546 54 19 O 1S -0.17978 0.05422 -0.06873 -0.11332 -0.27414 55 1PX -0.13827 0.07162 -0.00898 -0.09183 -0.26488 56 1PY -0.11051 0.13878 -0.00395 0.01970 -0.02047 57 1PZ -0.05620 0.05044 -0.15238 -0.11589 -0.23158 16 17 18 19 20 O O O O O Eigenvalues -- -0.54459 -0.53557 -0.52733 -0.51858 -0.49439 1 1 C 1S -0.02535 -0.03228 0.04297 0.01023 -0.00842 2 1PX -0.03154 -0.19614 0.28026 -0.14221 0.00359 3 1PY -0.10753 -0.20440 -0.19984 -0.01390 0.13998 4 1PZ -0.02021 -0.02544 0.03496 -0.04343 -0.29100 5 2 C 1S 0.07215 -0.00698 0.05254 -0.02018 -0.01754 6 1PX 0.21589 0.12527 0.04995 0.15676 0.02947 7 1PY -0.10356 0.35796 -0.20667 -0.05478 -0.05197 8 1PZ 0.03038 0.04507 -0.01772 -0.00133 -0.30993 9 3 C 1S 0.04719 -0.04763 -0.04474 -0.02582 0.01160 10 1PX -0.24454 0.06223 -0.04762 -0.21952 0.01369 11 1PY 0.01953 0.18798 0.19070 -0.03077 -0.04335 12 1PZ -0.03232 0.02324 -0.03351 -0.06771 -0.32040 13 4 C 1S -0.02434 0.00069 -0.02561 0.01217 -0.00004 14 1PX -0.06397 -0.24237 0.27237 -0.05636 -0.02244 15 1PY -0.08106 -0.19296 -0.19762 0.01926 0.05842 16 1PZ -0.10594 0.03921 0.10106 -0.03883 -0.22869 17 5 C 1S -0.03992 0.06123 -0.01500 0.04958 -0.01603 18 1PX 0.23801 0.14561 0.07648 0.09372 0.00036 19 1PY -0.16466 0.29823 -0.27165 -0.07807 0.07620 20 1PZ -0.02189 0.09623 0.03858 -0.01217 -0.25549 21 6 C 1S -0.01255 0.02804 0.01036 -0.05184 -0.00934 22 1PX -0.29756 0.04657 -0.06980 -0.07676 0.04222 23 1PY 0.03215 0.20236 0.20122 0.00583 -0.11456 24 1PZ -0.07401 0.05217 0.01892 -0.03154 -0.27665 25 7 H 1S 0.17762 -0.08744 -0.13109 -0.02381 -0.08844 26 8 H 1S -0.02101 0.05747 -0.22573 0.10266 0.06355 27 9 H 1S -0.06268 0.23946 -0.12898 -0.05967 -0.05476 28 10 C 1S -0.03627 -0.02593 -0.00686 -0.02916 0.02417 29 1PX 0.30921 -0.01486 -0.01856 0.01428 0.00856 30 1PY -0.22064 -0.23860 -0.03413 0.32754 0.10214 31 1PZ 0.17425 -0.11521 -0.18452 -0.01374 -0.14217 32 11 C 1S -0.03527 -0.04030 -0.00523 0.00927 0.02511 33 1PX 0.02380 0.10515 -0.27934 0.20638 -0.00611 34 1PY -0.16068 0.03130 0.29294 0.38370 -0.15510 35 1PZ -0.25260 0.25522 0.16807 0.05537 0.15109 36 12 H 1S 0.12204 -0.17342 0.18744 0.08467 -0.05795 37 13 H 1S 0.15710 -0.10711 -0.04563 0.01761 0.05724 38 14 H 1S 0.14130 -0.09106 -0.24181 -0.25805 0.08866 39 15 O 1S -0.07992 -0.08400 -0.08875 -0.00048 -0.13117 40 1PX 0.00700 -0.17675 -0.14022 0.08162 0.05431 41 1PY -0.06175 -0.15126 -0.01996 0.00482 -0.10948 42 1PZ 0.40670 0.18241 0.10441 -0.06175 0.18270 43 16 H 1S -0.24214 -0.15159 0.00018 0.21869 0.11161 44 17 H 1S -0.17709 0.16740 0.06343 0.08473 0.11396 45 18 S 1S -0.03842 -0.04567 -0.00278 -0.00137 -0.07163 46 1PX -0.07051 -0.02823 0.08524 -0.32969 0.07253 47 1PY -0.02176 0.05057 0.11316 -0.02775 0.29240 48 1PZ 0.08753 0.13829 0.05494 0.18188 0.07965 49 1D 0 -0.00794 0.02039 0.01098 0.04207 0.00677 50 1D+1 -0.01458 0.00725 0.02454 -0.05148 0.01894 51 1D-1 0.02443 0.00880 0.02479 -0.01879 0.04495 52 1D+2 -0.02014 -0.00748 0.04245 -0.04779 -0.00647 53 1D-2 0.00446 -0.02460 -0.00365 0.02140 0.03178 54 19 O 1S 0.03397 -0.03857 -0.10035 0.15483 -0.05148 55 1PX 0.01095 -0.11806 -0.13091 0.01649 -0.08641 56 1PY 0.00084 0.02403 0.13598 -0.04084 0.39591 57 1PZ 0.10145 0.08717 -0.11884 0.48084 -0.00414 21 22 23 24 25 O O O O O Eigenvalues -- -0.47669 -0.46795 -0.45661 -0.44897 -0.40697 1 1 C 1S 0.03508 0.02054 -0.00286 0.00594 -0.00267 2 1PX -0.12998 -0.24086 -0.20664 -0.03470 0.02111 3 1PY -0.19413 0.04460 0.07116 0.27924 0.02289 4 1PZ -0.22555 0.22232 -0.06898 -0.06101 0.04852 5 2 C 1S -0.02174 -0.03592 0.00439 0.00067 0.00971 6 1PX 0.18309 0.11910 0.22964 0.06692 -0.03092 7 1PY 0.20837 -0.02052 -0.07254 -0.26861 -0.02780 8 1PZ -0.10426 0.22588 -0.01193 -0.03018 0.07383 9 3 C 1S 0.05300 0.04333 -0.02475 0.00701 0.00468 10 1PX 0.01672 -0.12168 -0.24777 -0.05228 0.03684 11 1PY 0.02782 0.03693 0.06121 0.32731 0.09365 12 1PZ -0.06994 0.09964 -0.07641 0.02215 0.07150 13 4 C 1S -0.02895 -0.01393 -0.01917 0.00386 -0.02963 14 1PX 0.23529 0.15067 0.06335 0.06310 -0.09103 15 1PY 0.08262 0.01062 -0.06804 -0.31708 -0.07427 16 1PZ -0.12122 0.11417 0.02822 -0.03593 -0.08791 17 5 C 1S 0.04636 0.00335 0.02056 0.00025 0.03617 18 1PX -0.15002 -0.27479 -0.11650 -0.02504 0.11916 19 1PY -0.10603 0.04324 0.08046 0.27896 0.06685 20 1PZ -0.24344 0.14951 -0.01448 -0.06211 -0.05417 21 6 C 1S -0.00364 -0.00817 -0.02185 0.00492 -0.00638 22 1PX 0.28848 0.20290 0.12789 0.06722 -0.05874 23 1PY 0.24383 -0.05690 -0.08033 -0.26887 -0.01785 24 1PZ -0.15917 0.28048 -0.00438 -0.09088 -0.03749 25 7 H 1S 0.11552 -0.14089 0.03470 0.06947 0.09722 26 8 H 1S 0.07890 0.18193 0.18469 0.12828 -0.01680 27 9 H 1S 0.12895 -0.04479 -0.08273 -0.23972 -0.02180 28 10 C 1S -0.06858 -0.04248 -0.00463 0.01437 -0.00399 29 1PX 0.04912 0.02936 0.18633 -0.10416 -0.00291 30 1PY -0.07049 0.09412 0.03474 -0.16783 -0.17456 31 1PZ 0.18879 -0.15195 -0.02204 0.11030 0.09648 32 11 C 1S 0.05196 0.05655 0.05953 0.01614 0.07837 33 1PX -0.06720 -0.15593 -0.06862 -0.16775 0.24384 34 1PY 0.14500 -0.04988 0.15672 0.11877 0.20404 35 1PZ -0.09551 -0.25464 0.11967 -0.03765 -0.07265 36 12 H 1S 0.09968 -0.06093 -0.07019 -0.23822 -0.02665 37 13 H 1S -0.28230 -0.14434 -0.05642 0.10837 0.05407 38 14 H 1S -0.05717 0.10395 -0.11187 -0.09290 -0.08985 39 15 O 1S 0.11759 -0.07298 -0.08197 0.09031 0.04495 40 1PX 0.27869 0.05699 -0.13559 0.02445 -0.08331 41 1PY 0.27905 0.06137 -0.13364 0.05791 0.36355 42 1PZ 0.00348 0.23138 0.15428 -0.10291 -0.24575 43 16 H 1S -0.12692 0.06935 0.00027 -0.14260 -0.17155 44 17 H 1S -0.04680 -0.18382 0.10252 -0.04104 0.03399 45 18 S 1S -0.07807 -0.03588 0.15452 -0.08948 0.07051 46 1PX 0.07775 -0.02889 0.01695 0.01899 -0.04504 47 1PY -0.10168 0.14508 -0.03555 -0.08030 -0.05750 48 1PZ 0.07550 0.12893 -0.30258 0.13453 -0.04542 49 1D 0 0.00501 0.01433 -0.08167 0.02929 0.01314 50 1D+1 0.00347 0.00813 -0.07513 0.04613 -0.05803 51 1D-1 -0.00867 0.05122 0.00622 -0.02484 0.03881 52 1D+2 0.01466 0.00610 0.02746 0.00567 0.07764 53 1D-2 0.02853 0.07441 -0.03411 -0.03164 0.19453 54 19 O 1S -0.05777 -0.02090 0.08752 -0.05586 0.02117 55 1PX -0.09250 -0.11179 0.52153 -0.27177 0.20962 56 1PY -0.09025 0.37612 -0.11539 -0.19886 0.63313 57 1PZ -0.06447 0.09706 -0.34071 0.07689 -0.10356 26 27 28 29 30 O O O O V Eigenvalues -- -0.39924 -0.36643 -0.35922 -0.32587 -0.00537 1 1 C 1S 0.01855 -0.00033 0.00268 0.00178 0.00308 2 1PX 0.09465 0.04224 0.07685 -0.03103 0.04161 3 1PY 0.04905 0.01643 0.02589 -0.00961 0.01495 4 1PZ 0.06325 -0.27489 -0.43635 0.17080 -0.23093 5 2 C 1S -0.02848 0.00465 -0.00599 0.00829 -0.01103 6 1PX -0.12625 0.09449 -0.01804 -0.00077 0.03090 7 1PY -0.03081 0.02194 -0.00070 -0.00251 0.01359 8 1PZ -0.01412 -0.54279 0.03836 0.08502 -0.26765 9 3 C 1S 0.07288 0.00880 0.01786 0.02410 0.00415 10 1PX 0.22608 0.05177 -0.05369 0.03845 -0.07603 11 1PY 0.15196 0.02784 -0.01367 0.01939 -0.01076 12 1PZ 0.00936 -0.27039 0.49234 -0.11449 0.48744 13 4 C 1S -0.00344 -0.00326 0.00353 0.00706 0.01509 14 1PX -0.05832 -0.03536 -0.06682 0.06983 0.06239 15 1PY -0.06831 -0.02666 -0.02286 -0.01289 0.02060 16 1PZ -0.03938 0.24758 0.46162 -0.12909 -0.28533 17 5 C 1S 0.02317 -0.00195 -0.00661 -0.01808 0.00309 18 1PX 0.08957 -0.09530 -0.01119 -0.01012 0.03844 19 1PY 0.05813 -0.02513 -0.00185 -0.00158 0.01142 20 1PZ 0.03609 0.55363 0.00084 -0.15466 -0.21467 21 6 C 1S 0.00519 0.00095 0.00294 0.00757 0.00054 22 1PX -0.06197 -0.04090 0.07963 0.01484 -0.07934 23 1PY -0.02747 -0.01753 0.02351 -0.00426 -0.02653 24 1PZ 0.03772 0.27687 -0.44665 0.04000 0.48895 25 7 H 1S -0.23223 0.07538 -0.11074 0.01813 -0.07595 26 8 H 1S -0.05715 0.00300 -0.00247 0.00474 -0.00270 27 9 H 1S -0.03361 -0.00141 -0.00118 0.00081 -0.00188 28 10 C 1S 0.00559 0.00922 -0.01227 0.02849 -0.05505 29 1PX -0.20361 0.03108 -0.01269 0.09986 -0.10601 30 1PY -0.04986 -0.06438 0.01045 -0.09639 0.06651 31 1PZ -0.16846 0.05540 -0.09589 -0.05224 0.09022 32 11 C 1S 0.02377 -0.01447 -0.04096 -0.11650 0.01440 33 1PX 0.12994 -0.02037 -0.06253 -0.23413 0.03427 34 1PY 0.09208 -0.01348 -0.06219 -0.15517 0.03563 35 1PZ -0.02607 -0.04605 -0.04871 0.23874 0.00232 36 12 H 1S -0.03096 -0.00441 -0.00226 -0.00711 0.00053 37 13 H 1S 0.05959 -0.00118 -0.00282 -0.01157 0.00080 38 14 H 1S -0.04970 0.01184 0.03767 -0.00612 -0.03912 39 15 O 1S 0.00918 0.00384 -0.01799 -0.06160 0.10114 40 1PX 0.56197 0.05309 -0.04739 0.03887 -0.06097 41 1PY 0.21130 0.12664 0.06909 0.24431 -0.15580 42 1PZ 0.46448 -0.06125 0.09252 0.02073 0.16559 43 16 H 1S 0.02309 -0.06872 0.02428 -0.08078 0.05398 44 17 H 1S 0.01246 -0.05135 -0.08464 0.09823 0.06534 45 18 S 1S 0.04129 0.08973 0.15285 0.38394 -0.06156 46 1PX 0.01194 -0.01674 -0.03977 0.09002 0.09051 47 1PY -0.04378 -0.04926 -0.04672 -0.04598 -0.23927 48 1PZ 0.02573 -0.07167 -0.09587 -0.45328 -0.19523 49 1D 0 -0.04306 0.03133 0.03388 0.15566 0.01262 50 1D+1 -0.09905 -0.01229 -0.02195 -0.01399 0.02889 51 1D-1 0.01770 0.01157 0.02890 0.05673 0.04782 52 1D+2 -0.05461 -0.01421 -0.02661 -0.09854 -0.01195 53 1D-2 0.03374 0.03768 0.02586 0.01285 -0.01354 54 19 O 1S 0.01288 0.01368 0.02135 0.03067 0.01893 55 1PX 0.27530 0.00635 0.03670 -0.06290 -0.10950 56 1PY -0.13479 0.06747 0.06913 0.00840 0.12226 57 1PZ -0.04455 0.11386 0.15870 0.48877 0.02632 31 32 33 34 35 V V V V V Eigenvalues -- -0.00237 0.01028 0.03087 0.04482 0.08323 1 1 C 1S -0.00164 -0.00251 0.00297 -0.00213 -0.00527 2 1PX 0.07052 0.02423 0.02629 -0.00936 0.06171 3 1PY 0.02307 0.00758 0.00573 -0.00707 0.01638 4 1PZ -0.44515 -0.16353 -0.15763 0.03852 -0.41142 5 2 C 1S 0.00508 0.01097 -0.01322 0.01201 0.01578 6 1PX -0.07280 0.02569 -0.04220 0.02023 -0.04759 7 1PY -0.02295 0.00174 -0.00095 -0.00734 -0.02554 8 1PZ 0.48279 -0.09111 0.15058 -0.02469 0.38607 9 3 C 1S -0.00458 0.01298 0.01031 -0.03343 -0.01665 10 1PX 0.00219 -0.02806 -0.00179 -0.02719 0.05087 11 1PY 0.00473 -0.01216 -0.01670 -0.02092 -0.00266 12 1PZ -0.01360 0.27082 -0.04736 -0.00419 -0.34328 13 4 C 1S -0.00277 -0.02652 0.03240 0.05493 -0.00138 14 1PX 0.08100 0.00263 0.03406 0.07817 -0.05112 15 1PY 0.02439 -0.00095 -0.01083 -0.02589 -0.02898 16 1PZ -0.45881 -0.13646 -0.17179 0.03768 0.37963 17 5 C 1S 0.00874 -0.00001 -0.03981 0.00306 0.00457 18 1PX -0.07014 0.02245 -0.05912 0.00949 0.06960 19 1PY -0.01870 0.01049 -0.03811 0.00058 0.02293 20 1PZ 0.48672 -0.13014 0.08077 0.00483 -0.39077 21 6 C 1S -0.00051 -0.00021 0.00730 0.00534 -0.00006 22 1PX 0.00643 -0.04579 0.00074 0.01519 -0.06738 23 1PY 0.00420 -0.01459 -0.00733 -0.00501 -0.02338 24 1PZ -0.04806 0.27654 0.04878 -0.02820 0.41661 25 7 H 1S -0.00536 -0.01105 0.02573 0.02294 0.04907 26 8 H 1S 0.00104 0.00234 -0.00277 0.00547 0.00481 27 9 H 1S -0.00271 0.00130 0.00261 0.00001 0.00008 28 10 C 1S 0.02135 0.05310 -0.06933 0.01470 0.05573 29 1PX 0.04032 0.14885 -0.14708 -0.01511 0.07872 30 1PY -0.01679 -0.06880 0.06151 -0.01693 -0.05680 31 1PZ -0.03538 -0.13048 0.12138 -0.01366 -0.09520 32 11 C 1S 0.05487 -0.01995 -0.20226 0.09907 0.02154 33 1PX 0.08678 -0.05241 -0.30402 0.19697 0.04236 34 1PY 0.06274 -0.05780 -0.23683 0.12042 0.03109 35 1PZ -0.03902 0.02415 0.23195 -0.13326 -0.02029 36 12 H 1S 0.00106 -0.00306 -0.00265 -0.00259 -0.00273 37 13 H 1S 0.00146 0.00014 -0.01190 -0.00072 -0.00018 38 14 H 1S -0.01777 0.05376 -0.03372 0.01768 0.01415 39 15 O 1S -0.02593 -0.17123 0.09386 0.03147 -0.02108 40 1PX 0.02168 -0.05322 -0.08470 -0.10807 0.11281 41 1PY -0.00877 0.31675 0.00344 -0.14133 -0.06697 42 1PZ 0.00564 -0.20022 0.00401 -0.05819 -0.07272 43 16 H 1S -0.00101 -0.05429 -0.00073 0.01594 0.00454 44 17 H 1S 0.08140 -0.01436 -0.01692 -0.05202 -0.06658 45 18 S 1S -0.05877 0.14000 0.19575 0.02460 -0.04181 46 1PX 0.08013 -0.08495 -0.06589 0.73180 0.01844 47 1PY 0.10562 0.56681 -0.34137 0.05005 -0.08376 48 1PZ -0.17948 0.26869 0.52360 0.14902 -0.01856 49 1D 0 0.02889 0.02125 -0.07343 -0.01977 -0.03076 50 1D+1 0.01917 -0.06867 -0.08926 -0.33416 0.00732 51 1D-1 -0.02148 -0.08498 0.09797 -0.03927 -0.01536 52 1D+2 0.01936 0.04855 -0.11228 -0.18900 -0.04021 53 1D-2 0.00231 0.02037 -0.05169 0.00916 -0.00451 54 19 O 1S 0.01970 -0.04079 -0.09484 -0.16815 0.00523 55 1PX -0.09729 0.18205 0.30974 0.18226 -0.02463 56 1PY -0.04019 -0.26570 0.12693 -0.02505 0.03385 57 1PZ 0.01663 -0.00224 0.02638 0.29733 -0.00458 36 37 38 39 40 V V V V V Eigenvalues -- 0.11296 0.12328 0.13320 0.15691 0.16397 1 1 C 1S 0.02845 0.07840 -0.00362 -0.08051 -0.03228 2 1PX 0.04425 0.13644 -0.01846 -0.05139 0.18128 3 1PY 0.00049 0.12788 -0.17171 0.15739 0.03160 4 1PZ 0.06204 -0.00067 -0.02037 0.00897 0.03072 5 2 C 1S 0.07356 -0.03250 0.09806 0.03953 0.01946 6 1PX 0.18375 0.13056 0.08006 -0.05288 0.29800 7 1PY -0.03593 0.08639 -0.13388 0.13247 -0.05138 8 1PZ -0.05566 0.07445 0.02170 -0.02243 0.04637 9 3 C 1S 0.05845 0.14642 -0.13303 -0.34052 -0.25765 10 1PX 0.20534 0.34054 -0.06639 -0.30955 0.04291 11 1PY -0.02556 0.29775 -0.32910 0.28387 -0.21958 12 1PZ 0.17801 -0.03196 -0.05476 0.00954 -0.00088 13 4 C 1S 0.04648 0.10490 0.20291 0.37088 -0.32367 14 1PX 0.24322 0.28356 0.29864 0.20532 0.10115 15 1PY -0.13564 0.09329 -0.33831 0.32651 0.23567 16 1PZ -0.05699 0.10170 0.05562 0.01954 0.00540 17 5 C 1S 0.00621 0.04848 -0.10760 -0.03615 0.04155 18 1PX 0.08641 0.20218 0.03324 -0.03538 0.38813 19 1PY -0.01492 0.07181 -0.16245 0.12442 0.15844 20 1PZ 0.07078 0.01021 -0.01424 0.01388 0.08252 21 6 C 1S 0.03671 0.06586 0.04463 0.07433 0.00686 22 1PX 0.08757 0.10198 0.13204 -0.03148 0.24740 23 1PY -0.04377 0.01395 -0.18386 0.16874 0.01777 24 1PZ -0.03410 0.03915 0.01859 -0.00294 0.03779 25 7 H 1S -0.04444 0.01249 -0.01459 0.02920 -0.08811 26 8 H 1S 0.05116 0.02267 0.08352 -0.05022 0.22177 27 9 H 1S 0.00616 -0.07888 0.09416 -0.20926 0.07865 28 10 C 1S 0.08876 -0.32141 0.06717 0.19367 0.07147 29 1PX 0.50459 0.13880 -0.32844 -0.12556 -0.13108 30 1PY -0.11154 0.39406 -0.10973 -0.10994 -0.17659 31 1PZ -0.27088 0.23171 0.08797 -0.13481 0.06316 32 11 C 1S -0.12054 -0.11178 -0.15003 -0.13264 0.01840 33 1PX 0.15996 0.22200 0.37582 0.19276 -0.14385 34 1PY -0.13992 -0.08672 -0.21247 -0.03687 0.17884 35 1PZ 0.07368 0.07896 0.08188 0.14362 0.10271 36 12 H 1S -0.05054 0.00846 -0.11767 0.20008 0.07913 37 13 H 1S 0.01495 0.07398 -0.06380 0.01715 0.24362 38 14 H 1S -0.08379 0.03678 -0.11677 0.11984 0.22244 39 15 O 1S -0.10162 0.04035 0.03310 -0.01904 0.01465 40 1PX 0.28242 -0.21123 -0.06921 0.07933 0.01653 41 1PY -0.15661 0.04315 0.09079 0.00626 0.02677 42 1PZ -0.27725 0.13099 0.10616 -0.03563 0.00374 43 16 H 1S 0.11567 -0.08418 0.02120 -0.11855 0.11862 44 17 H 1S -0.02033 -0.07324 -0.06160 -0.11580 -0.11701 45 18 S 1S -0.05591 0.02999 0.01296 -0.00709 0.00694 46 1PX -0.02985 -0.01770 -0.07512 -0.04574 0.00014 47 1PY -0.22875 0.11704 0.10303 -0.02934 -0.02077 48 1PZ 0.06814 -0.02387 -0.03993 0.00458 0.00904 49 1D 0 -0.11612 0.07138 0.08564 0.00740 0.04113 50 1D+1 0.07356 -0.00934 0.02697 0.05314 -0.02395 51 1D-1 -0.04422 0.00064 -0.01564 -0.01492 0.05816 52 1D+2 -0.16894 0.06781 0.04640 -0.06701 0.03522 53 1D-2 -0.09480 0.00809 0.07057 -0.04314 -0.01372 54 19 O 1S 0.00214 0.00137 0.01687 0.00799 -0.00162 55 1PX 0.00452 0.01088 -0.00536 0.00410 0.00455 56 1PY 0.10363 -0.03550 -0.03766 0.02218 -0.00203 57 1PZ -0.02889 0.00029 -0.03103 -0.02503 0.00069 41 42 43 44 45 V V V V V Eigenvalues -- 0.16863 0.17341 0.17560 0.18317 0.19021 1 1 C 1S -0.08107 0.20403 0.13828 0.12897 0.04123 2 1PX 0.13220 0.22295 0.26465 0.15516 0.03406 3 1PY 0.52604 -0.13452 0.04636 0.15233 -0.02669 4 1PZ 0.04607 0.02639 0.04553 0.03554 0.01143 5 2 C 1S -0.04410 0.09448 -0.25507 -0.26182 0.00924 6 1PX 0.31110 0.40942 0.05877 0.00152 0.13848 7 1PY 0.15837 -0.04255 0.21892 0.20045 -0.09315 8 1PZ 0.06259 0.06823 0.01419 0.00137 -0.00447 9 3 C 1S -0.01141 -0.35527 -0.00451 0.19939 -0.04789 10 1PX 0.07907 0.28809 -0.17917 -0.13701 0.09903 11 1PY -0.25884 0.10862 0.08409 -0.02395 -0.14815 12 1PZ -0.01437 0.04019 -0.00876 0.00288 0.07937 13 4 C 1S -0.02454 0.30007 0.08077 0.08483 -0.09718 14 1PX -0.02428 -0.30924 -0.13093 -0.17182 0.08894 15 1PY -0.23923 0.07362 0.07747 -0.25546 -0.03509 16 1PZ 0.00358 -0.04229 0.01304 -0.09131 -0.01598 17 5 C 1S -0.00743 -0.09925 -0.26585 -0.21242 0.17744 18 1PX -0.24012 -0.31571 0.21340 -0.05012 -0.10151 19 1PY 0.05395 -0.11831 -0.19636 -0.24516 0.10700 20 1PZ -0.04518 -0.06119 0.01216 -0.00431 -0.00120 21 6 C 1S 0.10941 -0.20962 0.10806 0.12678 -0.18331 22 1PX -0.15532 -0.12217 0.34091 0.11161 -0.11972 23 1PY 0.46841 -0.17784 -0.12049 -0.02384 0.04823 24 1PZ 0.00329 -0.02799 0.05422 0.01154 -0.02052 25 7 H 1S -0.03408 -0.13695 0.17475 0.10177 0.55370 26 8 H 1S -0.01487 0.11140 0.13180 -0.01882 0.00582 27 9 H 1S -0.10144 0.02036 -0.00182 0.01191 0.11132 28 10 C 1S -0.00643 0.06228 0.03178 -0.05960 -0.09241 29 1PX -0.05988 0.02423 -0.07681 0.02436 -0.23211 30 1PY -0.07577 0.02591 0.04543 -0.02658 0.25962 31 1PZ 0.05604 0.08641 -0.17588 -0.07593 -0.45206 32 11 C 1S 0.02278 -0.03184 0.00564 0.00292 0.00566 33 1PX 0.02373 -0.03137 -0.07211 0.06470 0.01672 34 1PY -0.11424 0.07959 -0.15732 0.29617 0.03972 35 1PZ -0.08590 -0.01981 -0.27281 0.31200 0.04586 36 12 H 1S 0.11174 -0.00319 0.00187 -0.08205 -0.02993 37 13 H 1S 0.08370 -0.04726 0.12662 -0.02671 0.08116 38 14 H 1S -0.17682 0.10908 -0.26135 0.37521 0.04863 39 15 O 1S 0.00978 0.00539 -0.01331 -0.00638 -0.01187 40 1PX -0.01978 -0.00408 0.02453 0.02423 0.03411 41 1PY 0.01509 -0.00094 -0.00961 -0.01581 -0.00545 42 1PZ 0.02008 -0.00620 -0.00245 -0.00660 0.04773 43 16 H 1S 0.09153 -0.05108 -0.14368 0.04802 -0.33271 44 17 H 1S 0.08436 0.05093 0.32174 -0.36126 -0.06323 45 18 S 1S 0.00341 -0.00129 -0.00195 -0.01512 -0.00703 46 1PX 0.00149 0.00752 0.01397 -0.01642 -0.01013 47 1PY 0.02611 -0.00043 0.00621 -0.02505 -0.01299 48 1PZ -0.00250 -0.00042 0.00607 -0.02419 -0.01768 49 1D 0 0.00585 0.00032 -0.12119 0.12577 -0.04087 50 1D+1 -0.00747 -0.01363 0.02197 -0.02486 0.03743 51 1D-1 -0.00637 0.00250 -0.01971 0.00500 0.01954 52 1D+2 0.02199 0.01392 -0.02583 -0.00334 -0.06521 53 1D-2 0.06688 0.00375 0.04646 -0.08755 -0.10490 54 19 O 1S -0.00035 -0.00116 -0.00388 0.01002 0.00536 55 1PX -0.00093 -0.00133 -0.00629 -0.00654 -0.00780 56 1PY -0.01841 -0.00055 -0.00594 0.01927 0.02073 57 1PZ 0.00170 0.00318 0.01539 -0.02502 -0.00627 46 47 48 49 50 V V V V V Eigenvalues -- 0.19514 0.19899 0.20421 0.20783 0.21005 1 1 C 1S -0.39187 -0.08354 -0.20566 -0.03552 0.07754 2 1PX -0.08378 -0.04116 0.06779 0.02407 -0.09933 3 1PY 0.04719 -0.01577 -0.06099 -0.02930 0.09340 4 1PZ -0.00837 -0.00636 0.00706 0.00346 -0.01353 5 2 C 1S 0.31497 0.15630 -0.21087 0.05164 -0.11427 6 1PX -0.05151 -0.00322 -0.11050 -0.01100 0.01895 7 1PY -0.10291 -0.01211 -0.34240 0.04240 -0.09879 8 1PZ -0.01734 -0.00367 -0.03077 -0.00336 0.00582 9 3 C 1S -0.03174 -0.08141 0.07618 0.00069 0.03409 10 1PX 0.20676 0.10762 0.00309 0.01849 -0.05049 11 1PY -0.08735 0.08440 0.13723 -0.00896 -0.03096 12 1PZ 0.03553 0.03296 0.00426 0.01235 -0.03289 13 4 C 1S -0.01336 0.06733 0.10924 -0.03307 0.01503 14 1PX -0.16176 -0.03339 -0.04503 -0.05388 0.10539 15 1PY -0.08209 0.03984 -0.10315 0.03535 -0.08766 16 1PZ -0.03120 0.00646 -0.01399 -0.01009 0.05923 17 5 C 1S -0.24791 -0.07368 -0.30684 0.01259 0.02653 18 1PX 0.12810 0.03370 -0.14825 0.01966 -0.01092 19 1PY -0.10434 -0.00769 0.26241 -0.03323 -0.00182 20 1PZ 0.01528 0.00212 -0.01180 0.00266 -0.01386 21 6 C 1S 0.40725 0.14235 -0.06317 0.00008 -0.01735 22 1PX 0.05307 -0.04115 0.06454 0.01375 0.02967 23 1PY 0.05440 -0.05825 0.08158 0.00476 0.05311 24 1PZ 0.01087 -0.00905 0.01559 0.00212 0.01111 25 7 H 1S -0.03403 0.39205 0.02460 -0.04353 -0.11341 26 8 H 1S 0.22806 0.04058 0.22612 0.05727 -0.17373 27 9 H 1S -0.14796 -0.12986 0.44125 -0.07045 0.17318 28 10 C 1S 0.12702 -0.42762 -0.07752 0.10799 0.07608 29 1PX -0.01192 -0.03797 0.06805 0.04373 0.00018 30 1PY 0.24981 -0.26587 -0.00198 0.09303 0.02255 31 1PZ -0.03225 -0.16233 0.00465 -0.03541 0.07373 32 11 C 1S -0.04088 -0.17103 0.01588 0.15806 -0.36285 33 1PX -0.05105 -0.02401 0.05124 -0.01529 0.04520 34 1PY 0.12870 0.05764 -0.02959 -0.05559 0.19573 35 1PZ -0.02470 -0.11192 0.02646 -0.02809 -0.27121 36 12 H 1S 0.08244 0.04314 0.48247 -0.03367 -0.03500 37 13 H 1S -0.25175 -0.17453 0.12743 0.01177 0.06518 38 14 H 1S 0.12546 0.13140 -0.04677 -0.15340 0.31060 39 15 O 1S 0.00190 -0.00215 -0.00255 0.00362 -0.00615 40 1PX 0.00311 -0.00286 -0.00811 0.02353 -0.01351 41 1PY -0.00544 -0.00902 -0.01434 -0.10484 0.06808 42 1PZ 0.00256 0.02202 -0.00122 -0.05618 -0.01698 43 16 H 1S -0.30281 0.47032 0.05178 -0.13581 -0.05913 44 17 H 1S 0.05952 0.20691 -0.04400 -0.07639 0.44302 45 18 S 1S -0.00141 -0.00917 -0.00452 -0.04821 -0.00282 46 1PX 0.00955 -0.00644 -0.00400 -0.01000 -0.00230 47 1PY -0.01216 0.00816 0.00343 -0.00338 0.02470 48 1PZ -0.00866 0.01792 -0.00009 0.06250 0.04177 49 1D 0 -0.09217 0.13977 0.07211 0.72658 0.19799 50 1D+1 -0.00049 -0.03756 0.00096 0.06094 0.11500 51 1D-1 -0.02424 0.19058 -0.01237 0.34943 0.14013 52 1D+2 0.00200 0.04616 -0.02168 -0.35019 -0.15322 53 1D-2 -0.09573 0.15464 0.03220 0.20336 -0.41894 54 19 O 1S -0.00099 -0.00037 0.00211 0.00991 -0.01098 55 1PX -0.00937 0.01130 0.00399 0.05883 0.06241 56 1PY 0.02361 -0.05161 -0.00499 -0.07070 0.04992 57 1PZ 0.01662 -0.02574 -0.01491 -0.16052 -0.03841 51 52 53 54 55 V V V V V Eigenvalues -- 0.21374 0.21493 0.21771 0.22133 0.23014 1 1 C 1S 0.10803 -0.17852 0.30497 0.01963 -0.00365 2 1PX -0.12174 -0.04434 -0.28027 0.35157 -0.00320 3 1PY 0.12095 -0.20075 -0.04341 -0.19569 0.00490 4 1PZ -0.01277 -0.01673 -0.04774 0.04646 0.00010 5 2 C 1S -0.09918 0.22168 0.19597 -0.04334 -0.00988 6 1PX 0.06432 -0.18632 0.07708 -0.08666 -0.00349 7 1PY -0.11280 0.10417 0.14769 0.33353 -0.00972 8 1PZ 0.00213 -0.02603 0.01762 0.00195 -0.00183 9 3 C 1S 0.00406 0.07466 0.00931 0.18175 -0.00663 10 1PX -0.01307 0.03314 0.11059 -0.13781 -0.01028 11 1PY -0.02164 -0.00190 -0.14951 -0.12419 0.02009 12 1PZ 0.00844 0.00413 0.01389 -0.03343 0.00322 13 4 C 1S 0.00174 0.08300 -0.06808 -0.11647 0.03672 14 1PX 0.06909 -0.03606 -0.06972 0.17408 -0.00931 15 1PY -0.02792 -0.13570 -0.12989 -0.14504 0.00286 16 1PZ -0.00069 -0.01166 -0.02022 0.02998 0.00318 17 5 C 1S -0.00937 -0.00549 -0.32434 0.03775 -0.01458 18 1PX 0.03628 -0.16457 0.02763 -0.07580 -0.00928 19 1PY 0.01007 -0.12830 0.25926 0.31082 -0.01534 20 1PZ 0.00962 -0.03403 0.01745 0.00177 -0.00422 21 6 C 1S 0.06391 -0.32750 -0.06665 -0.10211 0.00213 22 1PX 0.00701 0.28155 0.20409 -0.25300 0.00961 23 1PY -0.01100 0.26766 -0.18435 -0.20410 0.00787 24 1PZ -0.00012 0.06009 0.02368 -0.05177 0.00248 25 7 H 1S -0.06207 -0.00360 0.02246 -0.07139 -0.02059 26 8 H 1S -0.21636 0.15205 -0.41433 0.32124 -0.00164 27 9 H 1S 0.17968 -0.26069 -0.23874 -0.24560 0.01461 28 10 C 1S 0.14042 -0.01460 -0.00203 0.08089 0.04918 29 1PX 0.04418 0.03764 -0.02305 0.01141 0.03933 30 1PY 0.10312 0.02795 0.03528 0.02960 -0.00262 31 1PZ -0.03835 0.00173 -0.01610 0.02937 -0.02367 32 11 C 1S -0.20730 -0.13156 0.05479 -0.15464 0.11000 33 1PX -0.03044 0.01979 -0.01310 0.03111 0.07933 34 1PY 0.08583 0.07184 0.00545 0.06613 -0.08853 35 1PZ 0.04111 -0.00163 0.00705 -0.03806 0.01604 36 12 H 1S 0.00281 -0.10031 0.43395 0.22774 0.00323 37 13 H 1S -0.04212 0.55266 0.08819 -0.20306 0.00800 38 14 H 1S 0.20311 0.13767 -0.04426 0.12223 -0.12117 39 15 O 1S 0.00812 0.00202 0.00223 -0.00018 -0.01320 40 1PX 0.03599 0.00164 0.00023 -0.00068 0.05029 41 1PY -0.12798 -0.02678 0.00350 -0.00477 0.01485 42 1PZ -0.05310 -0.00926 0.00975 -0.01966 -0.08095 43 16 H 1S -0.16639 0.00612 -0.02366 -0.05483 -0.02780 44 17 H 1S 0.10050 0.07669 -0.03720 0.11595 -0.08440 45 18 S 1S -0.02089 -0.00446 -0.00112 -0.00252 -0.01750 46 1PX -0.00686 -0.00329 0.00175 -0.00262 -0.00671 47 1PY -0.04175 -0.00920 -0.00045 0.00193 0.03248 48 1PZ 0.00936 0.00032 -0.00431 0.00776 -0.02085 49 1D 0 -0.20789 -0.06906 0.04306 -0.07597 -0.13534 50 1D+1 -0.08452 -0.03105 -0.01220 0.02184 -0.28766 51 1D-1 0.25300 0.05637 -0.02968 0.11753 0.75509 52 1D+2 0.07481 0.04979 0.00496 -0.01800 0.37615 53 1D-2 0.71248 0.14260 -0.06615 0.06692 -0.33304 54 19 O 1S 0.00841 0.00126 0.00080 -0.00094 0.01099 55 1PX -0.05354 -0.01323 0.00112 -0.00289 -0.06790 56 1PY -0.12617 -0.02508 0.01262 -0.02027 -0.03893 57 1PZ 0.00711 0.00750 -0.00340 0.00321 0.03883 56 57 V V Eigenvalues -- 0.23432 0.26643 1 1 C 1S 0.00318 0.00013 2 1PX 0.02150 -0.00064 3 1PY -0.00378 0.00042 4 1PZ 0.00408 -0.00002 5 2 C 1S -0.01790 0.00022 6 1PX -0.00320 0.00028 7 1PY 0.01145 0.00029 8 1PZ -0.00325 -0.00049 9 3 C 1S 0.00984 0.00232 10 1PX -0.02764 0.00119 11 1PY -0.00996 -0.00035 12 1PZ 0.00847 0.00344 13 4 C 1S -0.00531 0.00281 14 1PX 0.05708 -0.01019 15 1PY 0.00137 -0.00305 16 1PZ 0.00741 -0.00008 17 5 C 1S 0.03007 -0.00461 18 1PX 0.00008 -0.00083 19 1PY 0.02425 -0.00376 20 1PZ 0.00151 -0.00068 21 6 C 1S -0.00922 0.00121 22 1PX -0.02570 0.00210 23 1PY -0.00540 -0.00011 24 1PZ -0.00441 0.00038 25 7 H 1S 0.00517 0.00368 26 8 H 1S 0.01419 -0.00056 27 9 H 1S 0.00576 0.00041 28 10 C 1S 0.09561 0.03175 29 1PX 0.04417 0.02505 30 1PY 0.04339 0.00776 31 1PZ -0.09701 -0.04004 32 11 C 1S -0.13710 0.05242 33 1PX -0.06711 0.04202 34 1PY -0.06618 0.02688 35 1PZ -0.02917 -0.01078 36 12 H 1S -0.00403 0.00124 37 13 H 1S -0.01204 0.00034 38 14 H 1S 0.02834 -0.00902 39 15 O 1S 0.01861 0.01712 40 1PX 0.13621 0.06118 41 1PY -0.14947 -0.09043 42 1PZ -0.02335 -0.00542 43 16 H 1S -0.08616 -0.01719 44 17 H 1S 0.10832 -0.02883 45 18 S 1S -0.02112 0.06378 46 1PX -0.02415 0.22100 47 1PY -0.13779 -0.04555 48 1PZ 0.04105 0.10950 49 1D 0 0.45174 0.11207 50 1D+1 -0.45104 0.71705 51 1D-1 -0.34996 0.06764 52 1D+2 0.56975 0.49343 53 1D-2 -0.00207 0.04355 54 19 O 1S 0.00258 -0.13074 55 1PX -0.00308 0.26963 56 1PY 0.05303 -0.02639 57 1PZ -0.01201 0.20876 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10545 2 1PX -0.06571 1.05217 3 1PY 0.02558 -0.03302 0.99085 4 1PZ -0.00856 0.00364 -0.00709 1.01869 5 2 C 1S 0.29169 0.39238 0.29056 0.07909 1.10614 6 1PX -0.37890 -0.33954 -0.35005 -0.17970 -0.01284 7 1PY -0.30336 -0.34663 -0.16836 -0.09523 0.07044 8 1PZ -0.07330 -0.17662 -0.09668 0.63923 -0.00117 9 3 C 1S -0.00171 -0.01690 -0.00187 -0.00440 0.29985 10 1PX 0.00328 0.01294 0.00997 0.00519 -0.43658 11 1PY -0.00070 -0.02107 0.00430 -0.00284 0.18842 12 1PZ 0.00087 0.00381 0.00286 -0.01727 -0.06472 13 4 C 1S -0.02495 -0.01457 0.00804 -0.00128 -0.00649 14 1PX 0.01478 -0.00394 -0.01561 0.05556 -0.00012 15 1PY -0.00492 -0.01350 -0.01927 0.01234 -0.00461 16 1PZ 0.00314 0.05332 0.01437 -0.31697 -0.00409 17 5 C 1S 0.00148 -0.00953 0.00568 -0.00091 -0.02243 18 1PX 0.00352 0.01232 -0.02369 0.00282 0.00595 19 1PY -0.01098 0.00690 0.01732 0.00264 -0.01563 20 1PZ -0.00016 0.00497 -0.00189 -0.01223 -0.00063 21 6 C 1S 0.28977 0.07227 -0.48651 -0.01359 0.00144 22 1PX -0.05568 0.10358 0.10375 -0.08478 -0.00844 23 1PY 0.48824 0.09811 -0.63148 -0.05231 -0.00654 24 1PZ 0.01674 -0.08582 -0.05235 0.64175 0.00070 25 7 H 1S -0.00505 -0.00635 -0.00429 -0.00401 0.02551 26 8 H 1S 0.57112 -0.72795 0.31042 -0.10177 -0.01887 27 9 H 1S -0.01702 -0.01598 -0.00965 -0.00437 0.57020 28 10 C 1S 0.02546 0.03190 0.02159 0.01169 -0.02368 29 1PX -0.03098 -0.03733 -0.02863 0.00131 0.01825 30 1PY -0.01877 -0.02544 -0.01710 -0.00799 -0.00229 31 1PZ -0.00810 -0.00768 -0.00604 -0.01828 0.01518 32 11 C 1S 0.00443 0.00228 0.00132 0.00099 0.02002 33 1PX -0.00765 -0.00152 0.00164 -0.00230 -0.03537 34 1PY 0.00539 0.00282 -0.00093 0.00052 0.01638 35 1PZ -0.00213 -0.00711 -0.00283 0.03301 -0.00299 36 12 H 1S 0.04383 0.01019 -0.06283 -0.00202 0.00946 37 13 H 1S -0.01890 -0.00530 0.02076 -0.00021 0.04415 38 14 H 1S -0.00063 0.00111 -0.00083 -0.01234 -0.00528 39 15 O 1S -0.00026 0.00033 0.00078 -0.00814 0.00743 40 1PX 0.00898 0.01121 0.00793 0.00444 -0.02653 41 1PY 0.00429 0.00450 0.00340 0.00331 -0.00350 42 1PZ -0.00193 -0.00419 -0.00137 0.00089 0.01882 43 16 H 1S 0.00246 0.00335 0.00039 0.00036 -0.01306 44 17 H 1S -0.00123 -0.00864 -0.00200 0.04509 0.00299 45 18 S 1S -0.00042 -0.00025 0.00014 -0.00137 0.00487 46 1PX 0.00174 -0.00146 -0.00043 0.02487 -0.00493 47 1PY 0.00182 -0.00123 -0.00113 0.02225 -0.00510 48 1PZ 0.00008 0.00664 0.00364 -0.03312 -0.00337 49 1D 0 0.00007 -0.00154 -0.00075 0.00882 0.00137 50 1D+1 -0.00061 -0.00193 -0.00123 0.00395 0.00078 51 1D-1 -0.00002 -0.00055 -0.00022 0.00030 0.00264 52 1D+2 -0.00057 -0.00102 -0.00097 -0.00281 0.00418 53 1D-2 0.00073 0.00226 0.00156 -0.00626 -0.00070 54 19 O 1S -0.00021 -0.00060 -0.00048 0.00027 0.00090 55 1PX -0.00023 0.00299 0.00196 -0.01423 -0.00133 56 1PY -0.00182 -0.00042 -0.00001 -0.01046 0.00353 57 1PZ 0.00057 -0.00094 -0.00023 0.01093 -0.00009 6 7 8 9 10 6 1PX 0.97017 7 1PY -0.00730 1.06330 8 1PZ -0.00704 0.00359 0.98352 9 3 C 1S 0.45852 -0.19681 0.07074 1.10305 10 1PX -0.49302 0.26589 -0.16664 0.01739 0.97875 11 1PY 0.27625 -0.00686 0.01974 0.01338 -0.00083 12 1PZ -0.17530 0.01656 0.62935 0.01296 -0.00509 13 4 C 1S -0.01457 0.01540 -0.00030 0.30164 0.07134 14 1PX -0.00068 0.01576 0.00040 -0.05581 0.11189 15 1PY -0.01557 0.01417 -0.00119 0.48458 0.10677 16 1PZ -0.00675 0.00343 0.00482 0.02152 -0.07452 17 5 C 1S 0.00163 0.01606 0.00162 -0.00728 0.00005 18 1PX -0.02829 -0.00786 0.05012 -0.01142 0.00289 19 1PY -0.00468 0.00801 0.01735 -0.01875 -0.01770 20 1PZ 0.04650 0.01345 -0.31979 -0.00260 -0.00143 21 6 C 1S -0.00067 0.01077 0.00060 -0.02415 0.01415 22 1PX 0.00717 -0.00933 -0.00138 -0.01003 -0.00975 23 1PY 0.02013 0.01818 0.00276 -0.01091 0.01443 24 1PZ 0.00405 -0.00083 0.01199 -0.00604 0.04806 25 7 H 1S 0.03903 -0.00848 -0.05226 -0.01650 -0.02370 26 8 H 1S 0.01131 0.01460 0.00108 0.04639 -0.05578 27 9 H 1S -0.10264 0.79148 0.01730 -0.01481 0.02627 28 10 C 1S -0.01942 -0.01007 -0.01864 0.24841 0.35032 29 1PX 0.01580 -0.00588 -0.01850 -0.38237 -0.38735 30 1PY 0.01737 -0.00812 0.02284 -0.29422 -0.36773 31 1PZ 0.01672 -0.00123 -0.00624 -0.07095 -0.09901 32 11 C 1S 0.02895 -0.01455 -0.00043 -0.01212 -0.00399 33 1PX -0.04997 0.02360 -0.01069 0.01995 0.01307 34 1PY 0.02184 -0.00883 -0.00041 -0.02053 0.00904 35 1PZ -0.00417 0.00306 -0.00447 -0.00395 0.00378 36 12 H 1S 0.00132 -0.00484 -0.00069 0.04458 0.00947 37 13 H 1S -0.04803 -0.04015 -0.00877 0.00698 -0.00593 38 14 H 1S -0.00755 0.00383 0.00011 0.03904 0.00607 39 15 O 1S 0.00784 -0.00186 0.01497 0.01123 0.00604 40 1PX -0.02160 0.01395 -0.05875 0.06308 0.05669 41 1PY -0.00213 0.00240 -0.00961 0.04063 0.03691 42 1PZ 0.01831 -0.00590 0.03973 0.01403 0.00606 43 16 H 1S -0.01473 0.01016 0.01943 -0.01128 -0.02005 44 17 H 1S 0.00430 -0.00168 -0.00155 -0.00024 0.00793 45 18 S 1S 0.00483 -0.00338 0.01049 -0.00198 0.00278 46 1PX -0.00762 0.00488 -0.00397 0.02294 0.02482 47 1PY -0.00417 -0.00130 -0.00860 -0.00315 0.00975 48 1PZ -0.00265 -0.00082 -0.00574 -0.00964 -0.01070 49 1D 0 0.00079 0.00034 0.00228 0.00469 0.00561 50 1D+1 0.00170 -0.00031 -0.00060 -0.00441 -0.00777 51 1D-1 0.00261 -0.00065 0.00557 0.00371 0.00195 52 1D+2 0.00516 -0.00221 0.00385 -0.01087 -0.01217 53 1D-2 -0.00129 0.00081 -0.00136 0.00937 0.00926 54 19 O 1S 0.00143 -0.00053 0.00027 -0.00287 -0.00361 55 1PX -0.00211 -0.00033 0.00172 -0.00124 -0.00012 56 1PY 0.00183 -0.00006 0.01068 -0.00088 -0.00648 57 1PZ -0.00132 0.00079 0.00331 0.00881 0.01210 11 12 13 14 15 11 1PY 0.98162 12 1PZ 0.00281 1.03934 13 4 C 1S -0.48619 -0.01096 1.08018 14 1PX 0.08957 -0.08780 -0.00894 0.91945 15 1PY -0.61818 -0.04012 0.00263 0.01674 0.94696 16 1PZ -0.04099 0.63216 -0.00198 -0.00741 0.00292 17 5 C 1S 0.01139 0.00053 0.29887 -0.37310 -0.29068 18 1PX 0.02099 0.00021 0.39505 -0.32671 -0.35364 19 1PY 0.02077 -0.00254 0.30200 -0.33811 -0.16348 20 1PZ 0.00314 0.00789 0.08068 -0.18481 -0.09923 21 6 C 1S 0.00844 0.00300 -0.00349 -0.00079 0.00212 22 1PX 0.01252 0.05212 -0.01912 0.00368 0.02326 23 1PY -0.01195 0.02051 -0.00177 -0.00635 0.00608 24 1PZ 0.01309 -0.31826 -0.00409 -0.00107 0.00330 25 7 H 1S -0.02217 0.02081 -0.00077 0.00705 0.00605 26 8 H 1S 0.02556 -0.00817 0.00710 -0.00746 0.00290 27 9 H 1S -0.00201 0.00382 0.04574 -0.00518 0.06095 28 10 C 1S 0.25538 0.04254 -0.00803 0.00163 -0.00986 29 1PX -0.37067 -0.10821 0.01731 0.00808 0.03351 30 1PY -0.18803 -0.05397 0.01548 -0.02076 0.01985 31 1PZ -0.06109 0.13891 -0.00954 -0.00332 -0.00709 32 11 C 1S 0.02054 -0.00073 0.25085 0.40488 -0.16256 33 1PX -0.03137 0.00391 -0.44749 -0.54163 0.28227 34 1PY 0.03246 0.00506 0.19062 0.27956 -0.02096 35 1PZ -0.00525 -0.05018 -0.08270 -0.13632 0.04130 36 12 H 1S -0.06099 -0.00057 -0.01273 0.02395 0.00394 37 13 H 1S -0.00299 -0.00129 0.04727 -0.04640 -0.03883 38 14 H 1S -0.05104 0.01663 0.00518 0.00523 -0.01417 39 15 O 1S 0.01769 0.03138 -0.01025 -0.00981 -0.00582 40 1PX 0.05015 0.02375 0.01593 0.01912 0.00924 41 1PY 0.03723 0.01612 0.01971 0.02098 -0.00800 42 1PZ 0.01499 0.00900 -0.01173 -0.00671 -0.01880 43 16 H 1S -0.00481 -0.01403 0.03722 -0.00972 0.04983 44 17 H 1S -0.00251 -0.06867 0.00871 0.00667 -0.00467 45 18 S 1S 0.00438 -0.00057 -0.00083 -0.00553 -0.00834 46 1PX 0.00928 -0.02524 -0.01715 -0.02844 -0.00632 47 1PY -0.00919 -0.05110 0.01507 0.02369 0.00694 48 1PZ 0.01378 0.05060 -0.01133 -0.02337 0.01074 49 1D 0 0.00117 -0.01022 -0.00013 -0.00171 -0.00348 50 1D+1 -0.01117 -0.00950 0.00970 0.01154 -0.00333 51 1D-1 0.00343 0.00221 0.00406 0.00634 -0.00768 52 1D+2 -0.00311 0.00347 0.01454 0.02952 -0.00552 53 1D-2 0.01240 0.01544 -0.00634 -0.00428 0.00057 54 19 O 1S -0.00430 -0.00284 0.00850 0.01368 -0.00133 55 1PX 0.00936 0.02109 -0.02233 -0.03133 0.01198 56 1PY -0.00144 0.01795 -0.01924 -0.02222 0.00323 57 1PZ 0.00519 -0.01284 -0.00969 -0.01613 -0.00445 16 17 18 19 20 16 1PZ 0.96085 17 5 C 1S -0.08022 1.10866 18 1PX -0.18387 0.00903 0.98523 19 1PY -0.10068 -0.06747 -0.01351 1.07186 20 1PZ 0.61495 -0.00367 -0.01085 -0.00010 1.04080 21 6 C 1S 0.00061 0.29227 -0.44301 0.20192 -0.06262 22 1PX 0.00268 0.45466 -0.50040 0.27123 -0.17866 23 1PY -0.00062 -0.18492 0.27297 -0.01100 0.00777 24 1PZ 0.00188 0.06410 -0.17811 0.00814 0.64454 25 7 H 1S -0.05608 0.00061 0.00031 0.00047 -0.00155 26 8 H 1S -0.00183 0.04398 -0.05674 0.02698 -0.00814 27 9 H 1S 0.00139 0.00870 -0.00113 0.00405 0.00057 28 10 C 1S -0.01660 0.01974 0.02397 0.02072 0.00218 29 1PX -0.01745 -0.03188 -0.03790 -0.03216 -0.01540 30 1PY 0.01785 -0.02335 -0.02735 -0.02046 -0.00273 31 1PZ -0.01168 -0.00052 -0.00054 -0.00020 -0.00167 32 11 C 1S 0.04394 -0.01940 -0.01910 0.00721 -0.00356 33 1PX -0.13846 0.02919 0.02864 0.02106 0.00690 34 1PY 0.02167 0.01563 -0.00735 -0.00527 -0.00335 35 1PZ 0.15338 0.00998 0.01713 0.00349 -0.04450 36 12 H 1S 0.00482 0.56960 0.09973 -0.79148 -0.02428 37 13 H 1S -0.01046 -0.01934 0.01718 -0.01126 0.00263 38 14 H 1S -0.01171 -0.01532 -0.01480 -0.01763 0.01504 39 15 O 1S 0.01023 0.00439 0.00509 0.00488 0.00602 40 1PX -0.05191 0.00046 0.00185 0.00027 -0.00466 41 1PY 0.00284 0.00328 0.00331 -0.00012 -0.00353 42 1PZ 0.03989 0.00072 0.00213 0.00357 -0.00316 43 16 H 1S 0.02280 -0.00691 -0.00857 -0.00763 0.00054 44 17 H 1S 0.04745 0.01661 0.02784 0.01720 -0.06377 45 18 S 1S 0.02919 0.00845 0.00918 0.00465 0.00975 46 1PX 0.01870 -0.01753 -0.01007 -0.00823 -0.03922 47 1PY -0.01008 -0.01268 -0.01290 -0.01046 -0.02781 48 1PZ -0.01393 0.02609 0.02328 0.01397 0.04853 49 1D 0 0.01017 -0.00301 -0.00135 -0.00209 -0.01298 50 1D+1 -0.00118 -0.00796 -0.00764 -0.00436 -0.00791 51 1D-1 0.01145 -0.00227 -0.00194 -0.00085 -0.00245 52 1D+2 -0.00480 0.00034 -0.00318 -0.00143 0.00203 53 1D-2 -0.00781 0.00595 0.00483 0.00433 0.01072 54 19 O 1S -0.00484 -0.00199 -0.00310 -0.00139 -0.00088 55 1PX 0.00014 0.01533 0.01438 0.00897 0.02363 56 1PY 0.00205 0.00568 0.00542 0.00547 0.01295 57 1PZ 0.01803 -0.00499 -0.00214 -0.00236 -0.01229 21 22 23 24 25 21 6 C 1S 1.10539 22 1PX -0.05737 1.02311 23 1PY -0.03989 0.04429 1.00389 24 1PZ -0.01189 0.00977 0.00865 0.97838 25 7 H 1S -0.00185 -0.00706 -0.00306 0.03699 0.86394 26 8 H 1S -0.01830 -0.00141 -0.01905 -0.00069 0.00497 27 9 H 1S 0.04404 -0.00619 0.06317 0.00354 0.00433 28 10 C 1S 0.00423 0.00054 -0.00102 0.01041 0.53379 29 1PX -0.00646 -0.00382 -0.00175 0.01324 0.32453 30 1PY -0.00705 -0.00065 -0.00136 -0.01425 -0.07830 31 1PZ -0.00171 -0.00271 -0.00032 0.00755 0.74988 32 11 C 1S 0.02445 0.03456 -0.01274 0.01121 0.00512 33 1PX -0.03564 -0.05131 0.02022 0.00453 0.00380 34 1PY 0.00893 0.01514 -0.00490 0.00849 0.01213 35 1PZ -0.00854 -0.00924 0.00533 -0.02059 0.00429 36 12 H 1S -0.01551 -0.01526 0.00309 -0.00143 0.00060 37 13 H 1S 0.57068 -0.62508 -0.48081 -0.12807 -0.00009 38 14 H 1S 0.00444 0.00636 -0.00068 0.00187 -0.00071 39 15 O 1S -0.00040 0.00026 0.00057 -0.00774 0.02384 40 1PX 0.00269 -0.00406 -0.00108 0.03596 -0.03264 41 1PY 0.00181 0.00067 -0.00041 0.00596 0.00112 42 1PZ 0.00072 0.00549 0.00066 -0.02564 -0.08140 43 16 H 1S -0.00133 0.00081 0.00188 -0.01486 0.00313 44 17 H 1S -0.00100 -0.00043 0.00057 -0.00572 0.02013 45 18 S 1S -0.00101 -0.00028 0.00061 -0.01234 -0.00769 46 1PX 0.00233 0.00290 -0.00030 -0.00116 -0.00760 47 1PY 0.00216 0.00351 -0.00153 0.00827 -0.00637 48 1PZ -0.00550 -0.01080 0.00200 0.00503 -0.02804 49 1D 0 0.00063 0.00148 -0.00003 -0.00314 0.00871 50 1D+1 0.00154 0.00266 -0.00105 0.00115 0.01546 51 1D-1 0.00098 0.00215 -0.00023 -0.00502 -0.00949 52 1D+2 0.00104 0.00250 -0.00069 0.00079 0.01243 53 1D-2 -0.00057 -0.00160 0.00050 0.00205 -0.00071 54 19 O 1S 0.00079 0.00149 -0.00049 0.00122 0.00797 55 1PX -0.00413 -0.00671 0.00217 -0.00262 -0.02563 56 1PY -0.00188 -0.00205 0.00141 -0.00692 0.01092 57 1PZ 0.00059 0.00142 0.00021 -0.00680 -0.00358 26 27 28 29 30 26 8 H 1S 0.84895 27 9 H 1S -0.01302 0.85085 28 10 C 1S -0.00833 -0.01431 1.09747 29 1PX 0.00934 0.01280 -0.04120 0.88280 30 1PY 0.00774 0.01295 0.06811 0.00173 1.05181 31 1PZ 0.00381 0.00344 0.08602 0.13362 -0.08854 32 11 C 1S 0.00549 -0.00839 -0.02891 -0.01677 0.01884 33 1PX -0.00940 0.01279 -0.01451 -0.05311 0.00493 34 1PY 0.00245 -0.00797 -0.02364 -0.01211 0.00629 35 1PZ -0.00121 0.00253 0.01970 0.02861 -0.02150 36 12 H 1S -0.01219 0.00978 -0.00691 0.01147 0.00853 37 13 H 1S -0.01263 -0.01328 0.00580 -0.00851 -0.00470 38 14 H 1S 0.00008 0.00701 0.00763 -0.00376 0.00085 39 15 O 1S 0.00112 -0.00001 0.07894 0.20990 -0.09513 40 1PX -0.00608 -0.00471 -0.27730 -0.29952 0.21036 41 1PY -0.00150 -0.00369 0.06934 0.13402 0.07488 42 1PZ 0.00353 0.00102 0.25462 0.45694 -0.19468 43 16 H 1S -0.00246 0.02120 0.52456 -0.15789 0.77997 44 17 H 1S 0.00091 0.00024 0.00641 0.01057 -0.01207 45 18 S 1S 0.00077 -0.00086 0.04890 0.07555 -0.02084 46 1PX -0.00150 0.00124 -0.01360 0.00389 -0.00828 47 1PY -0.00082 -0.00023 0.02518 -0.04482 0.05374 48 1PZ -0.00137 -0.00257 -0.02271 -0.04970 0.02474 49 1D 0 0.00017 0.00035 0.00888 0.02730 -0.01724 50 1D+1 0.00074 0.00088 -0.00364 -0.01069 0.00658 51 1D-1 0.00060 -0.00006 0.01481 0.04025 -0.02449 52 1D+2 0.00115 -0.00053 0.00382 0.01431 -0.00993 53 1D-2 -0.00054 -0.00103 -0.00711 0.00592 -0.00520 54 19 O 1S 0.00044 0.00019 -0.00092 -0.00422 0.00050 55 1PX -0.00087 -0.00106 0.01183 0.01062 0.00413 56 1PY 0.00065 0.00089 0.01000 0.04796 -0.03678 57 1PZ -0.00032 0.00020 0.00632 0.02632 -0.00935 31 32 33 34 35 31 1PZ 0.98540 32 11 C 1S 0.02188 1.13495 33 1PX 0.03381 0.06513 1.09450 34 1PY 0.02570 0.00906 0.04410 1.17771 35 1PZ -0.04040 -0.01142 -0.00740 0.02450 1.20428 36 12 H 1S -0.00002 -0.01350 0.01533 -0.00824 0.00400 37 13 H 1S -0.00079 -0.00763 0.01356 -0.00400 0.00322 38 14 H 1S 0.00355 0.50831 0.03922 -0.78981 -0.24761 39 15 O 1S -0.19001 0.01853 0.03119 0.00227 -0.02710 40 1PX 0.40570 0.01720 0.01621 -0.00165 -0.01334 41 1PY -0.10751 0.03242 0.04685 0.06954 -0.02708 42 1PZ -0.30321 -0.02058 -0.02864 -0.03108 -0.00055 43 16 H 1S -0.21494 0.00709 -0.00115 -0.00241 -0.00138 44 17 H 1S -0.00473 0.50313 0.18988 0.04633 0.80058 45 18 S 1S -0.07740 0.07582 0.13547 0.11142 -0.08935 46 1PX 0.00194 -0.26544 -0.28234 -0.28407 0.28958 47 1PY 0.01487 -0.17112 -0.23597 -0.07949 0.19375 48 1PZ 0.02339 0.24665 0.35597 0.27695 -0.17827 49 1D 0 -0.01734 -0.05090 -0.05763 -0.03603 0.08485 50 1D+1 0.01329 -0.05763 -0.08941 -0.07930 0.01980 51 1D-1 -0.03208 -0.03023 -0.04912 -0.02259 0.01364 52 1D+2 -0.00866 0.04003 0.02283 0.07912 -0.05061 53 1D-2 -0.00220 0.07070 0.09217 0.05553 -0.08515 54 19 O 1S 0.00531 0.00238 -0.00938 0.00204 -0.02085 55 1PX -0.01365 0.10312 0.14025 0.11545 -0.06351 56 1PY -0.04131 0.05969 0.05768 0.02134 -0.05953 57 1PZ -0.02167 -0.08496 -0.08247 -0.07994 0.07774 36 37 38 39 40 36 12 H 1S 0.84600 37 13 H 1S -0.01338 0.85396 38 14 H 1S 0.02111 -0.00367 0.81055 39 15 O 1S -0.00142 0.00107 0.01548 1.86893 40 1PX 0.00015 0.00078 0.00770 0.09963 1.59192 41 1PY -0.00052 0.00037 -0.04893 0.11495 0.18593 42 1PZ -0.00326 -0.00020 0.02029 -0.17664 0.25450 43 16 H 1S 0.00750 -0.00037 0.00753 -0.01216 0.00116 44 17 H 1S 0.00214 0.00269 0.05091 -0.00570 -0.00127 45 18 S 1S 0.00002 0.00161 -0.00824 0.00047 0.10953 46 1PX -0.00264 -0.00257 0.00287 -0.08453 0.12949 47 1PY 0.00110 -0.00316 -0.05362 0.24984 0.24343 48 1PZ 0.00333 0.00627 -0.01988 0.02577 0.05972 49 1D 0 -0.00041 -0.00082 -0.01766 -0.04101 -0.03369 50 1D+1 -0.00065 -0.00176 0.02257 0.01484 -0.07552 51 1D-1 -0.00112 -0.00053 -0.00222 -0.04010 0.01325 52 1D+2 -0.00007 -0.00103 -0.02561 -0.02689 -0.14785 53 1D-2 -0.00024 0.00123 0.01093 -0.03825 0.03870 54 19 O 1S -0.00012 -0.00077 0.00614 0.01589 -0.04382 55 1PX 0.00202 0.00405 -0.02460 -0.00074 0.08695 56 1PY 0.00006 0.00162 0.03177 -0.10958 -0.08218 57 1PZ -0.00118 -0.00073 -0.00116 -0.03939 0.06841 41 42 43 44 45 41 1PY 1.50208 42 1PZ 0.00582 1.59994 43 16 H 1S -0.00104 -0.00162 0.84578 44 17 H 1S 0.00551 -0.02481 -0.00204 0.79234 45 18 S 1S -0.14223 0.01985 0.01634 0.02732 1.84035 46 1PX 0.32826 0.02339 -0.03697 0.02343 0.00325 47 1PY -0.59260 0.11395 0.09272 0.01164 -0.08880 48 1PZ -0.12596 0.24781 0.03290 0.02357 -0.33113 49 1D 0 0.15280 -0.04243 -0.02055 0.02991 0.07351 50 1D+1 -0.04336 -0.09249 0.00214 -0.02936 -0.03238 51 1D-1 0.05202 0.09378 -0.01313 -0.01152 0.03666 52 1D+2 0.05531 -0.07048 -0.01057 -0.01529 -0.04591 53 1D-2 0.24891 -0.02170 -0.02212 -0.01095 0.02862 54 19 O 1S -0.03369 -0.04133 0.00168 -0.00858 0.08056 55 1PX -0.06483 0.12112 0.01452 0.03207 -0.24155 56 1PY 0.20164 -0.09324 -0.03769 -0.00996 0.04632 57 1PZ 0.09554 0.00369 -0.01043 0.01951 -0.06477 46 47 48 49 50 46 1PX 0.75722 47 1PY 0.02320 0.76005 48 1PZ -0.08701 0.04463 1.06518 49 1D 0 0.01908 -0.04106 -0.05882 0.08210 50 1D+1 0.12712 0.04091 0.09311 0.01497 0.06922 51 1D-1 0.02439 0.05190 -0.05389 0.01851 -0.00915 52 1D+2 0.07115 -0.04777 0.09121 -0.02769 0.02065 53 1D-2 -0.02608 -0.03728 0.01134 0.02089 -0.03091 54 19 O 1S 0.28225 -0.00822 0.21622 -0.00276 0.06026 55 1PX -0.27789 -0.02817 -0.62997 -0.16500 -0.24630 56 1PY 0.00321 0.53261 0.04407 0.05115 -0.01866 57 1PZ -0.54574 0.00472 -0.11773 0.26241 -0.05161 51 52 53 54 55 51 1D-1 0.02823 52 1D+2 -0.00706 0.06768 53 1D-2 0.02918 0.02345 0.10921 54 19 O 1S -0.00661 0.04009 -0.00948 1.88455 55 1PX 0.02000 -0.02337 0.05307 0.21649 1.45467 56 1PY 0.15086 0.08749 0.32565 -0.01120 0.04629 57 1PZ 0.04513 -0.23827 0.02703 0.16156 -0.19693 56 57 56 1PY 1.69398 57 1PZ 0.00373 1.66560 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10545 2 1PX 0.00000 1.05217 3 1PY 0.00000 0.00000 0.99085 4 1PZ 0.00000 0.00000 0.00000 1.01869 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97017 7 1PY 0.00000 1.06330 8 1PZ 0.00000 0.00000 0.98352 9 3 C 1S 0.00000 0.00000 0.00000 1.10305 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98162 12 1PZ 0.00000 1.03934 13 4 C 1S 0.00000 0.00000 1.08018 14 1PX 0.00000 0.00000 0.00000 0.91945 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94696 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96085 17 5 C 1S 0.00000 1.10866 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.07186 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04080 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10539 22 1PX 0.00000 1.02311 23 1PY 0.00000 0.00000 1.00389 24 1PZ 0.00000 0.00000 0.00000 0.97838 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86394 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84895 27 9 H 1S 0.00000 0.85085 28 10 C 1S 0.00000 0.00000 1.09747 29 1PX 0.00000 0.00000 0.00000 0.88280 30 1PY 0.00000 0.00000 0.00000 0.00000 1.05181 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.98540 32 11 C 1S 0.00000 1.13495 33 1PX 0.00000 0.00000 1.09450 34 1PY 0.00000 0.00000 0.00000 1.17771 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.20428 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84600 37 13 H 1S 0.00000 0.85396 38 14 H 1S 0.00000 0.00000 0.81055 39 15 O 1S 0.00000 0.00000 0.00000 1.86893 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59192 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50208 42 1PZ 0.00000 1.59994 43 16 H 1S 0.00000 0.00000 0.84578 44 17 H 1S 0.00000 0.00000 0.00000 0.79234 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.84035 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.75722 47 1PY 0.00000 0.76005 48 1PZ 0.00000 0.00000 1.06518 49 1D 0 0.00000 0.00000 0.00000 0.08210 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.06922 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02823 52 1D+2 0.00000 0.06768 53 1D-2 0.00000 0.00000 0.10921 54 19 O 1S 0.00000 0.00000 0.00000 1.88455 55 1PX 0.00000 0.00000 0.00000 0.00000 1.45467 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.69398 57 1PZ 0.00000 1.66560 Gross orbital populations: 1 1 1 C 1S 1.10545 2 1PX 1.05217 3 1PY 0.99085 4 1PZ 1.01869 5 2 C 1S 1.10614 6 1PX 0.97017 7 1PY 1.06330 8 1PZ 0.98352 9 3 C 1S 1.10305 10 1PX 0.97875 11 1PY 0.98162 12 1PZ 1.03934 13 4 C 1S 1.08018 14 1PX 0.91945 15 1PY 0.94696 16 1PZ 0.96085 17 5 C 1S 1.10866 18 1PX 0.98523 19 1PY 1.07186 20 1PZ 1.04080 21 6 C 1S 1.10539 22 1PX 1.02311 23 1PY 1.00389 24 1PZ 0.97838 25 7 H 1S 0.86394 26 8 H 1S 0.84895 27 9 H 1S 0.85085 28 10 C 1S 1.09747 29 1PX 0.88280 30 1PY 1.05181 31 1PZ 0.98540 32 11 C 1S 1.13495 33 1PX 1.09450 34 1PY 1.17771 35 1PZ 1.20428 36 12 H 1S 0.84600 37 13 H 1S 0.85396 38 14 H 1S 0.81055 39 15 O 1S 1.86893 40 1PX 1.59192 41 1PY 1.50208 42 1PZ 1.59994 43 16 H 1S 0.84578 44 17 H 1S 0.79234 45 18 S 1S 1.84035 46 1PX 0.75722 47 1PY 0.76005 48 1PZ 1.06518 49 1D 0 0.08210 50 1D+1 0.06922 51 1D-1 0.02823 52 1D+2 0.06768 53 1D-2 0.10921 54 19 O 1S 1.88455 55 1PX 1.45467 56 1PY 1.69398 57 1PZ 1.66560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102759 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907440 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110769 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.863943 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848954 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850847 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.017492 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845998 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.853959 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810555 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845778 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.792344 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779232 19 O 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 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.698793 Mulliken charges: 1 1 C -0.167158 2 C -0.123130 3 C -0.102759 4 C 0.092560 5 C -0.206554 6 C -0.110769 7 H 0.136057 8 H 0.151046 9 H 0.149153 10 C -0.017492 11 C -0.611425 12 H 0.154002 13 H 0.146041 14 H 0.189445 15 O -0.562873 16 H 0.154222 17 H 0.207656 18 S 1.220768 19 O -0.698793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016111 2 C 0.026023 3 C -0.102759 4 C 0.092560 5 C -0.052551 6 C 0.035272 10 C 0.272787 11 C -0.214324 15 O -0.562873 18 S 1.220768 19 O -0.698793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1048 Y= -0.8086 Z= -0.5972 Tot= 4.2261 N-N= 3.410681964395D+02 E-N=-6.103368919751D+02 KE=-3.436906807012D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159678 -0.937867 2 O -1.112524 -1.079352 3 O -1.071664 -0.939420 4 O -1.004170 -0.989803 5 O -0.982624 -0.936361 6 O -0.916775 -0.876708 7 O -0.870987 -0.846166 8 O -0.806684 -0.727591 9 O -0.787740 -0.760290 10 O -0.716936 -0.689449 11 O -0.653573 -0.586042 12 O -0.621607 -0.560325 13 O -0.610851 -0.550439 14 O -0.586683 -0.585250 15 O -0.563140 -0.499589 16 O -0.544592 -0.497077 17 O -0.535568 -0.493006 18 O -0.527335 -0.490935 19 O -0.518577 -0.447489 20 O -0.494394 -0.437327 21 O -0.476689 -0.434508 22 O -0.467951 -0.420017 23 O -0.456605 -0.360983 24 O -0.448970 -0.416009 25 O -0.406969 -0.292792 26 O -0.399237 -0.282343 27 O -0.366433 -0.388584 28 O -0.359221 -0.383835 29 O -0.325872 -0.274976 30 V -0.005374 -0.252113 31 V -0.002369 -0.275398 32 V 0.010280 -0.147486 33 V 0.030867 -0.158468 34 V 0.044816 -0.115879 35 V 0.083230 -0.234751 36 V 0.112962 -0.148399 37 V 0.123276 -0.197842 38 V 0.133196 -0.196814 39 V 0.156909 -0.230140 40 V 0.163971 -0.217116 41 V 0.168630 -0.170768 42 V 0.173415 -0.205815 43 V 0.175603 -0.222959 44 V 0.183174 -0.228568 45 V 0.190207 -0.240799 46 V 0.195135 -0.245250 47 V 0.198985 -0.258279 48 V 0.204214 -0.250324 49 V 0.207828 -0.123769 50 V 0.210046 -0.214719 51 V 0.213737 -0.148492 52 V 0.214929 -0.225416 53 V 0.217709 -0.228627 54 V 0.221333 -0.192369 55 V 0.230136 -0.123178 56 V 0.234319 -0.106458 57 V 0.266429 -0.030307 Total kinetic energy from orbitals=-3.436906807012D+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 -0.000030098 0.000028727 0.000157423 2 6 -0.000000149 0.000005086 0.000092432 3 6 0.000014980 -0.000018108 -0.000043800 4 6 -0.000000536 -0.000019980 -0.000108749 5 6 -0.000032341 0.000004087 -0.000060840 6 6 -0.000044618 0.000025870 0.000073920 7 1 0.000004935 0.000001430 -0.000010829 8 1 -0.000003398 0.000003994 0.000022784 9 1 0.000001056 0.000000631 0.000012705 10 6 0.000023781 -0.000018128 -0.000114900 11 6 -0.000007774 -0.000081891 -0.000184584 12 1 -0.000003841 0.000000171 -0.000010275 13 1 -0.000005513 0.000003555 0.000009839 14 1 -0.000003182 -0.000003821 -0.000029914 15 8 -0.000014996 -0.000075296 -0.000184981 16 1 0.000001307 -0.000002393 -0.000012011 17 1 -0.000003183 -0.000022085 -0.000013870 18 16 0.000224831 0.000009568 0.000068564 19 8 -0.000121261 0.000158582 0.000337085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337085 RMS 0.000080504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380817 RMS 0.000118201 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 --- 0.00807 0.01292 0.01455 0.01662 0.02075 Eigenvalues --- 0.02090 0.02098 0.02106 0.02115 0.02116 Eigenvalues --- 0.02125 0.04327 0.06443 0.06661 0.06847 Eigenvalues --- 0.07359 0.09978 0.11084 0.11501 0.11781 Eigenvalues --- 0.14862 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19102 0.22000 0.22286 0.22789 0.23272 Eigenvalues --- 0.23730 0.24631 0.31227 0.32417 0.32738 Eigenvalues --- 0.32950 0.33014 0.33089 0.34877 0.34892 Eigenvalues --- 0.34986 0.35011 0.36414 0.39034 0.40283 Eigenvalues --- 0.41566 0.44306 0.45366 0.45860 0.46123 Eigenvalues --- 0.90154 RFO step: Lambda=-5.93352723D-05 EMin= 8.06752263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01271621 RMS(Int)= 0.00010002 Iteration 2 RMS(Cart)= 0.00012221 RMS(Int)= 0.00001526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 -0.00003 0.00000 -0.00019 -0.00018 2.63918 R2 2.64443 0.00001 0.00000 -0.00015 -0.00014 2.64429 R3 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.64564 -0.00002 0.00000 0.00001 0.00000 2.64564 R5 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 R6 2.66312 0.00000 0.00000 0.00038 0.00037 2.66349 R7 2.83931 0.00002 0.00000 -0.00021 -0.00020 2.83911 R8 2.65379 0.00005 0.00000 0.00024 0.00024 2.65403 R9 2.80162 0.00006 0.00000 0.00068 0.00068 2.80230 R10 2.63813 0.00007 0.00000 0.00009 0.00009 2.63822 R11 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R12 2.05850 0.00000 0.00000 0.00000 0.00000 2.05851 R13 2.09139 -0.00001 0.00000 -0.00002 -0.00002 2.09136 R14 2.70723 0.00001 0.00000 -0.00025 -0.00024 2.70699 R15 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R16 2.08895 0.00001 0.00000 0.00003 0.00003 2.08898 R17 2.10087 -0.00002 0.00000 -0.00005 -0.00005 2.10083 R18 3.48245 -0.00003 0.00000 0.00015 0.00015 3.48259 R19 3.17869 -0.00006 0.00000 -0.00048 -0.00048 3.17822 R20 2.76562 0.00011 0.00000 0.00013 0.00013 2.76575 A1 2.09386 -0.00001 0.00000 -0.00026 -0.00026 2.09360 A2 2.09446 0.00000 0.00000 0.00010 0.00010 2.09456 A3 2.09485 0.00001 0.00000 0.00015 0.00015 2.09500 A4 2.09673 0.00001 0.00000 0.00033 0.00032 2.09706 A5 2.09203 0.00000 0.00000 -0.00014 -0.00014 2.09189 A6 2.09442 -0.00001 0.00000 -0.00018 -0.00018 2.09424 A7 2.09506 0.00004 0.00000 0.00012 0.00012 2.09518 A8 2.11540 -0.00008 0.00000 -0.00157 -0.00155 2.11386 A9 2.07184 0.00004 0.00000 0.00155 0.00152 2.07336 A10 2.08465 -0.00004 0.00000 -0.00068 -0.00068 2.08397 A11 2.09099 -0.00021 0.00000 0.00147 0.00143 2.09242 A12 2.10744 0.00025 0.00000 -0.00090 -0.00089 2.10655 A13 2.09725 -0.00002 0.00000 0.00043 0.00042 2.09768 A14 2.09479 0.00002 0.00000 -0.00019 -0.00020 2.09460 A15 2.09112 0.00000 0.00000 -0.00027 -0.00027 2.09085 A16 2.09876 0.00002 0.00000 0.00000 0.00000 2.09876 A17 2.09265 -0.00001 0.00000 -0.00004 -0.00004 2.09262 A18 2.09178 0.00000 0.00000 0.00003 0.00003 2.09181 A19 1.96479 -0.00008 0.00000 -0.00023 -0.00023 1.96456 A20 1.90022 0.00034 0.00000 0.00186 0.00182 1.90204 A21 1.97939 -0.00006 0.00000 -0.00052 -0.00050 1.97889 A22 1.91485 -0.00021 0.00000 -0.00133 -0.00132 1.91353 A23 1.90255 0.00003 0.00000 -0.00025 -0.00026 1.90229 A24 1.79396 -0.00001 0.00000 0.00050 0.00051 1.79447 A25 1.96843 0.00007 0.00000 0.00021 0.00022 1.96865 A26 1.92779 -0.00022 0.00000 -0.00212 -0.00211 1.92568 A27 1.95611 0.00027 0.00000 0.00419 0.00414 1.96026 A28 1.82618 0.00003 0.00000 -0.00072 -0.00073 1.82546 A29 1.87729 -0.00001 0.00000 0.00046 0.00048 1.87776 A30 1.90235 -0.00017 0.00000 -0.00241 -0.00240 1.89995 A31 2.09422 -0.00027 0.00000 -0.00145 -0.00151 2.09271 A32 1.77171 0.00009 0.00000 0.00090 0.00081 1.77252 A33 1.80690 -0.00023 0.00000 -0.00170 -0.00169 1.80521 A34 1.91600 -0.00008 0.00000 -0.00246 -0.00244 1.91356 D1 -0.00920 -0.00008 0.00000 -0.00356 -0.00356 -0.01277 D2 3.12860 -0.00002 0.00000 -0.00100 -0.00101 3.12759 D3 3.13766 -0.00005 0.00000 -0.00209 -0.00209 3.13557 D4 -0.00772 0.00001 0.00000 0.00046 0.00046 -0.00726 D5 0.00662 0.00005 0.00000 0.00230 0.00230 0.00891 D6 -3.13526 0.00002 0.00000 0.00091 0.00091 -3.13435 D7 -3.14025 0.00001 0.00000 0.00083 0.00083 -3.13942 D8 0.00105 -0.00001 0.00000 -0.00056 -0.00055 0.00050 D9 0.00249 0.00002 0.00000 0.00049 0.00049 0.00299 D10 3.09838 0.00007 0.00000 0.00302 0.00302 3.10140 D11 -3.13530 -0.00004 0.00000 -0.00207 -0.00207 -3.13737 D12 -0.03942 0.00001 0.00000 0.00046 0.00046 -0.03896 D13 0.00676 0.00008 0.00000 0.00381 0.00381 0.01057 D14 -3.11877 0.00019 0.00000 0.01186 0.01186 -3.10691 D15 -3.09026 0.00003 0.00000 0.00142 0.00142 -3.08883 D16 0.06739 0.00014 0.00000 0.00947 0.00947 0.07686 D17 1.94090 -0.00011 0.00000 -0.01311 -0.01310 1.92779 D18 -2.21503 -0.00020 0.00000 -0.01365 -0.01365 -2.22868 D19 -0.22956 -0.00004 0.00000 -0.01217 -0.01217 -0.24173 D20 -1.24581 -0.00006 0.00000 -0.01065 -0.01065 -1.25645 D21 0.88145 -0.00015 0.00000 -0.01118 -0.01119 0.87026 D22 2.86692 0.00002 0.00000 -0.00971 -0.00971 2.85721 D23 -0.00936 -0.00011 0.00000 -0.00507 -0.00508 -0.01444 D24 3.13819 0.00000 0.00000 0.00058 0.00058 3.13876 D25 3.11602 -0.00023 0.00000 -0.01318 -0.01317 3.10285 D26 -0.01962 -0.00012 0.00000 -0.00752 -0.00752 -0.02713 D27 -2.90356 -0.00008 0.00000 0.00348 0.00349 -2.90007 D28 1.34308 -0.00001 0.00000 0.00565 0.00565 1.34873 D29 -0.78182 0.00017 0.00000 0.00735 0.00737 -0.77445 D30 0.25430 0.00005 0.00000 0.01164 0.01164 0.26595 D31 -1.78224 0.00011 0.00000 0.01381 0.01380 -1.76844 D32 2.37604 0.00029 0.00000 0.01550 0.01552 2.39156 D33 0.00272 0.00005 0.00000 0.00204 0.00205 0.00476 D34 -3.13859 0.00007 0.00000 0.00343 0.00343 -3.13516 D35 3.13837 -0.00006 0.00000 -0.00360 -0.00359 3.13477 D36 -0.00294 -0.00004 0.00000 -0.00221 -0.00221 -0.00515 D37 -1.05560 0.00002 0.00000 -0.00737 -0.00734 -1.06294 D38 1.10170 0.00000 0.00000 -0.00729 -0.00729 1.09441 D39 3.12374 -0.00007 0.00000 -0.00789 -0.00788 3.11586 D40 0.54629 -0.00025 0.00000 -0.02027 -0.02027 0.52602 D41 2.53318 -0.00037 0.00000 -0.02317 -0.02318 2.51000 D42 2.71953 0.00002 0.00000 -0.01689 -0.01689 2.70264 D43 -1.57676 -0.00011 0.00000 -0.01980 -0.01980 -1.59656 D44 -1.59312 -0.00003 0.00000 -0.01868 -0.01867 -1.61179 D45 0.39377 -0.00016 0.00000 -0.02158 -0.02158 0.37219 D46 0.34483 0.00014 0.00000 0.02006 0.02006 0.36489 D47 -1.55901 0.00038 0.00000 0.02240 0.02241 -1.53660 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.076539 0.001800 NO RMS Displacement 0.012711 0.001200 NO Predicted change in Energy=-2.996434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802663 0.994399 0.010269 2 6 0 -0.737254 1.877583 0.198304 3 6 0 0.557445 1.384730 0.400510 4 6 0 0.789671 -0.005424 0.411230 5 6 0 -0.285114 -0.885635 0.204952 6 6 0 -1.573889 -0.386070 0.008600 7 1 0 2.135439 2.317755 1.582544 8 1 0 -2.809249 1.380028 -0.141145 9 1 0 -0.915113 2.952343 0.186252 10 6 0 1.727144 2.315025 0.553916 11 6 0 2.154493 -0.524612 0.669574 12 1 0 -0.116596 -1.960793 0.208602 13 1 0 -2.404497 -1.073919 -0.144898 14 1 0 2.260878 -1.595020 0.414806 15 8 0 2.752273 1.930797 -0.369917 16 1 0 1.502422 3.357923 0.252126 17 1 0 2.389444 -0.470337 1.754816 18 16 0 3.444152 0.401378 -0.266180 19 8 0 4.577069 0.435781 0.659752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396592 0.000000 3 C 2.423790 1.400012 0.000000 4 C 2.807243 2.433629 1.409459 0.000000 5 C 2.423919 2.799972 2.429548 1.404451 0.000000 6 C 1.399298 2.420758 2.798556 2.427637 1.396088 7 H 4.442068 3.219042 2.181239 2.929203 4.244825 8 H 1.088508 2.157765 3.409991 3.895744 3.409438 9 H 2.156910 1.089445 2.161422 3.421300 3.889386 10 C 3.807774 2.528057 1.502390 2.506731 3.796732 11 C 4.289658 3.788777 2.503706 1.482915 2.509560 12 H 3.408126 3.888245 3.418141 2.164681 1.088291 13 H 2.159681 3.407176 3.887869 3.413746 2.156300 14 H 4.835402 4.592890 3.432317 2.165936 2.651290 15 O 4.665707 3.535887 2.389355 2.865476 4.181923 16 H 4.070421 2.685228 2.192827 3.441720 4.604920 17 H 4.771023 4.208526 2.937965 2.140243 3.118944 18 S 5.287454 4.458596 3.121624 2.769593 3.973134 19 O 6.436992 5.525736 4.138247 3.821101 5.059032 6 7 8 9 10 6 C 0.000000 7 H 4.852534 0.000000 8 H 2.160472 5.319809 0.000000 9 H 3.407425 3.414411 2.483368 0.000000 10 C 4.300012 1.106701 4.683608 2.742786 0.000000 11 C 3.789052 2.985452 5.378071 4.663185 2.873942 12 H 2.154869 5.026465 4.305089 4.977654 4.669179 13 H 1.089315 5.924400 2.487106 4.305660 5.389224 14 H 4.041287 4.085236 5.904759 5.551366 3.948756 15 O 4.922076 2.083824 5.593407 3.847414 1.432476 16 H 4.851853 1.803517 4.759962 2.452205 1.108699 17 H 4.331787 2.804934 5.834803 5.009514 3.104681 18 S 5.086877 2.966987 6.330751 5.071027 2.698651 19 O 6.239690 3.217907 7.489375 6.059815 3.415382 11 12 13 14 15 11 C 0.000000 12 H 2.726344 0.000000 13 H 4.663634 2.479112 0.000000 14 H 1.105440 2.414268 4.727635 0.000000 15 O 2.732566 4.869247 5.972539 3.645360 0.000000 16 H 3.958982 5.559843 5.921391 5.013319 1.996435 17 H 1.111710 3.300374 5.191829 1.754158 3.226699 18 S 1.842909 4.299325 6.033067 2.418571 1.681839 19 O 2.606018 5.289385 7.188109 3.090129 2.573942 16 17 18 19 16 H 0.000000 17 H 4.207192 0.000000 18 S 3.574929 2.440640 0.000000 19 O 4.261283 2.608816 1.463569 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 -3.163648 0.439227 -0.133266 2 6 0 -2.066658 1.278312 0.074140 3 6 0 -0.787614 0.734775 0.243396 4 6 0 -0.603145 -0.661925 0.201254 5 6 0 -1.709590 -1.497058 -0.024166 6 6 0 -2.982424 -0.947230 -0.187399 7 1 0 0.833642 1.570011 1.439938 8 1 0 -4.157918 0.864047 -0.258979 9 1 0 -2.207637 2.358213 0.102940 10 6 0 0.414855 1.618637 0.416688 11 6 0 0.745655 -1.236191 0.424844 12 1 0 -1.578048 -2.576733 -0.061267 13 1 0 -3.837699 -1.600450 -0.355969 14 1 0 0.812589 -2.299593 0.130402 15 8 0 1.416562 1.233787 -0.532239 16 1 0 0.222949 2.678868 0.155352 17 1 0 0.993565 -1.229520 1.508539 18 16 0 2.056573 -0.320990 -0.491788 19 8 0 3.199538 -0.358823 0.421576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4201876 0.6901615 0.5681831 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 341.0600159519 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000261 0.000330 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) = -0.788796367202E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000033755 0.000003607 -0.000090029 2 6 -0.000001356 0.000052803 0.000200498 3 6 0.000156654 -0.000245407 -0.000172222 4 6 0.000016502 0.000108579 0.000144899 5 6 -0.000017406 0.000014830 0.000300062 6 6 0.000004626 -0.000026512 0.000027396 7 1 -0.000039333 0.000028737 0.000115282 8 1 -0.000004560 -0.000001376 0.000049153 9 1 0.000001855 0.000011973 -0.000035280 10 6 0.000101262 0.000022938 0.000056013 11 6 -0.000077630 0.000046586 -0.000458869 12 1 0.000020898 -0.000000937 -0.000144912 13 1 0.000012625 -0.000003401 -0.000029076 14 1 -0.000048618 0.000067798 -0.000149212 15 8 -0.000135187 -0.000188741 -0.000362853 16 1 0.000021418 0.000000690 -0.000056543 17 1 -0.000014206 -0.000013413 0.000156758 18 16 -0.000095522 0.000056604 0.000101079 19 8 0.000131733 0.000064641 0.000347856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458869 RMS 0.000130778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323563 RMS 0.000086256 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= -4.81D-05 DEPred=-3.00D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 5.0454D-01 2.2548D-01 Trust test= 1.60D+00 RLast= 7.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00243 0.01326 0.01462 0.01664 0.02034 Eigenvalues --- 0.02096 0.02104 0.02113 0.02115 0.02125 Eigenvalues --- 0.02457 0.04198 0.06448 0.06736 0.06993 Eigenvalues --- 0.07496 0.10031 0.11070 0.11513 0.11832 Eigenvalues --- 0.14881 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19194 0.22001 0.22198 0.22792 0.23251 Eigenvalues --- 0.23648 0.24670 0.31252 0.32482 0.32738 Eigenvalues --- 0.32955 0.33088 0.33595 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36439 0.39030 0.40442 Eigenvalues --- 0.41680 0.44360 0.45366 0.45861 0.46126 Eigenvalues --- 0.90342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.28910736D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64391 -1.64391 Iteration 1 RMS(Cart)= 0.03122245 RMS(Int)= 0.00063283 Iteration 2 RMS(Cart)= 0.00074571 RMS(Int)= 0.00015133 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 0.00004 -0.00030 0.00022 -0.00006 2.63912 R2 2.64429 0.00003 -0.00024 -0.00005 -0.00023 2.64406 R3 2.05698 0.00000 0.00001 -0.00003 -0.00002 2.05696 R4 2.64564 0.00003 0.00001 0.00027 0.00025 2.64589 R5 2.05875 0.00001 0.00000 0.00009 0.00009 2.05884 R6 2.66349 -0.00020 0.00061 -0.00065 -0.00006 2.66343 R7 2.83911 0.00003 -0.00034 -0.00028 -0.00057 2.83853 R8 2.65403 -0.00004 0.00039 -0.00024 0.00013 2.65415 R9 2.80230 -0.00022 0.00111 -0.00098 0.00013 2.80243 R10 2.63822 -0.00001 0.00015 -0.00027 -0.00009 2.63813 R11 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R12 2.05851 0.00000 0.00000 -0.00003 -0.00002 2.05848 R13 2.09136 0.00009 -0.00004 0.00077 0.00072 2.09209 R14 2.70699 0.00006 -0.00039 -0.00010 -0.00042 2.70657 R15 2.09514 0.00001 0.00000 0.00009 0.00010 2.09523 R16 2.08898 -0.00004 0.00005 -0.00031 -0.00026 2.08872 R17 2.10083 0.00015 -0.00008 0.00126 0.00118 2.10201 R18 3.48259 -0.00017 0.00024 -0.00135 -0.00120 3.48140 R19 3.17822 -0.00011 -0.00079 -0.00116 -0.00197 3.17624 R20 2.76575 0.00032 0.00021 0.00084 0.00105 2.76679 A1 2.09360 -0.00002 -0.00043 -0.00028 -0.00069 2.09291 A2 2.09456 0.00001 0.00016 0.00015 0.00030 2.09486 A3 2.09500 0.00001 0.00025 0.00014 0.00038 2.09539 A4 2.09706 -0.00001 0.00053 0.00031 0.00077 2.09783 A5 2.09189 0.00001 -0.00023 -0.00021 -0.00041 2.09148 A6 2.09424 0.00001 -0.00030 -0.00011 -0.00037 2.09386 A7 2.09518 0.00000 0.00020 -0.00023 0.00001 2.09519 A8 2.11386 -0.00006 -0.00255 -0.00200 -0.00428 2.10957 A9 2.07336 0.00006 0.00250 0.00216 0.00435 2.07771 A10 2.08397 0.00007 -0.00112 -0.00007 -0.00116 2.08281 A11 2.09242 -0.00010 0.00235 0.00298 0.00496 2.09738 A12 2.10655 0.00004 -0.00146 -0.00285 -0.00406 2.10249 A13 2.09768 -0.00001 0.00070 0.00054 0.00117 2.09884 A14 2.09460 0.00001 -0.00032 -0.00017 -0.00047 2.09413 A15 2.09085 0.00000 -0.00045 -0.00025 -0.00067 2.09018 A16 2.09876 -0.00002 0.00000 -0.00026 -0.00024 2.09852 A17 2.09262 0.00002 -0.00006 0.00030 0.00023 2.09285 A18 2.09181 0.00000 0.00005 -0.00004 0.00001 2.09181 A19 1.96456 -0.00005 -0.00037 0.00053 0.00013 1.96469 A20 1.90204 0.00009 0.00300 -0.00079 0.00193 1.90397 A21 1.97889 -0.00002 -0.00083 -0.00094 -0.00162 1.97727 A22 1.91353 0.00000 -0.00217 0.00252 0.00042 1.91396 A23 1.90229 0.00001 -0.00042 0.00007 -0.00038 1.90192 A24 1.79447 -0.00003 0.00084 -0.00143 -0.00048 1.79399 A25 1.96865 -0.00001 0.00036 -0.00263 -0.00214 1.96651 A26 1.92568 -0.00018 -0.00347 -0.00196 -0.00527 1.92041 A27 1.96026 0.00021 0.00681 0.00575 0.01202 1.97227 A28 1.82546 0.00008 -0.00120 0.00098 -0.00030 1.82516 A29 1.87776 -0.00005 0.00078 -0.00162 -0.00061 1.87716 A30 1.89995 -0.00007 -0.00395 -0.00083 -0.00469 1.89526 A31 2.09271 -0.00018 -0.00248 -0.00184 -0.00490 2.08781 A32 1.77252 0.00004 0.00133 0.00138 0.00183 1.77435 A33 1.80521 -0.00009 -0.00278 -0.00027 -0.00289 1.80232 A34 1.91356 0.00003 -0.00402 -0.00002 -0.00388 1.90968 D1 -0.01277 0.00001 -0.00585 0.00365 -0.00222 -0.01498 D2 3.12759 -0.00002 -0.00165 -0.00321 -0.00490 3.12270 D3 3.13557 0.00000 -0.00344 0.00222 -0.00122 3.13435 D4 -0.00726 -0.00003 0.00076 -0.00465 -0.00390 -0.01116 D5 0.00891 0.00002 0.00378 0.00081 0.00460 0.01351 D6 -3.13435 0.00003 0.00150 0.00326 0.00478 -3.12958 D7 -3.13942 0.00002 0.00137 0.00224 0.00360 -3.13582 D8 0.00050 0.00004 -0.00091 0.00469 0.00378 0.00428 D9 0.00299 -0.00003 0.00081 -0.00551 -0.00470 -0.00172 D10 3.10140 -0.00001 0.00496 -0.00740 -0.00250 3.09890 D11 -3.13737 0.00000 -0.00340 0.00137 -0.00202 -3.13939 D12 -0.03896 0.00002 0.00075 -0.00052 0.00018 -0.03877 D13 0.01057 0.00003 0.00626 0.00290 0.00919 0.01976 D14 -3.10691 0.00004 0.01949 -0.00029 0.01922 -3.08769 D15 -3.08883 0.00002 0.00234 0.00484 0.00723 -3.08160 D16 0.07686 0.00002 0.01557 0.00166 0.01727 0.09413 D17 1.92779 -0.00009 -0.02154 -0.00812 -0.02960 1.89819 D18 -2.22868 -0.00007 -0.02244 -0.00512 -0.02761 -2.25629 D19 -0.24173 -0.00006 -0.02001 -0.00789 -0.02791 -0.26964 D20 -1.25645 -0.00008 -0.01750 -0.01005 -0.02752 -1.28397 D21 0.87026 -0.00005 -0.01840 -0.00704 -0.02553 0.84473 D22 2.85721 -0.00004 -0.01597 -0.00982 -0.02583 2.83138 D23 -0.01444 -0.00001 -0.00834 0.00154 -0.00684 -0.02127 D24 3.13876 -0.00008 0.00095 -0.01049 -0.00957 3.12919 D25 3.10285 -0.00002 -0.02165 0.00484 -0.01678 3.08607 D26 -0.02713 -0.00009 -0.01236 -0.00720 -0.01951 -0.04664 D27 -2.90007 0.00004 0.00574 0.01600 0.02187 -2.87820 D28 1.34873 0.00006 0.00929 0.01771 0.02699 1.37573 D29 -0.77445 0.00013 0.01211 0.01621 0.02852 -0.74594 D30 0.26595 0.00004 0.01914 0.01274 0.03197 0.29792 D31 -1.76844 0.00006 0.02269 0.01444 0.03710 -1.73133 D32 2.39156 0.00013 0.02551 0.01295 0.03862 2.43019 D33 0.00476 -0.00001 0.00337 -0.00341 -0.00002 0.00474 D34 -3.13516 -0.00003 0.00564 -0.00586 -0.00020 -3.13536 D35 3.13477 0.00006 -0.00591 0.00860 0.00271 3.13748 D36 -0.00515 0.00004 -0.00363 0.00615 0.00253 -0.00262 D37 -1.06294 -0.00002 -0.01207 -0.01059 -0.02244 -1.08538 D38 1.09441 -0.00003 -0.01198 -0.00881 -0.02073 1.07368 D39 3.11586 -0.00003 -0.01296 -0.00838 -0.02122 3.09464 D40 0.52602 -0.00020 -0.03332 -0.02719 -0.06054 0.46548 D41 2.51000 -0.00019 -0.03811 -0.02682 -0.06503 2.44497 D42 2.70264 -0.00010 -0.02777 -0.02785 -0.05559 2.64705 D43 -1.59656 -0.00009 -0.03255 -0.02748 -0.06009 -1.65665 D44 -1.61179 -0.00007 -0.03069 -0.02794 -0.05851 -1.67030 D45 0.37219 -0.00005 -0.03548 -0.02757 -0.06301 0.30919 D46 0.36489 0.00019 0.03298 0.02550 0.05840 0.42329 D47 -1.53660 0.00026 0.03684 0.02519 0.06212 -1.47448 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.185609 0.001800 NO RMS Displacement 0.031186 0.001200 NO Predicted change in Energy=-5.444673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804264 0.995904 0.032928 2 6 0 -0.735233 1.877038 0.209443 3 6 0 0.562378 1.382847 0.389419 4 6 0 0.793538 -0.007483 0.395051 5 6 0 -0.284599 -0.885115 0.194916 6 6 0 -1.575671 -0.384390 0.017912 7 1 0 2.136998 2.341413 1.555636 8 1 0 -2.812903 1.382949 -0.100000 9 1 0 -0.912212 2.952042 0.203246 10 6 0 1.730758 2.316913 0.526070 11 6 0 2.154967 -0.535636 0.653505 12 1 0 -0.116227 -1.960277 0.185689 13 1 0 -2.407934 -1.071225 -0.130996 14 1 0 2.259747 -1.599430 0.372336 15 8 0 2.758625 1.918224 -0.388200 16 1 0 1.503697 3.353089 0.203409 17 1 0 2.372242 -0.511685 1.744149 18 16 0 3.471257 0.404394 -0.228372 19 8 0 4.550889 0.476358 0.757973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396561 0.000000 3 C 2.424419 1.400146 0.000000 4 C 2.808290 2.433723 1.409427 0.000000 5 C 2.423604 2.798710 2.428756 1.404518 0.000000 6 C 1.399175 2.420140 2.798642 2.428465 1.396039 7 H 4.434251 3.205867 2.181361 2.944343 4.257485 8 H 1.088497 2.157914 3.410580 3.896767 3.409313 9 H 2.156674 1.089493 2.161354 3.421281 3.888155 10 C 3.805869 2.524847 1.502087 2.509654 3.797936 11 C 4.290250 3.790969 2.507321 1.482981 2.506775 12 H 3.407612 3.886994 3.417381 2.164465 1.088305 13 H 2.159702 3.406771 3.887937 3.414337 2.156249 14 H 4.833958 4.591543 3.431520 2.164389 2.648664 15 O 4.674183 3.544844 2.390569 2.860664 4.178511 16 H 4.065463 2.681709 2.191468 3.440130 4.600049 17 H 4.758604 4.209243 2.949603 2.136959 3.098125 18 S 5.315006 4.478271 3.130593 2.780014 3.993552 19 O 6.417444 5.495987 4.106796 3.805719 5.054956 6 7 8 9 10 6 C 0.000000 7 H 4.855770 0.000000 8 H 2.160586 5.306723 0.000000 9 H 3.406803 3.391092 2.483272 0.000000 10 C 4.299737 1.107084 4.680717 2.737316 0.000000 11 C 3.787415 3.015224 5.378520 4.666286 2.886734 12 H 2.154426 5.045623 4.304747 4.976423 4.671356 13 H 1.089302 5.928510 2.487555 4.305297 5.388877 14 H 4.038858 4.116492 5.903344 5.550299 3.954896 15 O 4.924742 2.084228 5.604597 3.859228 1.432255 16 H 4.846201 1.803628 4.754634 2.448970 1.108750 17 H 4.310698 2.868980 5.820332 5.015918 3.145821 18 S 5.114129 2.952114 6.361188 5.088380 2.693743 19 O 6.230836 3.153025 7.468832 6.023472 3.375583 11 12 13 14 15 11 C 0.000000 12 H 2.721539 0.000000 13 H 4.660726 2.478433 0.000000 14 H 1.105301 2.410456 4.724362 0.000000 15 O 2.733310 4.861779 5.974638 3.633343 0.000000 16 H 3.968491 5.554847 5.915001 5.012743 1.995917 17 H 1.112334 3.274094 5.165205 1.754342 3.255867 18 S 1.842276 4.316613 6.062328 2.417419 1.680795 19 O 2.602976 5.295910 7.184044 3.115596 2.570000 16 17 18 19 16 H 0.000000 17 H 4.250263 0.000000 18 S 3.571068 2.436776 0.000000 19 O 4.227115 2.587523 1.464125 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 -3.168205 0.448550 -0.099112 2 6 0 -2.063983 1.281611 0.093471 3 6 0 -0.783089 0.732860 0.229825 4 6 0 -0.604366 -0.664118 0.175112 5 6 0 -1.717944 -1.492378 -0.040762 6 6 0 -2.992011 -0.937466 -0.174001 7 1 0 0.845615 1.583946 1.405118 8 1 0 -4.163625 0.877714 -0.198023 9 1 0 -2.200451 2.361767 0.133903 10 6 0 0.421728 1.616739 0.382924 11 6 0 0.740315 -1.252357 0.387340 12 1 0 -1.590339 -2.571740 -0.096454 13 1 0 -3.851892 -1.586402 -0.335442 14 1 0 0.800302 -2.306860 0.061583 15 8 0 1.418560 1.218213 -0.565157 16 1 0 0.228512 2.672962 0.106540 17 1 0 0.976390 -1.281225 1.473951 18 16 0 2.076254 -0.326188 -0.479528 19 8 0 3.174034 -0.334688 0.489217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254749 0.6889290 0.5675669 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 341.0955172059 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000527 0.000592 0.000845 Ang= 0.13 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) = -0.789441749531E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 0.000022961 0.000064081 -0.000094488 2 6 -0.000117777 0.000040061 -0.000179873 3 6 0.000143115 -0.000407350 -0.000156956 4 6 -0.000025944 0.000504409 0.000364550 5 6 -0.000121175 -0.000155310 0.000029960 6 6 0.000009548 -0.000078022 -0.000028733 7 1 -0.000049334 -0.000011202 0.000026443 8 1 0.000017356 -0.000005555 0.000038271 9 1 -0.000023528 -0.000004598 0.000050785 10 6 0.000120100 0.000264734 0.000384997 11 6 0.000184291 0.000065011 -0.000337844 12 1 -0.000021706 -0.000031424 0.000045482 13 1 0.000008535 0.000000852 0.000014880 14 1 0.000003316 -0.000019925 -0.000296236 15 8 -0.000121264 -0.000370542 -0.000408115 16 1 0.000010961 0.000082690 -0.000019851 17 1 -0.000024945 -0.000015339 0.000254973 18 16 -0.000411737 0.000159637 0.000040064 19 8 0.000397229 -0.000082207 0.000271692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504409 RMS 0.000188213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471905 RMS 0.000097062 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= -6.45D-05 DEPred=-5.44D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D-01 6.2328D-01 Trust test= 1.19D+00 RLast= 2.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00172 0.01369 0.01521 0.01667 0.02064 Eigenvalues --- 0.02098 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02462 0.04143 0.06431 0.06701 0.07132 Eigenvalues --- 0.07704 0.10133 0.11157 0.11525 0.11867 Eigenvalues --- 0.14905 0.15999 0.15999 0.16001 0.16002 Eigenvalues --- 0.19451 0.22002 0.22274 0.22847 0.23203 Eigenvalues --- 0.23757 0.24771 0.31313 0.32539 0.32749 Eigenvalues --- 0.32956 0.33103 0.33614 0.34878 0.34892 Eigenvalues --- 0.34987 0.35012 0.36517 0.39006 0.40450 Eigenvalues --- 0.41677 0.44448 0.45410 0.45864 0.46128 Eigenvalues --- 0.90449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.62365163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34480 -0.53756 0.19276 Iteration 1 RMS(Cart)= 0.01198803 RMS(Int)= 0.00010364 Iteration 2 RMS(Cart)= 0.00011379 RMS(Int)= 0.00004722 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63912 -0.00001 0.00002 -0.00017 -0.00015 2.63897 R2 2.64406 0.00005 -0.00005 0.00004 0.00001 2.64407 R3 2.05696 -0.00002 -0.00001 -0.00008 -0.00009 2.05687 R4 2.64589 0.00015 0.00009 0.00040 0.00048 2.64638 R5 2.05884 0.00000 0.00003 -0.00002 0.00001 2.05885 R6 2.66343 -0.00023 -0.00009 -0.00019 -0.00029 2.66314 R7 2.83853 0.00016 -0.00016 0.00047 0.00033 2.83886 R8 2.65415 0.00020 0.00000 0.00076 0.00075 2.65490 R9 2.80243 0.00001 -0.00009 0.00088 0.00079 2.80321 R10 2.63813 -0.00005 -0.00005 -0.00006 -0.00010 2.63803 R11 2.05660 0.00003 0.00001 0.00010 0.00011 2.05670 R12 2.05848 -0.00001 -0.00001 -0.00003 -0.00004 2.05844 R13 2.09209 0.00001 0.00025 -0.00013 0.00013 2.09221 R14 2.70657 0.00020 -0.00010 0.00033 0.00026 2.70683 R15 2.09523 0.00008 0.00003 0.00031 0.00034 2.09558 R16 2.08872 0.00009 -0.00010 0.00045 0.00035 2.08907 R17 2.10201 0.00024 0.00042 0.00074 0.00116 2.10317 R18 3.48140 -0.00021 -0.00044 -0.00068 -0.00115 3.48024 R19 3.17624 -0.00010 -0.00059 -0.00057 -0.00117 3.17507 R20 2.76679 0.00047 0.00034 0.00057 0.00091 2.76770 A1 2.09291 0.00002 -0.00019 0.00005 -0.00013 2.09278 A2 2.09486 -0.00002 0.00009 -0.00006 0.00002 2.09488 A3 2.09539 -0.00001 0.00010 0.00002 0.00012 2.09551 A4 2.09783 0.00001 0.00020 0.00020 0.00039 2.09822 A5 2.09148 -0.00002 -0.00011 -0.00022 -0.00032 2.09116 A6 2.09386 0.00001 -0.00009 0.00003 -0.00006 2.09380 A7 2.09519 -0.00004 -0.00002 -0.00013 -0.00014 2.09504 A8 2.10957 0.00001 -0.00118 -0.00052 -0.00163 2.10795 A9 2.07771 0.00003 0.00121 0.00065 0.00177 2.07949 A10 2.08281 0.00007 -0.00027 -0.00013 -0.00038 2.08243 A11 2.09738 0.00009 0.00144 0.00161 0.00294 2.10032 A12 2.10249 -0.00016 -0.00123 -0.00141 -0.00254 2.09995 A13 2.09884 -0.00002 0.00032 0.00014 0.00044 2.09928 A14 2.09413 0.00003 -0.00012 0.00008 -0.00003 2.09409 A15 2.09018 -0.00001 -0.00018 -0.00024 -0.00041 2.08977 A16 2.09852 -0.00003 -0.00008 -0.00013 -0.00020 2.09832 A17 2.09285 0.00002 0.00009 0.00007 0.00015 2.09300 A18 2.09181 0.00001 0.00000 0.00006 0.00005 2.09187 A19 1.96469 0.00003 0.00009 0.00014 0.00022 1.96492 A20 1.90397 -0.00022 0.00031 -0.00142 -0.00117 1.90280 A21 1.97727 0.00005 -0.00046 0.00037 -0.00005 1.97722 A22 1.91396 0.00012 0.00040 0.00047 0.00089 1.91485 A23 1.90192 -0.00002 -0.00008 0.00017 0.00009 1.90200 A24 1.79399 0.00005 -0.00026 0.00027 0.00004 1.79403 A25 1.96651 -0.00003 -0.00078 -0.00116 -0.00189 1.96462 A26 1.92041 -0.00004 -0.00141 -0.00027 -0.00163 1.91878 A27 1.97227 0.00000 0.00334 0.00173 0.00489 1.97716 A28 1.82516 0.00009 0.00004 0.00108 0.00109 1.82625 A29 1.87716 -0.00008 -0.00030 -0.00173 -0.00194 1.87521 A30 1.89526 0.00006 -0.00115 0.00032 -0.00080 1.89447 A31 2.08781 0.00007 -0.00140 -0.00048 -0.00205 2.08576 A32 1.77435 -0.00001 0.00048 0.00069 0.00089 1.77524 A33 1.80232 0.00007 -0.00067 0.00055 -0.00007 1.80224 A34 1.90968 0.00015 -0.00087 0.00147 0.00065 1.91033 D1 -0.01498 0.00001 -0.00008 -0.00122 -0.00130 -0.01628 D2 3.12270 0.00005 -0.00149 0.00294 0.00144 3.12413 D3 3.13435 -0.00003 -0.00002 -0.00295 -0.00297 3.13138 D4 -0.01116 0.00001 -0.00143 0.00120 -0.00023 -0.01139 D5 0.01351 -0.00003 0.00114 -0.00073 0.00041 0.01392 D6 -3.12958 -0.00002 0.00147 -0.00169 -0.00021 -3.12979 D7 -3.13582 0.00002 0.00108 0.00101 0.00209 -3.13374 D8 0.00428 0.00002 0.00141 0.00005 0.00146 0.00574 D9 -0.00172 0.00003 -0.00172 0.00232 0.00060 -0.00112 D10 3.09890 0.00001 -0.00144 0.00219 0.00074 3.09964 D11 -3.13939 -0.00001 -0.00030 -0.00184 -0.00214 -3.14153 D12 -0.03877 -0.00003 -0.00002 -0.00197 -0.00200 -0.04078 D13 0.01976 -0.00005 0.00243 -0.00148 0.00096 0.02072 D14 -3.08769 -0.00014 0.00434 -0.00391 0.00042 -3.08727 D15 -3.08160 -0.00003 0.00222 -0.00133 0.00091 -3.08070 D16 0.09413 -0.00012 0.00413 -0.00376 0.00037 0.09450 D17 1.89819 0.00001 -0.00768 0.00079 -0.00688 1.89132 D18 -2.25629 0.00002 -0.00689 0.00048 -0.00642 -2.26272 D19 -0.26964 -0.00003 -0.00728 0.00015 -0.00713 -0.27677 D20 -1.28397 0.00000 -0.00744 0.00064 -0.00679 -1.29076 D21 0.84473 0.00001 -0.00665 0.00034 -0.00633 0.83840 D22 2.83138 -0.00004 -0.00703 0.00000 -0.00704 2.82434 D23 -0.02127 0.00003 -0.00138 -0.00046 -0.00185 -0.02312 D24 3.12919 0.00002 -0.00341 0.00304 -0.00038 3.12881 D25 3.08607 0.00013 -0.00325 0.00204 -0.00120 3.08487 D26 -0.04664 0.00011 -0.00528 0.00554 0.00027 -0.04638 D27 -2.87820 0.00019 0.00687 0.01072 0.01763 -2.86057 D28 1.37573 0.00011 0.00822 0.01026 0.01848 1.39421 D29 -0.74594 0.00006 0.00841 0.00885 0.01732 -0.72862 D30 0.29792 0.00009 0.00878 0.00824 0.01705 0.31497 D31 -1.73133 0.00002 0.01013 0.00778 0.01789 -1.71344 D32 2.43019 -0.00004 0.01033 0.00637 0.01674 2.44692 D33 0.00474 0.00000 -0.00040 0.00157 0.00117 0.00591 D34 -3.13536 0.00000 -0.00073 0.00252 0.00179 -3.13357 D35 3.13748 0.00002 0.00163 -0.00192 -0.00029 3.13718 D36 -0.00262 0.00002 0.00130 -0.00097 0.00033 -0.00229 D37 -1.08538 -0.00005 -0.00632 -0.00425 -0.01051 -1.09589 D38 1.07368 -0.00009 -0.00574 -0.00469 -0.01042 1.06326 D39 3.09464 -0.00003 -0.00580 -0.00416 -0.00992 3.08472 D40 0.46548 -0.00009 -0.01697 -0.01035 -0.02732 0.43816 D41 2.44497 0.00010 -0.01796 -0.00835 -0.02633 2.41864 D42 2.64705 -0.00018 -0.01591 -0.01194 -0.02785 2.61920 D43 -1.65665 0.00000 -0.01690 -0.00994 -0.02686 -1.68351 D44 -1.67030 -0.00009 -0.01658 -0.01139 -0.02793 -1.69823 D45 0.30919 0.00010 -0.01757 -0.00939 -0.02694 0.28224 D46 0.42329 0.00014 0.01627 0.00884 0.02509 0.44838 D47 -1.47448 0.00001 0.01710 0.00743 0.02456 -1.44992 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.068781 0.001800 NO RMS Displacement 0.011981 0.001200 NO Predicted change in Energy=-9.885646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804312 0.996512 0.038255 2 6 0 -0.734120 1.877090 0.209833 3 6 0 0.564230 1.382660 0.385772 4 6 0 0.794893 -0.007594 0.391556 5 6 0 -0.284672 -0.884782 0.194426 6 6 0 -1.576306 -0.383876 0.022530 7 1 0 2.137360 2.349896 1.547510 8 1 0 -2.813514 1.383962 -0.088709 9 1 0 -0.911118 2.952106 0.205497 10 6 0 1.731873 2.318597 0.517759 11 6 0 2.155774 -0.540292 0.645922 12 1 0 -0.117002 -1.960108 0.184928 13 1 0 -2.409389 -1.070553 -0.122322 14 1 0 2.259318 -1.599626 0.347277 15 8 0 2.759777 1.914198 -0.394176 16 1 0 1.504257 3.352685 0.188244 17 1 0 2.367655 -0.534121 1.738497 18 16 0 3.480801 0.407443 -0.213052 19 8 0 4.540548 0.491735 0.794370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396484 0.000000 3 C 2.424844 1.400402 0.000000 4 C 2.808722 2.433708 1.409271 0.000000 5 C 2.423419 2.798245 2.428691 1.404913 0.000000 6 C 1.399180 2.419985 2.799015 2.429064 1.395985 7 H 4.432412 3.202862 2.181724 2.948933 4.261481 8 H 1.088451 2.157819 3.410907 3.897138 3.409164 9 H 2.156412 1.089498 2.161553 3.421244 3.887706 10 C 3.805580 2.524058 1.502262 2.510981 3.799031 11 C 4.291073 3.792808 2.509668 1.483397 2.505654 12 H 3.407364 3.886584 3.417383 2.164845 1.088361 13 H 2.159783 3.406678 3.888293 3.414876 2.156215 14 H 4.832030 4.589892 3.430574 2.163577 2.646933 15 O 4.675473 3.545916 2.389828 2.858572 4.177250 16 H 4.064563 2.681078 2.191727 3.440350 4.599612 17 H 4.758043 4.215656 2.959097 2.136600 3.089006 18 S 5.323774 4.483776 3.133053 2.784225 4.001833 19 O 6.409662 5.484798 4.095340 3.800200 5.053463 6 7 8 9 10 6 C 0.000000 7 H 4.856994 0.000000 8 H 2.160626 5.302961 0.000000 9 H 3.406571 3.384800 2.482890 0.000000 10 C 4.300309 1.107152 4.679945 2.735734 0.000000 11 C 3.787019 3.027604 5.379243 4.668687 2.892985 12 H 2.154170 5.051228 4.304516 4.976031 4.672946 13 H 1.089282 5.929649 2.487788 4.305121 5.389443 14 H 4.036771 4.129668 5.901313 5.548876 3.957238 15 O 4.925079 2.085037 5.606784 3.861648 1.432393 16 H 4.845536 1.803887 4.753495 2.448427 1.108931 17 H 4.303713 2.899494 5.819126 5.025357 3.167399 18 S 5.124062 2.945765 6.370827 5.093077 2.691717 19 O 6.227226 3.129744 7.460437 6.010063 3.361933 11 12 13 14 15 11 C 0.000000 12 H 2.719173 0.000000 13 H 4.659624 2.478054 0.000000 14 H 1.105486 2.408983 4.721998 0.000000 15 O 2.733340 4.860192 5.975192 3.625903 0.000000 16 H 3.973564 5.554660 5.914229 5.012065 1.996193 17 H 1.112948 3.258916 5.154664 1.755714 3.270523 18 S 1.841666 4.325259 6.073470 2.415433 1.680176 19 O 2.602742 5.298653 7.182110 3.126931 2.570445 16 17 18 19 16 H 0.000000 17 H 4.272704 0.000000 18 S 3.569623 2.436017 0.000000 19 O 4.215624 2.581709 1.464606 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 -3.169112 0.452275 -0.088786 2 6 0 -2.062242 1.283029 0.097908 3 6 0 -0.781080 0.732167 0.225585 4 6 0 -0.604852 -0.664826 0.167287 5 6 0 -1.721442 -1.490727 -0.044592 6 6 0 -2.995565 -0.933833 -0.168093 7 1 0 0.850567 1.587227 1.394567 8 1 0 -4.164645 0.883159 -0.178113 9 1 0 -2.197146 2.363198 0.143096 10 6 0 0.424556 1.616182 0.373068 11 6 0 0.738787 -1.259685 0.370370 12 1 0 -1.596133 -2.570249 -0.103417 13 1 0 -3.857462 -1.581233 -0.324751 14 1 0 0.795127 -2.308239 0.024738 15 8 0 1.418250 1.212766 -0.576446 16 1 0 0.231266 2.671543 0.092749 17 1 0 0.971595 -1.309054 1.457575 18 16 0 2.083173 -0.326886 -0.474760 19 8 0 3.164470 -0.326973 0.513100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259776 0.6885975 0.5673935 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 341.0943576824 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000193 0.000336 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) = -0.789587550199E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.000055307 0.000108757 -0.000019726 2 6 -0.000119141 -0.000022313 0.000024575 3 6 0.000112030 -0.000321592 -0.000148266 4 6 0.000031997 0.000394944 0.000133564 5 6 -0.000092671 -0.000054288 0.000162750 6 6 0.000103190 -0.000112114 -0.000024152 7 1 -0.000036007 -0.000026463 -0.000035906 8 1 0.000008272 -0.000003065 -0.000044655 9 1 0.000012583 -0.000002562 -0.000031647 10 6 -0.000014085 0.000177513 0.000269173 11 6 0.000045834 0.000075071 -0.000027251 12 1 0.000002984 0.000005401 0.000024599 13 1 0.000008203 0.000005837 -0.000013673 14 1 -0.000004454 -0.000016558 -0.000208715 15 8 -0.000007348 -0.000280467 -0.000211557 16 1 0.000007906 -0.000014289 0.000025564 17 1 -0.000067512 -0.000020174 0.000037009 18 16 -0.000224453 0.000173816 -0.000038358 19 8 0.000177365 -0.000067451 0.000126672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394944 RMS 0.000120961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279458 RMS 0.000066442 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= -1.46D-05 DEPred=-9.89D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 8.4853D-01 2.7206D-01 Trust test= 1.47D+00 RLast= 9.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00124 0.01330 0.01445 0.01681 0.02050 Eigenvalues --- 0.02098 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02579 0.04147 0.06439 0.06603 0.06994 Eigenvalues --- 0.07495 0.10174 0.11178 0.11512 0.11841 Eigenvalues --- 0.14840 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.19268 0.22000 0.22247 0.22817 0.23110 Eigenvalues --- 0.23846 0.24697 0.31313 0.32539 0.32769 Eigenvalues --- 0.33028 0.33132 0.33660 0.34878 0.34892 Eigenvalues --- 0.34986 0.35015 0.36551 0.38731 0.40510 Eigenvalues --- 0.41727 0.44205 0.45401 0.45855 0.46284 Eigenvalues --- 0.89834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.41755860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74680 -0.62445 -0.58075 0.45839 Iteration 1 RMS(Cart)= 0.00907648 RMS(Int)= 0.00005570 Iteration 2 RMS(Cart)= 0.00006845 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63897 -0.00007 -0.00003 -0.00034 -0.00037 2.63860 R2 2.64407 0.00006 0.00004 0.00016 0.00020 2.64427 R3 2.05687 0.00000 -0.00007 0.00002 -0.00005 2.05682 R4 2.64638 0.00006 0.00039 0.00000 0.00039 2.64677 R5 2.05885 0.00000 0.00002 -0.00004 -0.00002 2.05883 R6 2.66314 -0.00028 -0.00040 -0.00056 -0.00096 2.66217 R7 2.83886 0.00001 0.00027 -0.00027 0.00001 2.83888 R8 2.65490 0.00002 0.00046 0.00001 0.00047 2.65537 R9 2.80321 -0.00011 0.00029 -0.00001 0.00027 2.80348 R10 2.63803 -0.00011 -0.00013 -0.00028 -0.00041 2.63762 R11 2.05670 -0.00001 0.00008 -0.00007 0.00002 2.05672 R12 2.05844 -0.00001 -0.00003 -0.00002 -0.00005 2.05839 R13 2.09221 -0.00005 0.00020 -0.00042 -0.00023 2.09199 R14 2.70683 0.00014 0.00025 0.00020 0.00046 2.70729 R15 2.09558 -0.00002 0.00027 -0.00024 0.00002 2.09560 R16 2.08907 0.00007 0.00021 0.00032 0.00054 2.08960 R17 2.10317 0.00002 0.00103 -0.00049 0.00054 2.10371 R18 3.48024 -0.00010 -0.00107 0.00016 -0.00092 3.47932 R19 3.17507 -0.00014 -0.00090 -0.00048 -0.00137 3.17371 R20 2.76770 0.00021 0.00075 0.00004 0.00079 2.76850 A1 2.09278 -0.00001 -0.00006 -0.00007 -0.00013 2.09265 A2 2.09488 0.00001 0.00001 0.00007 0.00007 2.09496 A3 2.09551 0.00000 0.00007 0.00000 0.00006 2.09557 A4 2.09822 -0.00001 0.00024 -0.00001 0.00023 2.09845 A5 2.09116 0.00001 -0.00023 0.00015 -0.00008 2.09108 A6 2.09380 0.00000 -0.00001 -0.00014 -0.00015 2.09365 A7 2.09504 -0.00001 -0.00016 0.00015 -0.00002 2.09502 A8 2.10795 0.00001 -0.00103 -0.00006 -0.00111 2.10684 A9 2.07949 -0.00001 0.00116 -0.00005 0.00114 2.08062 A10 2.08243 0.00007 -0.00011 -0.00003 -0.00013 2.08230 A11 2.10032 0.00011 0.00215 0.00072 0.00289 2.10321 A12 2.09995 -0.00017 -0.00199 -0.00074 -0.00272 2.09723 A13 2.09928 -0.00001 0.00027 0.00003 0.00031 2.09958 A14 2.09409 0.00000 0.00001 -0.00015 -0.00014 2.09395 A15 2.08977 0.00001 -0.00027 0.00011 -0.00015 2.08962 A16 2.09832 -0.00003 -0.00018 0.00000 -0.00019 2.09813 A17 2.09300 0.00001 0.00016 -0.00007 0.00009 2.09310 A18 2.09187 0.00001 0.00002 0.00007 0.00009 2.09196 A19 1.96492 0.00001 0.00029 -0.00020 0.00008 1.96499 A20 1.90280 -0.00013 -0.00147 -0.00021 -0.00164 1.90116 A21 1.97722 0.00003 -0.00001 0.00024 0.00022 1.97744 A22 1.91485 0.00007 0.00132 -0.00061 0.00069 1.91554 A23 1.90200 -0.00001 0.00014 0.00010 0.00024 1.90224 A24 1.79403 0.00003 -0.00026 0.00072 0.00045 1.79448 A25 1.96462 -0.00003 -0.00177 -0.00052 -0.00227 1.96234 A26 1.91878 -0.00003 -0.00090 -0.00026 -0.00116 1.91761 A27 1.97716 -0.00001 0.00322 0.00057 0.00378 1.98094 A28 1.82625 0.00006 0.00111 0.00047 0.00158 1.82783 A29 1.87521 -0.00006 -0.00174 -0.00068 -0.00241 1.87280 A30 1.89447 0.00007 -0.00007 0.00044 0.00037 1.89484 A31 2.08576 0.00006 -0.00144 -0.00028 -0.00169 2.08408 A32 1.77524 -0.00004 0.00051 0.00011 0.00063 1.77587 A33 1.80224 0.00000 0.00037 -0.00060 -0.00023 1.80201 A34 1.91033 0.00011 0.00113 0.00013 0.00126 1.91159 D1 -0.01628 0.00005 0.00039 0.00150 0.00189 -0.01439 D2 3.12413 0.00001 0.00094 -0.00026 0.00068 3.12481 D3 3.13138 0.00005 -0.00141 0.00299 0.00158 3.13295 D4 -0.01139 0.00000 -0.00086 0.00122 0.00036 -0.01103 D5 0.01392 -0.00003 -0.00018 -0.00112 -0.00130 0.01262 D6 -3.12979 -0.00001 0.00001 -0.00067 -0.00067 -3.13046 D7 -3.13374 -0.00003 0.00162 -0.00261 -0.00099 -3.13472 D8 0.00574 -0.00001 0.00181 -0.00216 -0.00035 0.00538 D9 -0.00112 -0.00001 -0.00035 0.00044 0.00009 -0.00103 D10 3.09964 -0.00001 -0.00114 0.00149 0.00036 3.10000 D11 -3.14153 0.00004 -0.00090 0.00221 0.00131 -3.14022 D12 -0.04078 0.00003 -0.00168 0.00326 0.00158 -0.03920 D13 0.02072 -0.00005 0.00009 -0.00274 -0.00265 0.01807 D14 -3.08727 -0.00010 -0.00277 -0.00126 -0.00405 -3.09132 D15 -3.08070 -0.00005 0.00091 -0.00378 -0.00287 -3.08357 D16 0.09450 -0.00009 -0.00195 -0.00230 -0.00427 0.09023 D17 1.89132 0.00003 -0.00275 0.00104 -0.00172 1.88960 D18 -2.26272 0.00003 -0.00192 -0.00002 -0.00194 -2.26465 D19 -0.27677 0.00000 -0.00316 0.00088 -0.00228 -0.27905 D20 -1.29076 0.00002 -0.00355 0.00209 -0.00147 -1.29223 D21 0.83840 0.00003 -0.00272 0.00103 -0.00170 0.83670 D22 2.82434 0.00000 -0.00397 0.00192 -0.00204 2.82230 D23 -0.02312 0.00007 0.00011 0.00313 0.00325 -0.01988 D24 3.12881 0.00001 -0.00172 0.00325 0.00154 3.13035 D25 3.08487 0.00012 0.00309 0.00168 0.00475 3.08962 D26 -0.04638 0.00006 0.00126 0.00180 0.00305 -0.04333 D27 -2.86057 0.00012 0.01424 0.00424 0.01849 -2.84208 D28 1.39421 0.00008 0.01451 0.00414 0.01865 1.41286 D29 -0.72862 0.00001 0.01305 0.00337 0.01640 -0.71221 D30 0.31497 0.00007 0.01130 0.00572 0.01703 0.33199 D31 -1.71344 0.00003 0.01158 0.00562 0.01719 -1.69625 D32 2.44692 -0.00003 0.01011 0.00485 0.01494 2.46186 D33 0.00591 -0.00003 -0.00007 -0.00121 -0.00129 0.00462 D34 -3.13357 -0.00005 -0.00026 -0.00166 -0.00192 -3.13549 D35 3.13718 0.00003 0.00176 -0.00134 0.00041 3.13760 D36 -0.00229 0.00001 0.00157 -0.00178 -0.00022 -0.00251 D37 -1.09589 -0.00002 -0.00723 -0.00125 -0.00849 -1.10438 D38 1.06326 -0.00005 -0.00698 -0.00205 -0.00903 1.05423 D39 3.08472 0.00000 -0.00639 -0.00182 -0.00823 3.07649 D40 0.43816 -0.00003 -0.01852 -0.00310 -0.02161 0.41655 D41 2.41864 0.00007 -0.01700 -0.00312 -0.02011 2.39853 D42 2.61920 -0.00012 -0.01986 -0.00389 -0.02375 2.59545 D43 -1.68351 -0.00001 -0.01834 -0.00391 -0.02225 -1.70576 D44 -1.69823 -0.00004 -0.01946 -0.00347 -0.02293 -1.72116 D45 0.28224 0.00007 -0.01794 -0.00349 -0.02143 0.26081 D46 0.44838 0.00003 0.01669 0.00211 0.01880 0.46718 D47 -1.44992 0.00001 0.01567 0.00269 0.01835 -1.43157 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.046418 0.001800 NO RMS Displacement 0.009072 0.001200 NO Predicted change in Energy=-5.603059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803838 0.997033 0.039917 2 6 0 -0.733256 1.877261 0.209228 3 6 0 0.565428 1.382758 0.384128 4 6 0 0.795801 -0.007023 0.391011 5 6 0 -0.284956 -0.884324 0.199200 6 6 0 -1.576475 -0.383604 0.027653 7 1 0 2.137823 2.353957 1.543497 8 1 0 -2.812852 1.384688 -0.087681 9 1 0 -0.909778 2.952334 0.202836 10 6 0 1.732291 2.319979 0.513977 11 6 0 2.156532 -0.543584 0.638811 12 1 0 -0.117703 -1.959742 0.192030 13 1 0 -2.409896 -1.070327 -0.114808 14 1 0 2.258263 -1.598316 0.322714 15 8 0 2.759429 1.912401 -0.397789 16 1 0 1.504178 3.353087 0.181702 17 1 0 2.365712 -0.554382 1.732164 18 16 0 3.486748 0.411174 -0.203151 19 8 0 4.532604 0.502560 0.818677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396286 0.000000 3 C 2.425013 1.400608 0.000000 4 C 2.808829 2.433430 1.408762 0.000000 5 C 2.423196 2.797753 2.428377 1.405163 0.000000 6 C 1.399287 2.419814 2.799083 2.429308 1.395769 7 H 4.431556 3.201656 2.181693 2.950165 4.261860 8 H 1.088424 2.157662 3.411068 3.897227 3.408955 9 H 2.156174 1.089488 2.161636 3.420848 3.887205 10 C 3.805145 2.523448 1.502268 2.511388 3.799463 11 C 4.291469 3.794193 2.511427 1.483540 2.504041 12 H 3.407156 3.886103 3.416999 2.164993 1.088370 13 H 2.159913 3.406523 3.888331 3.415108 2.156054 14 H 4.828714 4.587123 3.428741 2.162331 2.644428 15 O 4.674708 3.545215 2.388630 2.856961 4.176882 16 H 4.063750 2.680471 2.191899 3.440340 4.599669 17 H 4.759805 4.223248 2.968288 2.136098 3.079753 18 S 5.328472 4.486412 3.134163 2.787312 4.008235 19 O 6.403239 5.476359 4.086816 3.795559 5.051344 6 7 8 9 10 6 C 0.000000 7 H 4.856752 0.000000 8 H 2.160738 5.301830 0.000000 9 H 3.406415 3.382794 2.482661 0.000000 10 C 4.300442 1.107032 4.679218 2.734449 0.000000 11 C 3.786086 3.035548 5.379665 4.670522 2.897508 12 H 2.153891 5.051916 4.304333 4.975540 4.673557 13 H 1.089253 5.929371 2.488012 4.305003 5.389550 14 H 4.033336 4.138270 5.897706 5.546104 3.958063 15 O 4.924704 2.085654 5.605797 3.860737 1.432637 16 H 4.845308 1.803954 4.752253 2.447086 1.108943 17 H 4.298298 2.923348 5.821456 5.036342 3.185459 18 S 5.130416 2.940201 6.375423 5.094287 2.689968 19 O 6.223492 3.112557 7.453546 6.000014 3.352254 11 12 13 14 15 11 C 0.000000 12 H 2.716111 0.000000 13 H 4.658075 2.477773 0.000000 14 H 1.105770 2.406848 4.718252 0.000000 15 O 2.733109 4.859966 5.974836 3.618760 0.000000 16 H 3.977255 5.554885 5.913922 5.010481 1.996757 17 H 1.113236 3.242591 5.146255 1.757240 3.282793 18 S 1.841178 4.332375 6.080547 2.413246 1.679453 19 O 2.602400 5.299148 7.179392 3.135648 2.571301 16 17 18 19 16 H 0.000000 17 H 4.291210 0.000000 18 S 3.568409 2.436074 0.000000 19 O 4.207446 2.578178 1.465025 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 -3.168924 0.455247 -0.084281 2 6 0 -2.060496 1.284088 0.100172 3 6 0 -0.779439 0.731477 0.223528 4 6 0 -0.605121 -0.665148 0.163000 5 6 0 -1.724060 -1.489641 -0.043564 6 6 0 -2.997640 -0.931259 -0.163455 7 1 0 0.854416 1.586229 1.389591 8 1 0 -4.163932 0.887664 -0.171688 9 1 0 -2.193681 2.364438 0.145889 10 6 0 0.426650 1.615225 0.368956 11 6 0 0.737732 -1.265506 0.355888 12 1 0 -1.600429 -2.569352 -0.102633 13 1 0 -3.860803 -1.577489 -0.317756 14 1 0 0.790355 -2.307897 -0.009322 15 8 0 1.417476 1.209637 -0.582995 16 1 0 0.233501 2.670583 0.088480 17 1 0 0.968865 -1.334395 1.442684 18 16 0 2.087625 -0.326324 -0.472160 19 8 0 3.157211 -0.322824 0.528975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258604 0.6885990 0.5674260 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 341.1116341325 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000125 0.000260 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) = -0.789663886405E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.000015855 0.000096047 0.000034371 2 6 -0.000115317 0.000001847 -0.000048219 3 6 0.000034383 -0.000059717 -0.000034730 4 6 0.000067089 0.000138322 0.000033722 5 6 -0.000119256 -0.000064893 0.000006684 6 6 0.000062833 -0.000096820 -0.000014760 7 1 0.000008316 -0.000010262 -0.000006196 8 1 -0.000008442 -0.000009420 -0.000035697 9 1 0.000015474 0.000009740 0.000001736 10 6 -0.000056841 0.000088446 0.000057936 11 6 0.000014634 -0.000035783 0.000145823 12 1 0.000005548 0.000001034 0.000039865 13 1 -0.000013171 0.000008206 0.000009431 14 1 0.000013453 -0.000019294 -0.000057117 15 8 0.000090226 -0.000074191 -0.000033456 16 1 0.000020823 -0.000052924 0.000034468 17 1 -0.000022351 -0.000014203 -0.000094535 18 16 0.000006628 0.000112733 -0.000005434 19 8 -0.000019882 -0.000018868 -0.000033892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145823 RMS 0.000055796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099005 RMS 0.000028758 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= -7.63D-06 DEPred=-5.60D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.4853D-01 2.2832D-01 Trust test= 1.36D+00 RLast= 7.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00128 0.01025 0.01402 0.01666 0.02003 Eigenvalues --- 0.02103 0.02111 0.02115 0.02120 0.02212 Eigenvalues --- 0.02495 0.04112 0.06438 0.06493 0.06901 Eigenvalues --- 0.07421 0.10208 0.11200 0.11498 0.11814 Eigenvalues --- 0.14787 0.16000 0.16001 0.16003 0.16027 Eigenvalues --- 0.19195 0.22000 0.22205 0.22749 0.23182 Eigenvalues --- 0.23792 0.24545 0.31306 0.32616 0.32909 Eigenvalues --- 0.33017 0.33150 0.33731 0.34879 0.34892 Eigenvalues --- 0.34989 0.35017 0.36591 0.38332 0.40462 Eigenvalues --- 0.41716 0.43993 0.45521 0.45851 0.46244 Eigenvalues --- 0.90010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.79323875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52546 -0.64429 -0.06094 0.37694 -0.19717 Iteration 1 RMS(Cart)= 0.00282511 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00002295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63860 -0.00002 -0.00021 0.00007 -0.00014 2.63846 R2 2.64427 0.00008 0.00012 0.00018 0.00029 2.64456 R3 2.05682 0.00001 -0.00001 0.00004 0.00003 2.05685 R4 2.64677 0.00009 0.00010 0.00024 0.00035 2.64711 R5 2.05883 0.00001 -0.00003 0.00005 0.00002 2.05886 R6 2.66217 -0.00002 -0.00039 0.00018 -0.00021 2.66197 R7 2.83888 0.00004 0.00003 0.00013 0.00014 2.83902 R8 2.65537 0.00010 0.00018 0.00024 0.00043 2.65581 R9 2.80348 0.00003 0.00016 0.00009 0.00026 2.80374 R10 2.63762 -0.00004 -0.00017 -0.00001 -0.00018 2.63744 R11 2.05672 0.00000 -0.00001 0.00001 0.00000 2.05672 R12 2.05839 0.00000 -0.00002 0.00003 0.00001 2.05840 R13 2.09199 0.00000 -0.00027 0.00019 -0.00008 2.09190 R14 2.70729 0.00007 0.00024 0.00006 0.00028 2.70758 R15 2.09560 -0.00006 -0.00005 -0.00025 -0.00029 2.09531 R16 2.08960 0.00004 0.00029 -0.00003 0.00027 2.08987 R17 2.10371 -0.00010 -0.00007 -0.00033 -0.00041 2.10330 R18 3.47932 0.00004 -0.00010 0.00038 0.00029 3.47961 R19 3.17371 -0.00007 -0.00032 -0.00015 -0.00046 3.17324 R20 2.76850 -0.00004 0.00014 -0.00011 0.00003 2.76853 A1 2.09265 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09496 0.00001 0.00000 0.00013 0.00013 2.09509 A3 2.09557 -0.00002 -0.00002 -0.00013 -0.00015 2.09542 A4 2.09845 -0.00001 0.00000 -0.00001 -0.00001 2.09844 A5 2.09108 0.00002 0.00004 0.00014 0.00017 2.09125 A6 2.09365 -0.00001 -0.00004 -0.00012 -0.00017 2.09349 A7 2.09502 0.00000 0.00003 0.00001 0.00004 2.09506 A8 2.10684 0.00003 0.00008 0.00001 0.00006 2.10690 A9 2.08062 -0.00003 -0.00010 -0.00001 -0.00008 2.08055 A10 2.08230 0.00000 0.00005 -0.00006 -0.00002 2.08228 A11 2.10321 0.00004 0.00056 0.00009 0.00070 2.10390 A12 2.09723 -0.00004 -0.00057 -0.00003 -0.00064 2.09659 A13 2.09958 0.00000 -0.00002 0.00003 0.00002 2.09961 A14 2.09395 -0.00001 -0.00002 -0.00010 -0.00012 2.09383 A15 2.08962 0.00001 0.00004 0.00007 0.00010 2.08972 A16 2.09813 0.00000 -0.00003 0.00004 0.00001 2.09814 A17 2.09310 -0.00002 -0.00002 -0.00013 -0.00015 2.09295 A18 2.09196 0.00001 0.00005 0.00009 0.00014 2.09210 A19 1.96499 0.00000 -0.00005 -0.00001 -0.00006 1.96493 A20 1.90116 -0.00001 -0.00071 0.00031 -0.00038 1.90078 A21 1.97744 0.00001 0.00032 0.00004 0.00033 1.97778 A22 1.91554 0.00000 -0.00008 0.00003 -0.00006 1.91549 A23 1.90224 0.00000 0.00013 -0.00011 0.00002 1.90227 A24 1.79448 -0.00001 0.00042 -0.00027 0.00014 1.79462 A25 1.96234 0.00000 -0.00054 0.00003 -0.00054 1.96181 A26 1.91761 0.00002 0.00012 0.00012 0.00021 1.91783 A27 1.98094 -0.00002 0.00006 0.00020 0.00035 1.98129 A28 1.82783 0.00001 0.00061 -0.00013 0.00050 1.82833 A29 1.87280 -0.00001 -0.00083 0.00000 -0.00088 1.87192 A30 1.89484 0.00001 0.00066 -0.00026 0.00038 1.89522 A31 2.08408 0.00002 -0.00006 -0.00012 -0.00010 2.08398 A32 1.77587 0.00001 0.00006 0.00026 0.00047 1.77634 A33 1.80201 -0.00001 0.00007 -0.00009 -0.00004 1.80197 A34 1.91159 0.00002 0.00080 -0.00025 0.00052 1.91211 D1 -0.01439 0.00001 0.00085 0.00020 0.00105 -0.01334 D2 3.12481 0.00001 0.00087 0.00038 0.00125 3.12606 D3 3.13295 0.00001 0.00099 0.00012 0.00111 3.13407 D4 -0.01103 0.00001 0.00101 0.00030 0.00131 -0.00972 D5 0.01262 -0.00001 -0.00111 -0.00027 -0.00138 0.01124 D6 -3.13046 -0.00001 -0.00100 -0.00030 -0.00131 -3.13176 D7 -3.13472 -0.00002 -0.00125 -0.00019 -0.00144 -3.13617 D8 0.00538 -0.00002 -0.00115 -0.00022 -0.00137 0.00402 D9 -0.00103 0.00001 0.00092 0.00021 0.00113 0.00010 D10 3.10000 0.00001 0.00115 0.00067 0.00182 3.10182 D11 -3.14022 0.00001 0.00090 0.00003 0.00093 -3.13929 D12 -0.03920 0.00001 0.00113 0.00049 0.00162 -0.03758 D13 0.01807 -0.00003 -0.00241 -0.00055 -0.00296 0.01511 D14 -3.09132 -0.00004 -0.00330 -0.00074 -0.00404 -3.09536 D15 -3.08357 -0.00003 -0.00263 -0.00100 -0.00364 -3.08720 D16 0.09023 -0.00004 -0.00352 -0.00119 -0.00472 0.08552 D17 1.88960 0.00002 0.00265 -0.00017 0.00248 1.89208 D18 -2.26465 0.00002 0.00202 0.00008 0.00210 -2.26255 D19 -0.27905 0.00001 0.00227 -0.00004 0.00223 -0.27682 D20 -1.29223 0.00002 0.00288 0.00029 0.00316 -1.28907 D21 0.83670 0.00002 0.00224 0.00053 0.00279 0.83949 D22 2.82230 0.00001 0.00249 0.00042 0.00291 2.82522 D23 -0.01988 0.00003 0.00215 0.00048 0.00264 -0.01724 D24 3.13035 0.00003 0.00269 -0.00008 0.00261 3.13297 D25 3.08962 0.00003 0.00306 0.00068 0.00374 3.09336 D26 -0.04333 0.00003 0.00359 0.00012 0.00371 -0.03962 D27 -2.84208 0.00004 0.00438 0.00113 0.00549 -2.83659 D28 1.41286 0.00002 0.00387 0.00119 0.00506 1.41792 D29 -0.71221 0.00002 0.00289 0.00131 0.00417 -0.70804 D30 0.33199 0.00003 0.00347 0.00093 0.00439 0.33638 D31 -1.69625 0.00001 0.00296 0.00100 0.00396 -1.69229 D32 2.46186 0.00001 0.00198 0.00111 0.00307 2.46493 D33 0.00462 0.00000 -0.00041 -0.00007 -0.00048 0.00414 D34 -3.13549 -0.00001 -0.00051 -0.00004 -0.00055 -3.13604 D35 3.13760 0.00000 -0.00094 0.00048 -0.00046 3.13714 D36 -0.00251 0.00000 -0.00104 0.00051 -0.00053 -0.00304 D37 -1.10438 0.00000 -0.00063 0.00032 -0.00034 -1.10472 D38 1.05423 0.00000 -0.00122 0.00052 -0.00070 1.05353 D39 3.07649 -0.00001 -0.00088 0.00027 -0.00063 3.07586 D40 0.41655 0.00000 -0.00122 -0.00049 -0.00171 0.41484 D41 2.39853 0.00002 -0.00032 -0.00069 -0.00100 2.39753 D42 2.59545 -0.00001 -0.00251 -0.00031 -0.00282 2.59263 D43 -1.70576 0.00000 -0.00160 -0.00052 -0.00211 -1.70787 D44 -1.72116 -0.00001 -0.00189 -0.00058 -0.00250 -1.72366 D45 0.26081 0.00001 -0.00099 -0.00079 -0.00178 0.25903 D46 0.46718 -0.00003 0.00035 -0.00028 0.00009 0.46727 D47 -1.43157 -0.00002 -0.00002 -0.00021 -0.00025 -1.43182 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012886 0.001800 NO RMS Displacement 0.002825 0.001200 NO Predicted change in Energy=-8.177377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803701 0.997128 0.037810 2 6 0 -0.733252 1.877457 0.206823 3 6 0 0.565351 1.383013 0.383948 4 6 0 0.795770 -0.006644 0.391991 5 6 0 -0.285424 -0.884309 0.202652 6 6 0 -1.576660 -0.383747 0.029303 7 1 0 2.137293 2.352316 1.545494 8 1 0 -2.812452 1.384590 -0.092556 9 1 0 -0.909481 2.952579 0.198700 10 6 0 1.732008 2.320322 0.515862 11 6 0 2.156900 -0.543862 0.636975 12 1 0 -0.118402 -1.959781 0.198849 13 1 0 -2.410296 -1.070512 -0.111722 14 1 0 2.258181 -1.597460 0.316482 15 8 0 2.759405 1.914069 -0.396440 16 1 0 1.504136 3.353929 0.185492 17 1 0 2.367020 -0.558557 1.729883 18 16 0 3.486770 0.412907 -0.203587 19 8 0 4.532888 0.502497 0.818156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396212 0.000000 3 C 2.425103 1.400791 0.000000 4 C 2.808959 2.433522 1.408653 0.000000 5 C 2.423251 2.797842 2.428463 1.405392 0.000000 6 C 1.399441 2.419896 2.799183 2.429439 1.395673 7 H 4.431827 3.202743 2.181684 2.948719 4.260109 8 H 1.088439 2.157688 3.411247 3.897381 3.408947 9 H 2.156225 1.089500 2.161709 3.420854 3.887309 10 C 3.805341 2.523716 1.502345 2.511306 3.799710 11 C 4.291854 3.794838 2.511951 1.483677 2.503894 12 H 3.407268 3.886193 3.417024 2.165124 1.088371 13 H 2.159966 3.406533 3.888437 3.415318 2.156057 14 H 4.827880 4.586473 3.428329 2.162184 2.644138 15 O 4.674537 3.544562 2.388493 2.857731 4.178614 16 H 4.064248 2.680733 2.192080 3.440621 4.600596 17 H 4.762161 4.226767 2.971068 2.136209 3.077987 18 S 5.328102 4.485747 3.133846 2.787869 4.009644 19 O 6.403590 5.476903 4.087199 3.795641 5.051554 6 7 8 9 10 6 C 0.000000 7 H 4.855752 0.000000 8 H 2.160798 5.302799 0.000000 9 H 3.406596 3.384820 2.482885 0.000000 10 C 4.300700 1.106988 4.679518 2.734558 0.000000 11 C 3.786076 3.035398 5.380112 4.671176 2.898060 12 H 2.153868 5.049336 4.304374 4.975650 4.673735 13 H 1.089258 5.928127 2.487895 4.305121 5.389833 14 H 4.032564 4.138334 5.896715 5.545341 3.957982 15 O 4.925716 2.085711 5.605201 3.859199 1.432788 16 H 4.846228 1.803808 4.752740 2.446795 1.108789 17 H 4.298272 2.925740 5.824434 5.040640 3.188265 18 S 5.131006 2.939673 6.374691 5.093014 2.689801 19 O 6.223688 3.112832 7.453958 6.000501 3.352730 11 12 13 14 15 11 C 0.000000 12 H 2.715471 0.000000 13 H 4.658024 2.477908 0.000000 14 H 1.105912 2.406919 4.717595 0.000000 15 O 2.733566 4.862392 5.976169 3.618054 0.000000 16 H 3.977777 5.555927 5.914963 5.010188 1.996882 17 H 1.113020 3.238027 5.145518 1.757517 3.284676 18 S 1.841332 4.334613 6.081476 2.412774 1.679208 19 O 2.602501 5.299137 7.179612 3.136206 2.571579 16 17 18 19 16 H 0.000000 17 H 4.293863 0.000000 18 S 3.568168 2.436368 0.000000 19 O 4.207643 2.578384 1.465042 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 -3.168727 0.455798 -0.086288 2 6 0 -2.060232 1.284379 0.098374 3 6 0 -0.779348 0.731339 0.223669 4 6 0 -0.605300 -0.665225 0.163507 5 6 0 -1.724839 -1.489783 -0.041092 6 6 0 -2.998039 -0.931102 -0.162504 7 1 0 0.854209 1.583043 1.392358 8 1 0 -4.163428 0.888438 -0.176248 9 1 0 -2.192892 2.364853 0.142975 10 6 0 0.426798 1.614706 0.371701 11 6 0 0.737715 -1.266568 0.353230 12 1 0 -1.601638 -2.569691 -0.097413 13 1 0 -3.861545 -1.577130 -0.315758 14 1 0 0.789593 -2.307409 -0.016906 15 8 0 1.417846 1.210756 -0.580941 16 1 0 0.234217 2.670673 0.093746 17 1 0 0.969577 -1.340044 1.439349 18 16 0 2.087623 -0.325289 -0.472753 19 8 0 3.157375 -0.324427 0.528235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254403 0.6885679 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 341.1002583978 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000003 0.000055 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) = -0.789677079763E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000043091 0.000046584 0.000019202 2 6 -0.000031929 -0.000042362 -0.000003174 3 6 0.000014158 -0.000026154 0.000007104 4 6 0.000027075 0.000028211 -0.000012233 5 6 -0.000045563 0.000026612 -0.000010017 6 6 0.000056378 -0.000025087 0.000003812 7 1 0.000007464 -0.000007195 0.000011214 8 1 0.000001208 -0.000008219 -0.000009497 9 1 0.000012158 -0.000002646 -0.000004009 10 6 -0.000056006 -0.000021231 -0.000045734 11 6 -0.000064165 0.000001010 0.000052975 12 1 0.000008728 0.000006469 0.000006049 13 1 -0.000006386 0.000007093 0.000008320 14 1 0.000002400 0.000011804 0.000000475 15 8 0.000033354 -0.000007023 0.000029759 16 1 0.000001034 -0.000010014 0.000009424 17 1 0.000008573 -0.000005030 -0.000035920 18 16 0.000041362 0.000026580 0.000012547 19 8 -0.000052935 0.000000598 -0.000040297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064165 RMS 0.000026753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065865 RMS 0.000015857 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= -1.32D-06 DEPred=-8.18D-07 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3254D-02 Trust test= 1.61D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00721 0.01371 0.01647 0.01969 Eigenvalues --- 0.02099 0.02112 0.02115 0.02123 0.02219 Eigenvalues --- 0.02516 0.04107 0.06436 0.06565 0.07026 Eigenvalues --- 0.07514 0.10224 0.11200 0.11486 0.11818 Eigenvalues --- 0.14784 0.15958 0.16000 0.16001 0.16005 Eigenvalues --- 0.19350 0.22001 0.22251 0.22760 0.23133 Eigenvalues --- 0.23698 0.24590 0.31469 0.32544 0.32701 Eigenvalues --- 0.33006 0.33058 0.33922 0.34882 0.34893 Eigenvalues --- 0.34990 0.35019 0.36603 0.38060 0.40533 Eigenvalues --- 0.41730 0.43787 0.45467 0.45822 0.47056 Eigenvalues --- 0.90289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.48119382D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14644 -0.13210 -0.09039 0.08551 -0.00946 Iteration 1 RMS(Cart)= 0.00063865 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 -0.00006 -0.00002 -0.00014 -0.00015 2.63830 R2 2.64456 0.00000 0.00004 -0.00002 0.00002 2.64458 R3 2.05685 0.00000 0.00001 -0.00002 -0.00001 2.05684 R4 2.64711 -0.00003 0.00002 -0.00006 -0.00004 2.64707 R5 2.05886 0.00000 0.00000 -0.00002 -0.00001 2.05884 R6 2.66197 -0.00005 -0.00002 -0.00014 -0.00016 2.66181 R7 2.83902 -0.00004 -0.00001 -0.00013 -0.00014 2.83888 R8 2.65581 -0.00002 0.00001 -0.00003 -0.00001 2.65579 R9 2.80374 -0.00004 -0.00002 -0.00012 -0.00013 2.80361 R10 2.63744 -0.00005 -0.00003 -0.00011 -0.00014 2.63730 R11 2.05672 -0.00001 -0.00001 -0.00001 -0.00002 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09190 0.00001 -0.00002 0.00006 0.00004 2.09194 R14 2.70758 -0.00001 0.00002 -0.00002 0.00000 2.70758 R15 2.09531 -0.00001 -0.00007 0.00000 -0.00006 2.09524 R16 2.08987 -0.00001 0.00002 -0.00004 -0.00002 2.08985 R17 2.10330 -0.00003 -0.00013 -0.00003 -0.00016 2.10315 R18 3.47961 0.00002 0.00011 0.00003 0.00014 3.47975 R19 3.17324 -0.00003 -0.00002 -0.00007 -0.00008 3.17316 R20 2.76853 -0.00007 -0.00004 -0.00005 -0.00009 2.76843 A1 2.09266 0.00000 0.00000 -0.00001 0.00000 2.09266 A2 2.09509 0.00001 0.00002 0.00005 0.00007 2.09516 A3 2.09542 -0.00001 -0.00003 -0.00004 -0.00007 2.09535 A4 2.09844 0.00000 -0.00002 0.00000 -0.00002 2.09843 A5 2.09125 0.00001 0.00004 0.00005 0.00010 2.09135 A6 2.09349 -0.00001 -0.00003 -0.00006 -0.00008 2.09340 A7 2.09506 0.00001 0.00002 0.00002 0.00004 2.09510 A8 2.10690 -0.00001 0.00008 -0.00006 0.00001 2.10691 A9 2.08055 0.00000 -0.00009 0.00005 -0.00004 2.08050 A10 2.08228 0.00000 0.00001 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00003 0.00000 2.10390 A12 2.09659 0.00000 0.00002 -0.00002 0.00000 2.09659 A13 2.09961 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09383 -0.00001 -0.00002 -0.00006 -0.00008 2.09375 A15 2.08972 0.00001 0.00004 0.00005 0.00009 2.08981 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09814 A17 2.09295 -0.00001 -0.00003 -0.00005 -0.00008 2.09287 A18 2.09210 0.00001 0.00002 0.00006 0.00007 2.09217 A19 1.96493 -0.00001 -0.00002 -0.00010 -0.00013 1.96481 A20 1.90078 0.00002 0.00003 0.00008 0.00011 1.90089 A21 1.97778 0.00000 0.00004 0.00004 0.00008 1.97786 A22 1.91549 -0.00001 -0.00006 -0.00006 -0.00012 1.91537 A23 1.90227 0.00000 0.00000 0.00000 0.00000 1.90227 A24 1.79462 0.00000 0.00002 0.00005 0.00007 1.79469 A25 1.96181 0.00000 0.00001 -0.00004 -0.00003 1.96178 A26 1.91783 0.00001 0.00009 0.00017 0.00026 1.91809 A27 1.98129 0.00000 -0.00015 0.00004 -0.00011 1.98118 A28 1.82833 0.00000 0.00001 0.00000 0.00001 1.82834 A29 1.87192 0.00000 -0.00002 -0.00009 -0.00012 1.87180 A30 1.89522 -0.00001 0.00008 -0.00008 -0.00001 1.89521 A31 2.08398 -0.00001 0.00007 -0.00001 0.00007 2.08404 A32 1.77634 -0.00001 0.00003 0.00003 0.00006 1.77640 A33 1.80197 -0.00001 -0.00003 -0.00005 -0.00009 1.80188 A34 1.91211 0.00000 0.00001 -0.00006 -0.00005 1.91206 D1 -0.01334 0.00000 0.00026 -0.00016 0.00010 -0.01324 D2 3.12606 0.00000 0.00004 0.00013 0.00017 3.12623 D3 3.13407 0.00000 0.00040 -0.00024 0.00016 3.13423 D4 -0.00972 0.00000 0.00018 0.00005 0.00023 -0.00949 D5 0.01124 0.00000 -0.00021 -0.00014 -0.00034 0.01090 D6 -3.13176 0.00000 -0.00014 -0.00027 -0.00041 -3.13217 D7 -3.13617 -0.00001 -0.00035 -0.00006 -0.00041 -3.13658 D8 0.00402 -0.00001 -0.00028 -0.00019 -0.00047 0.00355 D9 0.00010 0.00000 0.00008 0.00028 0.00036 0.00046 D10 3.10182 0.00001 0.00019 0.00039 0.00059 3.10240 D11 -3.13929 0.00000 0.00030 -0.00001 0.00029 -3.13901 D12 -0.03758 0.00001 0.00041 0.00010 0.00051 -0.03707 D13 0.01511 0.00000 -0.00046 -0.00010 -0.00056 0.01455 D14 -3.09536 0.00000 -0.00050 -0.00009 -0.00059 -3.09595 D15 -3.08720 -0.00001 -0.00057 -0.00021 -0.00078 -3.08799 D16 0.08552 0.00000 -0.00062 -0.00020 -0.00082 0.08470 D17 1.89208 0.00000 0.00058 0.00002 0.00060 1.89268 D18 -2.26255 0.00000 0.00051 -0.00006 0.00045 -2.26211 D19 -0.27682 0.00001 0.00057 0.00007 0.00064 -0.27618 D20 -1.28907 0.00001 0.00070 0.00013 0.00083 -1.28823 D21 0.83949 0.00000 0.00062 0.00005 0.00067 0.84016 D22 2.82522 0.00001 0.00069 0.00018 0.00087 2.82609 D23 -0.01724 0.00000 0.00051 -0.00020 0.00031 -0.01693 D24 3.13297 0.00001 0.00034 0.00019 0.00053 3.13349 D25 3.09336 0.00000 0.00055 -0.00020 0.00034 3.09370 D26 -0.03962 0.00000 0.00038 0.00018 0.00056 -0.03906 D27 -2.83659 0.00000 -0.00007 0.00034 0.00028 -2.83632 D28 1.41792 -0.00001 -0.00014 0.00026 0.00012 1.41804 D29 -0.70804 0.00000 -0.00020 0.00022 0.00001 -0.70803 D30 0.33638 0.00001 -0.00011 0.00035 0.00024 0.33662 D31 -1.69229 0.00000 -0.00018 0.00027 0.00009 -1.69220 D32 2.46493 0.00001 -0.00024 0.00023 -0.00002 2.46491 D33 0.00414 0.00000 -0.00018 0.00032 0.00014 0.00428 D34 -3.13604 0.00000 -0.00025 0.00045 0.00020 -3.13584 D35 3.13714 0.00000 -0.00001 -0.00007 -0.00008 3.13706 D36 -0.00304 0.00000 -0.00008 0.00007 -0.00002 -0.00306 D37 -1.10472 0.00001 0.00042 0.00017 0.00059 -1.10414 D38 1.05353 0.00001 0.00036 0.00006 0.00043 1.05396 D39 3.07586 0.00000 0.00034 0.00006 0.00041 3.07627 D40 0.41484 0.00000 0.00094 -0.00005 0.00089 0.41573 D41 2.39753 0.00000 0.00095 -0.00012 0.00083 2.39836 D42 2.59263 0.00000 0.00084 -0.00015 0.00069 2.59332 D43 -1.70787 0.00000 0.00085 -0.00022 0.00063 -1.70724 D44 -1.72366 0.00000 0.00088 -0.00024 0.00063 -1.72303 D45 0.25903 -0.00001 0.00088 -0.00031 0.00057 0.25960 D46 0.46727 -0.00002 -0.00107 -0.00015 -0.00122 0.46605 D47 -1.43182 0.00000 -0.00105 -0.00008 -0.00113 -1.43296 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-7.189871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803596 0.997138 0.037299 2 6 0 -0.733213 1.877438 0.206218 3 6 0 0.565295 1.382997 0.383866 4 6 0 0.795730 -0.006569 0.392099 5 6 0 -0.285474 -0.884280 0.203092 6 6 0 -1.576621 -0.383765 0.029522 7 1 0 2.136939 2.351540 1.546189 8 1 0 -2.812300 1.384520 -0.093633 9 1 0 -0.909297 2.952574 0.197699 10 6 0 1.731829 2.320245 0.516443 11 6 0 2.156856 -0.543693 0.636887 12 1 0 -0.118427 -1.959742 0.199943 13 1 0 -2.410357 -1.070498 -0.111064 14 1 0 2.258138 -1.597246 0.316289 15 8 0 2.759501 1.914604 -0.395824 16 1 0 1.504004 3.354043 0.186755 17 1 0 2.367398 -0.558424 1.729629 18 16 0 3.486453 0.413134 -0.204198 19 8 0 4.533194 0.501913 0.816905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425003 1.400769 0.000000 4 C 2.808880 2.433455 1.408567 0.000000 5 C 2.423204 2.797779 2.428380 1.405384 0.000000 6 C 1.399454 2.419834 2.799073 2.429360 1.395601 7 H 4.431588 3.202822 2.181545 2.948125 4.259404 8 H 1.088435 2.157656 3.411180 3.897300 3.408864 9 H 2.156207 1.089493 2.161632 3.420736 3.887240 10 C 3.805184 2.523639 1.502270 2.511136 3.799563 11 C 4.291718 3.794714 2.511817 1.483606 2.503828 12 H 3.407255 3.886123 3.416900 2.165062 1.088362 13 H 2.159928 3.406435 3.888328 3.415276 2.156038 14 H 4.827665 4.586255 3.428139 2.162091 2.644068 15 O 4.674526 3.544417 2.388527 2.857992 4.179034 16 H 4.064180 2.680650 2.192043 3.440571 4.600640 17 H 4.762451 4.227055 2.971157 2.136275 3.078022 18 S 5.327664 4.485333 3.133627 2.787779 4.009564 19 O 6.403745 5.477231 4.087549 3.795741 5.051521 6 7 8 9 10 6 C 0.000000 7 H 4.855172 0.000000 8 H 2.160764 5.302745 0.000000 9 H 3.406576 3.385147 2.482959 0.000000 10 C 4.300535 1.107010 4.679411 2.734408 0.000000 11 C 3.785937 3.034732 5.379979 4.670981 2.897809 12 H 2.153852 5.048386 4.304327 4.975573 4.673533 13 H 1.089257 5.927455 2.487765 4.305069 5.389676 14 H 4.032388 4.137663 5.896466 5.545050 3.957752 15 O 4.925989 2.085644 5.605111 3.858722 1.432789 16 H 4.846255 1.803796 4.752696 2.446492 1.108755 17 H 4.298389 2.924834 5.824825 5.040898 3.187869 18 S 5.130730 2.939806 6.374175 5.092436 2.689815 19 O 6.223684 3.113682 7.454151 6.000822 3.353246 11 12 13 14 15 11 C 0.000000 12 H 2.715332 0.000000 13 H 4.657938 2.477988 0.000000 14 H 1.105900 2.406865 4.717514 0.000000 15 O 2.733660 4.862917 5.976567 3.618226 0.000000 16 H 3.977585 5.555967 5.915022 5.010066 1.996912 17 H 1.112937 3.237738 5.145610 1.757446 3.284382 18 S 1.841405 4.334631 6.081300 2.412736 1.679164 19 O 2.602438 5.298865 7.179589 3.135756 2.571458 16 17 18 19 16 H 0.000000 17 H 4.293403 0.000000 18 S 3.568178 2.436370 0.000000 19 O 4.208055 2.578382 1.464992 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 -3.168588 0.455797 -0.086903 2 6 0 -2.060174 1.284344 0.097780 3 6 0 -0.779387 0.731276 0.223691 4 6 0 -0.605317 -0.665206 0.163700 5 6 0 -1.724850 -1.489814 -0.040685 6 6 0 -2.997953 -0.931162 -0.162413 7 1 0 0.853765 1.582156 1.393286 8 1 0 -4.163248 0.888389 -0.177504 9 1 0 -2.192694 2.364844 0.142001 10 6 0 0.426639 1.614546 0.372510 11 6 0 0.737674 -1.266459 0.353326 12 1 0 -1.601611 -2.569742 -0.096371 13 1 0 -3.861540 -1.577165 -0.315313 14 1 0 0.789578 -2.307241 -0.016936 15 8 0 1.418065 1.211213 -0.580005 16 1 0 0.234157 2.670679 0.095256 17 1 0 0.969862 -1.340011 1.439285 18 16 0 2.087375 -0.325073 -0.473033 19 8 0 3.157620 -0.325048 0.527355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255202 0.6886008 0.5673444 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 341.1041496845 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -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) = -0.789677901132E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.000007436 0.000028796 0.000001977 2 6 -0.000032569 0.000010997 0.000004161 3 6 0.000023956 -0.000003941 0.000007507 4 6 0.000024911 -0.000000103 -0.000002919 5 6 -0.000030139 -0.000014095 0.000001949 6 6 0.000007235 -0.000028775 -0.000002208 7 1 0.000006428 0.000001371 0.000011081 8 1 -0.000003693 -0.000002993 -0.000002509 9 1 0.000002829 0.000004943 -0.000004616 10 6 -0.000006221 -0.000000467 -0.000023825 11 6 -0.000016882 -0.000009510 0.000008710 12 1 0.000004622 -0.000002908 -0.000005104 13 1 -0.000005342 0.000000938 0.000001704 14 1 0.000004127 -0.000002441 0.000003276 15 8 0.000012407 0.000005748 0.000010327 16 1 0.000002575 0.000002622 0.000000222 17 1 0.000007403 -0.000000575 -0.000003444 18 16 0.000022550 0.000009680 0.000010442 19 8 -0.000016761 0.000000713 -0.000016729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032569 RMS 0.000012164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036561 RMS 0.000007497 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= -8.21D-08 DEPred=-7.19D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.80D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00696 0.01333 0.01639 0.01948 Eigenvalues --- 0.02053 0.02112 0.02114 0.02118 0.02228 Eigenvalues --- 0.02562 0.04121 0.06473 0.06526 0.06832 Eigenvalues --- 0.07374 0.10007 0.11189 0.11468 0.11836 Eigenvalues --- 0.14809 0.15575 0.16000 0.16002 0.16010 Eigenvalues --- 0.18970 0.22000 0.22226 0.22772 0.22886 Eigenvalues --- 0.23779 0.24564 0.31585 0.31925 0.32701 Eigenvalues --- 0.33008 0.33190 0.34344 0.34887 0.34920 Eigenvalues --- 0.34996 0.35094 0.36338 0.38023 0.40638 Eigenvalues --- 0.41727 0.43180 0.45101 0.45815 0.56403 Eigenvalues --- 0.88521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.26549727D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95343 0.10623 -0.09140 0.03356 -0.00181 Iteration 1 RMS(Cart)= 0.00013285 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00001 0.00001 -0.00002 -0.00001 2.63830 R2 2.64458 0.00003 0.00001 0.00005 0.00006 2.64465 R3 2.05684 0.00000 0.00000 0.00000 0.00001 2.05685 R4 2.64707 0.00004 0.00001 0.00006 0.00007 2.64714 R5 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R6 2.66181 0.00002 0.00003 -0.00001 0.00002 2.66183 R7 2.83888 0.00001 0.00002 0.00000 0.00002 2.83889 R8 2.65579 0.00003 0.00001 0.00005 0.00006 2.65585 R9 2.80361 0.00001 0.00001 -0.00002 -0.00001 2.80360 R10 2.63730 0.00000 0.00001 -0.00002 -0.00001 2.63729 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09194 0.00001 0.00000 0.00004 0.00004 2.09199 R14 2.70758 0.00000 0.00000 -0.00001 -0.00001 2.70757 R15 2.09524 0.00000 -0.00001 0.00001 0.00000 2.09524 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R17 2.10315 0.00000 -0.00003 0.00000 -0.00003 2.10312 R18 3.47975 0.00002 0.00004 0.00005 0.00008 3.47983 R19 3.17316 0.00000 0.00002 -0.00003 -0.00001 3.17315 R20 2.76843 -0.00002 -0.00002 -0.00002 -0.00004 2.76839 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09516 0.00000 0.00000 0.00003 0.00004 2.09519 A3 2.09535 0.00000 -0.00001 -0.00003 -0.00003 2.09532 A4 2.09843 0.00000 -0.00001 0.00001 0.00000 2.09843 A5 2.09135 0.00000 0.00001 0.00002 0.00003 2.09138 A6 2.09340 0.00000 0.00000 -0.00003 -0.00003 2.09337 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10691 0.00000 0.00004 -0.00004 -0.00001 2.10690 A9 2.08050 0.00000 -0.00004 0.00004 0.00001 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10390 0.00000 -0.00004 0.00002 -0.00002 2.10388 A12 2.09659 0.00001 0.00004 -0.00001 0.00003 2.09662 A13 2.09959 0.00000 -0.00001 0.00001 0.00000 2.09960 A14 2.09375 0.00000 0.00000 -0.00003 -0.00003 2.09372 A15 2.08981 0.00000 0.00001 0.00002 0.00003 2.08984 A16 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A17 2.09287 -0.00001 -0.00001 -0.00003 -0.00004 2.09283 A18 2.09217 0.00000 0.00000 0.00003 0.00003 2.09220 A19 1.96481 0.00000 0.00000 -0.00004 -0.00004 1.96477 A20 1.90089 0.00001 0.00002 0.00007 0.00009 1.90099 A21 1.97786 0.00000 0.00001 0.00003 0.00004 1.97789 A22 1.91537 -0.00001 -0.00002 -0.00004 -0.00006 1.91531 A23 1.90227 0.00000 -0.00001 -0.00002 -0.00002 1.90224 A24 1.79469 0.00000 -0.00001 0.00000 -0.00001 1.79468 A25 1.96178 0.00000 0.00004 0.00001 0.00005 1.96183 A26 1.91809 0.00001 0.00003 0.00005 0.00008 1.91817 A27 1.98118 0.00000 -0.00009 0.00005 -0.00004 1.98114 A28 1.82834 0.00000 -0.00002 -0.00002 -0.00004 1.82830 A29 1.87180 0.00000 0.00003 -0.00003 0.00000 1.87180 A30 1.89521 -0.00001 0.00001 -0.00008 -0.00007 1.89515 A31 2.08404 0.00000 0.00004 0.00000 0.00004 2.08409 A32 1.77640 0.00001 0.00001 0.00003 0.00004 1.77644 A33 1.80188 0.00000 0.00001 -0.00002 -0.00001 1.80188 A34 1.91206 0.00000 -0.00001 -0.00002 -0.00003 1.91203 D1 -0.01324 0.00000 0.00000 0.00003 0.00002 -0.01322 D2 3.12623 0.00000 0.00005 -0.00015 -0.00010 3.12613 D3 3.13423 0.00000 0.00000 0.00009 0.00010 3.13432 D4 -0.00949 0.00000 0.00006 -0.00008 -0.00003 -0.00951 D5 0.01090 0.00000 -0.00002 -0.00003 -0.00005 0.01084 D6 -3.13217 0.00000 -0.00004 -0.00002 -0.00005 -3.13222 D7 -3.13658 0.00000 -0.00003 -0.00009 -0.00013 -3.13670 D8 0.00355 0.00000 -0.00005 -0.00008 -0.00013 0.00342 D9 0.00046 0.00000 0.00005 -0.00001 0.00004 0.00050 D10 3.10240 0.00000 0.00007 0.00001 0.00008 3.10248 D11 -3.13901 0.00000 0.00000 0.00016 0.00016 -3.13885 D12 -0.03707 0.00000 0.00002 0.00018 0.00020 -0.03687 D13 0.01455 0.00000 -0.00006 0.00000 -0.00007 0.01448 D14 -3.09595 0.00000 -0.00008 0.00004 -0.00004 -3.09599 D15 -3.08799 0.00000 -0.00009 -0.00002 -0.00011 -3.08810 D16 0.08470 0.00000 -0.00011 0.00003 -0.00008 0.08462 D17 1.89268 0.00000 0.00016 -0.00013 0.00003 1.89271 D18 -2.26211 0.00000 0.00015 -0.00016 -0.00001 -2.26211 D19 -0.27618 0.00000 0.00016 -0.00010 0.00006 -0.27612 D20 -1.28823 0.00000 0.00018 -0.00011 0.00007 -1.28816 D21 0.84016 0.00000 0.00018 -0.00014 0.00003 0.84020 D22 2.82609 0.00000 0.00019 -0.00008 0.00011 2.82619 D23 -0.01693 0.00000 0.00004 0.00000 0.00004 -0.01689 D24 3.13349 0.00000 0.00008 -0.00013 -0.00005 3.13344 D25 3.09370 0.00000 0.00005 -0.00005 0.00001 3.09371 D26 -0.03906 0.00000 0.00010 -0.00018 -0.00008 -0.03914 D27 -2.83632 0.00000 -0.00024 0.00016 -0.00008 -2.83640 D28 1.41804 0.00000 -0.00026 0.00014 -0.00012 1.41792 D29 -0.70803 0.00000 -0.00024 0.00017 -0.00007 -0.70810 D30 0.33662 0.00000 -0.00026 0.00021 -0.00005 0.33657 D31 -1.69220 0.00000 -0.00028 0.00019 -0.00009 -1.69230 D32 2.46491 0.00001 -0.00026 0.00022 -0.00004 2.46487 D33 0.00428 0.00000 0.00001 0.00002 0.00002 0.00431 D34 -3.13584 0.00000 0.00002 0.00000 0.00002 -3.13582 D35 3.13706 0.00000 -0.00004 0.00015 0.00011 3.13718 D36 -0.00306 0.00000 -0.00002 0.00014 0.00011 -0.00295 D37 -1.10414 0.00000 0.00020 0.00009 0.00029 -1.10385 D38 1.05396 0.00000 0.00021 0.00006 0.00026 1.05422 D39 3.07627 0.00000 0.00019 0.00002 0.00021 3.07648 D40 0.41573 0.00000 0.00049 -0.00020 0.00029 0.41603 D41 2.39836 0.00000 0.00049 -0.00022 0.00027 2.39863 D42 2.59332 0.00000 0.00050 -0.00017 0.00034 2.59366 D43 -1.70724 0.00000 0.00050 -0.00019 0.00031 -1.70692 D44 -1.72303 0.00000 0.00050 -0.00024 0.00026 -1.72276 D45 0.25960 0.00000 0.00050 -0.00026 0.00024 0.25984 D46 0.46605 0.00000 -0.00049 0.00008 -0.00041 0.46564 D47 -1.43296 0.00000 -0.00050 0.00009 -0.00041 -1.43337 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.159289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1129 -DE/DX = 0.0 ! ! R18 R(11,18) 1.8414 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(18,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9006 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0437 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0548 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8257 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0404 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7171 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2041 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3054 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5447 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1258 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.963 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7373 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2147 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9126 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8727 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5751 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9132 -DE/DX = 0.0 ! ! A21 A(3,10,16) 113.3229 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7425 -DE/DX = 0.0 ! ! A23 A(7,10,16) 108.9918 -DE/DX = 0.0 ! ! A24 A(15,10,16) 102.8282 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4015 -DE/DX = 0.0 ! ! A26 A(4,11,17) 109.8983 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.5132 -DE/DX = 0.0 ! ! A28 A(14,11,17) 104.7559 -DE/DX = 0.0 ! ! A29 A(14,11,18) 107.2463 -DE/DX = 0.0 ! ! A30 A(17,11,18) 108.5877 -DE/DX = 0.0 ! ! A31 A(10,15,18) 119.4069 -DE/DX = 0.0 ! ! A32 A(11,18,15) 101.7803 -DE/DX = 0.0 ! ! A33 A(11,18,19) 103.2403 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.5531 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7588 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1197 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.578 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5435 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6243 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.46 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7126 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2031 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0264 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7545 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8519 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1239 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8337 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3847 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9287 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8529 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4428 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6091 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -15.8239 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8104 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1378 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 161.9229 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9699 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.536 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2561 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.238 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.5091 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 81.2476 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -40.5672 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.2872 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -96.9561 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 141.2291 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2453 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6704 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7405 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1752 -DE/DX = 0.0 ! ! D37 D(3,10,15,18) -63.2624 -DE/DX = 0.0 ! ! D38 D(7,10,15,18) 60.3873 -DE/DX = 0.0 ! ! D39 D(16,10,15,18) 176.2573 -DE/DX = 0.0 ! ! D40 D(4,11,18,15) 23.8197 -DE/DX = 0.0 ! ! D41 D(4,11,18,19) 137.4159 -DE/DX = 0.0 ! ! D42 D(14,11,18,15) 148.5863 -DE/DX = 0.0 ! ! D43 D(14,11,18,19) -97.8176 -DE/DX = 0.0 ! ! D44 D(17,11,18,15) -98.7222 -DE/DX = 0.0 ! ! D45 D(17,11,18,19) 14.8739 -DE/DX = 0.0 ! ! D46 D(10,15,18,11) 26.7027 -DE/DX = 0.0 ! ! D47 D(10,15,18,19) -82.1025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803596 0.997138 0.037299 2 6 0 -0.733213 1.877438 0.206218 3 6 0 0.565295 1.382997 0.383866 4 6 0 0.795730 -0.006569 0.392099 5 6 0 -0.285474 -0.884280 0.203092 6 6 0 -1.576621 -0.383765 0.029522 7 1 0 2.136939 2.351540 1.546189 8 1 0 -2.812300 1.384520 -0.093633 9 1 0 -0.909297 2.952574 0.197699 10 6 0 1.731829 2.320245 0.516443 11 6 0 2.156856 -0.543693 0.636887 12 1 0 -0.118427 -1.959742 0.199943 13 1 0 -2.410357 -1.070498 -0.111064 14 1 0 2.258138 -1.597246 0.316289 15 8 0 2.759501 1.914604 -0.395824 16 1 0 1.504004 3.354043 0.186755 17 1 0 2.367398 -0.558424 1.729629 18 16 0 3.486453 0.413134 -0.204198 19 8 0 4.533194 0.501913 0.816905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425003 1.400769 0.000000 4 C 2.808880 2.433455 1.408567 0.000000 5 C 2.423204 2.797779 2.428380 1.405384 0.000000 6 C 1.399454 2.419834 2.799073 2.429360 1.395601 7 H 4.431588 3.202822 2.181545 2.948125 4.259404 8 H 1.088435 2.157656 3.411180 3.897300 3.408864 9 H 2.156207 1.089493 2.161632 3.420736 3.887240 10 C 3.805184 2.523639 1.502270 2.511136 3.799563 11 C 4.291718 3.794714 2.511817 1.483606 2.503828 12 H 3.407255 3.886123 3.416900 2.165062 1.088362 13 H 2.159928 3.406435 3.888328 3.415276 2.156038 14 H 4.827665 4.586255 3.428139 2.162091 2.644068 15 O 4.674526 3.544417 2.388527 2.857992 4.179034 16 H 4.064180 2.680650 2.192043 3.440571 4.600640 17 H 4.762451 4.227055 2.971157 2.136275 3.078022 18 S 5.327664 4.485333 3.133627 2.787779 4.009564 19 O 6.403745 5.477231 4.087549 3.795741 5.051521 6 7 8 9 10 6 C 0.000000 7 H 4.855172 0.000000 8 H 2.160764 5.302745 0.000000 9 H 3.406576 3.385147 2.482959 0.000000 10 C 4.300535 1.107010 4.679411 2.734408 0.000000 11 C 3.785937 3.034732 5.379979 4.670981 2.897809 12 H 2.153852 5.048386 4.304327 4.975573 4.673533 13 H 1.089257 5.927455 2.487765 4.305069 5.389676 14 H 4.032388 4.137663 5.896466 5.545050 3.957752 15 O 4.925989 2.085644 5.605111 3.858722 1.432789 16 H 4.846255 1.803796 4.752696 2.446492 1.108755 17 H 4.298389 2.924834 5.824825 5.040898 3.187869 18 S 5.130730 2.939806 6.374175 5.092436 2.689815 19 O 6.223684 3.113682 7.454151 6.000822 3.353246 11 12 13 14 15 11 C 0.000000 12 H 2.715332 0.000000 13 H 4.657938 2.477988 0.000000 14 H 1.105900 2.406865 4.717514 0.000000 15 O 2.733660 4.862917 5.976567 3.618226 0.000000 16 H 3.977585 5.555967 5.915022 5.010066 1.996912 17 H 1.112937 3.237738 5.145610 1.757446 3.284382 18 S 1.841405 4.334631 6.081300 2.412736 1.679164 19 O 2.602438 5.298865 7.179589 3.135756 2.571458 16 17 18 19 16 H 0.000000 17 H 4.293403 0.000000 18 S 3.568178 2.436370 0.000000 19 O 4.208055 2.578382 1.464992 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 -3.168588 0.455797 -0.086903 2 6 0 -2.060174 1.284344 0.097780 3 6 0 -0.779387 0.731276 0.223691 4 6 0 -0.605317 -0.665206 0.163700 5 6 0 -1.724850 -1.489814 -0.040685 6 6 0 -2.997953 -0.931162 -0.162413 7 1 0 0.853765 1.582156 1.393286 8 1 0 -4.163248 0.888389 -0.177504 9 1 0 -2.192694 2.364844 0.142001 10 6 0 0.426639 1.614546 0.372510 11 6 0 0.737674 -1.266459 0.353326 12 1 0 -1.601611 -2.569742 -0.096371 13 1 0 -3.861540 -1.577165 -0.315313 14 1 0 0.789578 -2.307241 -0.016936 15 8 0 1.418065 1.211213 -0.580005 16 1 0 0.234157 2.670679 0.095256 17 1 0 0.969862 -1.340011 1.439285 18 16 0 2.087375 -0.325073 -0.473033 19 8 0 3.157620 -0.325048 0.527355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255202 0.6886008 0.5673444 ********************************************************************** 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 -1.11127 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -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 -- -0.47520 -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 -1.11127 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02688 0.30640 -0.20261 -0.33281 0.12040 2 1PX 0.01673 0.11472 -0.04469 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04224 -0.01898 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00642 -0.01723 5 2 C 1S 0.04612 0.33292 -0.10996 -0.30110 -0.25338 6 1PX 0.02295 0.03504 0.06222 0.06707 -0.15214 7 1PY -0.01835 -0.11933 0.06336 0.03181 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13617 0.38615 0.06613 -0.01077 -0.39829 10 1PX 0.04638 -0.06549 0.14802 0.11089 -0.00912 11 1PY -0.02674 -0.06333 0.06624 -0.16875 -0.10189 12 1PZ -0.00316 -0.01563 0.00183 0.01145 -0.01945 13 4 C 1S 0.15805 0.36637 -0.05444 0.40559 -0.04531 14 1PX 0.04853 -0.09683 0.08980 0.10179 -0.07738 15 1PY 0.02179 0.06030 0.05208 -0.11168 -0.16547 16 1PZ 0.00246 -0.00854 0.00770 0.01289 -0.02785 17 5 C 1S 0.05813 0.32381 -0.18360 0.18950 0.29212 18 1PX 0.02543 -0.00044 0.03878 0.16875 -0.10618 19 1PY 0.02357 0.12510 -0.04903 -0.00470 0.00590 20 1PZ 0.00426 0.00907 -0.00016 0.02323 -0.01416 21 6 C 1S 0.02883 0.30697 -0.21954 -0.15096 0.36054 22 1PX 0.01699 0.09889 -0.04655 0.06042 0.04429 23 1PY 0.00712 0.06951 -0.03946 -0.11450 -0.02414 24 1PZ 0.00255 0.01735 -0.00894 0.00023 0.00383 25 7 H 1S 0.07075 0.06270 0.13007 -0.02909 -0.11221 26 8 H 1S 0.00539 0.08616 -0.06562 -0.13327 0.04947 27 9 H 1S 0.01370 0.09940 -0.02194 -0.12626 -0.12385 28 10 C 1S 0.16117 0.18104 0.35703 -0.09945 -0.26644 29 1PX 0.04581 -0.04947 0.10905 -0.02857 0.18794 30 1PY -0.07159 -0.04998 -0.06430 -0.03239 0.00293 31 1PZ -0.03869 -0.02530 -0.10943 0.04078 -0.06860 32 11 C 1S 0.23193 0.08723 -0.01226 0.44144 -0.02788 33 1PX 0.04991 -0.09983 -0.01382 -0.11243 0.00171 34 1PY 0.07261 0.02396 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00258 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10092 0.12470 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05847 0.15378 38 14 H 1S 0.07888 0.03200 -0.02008 0.19529 0.00350 39 15 O 1S 0.32454 0.07899 0.59705 -0.20637 0.41901 40 1PX -0.00069 -0.07349 -0.13741 0.01271 0.07839 41 1PY -0.12124 0.02230 -0.00704 -0.02892 -0.08756 42 1PZ 0.09597 0.03305 0.14165 -0.03830 -0.01339 43 16 H 1S 0.04344 0.06845 0.13036 -0.06316 -0.12684 44 17 H 1S 0.09760 0.02875 -0.01009 0.17637 -0.02084 45 18 S 1S 0.57415 -0.15254 -0.08850 0.02184 0.06609 46 1PX 0.05115 -0.11355 -0.18567 -0.14058 -0.07116 47 1PY 0.06734 0.00450 0.12771 -0.09945 0.12194 48 1PZ 0.23573 -0.07905 -0.09890 -0.00697 -0.05455 49 1D 0 -0.00365 -0.00591 -0.01743 -0.00589 -0.01520 50 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00841 51 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 52 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 53 1D-2 -0.00736 0.00014 -0.01541 0.01636 -0.01551 54 19 O 1S 0.47018 -0.24423 -0.33626 -0.18702 -0.13305 55 1PX -0.21758 0.08186 0.08830 0.02089 0.01675 56 1PY 0.00871 0.00107 0.02106 -0.02018 0.02144 57 1PZ -0.16647 0.07858 0.09287 0.04594 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14405 -0.21355 0.20144 2 1PX -0.03765 -0.12613 -0.02548 0.12817 -0.07093 3 1PY -0.14867 -0.12475 -0.20586 0.14109 0.16126 4 1PZ -0.01416 -0.02348 -0.01597 0.02449 0.00486 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30059 -0.08855 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04599 0.17446 -0.01066 8 1PZ 0.01764 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05678 -0.17341 0.25410 -0.09597 -0.17862 10 1PX 0.13363 0.18472 0.06766 -0.15520 0.13890 11 1PY 0.02205 0.13584 -0.00431 0.31348 -0.07399 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19598 -0.10109 -0.27454 0.12797 14 1PX -0.16202 0.19738 0.00122 -0.07479 -0.12842 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00462 -0.03356 -0.04563 17 5 C 1S 0.32380 -0.12603 -0.09550 0.30201 0.15641 18 1PX -0.07453 -0.14318 -0.21457 -0.09923 0.21974 19 1PY -0.00019 -0.05843 0.04708 -0.17917 0.00726 20 1PZ -0.00821 -0.02002 -0.03031 -0.02775 0.02229 21 6 C 1S 0.17634 0.28053 0.23752 -0.01768 -0.21940 22 1PX 0.10662 -0.14617 -0.04370 0.16226 0.08421 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01729 25 7 H 1S 0.13598 0.17827 0.01074 0.03742 0.21807 26 8 H 1S -0.13970 0.15050 -0.09800 -0.13268 0.17184 27 9 H 1S -0.12457 -0.03937 -0.11005 0.23383 -0.02777 28 10 C 1S 0.31057 0.33309 -0.01354 0.07127 0.21297 29 1PX 0.00170 0.02234 -0.18103 -0.04603 0.06383 30 1PY 0.03845 0.07001 -0.11174 0.11507 0.06732 31 1PZ 0.00346 0.05456 0.10450 0.03120 0.19304 32 11 C 1S -0.28671 0.31363 -0.14196 0.07444 -0.24169 33 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 34 1PY -0.01343 -0.04467 0.14048 -0.10894 0.12970 35 1PZ 0.02108 0.02319 -0.06152 -0.02972 -0.11072 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23685 0.07993 37 13 H 1S 0.08698 0.16958 0.14881 0.00057 -0.18706 38 14 H 1S -0.12408 0.16186 -0.12590 0.10701 -0.16384 39 15 O 1S -0.08163 -0.24105 -0.18902 -0.03718 -0.21664 40 1PX -0.12557 -0.14560 0.12041 0.04654 0.07216 41 1PY 0.17251 0.12110 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06064 -0.01223 0.11146 43 16 H 1S 0.15128 0.17106 -0.06174 0.10111 0.10232 44 17 H 1S -0.11918 0.16344 -0.08573 0.03903 -0.18523 45 18 S 1S -0.20951 0.00604 0.35367 0.19690 0.25818 46 1PX 0.19609 -0.07566 -0.12614 -0.06251 0.00119 47 1PY -0.01400 -0.17735 0.06908 -0.03582 0.08580 48 1PZ 0.04184 0.06670 -0.04774 -0.01061 -0.03128 49 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00506 50 1D+1 0.03286 -0.02206 -0.01751 -0.01247 0.00231 51 1D-1 0.01442 -0.00147 -0.00644 -0.00708 0.01451 52 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 53 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 54 19 O 1S 0.31410 -0.07834 -0.33252 -0.20447 -0.23219 55 1PX 0.00810 -0.01852 -0.07707 -0.05531 -0.09311 56 1PY 0.00213 -0.04313 0.02071 -0.01354 0.04740 57 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10492 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 -0.03646 -0.03905 0.04939 -0.17764 0.03591 2 1PX 0.26429 0.14711 -0.19831 0.03467 -0.24580 3 1PY -0.10021 -0.17438 -0.21504 -0.03007 0.10485 4 1PZ 0.01696 0.04379 -0.05872 -0.00102 0.03502 5 2 C 1S -0.03858 -0.00063 -0.09828 0.15339 -0.04270 6 1PX 0.01338 0.08693 0.26107 -0.02159 0.09919 7 1PY -0.25876 -0.11424 -0.00215 0.28918 -0.06194 8 1PZ -0.03410 0.07933 -0.00698 0.01132 0.08540 9 3 C 1S -0.06883 -0.06151 0.07097 -0.17188 0.13833 10 1PX -0.17983 -0.16734 -0.08912 -0.11994 -0.11036 11 1PY -0.12330 0.05272 0.20614 -0.14745 -0.10535 12 1PZ -0.07954 0.15602 -0.08144 -0.02471 0.11183 13 4 C 1S -0.06735 -0.02087 0.04978 0.24098 -0.01278 14 1PX -0.20586 -0.05648 -0.10245 0.10636 -0.13913 15 1PY 0.07920 -0.11048 -0.20080 -0.03970 0.13039 16 1PZ -0.06009 0.13036 -0.11320 0.00715 0.19610 17 5 C 1S -0.02850 -0.07720 -0.02632 -0.15241 0.04468 18 1PX -0.04225 0.01725 0.28552 0.02478 0.05344 19 1PY 0.25419 0.16369 0.03826 0.20122 -0.19299 20 1PZ -0.00356 0.07823 -0.00014 0.01499 0.10874 21 6 C 1S -0.04386 0.03943 -0.01457 0.16545 -0.07916 22 1PX 0.23807 0.04779 -0.18848 -0.20293 -0.16003 23 1PY 0.16298 0.14691 0.20915 -0.15627 -0.11262 24 1PZ 0.03359 0.05036 -0.02942 -0.03826 0.04211 25 7 H 1S -0.02894 0.28768 -0.14907 0.02969 -0.00507 26 8 H 1S -0.19989 -0.15692 0.09198 -0.12178 0.20461 27 9 H 1S -0.18515 -0.07755 -0.06603 0.28375 -0.07222 28 10 C 1S 0.00243 0.08373 0.02759 -0.03046 -0.05795 29 1PX 0.21326 0.03285 -0.23626 0.20236 0.06799 30 1PY 0.12243 0.17634 0.25070 0.23499 0.01960 31 1PZ -0.13529 0.39217 -0.15883 -0.00568 0.00503 32 11 C 1S 0.01434 0.08396 -0.02394 -0.02309 -0.03711 33 1PX 0.26353 -0.07529 -0.06586 -0.20337 0.10569 34 1PY -0.06082 -0.14471 -0.19868 0.21121 -0.04779 35 1PZ -0.03802 0.21949 -0.19910 -0.06080 0.40018 36 12 H 1S -0.17752 -0.14503 -0.01210 -0.21934 0.15857 37 13 H 1S -0.20946 -0.06871 0.01242 0.26461 0.09128 38 14 H 1S 0.05378 0.07315 0.15086 -0.14480 -0.06990 39 15 O 1S -0.02252 0.06251 0.10217 -0.01714 0.07735 40 1PX -0.17470 0.41790 0.04763 0.05487 0.09945 41 1PY 0.25450 -0.10497 0.08575 0.20168 0.24953 42 1PZ 0.13240 -0.03292 -0.27614 0.08774 0.04335 43 16 H 1S 0.06518 0.08425 0.22606 0.12439 -0.02784 44 17 H 1S 0.02091 0.17284 -0.13896 -0.08836 0.25621 45 18 S 1S 0.12210 -0.09822 0.13222 0.07331 0.00087 46 1PX -0.00108 0.06197 0.11112 0.08895 0.24310 47 1PY -0.25233 0.25731 -0.04063 -0.02579 -0.03160 48 1PZ 0.08258 -0.03882 -0.14321 0.02336 0.09693 49 1D 0 0.01984 -0.01268 -0.00701 0.01014 0.03325 50 1D+1 -0.00778 -0.00248 0.02734 0.01124 0.03078 51 1D-1 -0.00403 0.00516 -0.01150 0.01541 0.00064 52 1D+2 0.02152 -0.04857 0.00948 0.02836 0.01466 53 1D-2 0.02824 -0.00990 0.00659 0.01971 0.00488 54 19 O 1S -0.18130 0.05448 -0.07039 -0.13493 -0.26638 55 1PX -0.12871 0.06873 0.00247 -0.09833 -0.23380 56 1PY -0.11579 0.13601 -0.02674 0.01363 -0.03232 57 1PZ -0.06973 0.04193 -0.16186 -0.14308 -0.24376 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 -0.02643 -0.02479 0.04896 0.00857 -0.00569 2 1PX -0.02799 -0.14405 0.31513 -0.13179 -0.03054 3 1PY -0.09413 -0.24044 -0.16691 -0.02462 0.14471 4 1PZ -0.02180 -0.01781 0.01840 -0.02888 -0.28185 5 2 C 1S 0.07377 0.00325 0.05151 -0.01205 -0.02365 6 1PX 0.20680 0.14194 0.02285 0.16198 0.02785 7 1PY -0.11122 0.31176 -0.26376 -0.06591 -0.04023 8 1PZ 0.01556 0.04147 -0.03686 0.00109 -0.30286 9 3 C 1S 0.05050 -0.05517 -0.03509 -0.02816 0.01562 10 1PX -0.24208 0.05223 -0.04637 -0.23506 -0.00474 11 1PY 0.00866 0.22823 0.16954 -0.02551 -0.03958 12 1PZ -0.02792 0.01953 -0.03912 -0.04933 -0.31842 13 4 C 1S -0.02310 -0.00835 -0.02873 0.01258 -0.00470 14 1PX -0.06375 -0.19292 0.31428 -0.05758 -0.02937 15 1PY -0.06589 -0.23390 -0.17472 0.00748 0.07038 16 1PZ -0.10952 0.05084 0.07341 -0.02544 -0.21922 17 5 C 1S -0.04397 0.05628 -0.02656 0.04631 -0.01040 18 1PX 0.22701 0.16590 0.04458 0.11077 -0.02483 19 1PY -0.16983 0.24946 -0.30866 -0.09422 0.08300 20 1PZ -0.03866 0.09619 0.00873 -0.00627 -0.24629 21 6 C 1S -0.01186 0.03087 0.00718 -0.05091 -0.01248 22 1PX -0.30097 0.03833 -0.06401 -0.10171 0.04970 23 1PY 0.02175 0.23849 0.16919 0.01354 -0.10786 24 1PZ -0.06577 0.05551 0.01182 -0.02272 -0.26716 25 7 H 1S 0.16614 -0.10289 -0.12308 -0.00531 -0.10308 26 8 H 1S -0.02127 0.01396 -0.23531 0.08912 0.08109 27 9 H 1S -0.06524 0.21084 -0.16860 -0.06328 -0.05292 28 10 C 1S -0.03884 -0.02667 -0.00108 -0.02877 0.01767 29 1PX 0.31785 -0.02235 -0.03361 0.03407 -0.00221 30 1PY -0.22099 -0.25376 -0.00274 0.30769 0.12037 31 1PZ 0.15723 -0.13004 -0.16973 -0.00200 -0.15691 32 11 C 1S -0.03308 -0.04090 0.00306 0.00332 0.03002 33 1PX 0.01336 0.05149 -0.29640 0.20686 0.00076 34 1PY -0.17293 0.05646 0.27202 0.37700 -0.14764 35 1PZ -0.26521 0.26242 0.12256 0.06011 0.15408 36 12 H 1S 0.12272 -0.14286 0.20595 0.09536 -0.05858 37 13 H 1S 0.16433 -0.11511 -0.03388 0.02882 0.04115 38 14 H 1S 0.16373 -0.12527 -0.21399 -0.25630 0.07466 39 15 O 1S -0.08674 -0.09462 -0.07441 0.00061 -0.13149 40 1PX -0.00540 -0.20104 -0.11038 0.06631 0.07020 41 1PY -0.03337 -0.16128 -0.00516 -0.00467 -0.10289 42 1PZ 0.41545 0.19963 0.06940 -0.05484 0.19109 43 16 H 1S -0.24368 -0.15758 0.02566 0.19863 0.12736 44 17 H 1S -0.17853 0.15953 0.02337 0.06221 0.12813 45 18 S 1S -0.03569 -0.04595 0.00189 0.00249 -0.07233 46 1PX -0.04660 -0.04162 0.07938 -0.35365 0.03916 47 1PY -0.01387 0.06294 0.11238 -0.05363 0.29834 48 1PZ 0.07248 0.14111 0.04330 0.14712 0.09107 49 1D 0 -0.01227 0.02120 0.01136 0.03202 0.00996 50 1D+1 -0.01098 0.00463 0.02364 -0.06304 0.01072 51 1D-1 0.02784 0.01060 0.02421 -0.02160 0.04716 52 1D+2 -0.01564 -0.00415 0.03821 -0.04431 -0.01686 53 1D-2 0.00394 -0.02675 -0.00063 0.01603 0.02867 54 19 O 1S 0.01449 -0.04434 -0.09214 0.16026 -0.04440 55 1PX -0.00562 -0.13487 -0.10108 -0.02423 -0.10126 56 1PY 0.01891 0.03284 0.12574 -0.05690 0.39297 57 1PZ 0.06309 0.06923 -0.13756 0.48968 0.01284 21 22 23 24 25 O O O O O Eigenvalues -- -0.47520 -0.46836 -0.45467 -0.44918 -0.40690 1 1 C 1S -0.03458 0.01994 -0.00274 0.00530 -0.00435 2 1PX 0.14563 -0.24491 -0.18717 -0.04968 0.01544 3 1PY 0.19200 0.03380 0.06969 0.28385 0.01839 4 1PZ 0.21823 0.24635 -0.07507 -0.05066 0.02131 5 2 C 1S 0.02101 -0.03560 0.00642 -0.00017 0.01214 6 1PX -0.18467 0.13856 0.21469 0.07371 -0.01321 7 1PY -0.20967 -0.01919 -0.07144 -0.26927 -0.02515 8 1PZ 0.10196 0.23506 -0.03872 -0.03163 0.06118 9 3 C 1S -0.05182 0.04020 -0.02450 0.00670 -0.00345 10 1PX -0.00543 -0.13332 -0.23178 -0.06424 0.01582 11 1PY -0.02213 0.02940 0.06399 0.32041 0.07780 12 1PZ 0.06510 0.11104 -0.07084 0.02644 0.07213 13 4 C 1S 0.02723 -0.01671 -0.01580 0.00345 -0.02675 14 1PX -0.23483 0.14582 0.06309 0.06408 -0.08796 15 1PY -0.08588 0.01266 -0.07062 -0.31110 -0.06698 16 1PZ 0.12138 0.12164 0.02589 -0.04533 -0.06565 17 5 C 1S -0.04598 0.00734 0.01905 -0.00071 0.03471 18 1PX 0.16290 -0.26772 -0.10381 -0.03830 0.10835 19 1PY 0.10534 0.03751 0.07491 0.28198 0.06045 20 1PZ 0.23545 0.17582 -0.01624 -0.05780 -0.05715 21 6 C 1S 0.00399 -0.01103 -0.01985 0.00390 -0.00698 22 1PX -0.28394 0.21124 0.11686 0.07162 -0.05241 23 1PY -0.24555 -0.05699 -0.07450 -0.27256 -0.01306 24 1PZ 0.16076 0.28827 -0.02700 -0.09341 -0.05159 25 7 H 1S -0.11854 -0.14354 0.02848 0.07468 0.11498 26 8 H 1S -0.08116 0.18778 0.16868 0.13985 -0.01065 27 9 H 1S -0.13039 -0.04019 -0.07876 -0.24125 -0.01882 28 10 C 1S 0.07060 -0.04639 -0.00058 0.01234 -0.00420 29 1PX -0.06092 0.03666 0.17674 -0.09179 0.01815 30 1PY 0.06370 0.10374 0.02669 -0.15912 -0.16239 31 1PZ -0.19140 -0.16187 -0.02804 0.11854 0.11121 32 11 C 1S -0.05409 0.05961 0.05627 0.01876 0.07618 33 1PX 0.06241 -0.13940 -0.06228 -0.17236 0.23189 34 1PY -0.15424 -0.01714 0.15798 0.11561 0.19930 35 1PZ 0.09413 -0.25000 0.13700 -0.05151 -0.04654 36 12 H 1S -0.10273 -0.05521 -0.06467 -0.24091 -0.02297 37 13 H 1S 0.28406 -0.14955 -0.04988 0.10280 0.04786 38 14 H 1S 0.05424 0.09800 -0.12249 -0.07980 -0.08928 39 15 O 1S -0.11374 -0.07692 -0.07927 0.08785 0.04195 40 1PX -0.26900 0.04164 -0.12215 0.01039 -0.13646 41 1PY -0.28231 0.06687 -0.13227 0.05325 0.32744 42 1PZ 0.00517 0.22285 0.16906 -0.10948 -0.28768 43 16 H 1S 0.12775 0.07744 -0.00114 -0.14116 -0.16805 44 17 H 1S 0.05245 -0.17284 0.10516 -0.05515 0.03115 45 18 S 1S 0.07811 -0.02130 0.15651 -0.08945 0.07186 46 1PX -0.06692 -0.04668 0.04697 0.00658 -0.04222 47 1PY 0.09665 0.13871 -0.04971 -0.07266 -0.05551 48 1PZ -0.08709 0.09802 -0.29922 0.13850 -0.05365 49 1D 0 -0.00818 0.00847 -0.09588 0.03850 0.00606 50 1D+1 -0.00345 -0.00214 -0.06213 0.04365 -0.04962 51 1D-1 0.00754 0.05637 -0.00398 -0.02339 0.05689 52 1D+2 -0.01160 0.00263 0.03175 0.00655 0.07661 53 1D-2 -0.03065 0.06792 -0.03866 -0.02593 0.18997 54 19 O 1S 0.05571 -0.01090 0.08899 -0.05667 0.02102 55 1PX 0.08977 -0.09070 0.57404 -0.27658 0.18717 56 1PY 0.09278 0.35916 -0.13765 -0.18724 0.65552 57 1PZ 0.05951 0.06629 -0.28532 0.05084 -0.09812 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 0.01869 -0.00061 0.00235 0.00117 0.00344 2 1PX 0.10101 0.03028 0.05726 -0.02662 0.02747 3 1PY 0.05131 0.02047 0.03194 -0.01359 0.01579 4 1PZ 0.05874 -0.27932 -0.43693 0.17139 -0.19115 5 2 C 1S -0.02703 0.00495 -0.00633 0.01006 -0.01084 6 1PX -0.12907 0.07374 -0.01557 0.00674 0.02597 7 1PY -0.03343 0.03023 -0.00070 -0.00362 0.01947 8 1PZ -0.00504 -0.54699 0.04065 0.08593 -0.31232 9 3 C 1S 0.07542 0.00855 0.01677 0.02135 0.00411 10 1PX 0.23465 0.03883 -0.03835 0.02679 -0.05769 11 1PY 0.16644 0.02746 -0.02350 0.01552 -0.01674 12 1PZ 0.01299 -0.26924 0.49436 -0.11613 0.49306 13 4 C 1S -0.00489 -0.00253 0.00393 0.00929 0.01875 14 1PX -0.06404 -0.02611 -0.05109 0.07289 0.05228 15 1PY -0.08085 -0.02732 -0.02667 -0.01150 0.01877 16 1PZ -0.04056 0.24945 0.46420 -0.13388 -0.24311 17 5 C 1S 0.02650 -0.00314 -0.00767 -0.02083 0.00205 18 1PX 0.10073 -0.07777 -0.01386 -0.02173 0.03589 19 1PY 0.06543 -0.03572 -0.00320 -0.00143 0.01732 20 1PZ 0.02927 0.55715 0.00146 -0.15321 -0.26582 21 6 C 1S 0.00549 0.00058 0.00282 0.00828 0.00111 22 1PX -0.06348 -0.02945 0.06332 0.01918 -0.06040 23 1PY -0.03047 -0.02172 0.03117 -0.00527 -0.03588 24 1PZ 0.03214 0.27772 -0.44737 0.04102 0.49856 25 7 H 1S -0.21915 0.07707 -0.11173 0.02715 -0.07637 26 8 H 1S -0.05830 0.00357 -0.00161 0.00633 -0.00264 27 9 H 1S -0.03721 -0.00073 -0.00079 0.00174 -0.00240 28 10 C 1S 0.00511 0.00921 -0.01115 0.02932 -0.05545 29 1PX -0.20372 0.03476 -0.01288 0.10639 -0.10500 30 1PY -0.08219 -0.06321 0.01307 -0.09902 0.06865 31 1PZ -0.15348 0.05667 -0.09940 -0.04744 0.08991 32 11 C 1S 0.02829 -0.01656 -0.04476 -0.11676 0.00784 33 1PX 0.14513 -0.02646 -0.07308 -0.24400 0.02747 34 1PY 0.10888 -0.01651 -0.06877 -0.16400 0.02802 35 1PZ -0.02907 -0.04850 -0.05613 0.22180 0.00785 36 12 H 1S -0.03601 -0.00347 -0.00153 -0.00712 -0.00037 37 13 H 1S 0.06440 -0.00237 -0.00406 -0.01364 0.00040 38 14 H 1S -0.05754 0.01679 0.04642 -0.00994 -0.03878 39 15 O 1S 0.01195 0.00287 -0.01971 -0.06240 0.10097 40 1PX 0.55844 0.04318 -0.05260 0.00866 -0.05961 41 1PY 0.28643 0.11631 0.06263 0.23430 -0.14616 42 1PZ 0.42350 -0.06539 0.08555 -0.00778 0.16575 43 16 H 1S -0.00586 -0.06905 0.03041 -0.08343 0.05580 44 17 H 1S 0.00736 -0.05424 -0.08833 0.09797 0.05347 45 18 S 1S 0.05433 0.08620 0.14767 0.38278 -0.05224 46 1PX 0.00704 -0.00670 -0.02492 0.13114 0.11033 47 1PY -0.04995 -0.04858 -0.04363 -0.05134 -0.24329 48 1PZ 0.01632 -0.07361 -0.10142 -0.44692 -0.15086 49 1D 0 -0.04944 0.02957 0.03111 0.15054 0.00990 50 1D+1 -0.09957 -0.01558 -0.02518 -0.04586 0.01610 51 1D-1 0.01513 0.01419 0.02960 0.05709 0.04873 52 1D+2 -0.05092 -0.01391 -0.02634 -0.09263 -0.02008 53 1D-2 0.04840 0.03157 0.01574 0.00016 -0.01869 54 19 O 1S 0.01615 0.01324 0.02086 0.03235 0.01357 55 1PX 0.26526 -0.01668 0.00146 -0.11695 -0.09592 56 1PY -0.07812 0.06268 0.05844 0.02034 0.11941 57 1PZ 0.02082 0.11172 0.16343 0.47893 0.01626 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 0.00135 -0.00312 0.00343 -0.00247 -0.00573 2 1PX -0.05563 0.01615 0.01814 -0.00920 0.04428 3 1PY -0.03210 0.00945 0.00727 -0.00777 0.02310 4 1PZ 0.47225 -0.15836 -0.14035 0.05011 -0.41414 5 2 C 1S -0.00457 0.01121 -0.01371 0.01181 0.01519 6 1PX 0.05075 0.02141 -0.03458 0.02002 -0.03436 7 1PY 0.02855 0.00277 -0.00224 -0.00631 -0.03069 8 1PZ -0.46017 -0.08994 0.13982 -0.03534 0.38795 9 3 C 1S 0.00448 0.01207 0.01152 -0.03491 -0.01612 10 1PX 0.00445 -0.01879 -0.00269 -0.02787 0.03669 11 1PY -0.00293 -0.01732 -0.01645 -0.01785 0.00243 12 1PZ -0.03399 0.26358 -0.04702 -0.00059 -0.34698 13 4 C 1S -0.00083 -0.03240 0.03609 0.04746 -0.00225 14 1PX -0.07551 -0.00997 0.03192 0.07046 -0.04210 15 1PY -0.03046 0.00336 -0.01211 -0.02201 -0.03260 16 1PZ 0.49030 -0.13364 -0.15914 0.04444 0.37966 17 5 C 1S -0.00869 0.00017 -0.04168 0.00722 0.00461 18 1PX 0.04962 0.01703 -0.05768 0.01406 0.05363 19 1PY 0.02527 0.01273 -0.03997 0.00455 0.02919 20 1PZ -0.46431 -0.12725 0.08202 0.00290 -0.39212 21 6 C 1S -0.00025 -0.00088 0.00841 0.00388 -0.00072 22 1PX 0.00063 -0.03506 0.00581 0.01280 -0.05295 23 1PY -0.00119 -0.01816 -0.00792 -0.00293 -0.02920 24 1PZ -0.00237 0.26920 0.03534 -0.03496 0.41842 25 7 H 1S 0.01133 -0.00963 0.02498 0.02387 0.05113 26 8 H 1S -0.00090 0.00227 -0.00272 0.00521 0.00389 27 9 H 1S 0.00320 0.00156 0.00250 -0.00039 0.00021 28 10 C 1S -0.01503 0.05197 -0.07240 0.01323 0.05572 29 1PX -0.02865 0.14380 -0.14853 -0.01462 0.07547 30 1PY 0.00961 -0.07136 0.06676 -0.01702 -0.05807 31 1PZ 0.02484 -0.12880 0.12422 -0.01444 -0.09443 32 11 C 1S -0.05326 -0.02199 -0.19855 0.11107 0.02051 33 1PX -0.08972 -0.06121 -0.30070 0.21338 0.03635 34 1PY -0.06452 -0.06259 -0.24399 0.13777 0.03084 35 1PZ 0.02856 0.02461 0.19993 -0.13240 -0.01432 36 12 H 1S -0.00047 -0.00293 -0.00331 -0.00147 -0.00204 37 13 H 1S -0.00077 0.00021 -0.01248 0.00080 -0.00041 38 14 H 1S 0.02798 0.05307 -0.02936 0.03088 0.02027 39 15 O 1S 0.01485 -0.17196 0.09653 0.02555 -0.02044 40 1PX -0.01051 -0.05827 -0.08225 -0.11014 0.10934 41 1PY 0.02395 0.31453 0.00244 -0.13156 -0.06754 42 1PZ -0.01788 -0.21796 0.00819 -0.06144 -0.07149 43 16 H 1S -0.00383 -0.05280 0.00111 0.01444 0.00091 44 17 H 1S -0.08883 -0.00656 -0.02576 -0.05516 -0.07120 45 18 S 1S 0.05996 0.14297 0.20098 0.01978 -0.03843 46 1PX -0.10164 -0.14281 -0.06830 0.71387 0.02855 47 1PY -0.07637 0.56895 -0.33004 0.11250 -0.08212 48 1PZ 0.17515 0.24994 0.53586 0.19084 -0.00553 49 1D 0 -0.03174 0.01488 -0.09657 -0.06896 -0.03123 50 1D+1 -0.01454 -0.05904 -0.10742 -0.33902 0.00480 51 1D-1 0.01512 -0.08395 0.08430 -0.06066 -0.01799 52 1D+2 -0.01427 0.06120 -0.11132 -0.14443 -0.04237 53 1D-2 -0.00350 0.03134 -0.06734 0.00413 -0.00787 54 19 O 1S -0.01886 -0.03853 -0.10479 -0.16291 0.00212 55 1PX 0.09834 0.18885 0.31314 0.13974 -0.01968 56 1PY 0.02822 -0.25899 0.13450 -0.02981 0.03264 57 1PZ -0.00947 0.01481 0.07468 0.31243 -0.00344 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 0.02552 0.07846 -0.00354 -0.08079 -0.03315 2 1PX 0.04202 0.13805 -0.02093 -0.05135 0.18300 3 1PY -0.00434 0.12656 -0.16970 0.16622 0.02991 4 1PZ 0.05979 -0.00350 -0.02365 0.01414 0.02327 5 2 C 1S 0.07754 -0.02982 0.09669 0.03612 0.02100 6 1PX 0.17926 0.13885 0.07678 -0.05724 0.29967 7 1PY -0.03941 0.08274 -0.13256 0.13929 -0.05366 8 1PZ -0.06375 0.06888 0.01729 -0.01796 0.03396 9 3 C 1S 0.05188 0.14641 -0.14019 -0.33356 -0.26581 10 1PX 0.20276 0.34596 -0.07734 -0.30796 0.03779 11 1PY -0.03446 0.29524 -0.31988 0.29200 -0.21607 12 1PZ 0.16649 -0.03619 -0.05835 0.02349 -0.00527 13 4 C 1S 0.04959 0.10396 0.21168 0.37261 -0.31326 14 1PX 0.23931 0.29208 0.29623 0.20180 0.10857 15 1PY -0.14184 0.08704 -0.33427 0.32340 0.23923 16 1PZ -0.06299 0.09607 0.04714 0.01749 0.00412 17 5 C 1S 0.00523 0.05032 -0.10778 -0.03510 0.03827 18 1PX 0.08387 0.20608 0.02893 -0.04476 0.38988 19 1PY -0.01770 0.07106 -0.16130 0.12616 0.15408 20 1PZ 0.06505 0.00365 -0.02116 0.01586 0.07160 21 6 C 1S 0.03561 0.06593 0.04388 0.07410 0.00763 22 1PX 0.08337 0.10455 0.12888 -0.03893 0.24943 23 1PY -0.04392 0.01206 -0.18322 0.17793 0.01590 24 1PZ -0.03851 0.03580 0.01176 0.00071 0.02855 25 7 H 1S -0.04337 0.01208 -0.00936 0.02692 -0.08301 26 8 H 1S 0.05077 0.02407 0.08184 -0.05628 0.22271 27 9 H 1S 0.00670 -0.07909 0.09134 -0.21371 0.07598 28 10 C 1S 0.09783 -0.31907 0.06868 0.19146 0.07319 29 1PX 0.49634 0.15205 -0.33324 -0.12235 -0.13596 30 1PY -0.12728 0.39596 -0.10812 -0.10615 -0.17755 31 1PZ -0.28034 0.21487 0.09024 -0.12945 0.06329 32 11 C 1S -0.11718 -0.11498 -0.14775 -0.13140 0.00861 33 1PX 0.15895 0.22059 0.37382 0.18396 -0.13810 34 1PY -0.14642 -0.10112 -0.22730 -0.05049 0.17381 35 1PZ 0.06494 0.07502 0.07165 0.13746 0.11444 36 12 H 1S -0.05062 0.00717 -0.11477 0.20282 0.08210 37 13 H 1S 0.01269 0.07482 -0.06390 0.01547 0.24338 38 14 H 1S -0.08298 0.03326 -0.11913 0.11670 0.22825 39 15 O 1S -0.10298 0.03715 0.03252 -0.01952 0.01445 40 1PX 0.28533 -0.20504 -0.07071 0.07507 0.02009 41 1PY -0.16312 0.04399 0.09333 0.00625 0.02750 42 1PZ -0.27800 0.12441 0.10416 -0.03606 0.00419 43 16 H 1S 0.11554 -0.08289 0.01737 -0.12173 0.11681 44 17 H 1S -0.02819 -0.06837 -0.06618 -0.10708 -0.10935 45 18 S 1S -0.05534 0.02864 0.01206 -0.00650 0.00642 46 1PX -0.01814 -0.02327 -0.07314 -0.04337 -0.00481 47 1PY -0.22405 0.11566 0.10449 -0.02648 -0.02342 48 1PZ 0.07747 -0.02803 -0.04716 0.00386 0.00831 49 1D 0 -0.10741 0.06641 0.08276 0.01153 0.04743 50 1D+1 0.07235 -0.01035 0.01773 0.04760 -0.02647 51 1D-1 -0.06453 0.00820 -0.00556 -0.02310 0.06020 52 1D+2 -0.17038 0.06441 0.03583 -0.07285 0.03236 53 1D-2 -0.10058 0.01611 0.08501 -0.04350 -0.02361 54 19 O 1S -0.00131 0.00246 0.01672 0.00712 -0.00062 55 1PX 0.00722 0.01061 -0.00232 0.00663 0.00615 56 1PY 0.10292 -0.03647 -0.04098 0.02103 -0.00036 57 1PZ -0.02463 0.00018 -0.02960 -0.02342 -0.00274 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 -0.08165 0.19907 0.13658 0.12947 0.02895 2 1PX 0.13824 0.21856 0.26019 0.17150 0.03175 3 1PY 0.52203 -0.12968 0.02911 0.15719 -0.02540 4 1PZ 0.04907 0.01461 0.03288 0.03407 0.00980 5 2 C 1S -0.04555 0.09851 -0.23948 -0.27181 0.01856 6 1PX 0.31244 0.41133 0.06374 0.00571 0.13419 7 1PY 0.15349 -0.04752 0.20733 0.21331 -0.09400 8 1PZ 0.05221 0.05131 0.01555 0.00437 -0.01290 9 3 C 1S -0.00666 -0.35239 -0.01986 0.20135 -0.04819 10 1PX 0.07740 0.29483 -0.16910 -0.14403 0.10393 11 1PY -0.26361 0.10297 0.09236 -0.02104 -0.15244 12 1PZ -0.02160 0.03095 -0.00154 0.00933 0.07613 13 4 C 1S -0.03297 0.30067 0.08073 0.08809 -0.09840 14 1PX -0.02598 -0.31117 -0.12667 -0.18248 0.07837 15 1PY -0.24042 0.06979 0.09602 -0.25012 -0.03644 16 1PZ 0.00320 -0.03318 0.02433 -0.09116 -0.02201 17 5 C 1S -0.00579 -0.09858 -0.25343 -0.23104 0.16578 18 1PX -0.23432 -0.32618 0.21142 -0.03846 -0.09453 19 1PY 0.05699 -0.11391 -0.18804 -0.25471 0.10208 20 1PZ -0.03564 -0.05193 -0.00039 -0.00491 0.00517 21 6 C 1S 0.10967 -0.20607 0.09625 0.13839 -0.16906 22 1PX -0.14805 -0.13138 0.33329 0.13432 -0.11394 23 1PY 0.46752 -0.16865 -0.12887 -0.02530 0.05084 24 1PZ 0.01827 -0.02663 0.03849 0.00944 -0.01441 25 7 H 1S -0.02967 -0.13844 0.15582 0.11186 0.54242 26 8 H 1S -0.01333 0.10843 0.13283 -0.00834 0.01323 27 9 H 1S -0.09886 0.01741 -0.00298 0.00769 0.10454 28 10 C 1S -0.00953 0.06068 0.04184 -0.05611 -0.07441 29 1PX -0.05996 0.02704 -0.07196 0.01760 -0.23795 30 1PY -0.07527 0.02812 0.04247 -0.01737 0.26997 31 1PZ 0.05671 0.08738 -0.16450 -0.08694 -0.45081 32 11 C 1S 0.02860 -0.03506 0.01041 0.00318 0.01219 33 1PX 0.02053 -0.02760 -0.07546 0.06343 0.01259 34 1PY -0.11283 0.08641 -0.15010 0.26146 0.03624 35 1PZ -0.09830 -0.01067 -0.30197 0.31653 0.04758 36 12 H 1S 0.11014 -0.00207 0.00286 -0.07802 -0.02623 37 13 H 1S 0.08569 -0.05138 0.12591 -0.01804 0.07526 38 14 H 1S -0.18684 0.11663 -0.28431 0.35826 0.04300 39 15 O 1S 0.00999 0.00561 -0.01304 -0.00718 -0.01176 40 1PX -0.01953 -0.00401 0.02387 0.02317 0.03187 41 1PY 0.01454 -0.00154 -0.00933 -0.01659 -0.00170 42 1PZ 0.01977 -0.00594 -0.00601 -0.00360 0.04802 43 16 H 1S 0.09407 -0.04886 -0.14678 0.03084 -0.36177 44 17 H 1S 0.08410 0.04868 0.33660 -0.34282 -0.06214 45 18 S 1S 0.00334 -0.00157 -0.00044 -0.01602 -0.00629 46 1PX 0.00281 0.00706 0.01761 -0.01497 -0.00813 47 1PY 0.02543 -0.00063 0.00447 -0.02140 -0.01332 48 1PZ -0.00281 0.00000 0.00951 -0.02566 -0.01929 49 1D 0 -0.00193 0.00262 -0.13803 0.12475 -0.04804 50 1D+1 -0.00808 -0.01364 0.04004 -0.03871 0.04600 51 1D-1 0.00138 0.00380 -0.02221 -0.00897 -0.00658 52 1D+2 0.02120 0.01587 -0.02383 -0.00677 -0.06864 53 1D-2 0.07387 0.00334 0.04640 -0.08030 -0.12098 54 19 O 1S -0.00060 -0.00097 -0.00541 0.01048 0.00525 55 1PX -0.00175 -0.00131 -0.00891 -0.00363 -0.00852 56 1PY -0.01905 -0.00019 -0.00411 0.01669 0.02356 57 1PZ 0.00355 0.00227 0.02007 -0.02816 -0.00606 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 -0.39351 -0.08524 -0.20997 -0.03162 -0.06825 2 1PX -0.08789 -0.04141 0.06894 0.01993 0.08220 3 1PY 0.04966 -0.01299 -0.06386 -0.02508 -0.09089 4 1PZ -0.00467 -0.00459 0.00328 0.00174 0.00624 5 2 C 1S 0.31434 0.15929 -0.20366 0.04726 0.12947 6 1PX -0.06077 -0.00288 -0.11411 -0.00912 -0.01213 7 1PY -0.09795 -0.00800 -0.33898 0.03985 0.10412 8 1PZ -0.01674 -0.00378 -0.03178 -0.00195 -0.00289 9 3 C 1S -0.02799 -0.08017 0.07299 0.00062 -0.04239 10 1PX 0.19948 0.10939 0.00892 0.01513 0.05802 11 1PY -0.08708 0.07849 0.13948 -0.01206 0.02644 12 1PZ 0.02302 0.03155 0.00825 0.00969 0.03315 13 4 C 1S -0.01325 0.06623 0.10911 -0.03265 -0.02287 14 1PX -0.15942 -0.03399 -0.05156 -0.04974 -0.10874 15 1PY -0.07898 0.03625 -0.09757 0.03370 0.10128 16 1PZ -0.02518 0.00775 -0.01560 -0.00341 -0.05497 17 5 C 1S -0.24877 -0.07259 -0.31021 0.01397 -0.02049 18 1PX 0.13410 0.03548 -0.14306 0.02050 0.02272 19 1PY -0.10741 -0.01419 0.26336 -0.03426 -0.00653 20 1PZ 0.00895 0.00049 -0.00135 0.00015 0.01476 21 6 C 1S 0.41284 0.14725 -0.05778 0.00012 0.02048 22 1PX 0.05796 -0.04196 0.06531 0.01567 -0.02230 23 1PY 0.05418 -0.05691 0.07765 0.00645 -0.05450 24 1PZ 0.01047 -0.00838 0.01430 0.00238 -0.01012 25 7 H 1S -0.06611 0.41023 0.03415 -0.05460 0.10642 26 8 H 1S 0.22487 0.04125 0.23175 0.04958 0.15312 27 9 H 1S -0.15228 -0.13492 0.43390 -0.06423 -0.18769 28 10 C 1S 0.13885 -0.42095 -0.08306 0.12136 -0.06308 29 1PX -0.00378 -0.04577 0.06747 0.04192 0.00128 30 1PY 0.24131 -0.25302 -0.00113 0.10020 -0.01444 31 1PZ -0.01168 -0.17672 -0.00346 -0.03448 -0.07650 32 11 C 1S -0.04309 -0.17189 0.02565 0.14953 0.35521 33 1PX -0.04721 -0.01971 0.04711 -0.01202 -0.06637 34 1PY 0.12480 0.06861 -0.03881 -0.05522 -0.19947 35 1PZ -0.02360 -0.11194 0.02902 -0.05286 0.25692 36 12 H 1S 0.08087 0.03639 0.48482 -0.03566 0.02177 37 13 H 1S -0.25262 -0.17776 0.12138 0.01428 -0.06248 38 14 H 1S 0.11740 0.12982 -0.05639 -0.15639 -0.29091 39 15 O 1S 0.00290 -0.00292 -0.00248 0.00301 0.00697 40 1PX 0.00013 0.00453 -0.00764 0.02673 0.01578 41 1PY -0.00324 -0.01205 -0.01834 -0.09978 -0.07907 42 1PZ 0.00154 0.02131 -0.00042 -0.05472 0.01368 43 16 H 1S -0.29516 0.44562 0.05299 -0.15136 0.04433 44 17 H 1S 0.06785 0.21479 -0.05409 -0.05355 -0.43994 45 18 S 1S -0.00027 -0.01130 -0.00497 -0.04609 -0.00067 46 1PX 0.01092 -0.00905 -0.00340 -0.01163 0.00538 47 1PY -0.01086 0.00473 0.00320 -0.00137 -0.02754 48 1PZ -0.00737 0.01780 -0.00104 0.06589 -0.03765 49 1D 0 -0.09393 0.13767 0.06627 0.72288 -0.18934 50 1D+1 0.01671 -0.06142 -0.01518 -0.09315 -0.07520 51 1D-1 -0.04288 0.22061 -0.00670 0.36054 -0.07256 52 1D+2 0.01409 0.02674 -0.02263 -0.37776 0.11421 53 1D-2 -0.09351 0.13404 0.05517 0.10891 0.48615 54 19 O 1S -0.00128 -0.00037 0.00238 0.00710 0.01227 55 1PX -0.01184 0.01786 0.00380 0.08347 -0.06372 56 1PY 0.02460 -0.05192 -0.00900 -0.06292 -0.06224 57 1PZ 0.01677 -0.02748 -0.01389 -0.14982 0.02523 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 0.08406 -0.19172 0.30676 0.02175 -0.00363 2 1PX -0.11882 -0.02943 -0.28889 0.35343 -0.00284 3 1PY 0.09957 -0.21492 -0.03672 -0.20044 0.00543 4 1PZ -0.00687 -0.01730 -0.03757 0.02884 0.00045 5 2 C 1S -0.08205 0.23089 0.19429 -0.04266 -0.01129 6 1PX 0.03879 -0.19431 0.07959 -0.08219 -0.00356 7 1PY -0.10014 0.11929 0.14170 0.33635 -0.01006 8 1PZ -0.00457 -0.01654 0.01666 0.01069 -0.00221 9 3 C 1S 0.01856 0.07559 0.00883 0.18190 -0.00661 10 1PX -0.01724 0.03309 0.10989 -0.13874 -0.01198 11 1PY -0.02587 -0.00050 -0.15024 -0.12483 0.01924 12 1PZ 0.00784 0.00144 0.00744 -0.02950 0.00504 13 4 C 1S 0.00625 0.08106 -0.06632 -0.11824 0.03862 14 1PX 0.07219 -0.04372 -0.06887 0.17107 -0.00739 15 1PY -0.04830 -0.13250 -0.13014 -0.14784 0.00108 16 1PZ -0.00222 -0.01142 -0.01868 0.02132 0.00156 17 5 C 1S 0.00251 -0.00298 -0.32467 0.03590 -0.01483 18 1PX 0.01552 -0.17105 0.03204 -0.07292 -0.01082 19 1PY -0.00794 -0.12408 0.25628 0.31321 -0.01569 20 1PZ 0.00432 -0.03081 0.02050 0.01002 -0.00375 21 6 C 1S 0.02115 -0.33416 -0.06523 -0.10178 0.00163 22 1PX 0.03534 0.28022 0.20764 -0.25779 0.01001 23 1PY 0.02575 0.26394 -0.18367 -0.20531 0.00864 24 1PZ 0.00551 0.05304 0.01333 -0.04588 0.00220 25 7 H 1S -0.06904 0.00342 0.01829 -0.06940 -0.01914 26 8 H 1S -0.19136 0.18009 -0.42211 0.32177 -0.00162 27 9 H 1S 0.15518 -0.27971 -0.23307 -0.24762 0.01630 28 10 C 1S 0.14972 -0.02996 0.00149 0.07931 0.05674 29 1PX 0.04917 0.03203 -0.02231 0.01105 0.04024 30 1PY 0.10962 0.01639 0.03619 0.02848 0.00122 31 1PZ -0.04120 0.00584 -0.01410 0.02809 -0.03349 32 11 C 1S -0.24258 -0.10778 0.04412 -0.14466 0.10752 33 1PX -0.02847 0.02548 -0.01245 0.03361 0.07863 34 1PY 0.10848 0.06104 0.00826 0.06387 -0.08940 35 1PZ 0.02907 -0.00605 0.00274 -0.03114 0.02332 36 12 H 1S -0.02108 -0.09844 0.43136 0.23085 0.00301 37 13 H 1S 0.02592 0.55278 0.09134 -0.20624 0.00892 38 14 H 1S 0.23693 0.11127 -0.03668 0.11221 -0.11494 39 15 O 1S 0.00754 0.00104 0.00265 -0.00048 -0.01233 40 1PX 0.04057 -0.00228 0.00060 -0.00039 0.06327 41 1PY -0.13009 -0.01132 0.00198 -0.00363 0.00417 42 1PZ -0.05423 -0.00246 0.00913 -0.01941 -0.07999 43 16 H 1S -0.17645 0.02444 -0.02597 -0.05279 -0.03661 44 17 H 1S 0.13781 0.06904 -0.02746 0.10828 -0.09282 45 18 S 1S -0.02203 -0.00227 -0.00149 -0.00222 -0.01896 46 1PX -0.00619 -0.00229 0.00185 -0.00272 -0.00446 47 1PY -0.04264 -0.00368 -0.00129 0.00313 0.02601 48 1PZ 0.01415 -0.00022 -0.00363 0.00716 -0.01827 49 1D 0 -0.20830 -0.04060 0.03846 -0.07120 -0.17618 50 1D+1 -0.05607 -0.01057 -0.01844 0.02908 -0.25497 51 1D-1 0.32348 0.03114 -0.03000 0.11905 0.70828 52 1D+2 0.01567 0.03504 0.01382 -0.02811 0.43594 53 1D-2 0.67956 0.05333 -0.05340 0.04617 -0.36526 54 19 O 1S 0.00734 0.00011 0.00084 -0.00110 0.01032 55 1PX -0.04417 -0.00574 0.00050 -0.00180 -0.06809 56 1PY -0.12607 -0.00969 0.01079 -0.01874 -0.04169 57 1PZ 0.00009 0.00490 -0.00332 0.00314 0.03234 56 57 V V Eigenvalues -- 0.23361 0.26548 1 1 C 1S 0.00305 0.00018 2 1PX 0.02455 -0.00073 3 1PY -0.00484 0.00051 4 1PZ 0.00344 0.00003 5 2 C 1S -0.01929 0.00036 6 1PX -0.00349 0.00055 7 1PY 0.01270 0.00024 8 1PZ -0.00288 -0.00048 9 3 C 1S 0.01030 0.00172 10 1PX -0.02897 0.00115 11 1PY -0.01041 -0.00068 12 1PZ 0.00879 0.00349 13 4 C 1S -0.00467 0.00272 14 1PX 0.06097 -0.01002 15 1PY -0.00040 -0.00292 16 1PZ 0.00691 -0.00062 17 5 C 1S 0.03219 -0.00463 18 1PX -0.00071 -0.00075 19 1PY 0.02595 -0.00378 20 1PZ 0.00160 -0.00047 21 6 C 1S -0.01024 0.00131 22 1PX -0.02883 0.00221 23 1PY -0.00578 -0.00015 24 1PZ -0.00383 0.00026 25 7 H 1S 0.01041 0.00409 26 8 H 1S 0.01672 -0.00066 27 9 H 1S 0.00573 0.00042 28 10 C 1S 0.09136 0.03087 29 1PX 0.03750 0.02292 30 1PY 0.04218 0.00676 31 1PZ -0.09936 -0.04045 32 11 C 1S -0.14088 0.05341 33 1PX -0.06646 0.04319 34 1PY -0.06394 0.02808 35 1PZ -0.03265 -0.00686 36 12 H 1S -0.00421 0.00131 37 13 H 1S -0.01359 0.00032 38 14 H 1S 0.03020 -0.00834 39 15 O 1S 0.02030 0.01735 40 1PX 0.13615 0.06180 41 1PY -0.14996 -0.08944 42 1PZ -0.00850 0.00028 43 16 H 1S -0.08583 -0.01709 44 17 H 1S 0.10824 -0.03090 45 18 S 1S -0.02011 0.06338 46 1PX -0.02250 0.21177 47 1PY -0.14055 -0.03687 48 1PZ 0.04363 0.13113 49 1D 0 0.39343 0.22513 50 1D+1 -0.44104 0.73328 51 1D-1 -0.36787 0.09949 52 1D+2 0.60145 0.41466 53 1D-2 0.07879 0.07541 54 19 O 1S 0.00132 -0.13052 55 1PX 0.00081 0.24850 56 1PY 0.05392 -0.01435 57 1PZ -0.01343 0.23521 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10529 2 1PX -0.06590 1.05163 3 1PY 0.02613 -0.03369 0.99162 4 1PZ -0.00533 0.00172 -0.00624 1.01818 5 2 C 1S 0.29188 0.39784 0.28623 0.06788 1.10612 6 1PX -0.38418 -0.35820 -0.34983 -0.14556 -0.01199 7 1PY -0.29918 -0.34638 -0.15949 -0.09277 0.07032 8 1PZ -0.06242 -0.14225 -0.09462 0.65111 0.00027 9 3 C 1S -0.00163 -0.01700 -0.00159 -0.00395 0.29937 10 1PX 0.00341 0.01340 0.00993 0.00378 -0.43783 11 1PY -0.00067 -0.02105 0.00446 -0.00158 0.19143 12 1PZ 0.00069 0.00254 0.00278 -0.01825 -0.04600 13 4 C 1S -0.02486 -0.01454 0.00817 0.00001 -0.00651 14 1PX 0.01484 -0.00077 -0.01635 0.04681 -0.00030 15 1PY -0.00489 -0.01332 -0.01925 0.01565 -0.00445 16 1PZ 0.00244 0.03999 0.01971 -0.32004 -0.00419 17 5 C 1S 0.00149 -0.00940 0.00569 -0.00060 -0.02269 18 1PX 0.00345 0.01244 -0.02362 0.00116 0.00554 19 1PY -0.01099 0.00704 0.01735 0.00295 -0.01583 20 1PZ -0.00055 0.00427 -0.00045 -0.01284 -0.00143 21 6 C 1S 0.28957 0.06765 -0.48667 -0.02451 0.00143 22 1PX -0.05157 0.09886 0.09743 -0.06164 -0.00840 23 1PY 0.48810 0.09116 -0.63086 -0.07763 -0.00638 24 1PZ 0.02738 -0.06212 -0.07756 0.64389 0.00097 25 7 H 1S -0.00476 -0.00622 -0.00400 -0.00332 0.02432 26 8 H 1S 0.57123 -0.72897 0.31739 -0.06650 -0.01889 27 9 H 1S -0.01689 -0.01609 -0.00936 -0.00401 0.57005 28 10 C 1S 0.02551 0.03259 0.02122 0.01037 -0.02418 29 1PX -0.03085 -0.03715 -0.02827 0.00189 0.01782 30 1PY -0.01887 -0.02609 -0.01690 -0.00666 -0.00182 31 1PZ -0.00740 -0.00777 -0.00509 -0.01727 0.01501 32 11 C 1S 0.00447 0.00235 0.00137 0.00144 0.01990 33 1PX -0.00736 -0.00145 0.00172 -0.00126 -0.03542 34 1PY 0.00572 0.00306 -0.00084 0.00015 0.01720 35 1PZ -0.00190 -0.00570 -0.00353 0.03354 -0.00254 36 12 H 1S 0.04391 0.00969 -0.06285 -0.00390 0.00955 37 13 H 1S -0.01884 -0.00504 0.02089 0.00007 0.04409 38 14 H 1S -0.00058 0.00103 -0.00033 -0.01541 -0.00518 39 15 O 1S -0.00043 -0.00029 0.00076 -0.00771 0.00782 40 1PX 0.00904 0.01173 0.00799 0.00285 -0.02744 41 1PY 0.00434 0.00469 0.00336 0.00274 -0.00282 42 1PZ -0.00242 -0.00461 -0.00160 -0.00040 0.01993 43 16 H 1S 0.00249 0.00340 0.00040 0.00022 -0.01300 44 17 H 1S -0.00118 -0.00689 -0.00288 0.04619 0.00251 45 18 S 1S -0.00047 -0.00053 -0.00003 -0.00060 0.00535 46 1PX 0.00166 -0.00085 -0.00121 0.02571 -0.00426 47 1PY 0.00222 0.00035 -0.00111 0.02095 -0.00562 48 1PZ 0.00015 0.00475 0.00386 -0.02810 -0.00337 49 1D 0 0.00000 -0.00137 -0.00109 0.00870 0.00157 50 1D+1 -0.00065 -0.00141 -0.00102 0.00125 0.00042 51 1D-1 -0.00019 -0.00068 -0.00029 -0.00048 0.00309 52 1D+2 -0.00055 -0.00106 -0.00086 -0.00283 0.00411 53 1D-2 0.00065 0.00189 0.00158 -0.00598 -0.00077 54 19 O 1S -0.00018 -0.00048 -0.00040 -0.00010 0.00073 55 1PX -0.00026 0.00203 0.00190 -0.01240 -0.00085 56 1PY -0.00195 -0.00106 0.00008 -0.00948 0.00349 57 1PZ 0.00053 -0.00030 -0.00027 0.00929 0.00001 6 7 8 9 10 6 1PX 0.96976 7 1PY -0.00607 1.06338 8 1PZ -0.00664 0.00486 0.98584 9 3 C 1S 0.45876 -0.20103 0.04889 1.10262 10 1PX -0.50139 0.27234 -0.11842 0.01784 0.97785 11 1PY 0.28085 -0.01106 0.00078 0.01285 -0.00072 12 1PZ -0.12780 -0.00139 0.63923 0.01253 -0.00233 13 4 C 1S -0.01455 0.01561 0.00059 0.30291 0.06853 14 1PX -0.00108 0.01631 0.00066 -0.04970 0.10954 15 1PY -0.01526 0.01400 -0.00071 0.48529 0.10168 16 1PZ -0.00647 0.00252 0.00611 0.02926 -0.05498 17 5 C 1S 0.00148 0.01613 0.00183 -0.00735 0.00008 18 1PX -0.02547 -0.00754 0.03993 -0.01178 0.00271 19 1PY -0.00454 0.00754 0.02280 -0.01859 -0.01786 20 1PZ 0.03372 0.01862 -0.32285 -0.00220 -0.00116 21 6 C 1S -0.00058 0.01073 0.00083 -0.02408 0.01440 22 1PX 0.00736 -0.00938 -0.00142 -0.01028 -0.00616 23 1PY 0.02022 0.01789 0.00182 -0.01082 0.01455 24 1PZ 0.00459 0.00003 0.01113 -0.00544 0.03711 25 7 H 1S 0.03569 -0.00761 -0.05497 -0.01621 -0.02297 26 8 H 1S 0.01147 0.01450 0.00090 0.04637 -0.05607 27 9 H 1S -0.09501 0.79207 0.03330 -0.01492 0.02636 28 10 C 1S -0.02045 -0.00969 -0.01743 0.24838 0.35246 29 1PX 0.01423 -0.00602 -0.01959 -0.38345 -0.39365 30 1PY 0.01876 -0.00863 0.02243 -0.29494 -0.37106 31 1PZ 0.01659 -0.00053 -0.00829 -0.06116 -0.08480 32 11 C 1S 0.02876 -0.01475 -0.00226 -0.01127 -0.00322 33 1PX -0.05024 0.02424 -0.00860 0.02076 0.01468 34 1PY 0.02310 -0.00966 -0.00187 -0.02027 0.00944 35 1PZ -0.00372 0.00296 -0.00467 -0.00453 0.00187 36 12 H 1S 0.00135 -0.00492 -0.00090 0.04459 0.00908 37 13 H 1S -0.04875 -0.03959 -0.00705 0.00695 -0.00606 38 14 H 1S -0.00741 0.00370 0.00111 0.03847 0.00572 39 15 O 1S 0.00896 -0.00204 0.01404 0.01069 0.00652 40 1PX -0.02510 0.01500 -0.05512 0.06264 0.05691 41 1PY -0.00186 0.00224 -0.00765 0.04150 0.03826 42 1PZ 0.02111 -0.00665 0.03812 0.01218 0.00387 43 16 H 1S -0.01394 0.00985 0.02227 -0.01139 -0.02040 44 17 H 1S 0.00360 -0.00130 -0.00211 0.00173 0.00577 45 18 S 1S 0.00581 -0.00379 0.01008 -0.00263 0.00224 46 1PX -0.00713 0.00519 -0.00238 0.02477 0.02442 47 1PY -0.00532 -0.00109 -0.00787 -0.00053 0.01048 48 1PZ -0.00301 -0.00045 -0.00522 -0.00811 -0.00642 49 1D 0 0.00127 0.00018 0.00193 0.00362 0.00347 50 1D+1 0.00138 -0.00041 -0.00102 -0.00590 -0.00992 51 1D-1 0.00331 -0.00079 0.00568 0.00331 0.00102 52 1D+2 0.00524 -0.00238 0.00333 -0.01139 -0.01222 53 1D-2 -0.00137 0.00084 -0.00160 0.00829 0.00895 54 19 O 1S 0.00121 -0.00049 0.00011 -0.00279 -0.00362 55 1PX -0.00126 -0.00066 0.00122 -0.00270 -0.00046 56 1PY 0.00227 -0.00009 0.00980 -0.00144 -0.00611 57 1PZ -0.00109 0.00066 0.00357 0.00885 0.01162 11 12 13 14 15 11 1PY 0.98107 12 1PZ 0.00171 1.03888 13 4 C 1S -0.48698 -0.02099 1.07995 14 1PX 0.08108 -0.07296 -0.00871 0.91869 15 1PY -0.61694 -0.05853 0.00324 0.01759 0.94566 16 1PZ -0.06002 0.63815 -0.00256 -0.00610 0.00265 17 5 C 1S 0.01130 0.00087 0.29825 -0.37901 -0.28555 18 1PX 0.02123 0.00087 0.39968 -0.34532 -0.35225 19 1PY 0.02042 -0.00204 0.29695 -0.33767 -0.15439 20 1PZ 0.00260 0.00929 0.07009 -0.16129 -0.09496 21 6 C 1S 0.00809 0.00227 -0.00343 -0.00059 0.00209 22 1PX 0.01219 0.03962 -0.01933 0.00413 0.02315 23 1PY -0.01257 0.02552 -0.00160 -0.00624 0.00590 24 1PZ 0.01602 -0.32109 -0.00334 -0.00116 0.00272 25 7 H 1S -0.02177 0.02147 0.00091 0.00594 0.00802 26 8 H 1S 0.02593 -0.00597 0.00705 -0.00751 0.00288 27 9 H 1S -0.00228 0.00330 0.04582 -0.00422 0.06072 28 10 C 1S 0.25372 0.03397 -0.00740 0.00137 -0.00962 29 1PX -0.36970 -0.09330 0.01837 0.00898 0.03390 30 1PY -0.18671 -0.04510 0.01456 -0.02084 0.01983 31 1PZ -0.05191 0.14239 -0.00998 -0.00422 -0.00753 32 11 C 1S 0.02113 -0.00092 0.25087 0.40331 -0.16866 33 1PX -0.03068 0.00200 -0.44276 -0.53409 0.29109 34 1PY 0.03369 0.00609 0.20472 0.29850 -0.03356 35 1PZ -0.00416 -0.05108 -0.07368 -0.12023 0.03715 36 12 H 1S -0.06072 -0.00110 -0.01282 0.02420 0.00384 37 13 H 1S -0.00279 -0.00096 0.04725 -0.04727 -0.03818 38 14 H 1S -0.05036 0.02063 0.00538 0.00579 -0.01423 39 15 O 1S 0.01709 0.02986 -0.01118 -0.01073 -0.00549 40 1PX 0.04983 0.02372 0.01514 0.01528 0.01086 41 1PY 0.03883 0.01624 0.02099 0.02310 -0.01071 42 1PZ 0.01344 0.01003 -0.01426 -0.00819 -0.01894 43 16 H 1S -0.00471 -0.01449 0.03618 -0.00973 0.04933 44 17 H 1S -0.00437 -0.07099 0.00953 0.00822 -0.00696 45 18 S 1S 0.00448 -0.00165 0.00127 -0.00253 -0.01050 46 1PX 0.00712 -0.02825 -0.01447 -0.02327 -0.00737 47 1PY -0.00702 -0.04800 0.01574 0.02587 0.00589 48 1PZ 0.01496 0.04480 -0.01279 -0.02542 0.01094 49 1D 0 -0.00096 -0.01111 0.00286 0.00308 -0.00473 50 1D+1 -0.01155 -0.00561 0.00878 0.01068 -0.00223 51 1D-1 0.00283 0.00360 0.00373 0.00657 -0.00805 52 1D+2 -0.00275 0.00402 0.01386 0.02832 -0.00589 53 1D-2 0.01167 0.01439 -0.00656 -0.00507 0.00169 54 19 O 1S -0.00411 -0.00200 0.00764 0.01234 -0.00122 55 1PX 0.00891 0.01836 -0.01784 -0.02542 0.01107 56 1PY -0.00154 0.01651 -0.02142 -0.02550 0.00480 57 1PZ 0.00580 -0.01122 -0.01057 -0.01695 -0.00371 16 17 18 19 20 16 1PZ 0.96000 17 5 C 1S -0.07213 1.10880 18 1PX -0.15712 0.00868 0.98439 19 1PY -0.10021 -0.06699 -0.01266 1.07204 20 1PZ 0.62178 -0.00489 -0.00858 0.00105 1.04235 21 6 C 1S 0.00064 0.29248 -0.44340 0.20621 -0.04323 22 1PX 0.00355 0.45570 -0.50774 0.27763 -0.13146 23 1PY -0.00025 -0.18889 0.27880 -0.01466 -0.01283 24 1PZ 0.00129 0.04316 -0.13008 -0.01290 0.65764 25 7 H 1S -0.05724 0.00019 -0.00014 0.00017 -0.00235 26 8 H 1S -0.00138 0.04390 -0.05677 0.02748 -0.00586 27 9 H 1S 0.00190 0.00877 -0.00107 0.00412 0.00071 28 10 C 1S -0.01640 0.01963 0.02397 0.02044 0.00202 29 1PX -0.01718 -0.03244 -0.03936 -0.03206 -0.01483 30 1PY 0.01955 -0.02315 -0.02728 -0.02009 -0.00241 31 1PZ -0.01285 0.00049 0.00077 0.00078 -0.00229 32 11 C 1S 0.03273 -0.01984 -0.01920 0.00746 -0.00346 33 1PX -0.11506 0.02906 0.02818 0.02102 0.00425 34 1PY 0.01497 0.01416 -0.00934 -0.00558 -0.00339 35 1PZ 0.15548 0.01003 0.01503 0.00286 -0.04554 36 12 H 1S 0.00382 0.56936 0.09244 -0.79194 -0.04075 37 13 H 1S -0.00993 -0.01937 0.01709 -0.01147 0.00215 38 14 H 1S -0.01472 -0.01498 -0.01446 -0.01769 0.01953 39 15 O 1S 0.00990 0.00473 0.00584 0.00498 0.00558 40 1PX -0.05034 0.00093 0.00209 0.00062 -0.00308 41 1PY 0.00361 0.00329 0.00314 -0.00003 -0.00336 42 1PZ 0.03803 0.00117 0.00246 0.00400 -0.00121 43 16 H 1S 0.02634 -0.00674 -0.00840 -0.00743 0.00099 44 17 H 1S 0.04863 0.01363 0.02282 0.01618 -0.06563 45 18 S 1S 0.02859 0.00857 0.00989 0.00425 0.00801 46 1PX 0.01720 -0.02097 -0.01540 -0.00936 -0.04047 47 1PY -0.01031 -0.01399 -0.01583 -0.01050 -0.02603 48 1PZ -0.01223 0.02616 0.02622 0.01336 0.04019 49 1D 0 0.00900 -0.00497 -0.00417 -0.00304 -0.01321 50 1D+1 -0.00346 -0.00727 -0.00771 -0.00380 -0.00358 51 1D-1 0.01048 -0.00224 -0.00215 -0.00075 -0.00122 52 1D+2 -0.00396 0.00063 -0.00282 -0.00128 0.00236 53 1D-2 -0.00810 0.00670 0.00597 0.00443 0.01014 54 19 O 1S -0.00449 -0.00201 -0.00316 -0.00131 -0.00013 55 1PX 0.00081 0.01600 0.01603 0.00862 0.02018 56 1PY 0.00361 0.00666 0.00727 0.00584 0.01192 57 1PZ 0.01683 -0.00380 -0.00152 -0.00163 -0.00990 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX -0.05808 1.02440 23 1PY -0.03925 0.04416 1.00303 24 1PZ -0.01037 0.00868 0.00729 0.97848 25 7 H 1S -0.00177 -0.00561 -0.00375 0.03786 0.86160 26 8 H 1S -0.01827 -0.00148 -0.01912 -0.00095 0.00478 27 9 H 1S 0.04413 -0.00559 0.06314 0.00527 0.00440 28 10 C 1S 0.00427 0.00111 -0.00126 0.01000 0.53389 29 1PX -0.00636 -0.00314 -0.00204 0.01353 0.33172 30 1PY -0.00717 -0.00138 -0.00101 -0.01455 -0.06263 31 1PZ -0.00159 -0.00261 -0.00040 0.00860 0.74783 32 11 C 1S 0.02449 0.03500 -0.01317 0.00919 0.00413 33 1PX -0.03512 -0.05008 0.02029 0.00711 0.00261 34 1PY 0.01020 0.01732 -0.00588 0.00811 0.01034 35 1PZ -0.00815 -0.00950 0.00546 -0.01918 0.00602 36 12 H 1S -0.01543 -0.01521 0.00312 -0.00057 0.00074 37 13 H 1S 0.57074 -0.63301 -0.47438 -0.11200 -0.00014 38 14 H 1S 0.00453 0.00653 -0.00078 0.00153 -0.00161 39 15 O 1S -0.00055 -0.00032 0.00076 -0.00740 0.02425 40 1PX 0.00251 -0.00278 -0.00151 0.03455 -0.03259 41 1PY 0.00202 0.00133 -0.00058 0.00494 -0.00188 42 1PZ 0.00044 0.00398 0.00115 -0.02515 -0.08059 43 16 H 1S -0.00139 0.00033 0.00229 -0.01642 0.00381 44 17 H 1S -0.00047 0.00012 0.00042 -0.00554 0.01778 45 18 S 1S -0.00093 -0.00071 0.00070 -0.01188 -0.00660 46 1PX 0.00313 0.00429 -0.00060 -0.00183 -0.00527 47 1PY 0.00263 0.00464 -0.00182 0.00759 -0.00950 48 1PZ -0.00556 -0.01067 0.00214 0.00507 -0.02619 49 1D 0 0.00110 0.00214 -0.00030 -0.00267 0.01234 50 1D+1 0.00134 0.00234 -0.00106 0.00165 0.01457 51 1D-1 0.00097 0.00193 -0.00016 -0.00498 -0.00681 52 1D+2 0.00096 0.00242 -0.00068 0.00050 0.01211 53 1D-2 -0.00076 -0.00178 0.00053 0.00246 0.00067 54 19 O 1S 0.00075 0.00147 -0.00050 0.00104 0.00794 55 1PX -0.00403 -0.00661 0.00210 -0.00162 -0.02497 56 1PY -0.00226 -0.00296 0.00173 -0.00662 0.01253 57 1PZ 0.00030 0.00064 0.00044 -0.00671 -0.00563 26 27 28 29 30 26 8 H 1S 0.84914 27 9 H 1S -0.01304 0.85109 28 10 C 1S -0.00833 -0.01442 1.09790 29 1PX 0.00925 0.01261 -0.03999 0.88612 30 1PY 0.00781 0.01333 0.06972 0.00390 1.04868 31 1PZ 0.00359 0.00345 0.08560 0.13535 -0.09012 32 11 C 1S 0.00549 -0.00846 -0.02815 -0.01598 0.01967 33 1PX -0.00943 0.01266 -0.01519 -0.05254 0.00656 34 1PY 0.00273 -0.00844 -0.02483 -0.01247 0.00930 35 1PZ -0.00116 0.00241 0.01843 0.02461 -0.02077 36 12 H 1S -0.01220 0.00970 -0.00696 0.01153 0.00860 37 13 H 1S -0.01261 -0.01329 0.00578 -0.00862 -0.00464 38 14 H 1S 0.00009 0.00677 0.00676 -0.00392 0.00134 39 15 O 1S 0.00119 0.00016 0.07886 0.20726 -0.09936 40 1PX -0.00623 -0.00488 -0.27532 -0.29182 0.21765 41 1PY -0.00138 -0.00385 0.07630 0.14592 0.06612 42 1PZ 0.00376 0.00145 0.25449 0.45254 -0.20546 43 16 H 1S -0.00246 0.02138 0.52440 -0.15914 0.77556 44 17 H 1S 0.00089 0.00070 0.00634 0.00889 -0.01050 45 18 S 1S 0.00087 -0.00088 0.05014 0.07577 -0.02435 46 1PX -0.00125 0.00172 -0.01107 0.01217 -0.01424 47 1PY -0.00096 -0.00044 0.02409 -0.04474 0.05320 48 1PZ -0.00143 -0.00258 -0.02339 -0.04500 0.02073 49 1D 0 0.00033 0.00049 0.00761 0.02337 -0.01561 50 1D+1 0.00069 0.00078 -0.00644 -0.01738 0.01168 51 1D-1 0.00071 0.00004 0.01526 0.04274 -0.02753 52 1D+2 0.00111 -0.00061 0.00338 0.01193 -0.00837 53 1D-2 -0.00055 -0.00103 -0.00810 0.00343 -0.00373 54 19 O 1S 0.00040 0.00017 -0.00185 -0.00537 0.00166 55 1PX -0.00073 -0.00118 0.01402 0.01027 0.00333 56 1PY 0.00061 0.00096 0.00850 0.04572 -0.03654 57 1PZ -0.00034 0.00017 0.00881 0.02900 -0.01095 31 32 33 34 35 31 1PZ 0.98803 32 11 C 1S 0.02235 1.13563 33 1PX 0.03543 0.06568 1.09589 34 1PY 0.02722 0.00958 0.04426 1.17209 35 1PZ -0.03418 -0.00947 -0.00409 0.02105 1.20833 36 12 H 1S -0.00025 -0.01358 0.01483 -0.00923 0.00420 37 13 H 1S -0.00054 -0.00763 0.01332 -0.00454 0.00298 38 14 H 1S 0.00306 0.50759 0.02821 -0.76884 -0.30862 39 15 O 1S -0.18940 0.01855 0.03205 0.00344 -0.02328 40 1PX 0.40092 0.02213 0.02376 0.00249 -0.01679 41 1PY -0.11950 0.03384 0.05003 0.07153 -0.02698 42 1PZ -0.30512 -0.01649 -0.02390 -0.03040 -0.00603 43 16 H 1S -0.22956 0.00662 -0.00100 -0.00245 -0.00201 44 17 H 1S -0.00424 0.50178 0.17473 -0.02260 0.80540 45 18 S 1S -0.07924 0.07637 0.14097 0.11717 -0.07851 46 1PX -0.00275 -0.28277 -0.31836 -0.31633 0.27570 47 1PY 0.01302 -0.17591 -0.25011 -0.09265 0.17761 48 1PZ 0.02331 0.22588 0.33498 0.26433 -0.12748 49 1D 0 -0.01347 -0.05927 -0.07512 -0.05002 0.08063 50 1D+1 0.01773 -0.04619 -0.07670 -0.06919 -0.00328 51 1D-1 -0.03334 -0.02591 -0.04454 -0.02110 0.00259 52 1D+2 -0.00698 0.03963 0.02500 0.08140 -0.04429 53 1D-2 -0.00066 0.07590 0.10207 0.06483 -0.08083 54 19 O 1S 0.00574 0.00162 -0.00899 0.00090 -0.02189 55 1PX -0.01212 0.11023 0.14955 0.12771 -0.05645 56 1PY -0.04031 0.06190 0.06280 0.02632 -0.05159 57 1PZ -0.02531 -0.07491 -0.07065 -0.06825 0.06582 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S -0.01344 0.85412 38 14 H 1S 0.02113 -0.00364 0.81136 39 15 O 1S -0.00136 0.00115 0.01499 1.86898 40 1PX 0.00027 0.00095 0.00924 0.09426 1.59205 41 1PY -0.00078 0.00031 -0.04606 0.10901 0.19960 42 1PZ -0.00323 -0.00006 0.02318 -0.18411 0.24424 43 16 H 1S 0.00748 -0.00032 0.00793 -0.01201 -0.00032 44 17 H 1S 0.00245 0.00220 0.05017 -0.00334 -0.00116 45 18 S 1S 0.00000 0.00156 -0.00982 0.00005 0.10888 46 1PX -0.00309 -0.00338 0.00136 -0.09599 0.11333 47 1PY 0.00077 -0.00344 -0.05312 0.24757 0.26568 48 1PZ 0.00339 0.00628 -0.02241 0.01159 0.05537 49 1D 0 -0.00061 -0.00129 -0.01537 -0.03655 -0.05052 50 1D+1 -0.00053 -0.00156 0.02609 0.02240 -0.07730 51 1D-1 -0.00116 -0.00054 0.00075 -0.04557 -0.00359 52 1D+2 -0.00006 -0.00096 -0.02513 -0.02408 -0.14663 53 1D-2 -0.00004 0.00133 0.01077 -0.03632 0.02767 54 19 O 1S -0.00014 -0.00074 0.00815 0.01654 -0.04123 55 1PX 0.00213 0.00400 -0.03023 0.00440 0.07764 56 1PY 0.00027 0.00190 0.02981 -0.10877 -0.08421 57 1PZ -0.00102 -0.00044 -0.00655 -0.03913 0.07754 41 42 43 44 45 41 1PY 1.50871 42 1PZ 0.01461 1.58904 43 16 H 1S -0.00192 -0.00309 0.84542 44 17 H 1S -0.00168 -0.02342 -0.00154 0.79084 45 18 S 1S -0.14290 0.02442 0.01590 0.02607 1.83800 46 1PX 0.35705 -0.00393 -0.04321 0.02443 0.03648 47 1PY -0.57240 0.15450 0.09175 0.00619 -0.09396 48 1PZ -0.07951 0.24822 0.02630 0.02624 -0.32988 49 1D 0 0.13896 -0.06749 -0.01945 0.02403 0.06601 50 1D+1 -0.06954 -0.09106 0.00642 -0.03360 -0.04725 51 1D-1 0.07568 0.07732 -0.01631 -0.01472 0.03780 52 1D+2 0.04097 -0.07270 -0.00876 -0.01589 -0.04200 53 1D-2 0.24473 -0.03880 -0.02120 -0.01043 0.02111 54 19 O 1S -0.03420 -0.04181 0.00221 -0.00887 0.08123 55 1PX -0.07711 0.12413 0.01449 0.02929 -0.23668 56 1PY 0.19461 -0.10121 -0.03628 -0.00576 0.03810 57 1PZ 0.08548 0.01773 -0.00869 0.02538 -0.09094 46 47 48 49 50 46 1PX 0.77484 47 1PY 0.01813 0.76271 48 1PZ -0.11616 0.05071 1.04890 49 1D 0 0.04454 -0.03625 -0.03769 0.08567 50 1D+1 0.11659 0.04587 0.11987 0.01051 0.07035 51 1D-1 0.03022 0.04749 -0.04784 0.01968 -0.01269 52 1D+2 0.05315 -0.04934 0.08567 -0.02472 0.02613 53 1D-2 -0.02362 -0.04473 0.02237 0.01154 -0.03015 54 19 O 1S 0.25964 0.00327 0.24147 0.00816 0.06314 55 1PX -0.16254 -0.05827 -0.63125 -0.22967 -0.20418 56 1PY -0.03245 0.52760 0.01017 0.04127 -0.03638 57 1PZ -0.55053 -0.02635 -0.23584 0.22421 -0.13653 51 52 53 54 55 51 1D-1 0.03364 52 1D+2 -0.00405 0.06081 53 1D-2 0.03491 0.02426 0.10477 54 19 O 1S -0.00422 0.03435 -0.00565 1.88507 55 1PX -0.00001 0.01571 0.03667 0.19939 1.49438 56 1PY 0.18392 0.06630 0.31423 -0.00169 0.03489 57 1PZ 0.04366 -0.23062 0.00567 0.18231 -0.21689 56 57 56 1PY 1.70009 57 1PZ -0.00018 1.62406 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10529 2 1PX 0.00000 1.05163 3 1PY 0.00000 0.00000 0.99162 4 1PZ 0.00000 0.00000 0.00000 1.01818 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10612 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96976 7 1PY 0.00000 1.06338 8 1PZ 0.00000 0.00000 0.98584 9 3 C 1S 0.00000 0.00000 0.00000 1.10262 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97785 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98107 12 1PZ 0.00000 1.03888 13 4 C 1S 0.00000 0.00000 1.07995 14 1PX 0.00000 0.00000 0.00000 0.91869 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94566 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96000 17 5 C 1S 0.00000 1.10880 18 1PX 0.00000 0.00000 0.98439 19 1PY 0.00000 0.00000 0.00000 1.07204 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04235 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX 0.00000 1.02440 23 1PY 0.00000 0.00000 1.00303 24 1PZ 0.00000 0.00000 0.00000 0.97848 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86160 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84914 27 9 H 1S 0.00000 0.85109 28 10 C 1S 0.00000 0.00000 1.09790 29 1PX 0.00000 0.00000 0.00000 0.88612 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04868 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.98803 32 11 C 1S 0.00000 1.13563 33 1PX 0.00000 0.00000 1.09589 34 1PY 0.00000 0.00000 0.00000 1.17209 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.20833 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S 0.00000 0.85412 38 14 H 1S 0.00000 0.00000 0.81136 39 15 O 1S 0.00000 0.00000 0.00000 1.86898 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59205 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50871 42 1PZ 0.00000 1.58904 43 16 H 1S 0.00000 0.00000 0.84542 44 17 H 1S 0.00000 0.00000 0.00000 0.79084 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83800 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.77484 47 1PY 0.00000 0.76271 48 1PZ 0.00000 0.00000 1.04890 49 1D 0 0.00000 0.00000 0.00000 0.08567 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07035 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.03364 52 1D+2 0.00000 0.06081 53 1D-2 0.00000 0.00000 0.10477 54 19 O 1S 0.00000 0.00000 0.00000 1.88507 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49438 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70009 57 1PZ 0.00000 1.62406 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06338 8 1PZ 0.98584 9 3 C 1S 1.10262 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03888 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04235 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88612 30 1PY 1.04868 31 1PZ 0.98803 32 11 C 1S 1.13563 33 1PX 1.09589 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.81136 39 15 O 1S 1.86898 40 1PX 1.59205 41 1PY 1.50871 42 1PZ 1.58904 43 16 H 1S 0.84542 44 17 H 1S 0.79084 45 18 S 1S 1.83800 46 1PX 0.77484 47 1PY 0.76271 48 1PZ 1.04890 49 1D 0 0.08567 50 1D+1 0.07035 51 1D-1 0.03364 52 1D+2 0.06081 53 1D-2 0.10477 54 19 O 1S 1.88507 55 1PX 1.49438 56 1PY 1.70009 57 1PZ 1.62406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125095 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904299 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207581 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.861597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611936 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845418 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790840 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779663 19 O 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 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.703604 Mulliken charges: 1 1 C -0.166730 2 C -0.125095 3 C -0.100429 4 C 0.095701 5 C -0.207581 6 C -0.111162 7 H 0.138403 8 H 0.150859 9 H 0.148907 10 C -0.020735 11 C -0.611936 12 H 0.153590 13 H 0.145875 14 H 0.188640 15 O -0.558783 16 H 0.154582 17 H 0.209160 18 S 1.220337 19 O -0.703604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015871 2 C 0.023812 3 C -0.100429 4 C 0.095701 5 C -0.053991 6 C 0.034713 10 C 0.272250 11 C -0.214136 15 O -0.558783 18 S 1.220337 19 O -0.703604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9706 Y= -0.9227 Z= -0.8322 Tot= 4.1605 N-N= 3.411041496845D+02 E-N=-6.104256374017D+02 KE=-3.436861116246D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160754 -0.937723 2 O -1.111266 -1.081552 3 O -1.070994 -0.934235 4 O -1.003815 -0.991756 5 O -0.982882 -0.937120 6 O -0.916735 -0.877252 7 O -0.870014 -0.845272 8 O -0.806932 -0.725398 9 O -0.787874 -0.763322 10 O -0.716412 -0.688461 11 O -0.653322 -0.584978 12 O -0.620937 -0.557328 13 O -0.609321 -0.553359 14 O -0.586247 -0.580618 15 O -0.563402 -0.506711 16 O -0.544222 -0.498988 17 O -0.535613 -0.487243 18 O -0.528069 -0.496009 19 O -0.518420 -0.443265 20 O -0.494423 -0.437684 21 O -0.475204 -0.434419 22 O -0.468362 -0.425733 23 O -0.454665 -0.354929 24 O -0.449177 -0.417583 25 O -0.406904 -0.288808 26 O -0.399293 -0.284458 27 O -0.365655 -0.389263 28 O -0.358154 -0.384332 29 O -0.326924 -0.276505 30 V -0.004160 -0.254678 31 V -0.001277 -0.276126 32 V 0.010793 -0.144379 33 V 0.030062 -0.154857 34 V 0.044746 -0.118416 35 V 0.083892 -0.235319 36 V 0.111881 -0.148621 37 V 0.123874 -0.198440 38 V 0.133838 -0.196899 39 V 0.157423 -0.230071 40 V 0.164695 -0.216538 41 V 0.169262 -0.171500 42 V 0.174062 -0.205555 43 V 0.176350 -0.223975 44 V 0.182995 -0.226121 45 V 0.190648 -0.240615 46 V 0.195711 -0.245616 47 V 0.199529 -0.257203 48 V 0.204696 -0.250301 49 V 0.207679 -0.124621 50 V 0.209733 -0.209499 51 V 0.213650 -0.151595 52 V 0.215528 -0.228919 53 V 0.218252 -0.228649 54 V 0.221878 -0.191958 55 V 0.229595 -0.122929 56 V 0.233613 -0.106231 57 V 0.265482 -0.030365 Total kinetic energy from orbitals=-3.436861116246D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|GCW114|02-Feb-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||EXO product_01_pm6_opt||0,1|C,-1.8035959958,0.99713 81193,0.0372985907|C,-0.7332134259,1.8774380117,0.2062176498|C,0.56529 45769,1.3829970907,0.3838655662|C,0.7957303273,-0.0065685554,0.3920988 062|C,-0.2854737427,-0.8842800712,0.2030921287|C,-1.5766207382,-0.3837 649687,0.0295215227|H,2.1369388567,2.3515397831,1.5461892165|H,-2.8122 999858,1.3845201803,-0.0936326829|H,-0.9092973979,2.9525741763,0.19769 9233|C,1.7318290787,2.3202453486,0.5164432281|C,2.1568560952,-0.543693 0705,0.6368866697|H,-0.1184266915,-1.9597418974,0.1999433913|H,-2.4103 56685,-1.0704976421,-0.111063786|H,2.2581383312,-1.5972461435,0.316289 0037|O,2.7595010417,1.9146038561,-0.3958237651|H,1.5040043978,3.354043 4538,0.1867551038|H,2.3673976359,-0.5584244151,1.7296286763|S,3.486453 1863,0.4131341004,-0.2041983599|O,4.5331943249,0.5019134236,0.81690521 72||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.204e-009|R MSF=1.216e-005|Dipole=-1.5388481,-0.4405041,-0.3423221|PG=C01 [X(C8H8O 2S1)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:42:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" ---------------------- EXO product_01_pm6_opt ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8035959958,0.9971381193,0.0372985907 C,0,-0.7332134259,1.8774380117,0.2062176498 C,0,0.5652945769,1.3829970907,0.3838655662 C,0,0.7957303273,-0.0065685554,0.3920988062 C,0,-0.2854737427,-0.8842800712,0.2030921287 C,0,-1.5766207382,-0.3837649687,0.0295215227 H,0,2.1369388567,2.3515397831,1.5461892165 H,0,-2.8122999858,1.3845201803,-0.0936326829 H,0,-0.9092973979,2.9525741763,0.197699233 C,0,1.7318290787,2.3202453486,0.5164432281 C,0,2.1568560952,-0.5436930705,0.6368866697 H,0,-0.1184266915,-1.9597418974,0.1999433913 H,0,-2.410356685,-1.0704976421,-0.111063786 H,0,2.2581383312,-1.5972461435,0.3162890037 O,0,2.7595010417,1.9146038561,-0.3958237651 H,0,1.5040043978,3.3540434538,0.1867551038 H,0,2.3673976359,-0.5584244151,1.7296286763 S,0,3.4864531863,0.4131341004,-0.2041983599 O,0,4.5331943249,0.5019134236,0.8169052172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1059 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.8414 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9006 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0437 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0548 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8257 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9431 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0404 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7171 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2041 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3054 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5447 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1258 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.963 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7373 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2147 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9126 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8727 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5751 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.9132 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 113.3229 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.7425 calculate D2E/DX2 analytically ! ! A23 A(7,10,16) 108.9918 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 102.8282 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.4015 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 109.8983 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.5132 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 104.7559 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 107.2463 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 108.5877 calculate D2E/DX2 analytically ! ! A31 A(10,15,18) 119.4069 calculate D2E/DX2 analytically ! ! A32 A(11,18,15) 101.7803 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 103.2403 calculate D2E/DX2 analytically ! ! A34 A(15,18,19) 109.5531 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7588 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.1197 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.578 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5435 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6243 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.46 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7126 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2031 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0264 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7545 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8519 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1239 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8337 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3847 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9287 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8529 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 108.4428 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -129.6091 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -15.8239 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -73.8104 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 48.1378 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 161.9229 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9699 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.536 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2561 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.238 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -162.5091 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 81.2476 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -40.5672 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 19.2872 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -96.9561 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 141.2291 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2453 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6704 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7405 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1752 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,18) -63.2624 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,18) 60.3873 calculate D2E/DX2 analytically ! ! D39 D(16,10,15,18) 176.2573 calculate D2E/DX2 analytically ! ! D40 D(4,11,18,15) 23.8197 calculate D2E/DX2 analytically ! ! D41 D(4,11,18,19) 137.4159 calculate D2E/DX2 analytically ! ! D42 D(14,11,18,15) 148.5863 calculate D2E/DX2 analytically ! ! D43 D(14,11,18,19) -97.8176 calculate D2E/DX2 analytically ! ! D44 D(17,11,18,15) -98.7222 calculate D2E/DX2 analytically ! ! D45 D(17,11,18,19) 14.8739 calculate D2E/DX2 analytically ! ! D46 D(10,15,18,11) 26.7027 calculate D2E/DX2 analytically ! ! D47 D(10,15,18,19) -82.1025 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803596 0.997138 0.037299 2 6 0 -0.733213 1.877438 0.206218 3 6 0 0.565295 1.382997 0.383866 4 6 0 0.795730 -0.006569 0.392099 5 6 0 -0.285474 -0.884280 0.203092 6 6 0 -1.576621 -0.383765 0.029522 7 1 0 2.136939 2.351540 1.546189 8 1 0 -2.812300 1.384520 -0.093633 9 1 0 -0.909297 2.952574 0.197699 10 6 0 1.731829 2.320245 0.516443 11 6 0 2.156856 -0.543693 0.636887 12 1 0 -0.118427 -1.959742 0.199943 13 1 0 -2.410357 -1.070498 -0.111064 14 1 0 2.258138 -1.597246 0.316289 15 8 0 2.759501 1.914604 -0.395824 16 1 0 1.504004 3.354043 0.186755 17 1 0 2.367398 -0.558424 1.729629 18 16 0 3.486453 0.413134 -0.204198 19 8 0 4.533194 0.501913 0.816905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425003 1.400769 0.000000 4 C 2.808880 2.433455 1.408567 0.000000 5 C 2.423204 2.797779 2.428380 1.405384 0.000000 6 C 1.399454 2.419834 2.799073 2.429360 1.395601 7 H 4.431588 3.202822 2.181545 2.948125 4.259404 8 H 1.088435 2.157656 3.411180 3.897300 3.408864 9 H 2.156207 1.089493 2.161632 3.420736 3.887240 10 C 3.805184 2.523639 1.502270 2.511136 3.799563 11 C 4.291718 3.794714 2.511817 1.483606 2.503828 12 H 3.407255 3.886123 3.416900 2.165062 1.088362 13 H 2.159928 3.406435 3.888328 3.415276 2.156038 14 H 4.827665 4.586255 3.428139 2.162091 2.644068 15 O 4.674526 3.544417 2.388527 2.857992 4.179034 16 H 4.064180 2.680650 2.192043 3.440571 4.600640 17 H 4.762451 4.227055 2.971157 2.136275 3.078022 18 S 5.327664 4.485333 3.133627 2.787779 4.009564 19 O 6.403745 5.477231 4.087549 3.795741 5.051521 6 7 8 9 10 6 C 0.000000 7 H 4.855172 0.000000 8 H 2.160764 5.302745 0.000000 9 H 3.406576 3.385147 2.482959 0.000000 10 C 4.300535 1.107010 4.679411 2.734408 0.000000 11 C 3.785937 3.034732 5.379979 4.670981 2.897809 12 H 2.153852 5.048386 4.304327 4.975573 4.673533 13 H 1.089257 5.927455 2.487765 4.305069 5.389676 14 H 4.032388 4.137663 5.896466 5.545050 3.957752 15 O 4.925989 2.085644 5.605111 3.858722 1.432789 16 H 4.846255 1.803796 4.752696 2.446492 1.108755 17 H 4.298389 2.924834 5.824825 5.040898 3.187869 18 S 5.130730 2.939806 6.374175 5.092436 2.689815 19 O 6.223684 3.113682 7.454151 6.000822 3.353246 11 12 13 14 15 11 C 0.000000 12 H 2.715332 0.000000 13 H 4.657938 2.477988 0.000000 14 H 1.105900 2.406865 4.717514 0.000000 15 O 2.733660 4.862917 5.976567 3.618226 0.000000 16 H 3.977585 5.555967 5.915022 5.010066 1.996912 17 H 1.112937 3.237738 5.145610 1.757446 3.284382 18 S 1.841405 4.334631 6.081300 2.412736 1.679164 19 O 2.602438 5.298865 7.179589 3.135756 2.571458 16 17 18 19 16 H 0.000000 17 H 4.293403 0.000000 18 S 3.568178 2.436370 0.000000 19 O 4.208055 2.578382 1.464992 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 -3.168588 0.455797 -0.086903 2 6 0 -2.060174 1.284344 0.097780 3 6 0 -0.779387 0.731276 0.223691 4 6 0 -0.605317 -0.665206 0.163700 5 6 0 -1.724850 -1.489814 -0.040685 6 6 0 -2.997953 -0.931162 -0.162413 7 1 0 0.853765 1.582156 1.393286 8 1 0 -4.163248 0.888389 -0.177504 9 1 0 -2.192694 2.364844 0.142001 10 6 0 0.426639 1.614546 0.372510 11 6 0 0.737674 -1.266459 0.353326 12 1 0 -1.601611 -2.569742 -0.096371 13 1 0 -3.861540 -1.577165 -0.315313 14 1 0 0.789578 -2.307241 -0.016936 15 8 0 1.418065 1.211213 -0.580005 16 1 0 0.234157 2.670679 0.095256 17 1 0 0.969862 -1.340011 1.439285 18 16 0 2.087375 -0.325073 -0.473033 19 8 0 3.157620 -0.325048 0.527355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255202 0.6886008 0.5673444 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.987764313972 0.861330792364 -0.164222569963 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 -3.893165415111 2.427058872414 0.184776916732 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 -1.472828793670 1.381910825125 0.422714106292 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 -1.143883958648 -1.257057569150 0.309347445571 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 -3.259493497243 -2.815339848465 -0.076883696628 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 -5.665310778361 -1.759640644052 -0.306916340731 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 1.613381486755 2.989841109676 2.632929716605 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 -7.867398048351 1.678811360952 -0.335433203389 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 -4.143590270276 4.468906906077 0.268343339522 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 0.806231733921 3.051049241341 0.703941391632 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 1.394000910817 -2.393260485933 0.667688715511 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 -3.026606427607 -4.856107670252 -0.182115172978 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 -7.297253938732 -2.980410268317 -0.595855560033 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 1.492085700642 -4.360053461531 -0.032004622384 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 2.679754559878 2.288860625387 -1.096049968026 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 H16 Shell 16 S 6 bf 43 - 43 0.442492226405 5.046851816929 0.180006917501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.832772754997 -2.532253766440 2.719855290223 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 S18 Shell 18 SPD 6 bf 45 - 53 3.944566594915 -0.614298005103 -0.893903171304 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 O19 Shell 19 SP 6 bf 54 - 57 5.967037399013 -0.614251256301 0.996555996189 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 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 341.1041496845 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\EXO product_01_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.789677901139E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-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 -1.11127 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -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 -- -0.47520 -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 -1.11127 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02688 0.30640 -0.20261 -0.33281 0.12040 2 1PX 0.01673 0.11472 -0.04469 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04224 -0.01898 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00642 -0.01723 5 2 C 1S 0.04612 0.33292 -0.10996 -0.30110 -0.25338 6 1PX 0.02295 0.03504 0.06222 0.06707 -0.15214 7 1PY -0.01835 -0.11933 0.06336 0.03181 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13617 0.38615 0.06613 -0.01077 -0.39829 10 1PX 0.04638 -0.06549 0.14802 0.11089 -0.00912 11 1PY -0.02674 -0.06333 0.06624 -0.16875 -0.10189 12 1PZ -0.00316 -0.01563 0.00183 0.01145 -0.01945 13 4 C 1S 0.15805 0.36637 -0.05444 0.40559 -0.04531 14 1PX 0.04853 -0.09683 0.08980 0.10179 -0.07738 15 1PY 0.02179 0.06030 0.05208 -0.11168 -0.16547 16 1PZ 0.00246 -0.00854 0.00770 0.01289 -0.02785 17 5 C 1S 0.05813 0.32381 -0.18360 0.18950 0.29212 18 1PX 0.02543 -0.00044 0.03878 0.16875 -0.10618 19 1PY 0.02357 0.12510 -0.04903 -0.00470 0.00590 20 1PZ 0.00426 0.00907 -0.00016 0.02323 -0.01416 21 6 C 1S 0.02883 0.30697 -0.21954 -0.15096 0.36054 22 1PX 0.01699 0.09889 -0.04655 0.06042 0.04429 23 1PY 0.00712 0.06951 -0.03946 -0.11450 -0.02414 24 1PZ 0.00255 0.01735 -0.00894 0.00023 0.00383 25 7 H 1S 0.07075 0.06270 0.13007 -0.02909 -0.11221 26 8 H 1S 0.00539 0.08616 -0.06562 -0.13327 0.04947 27 9 H 1S 0.01370 0.09940 -0.02194 -0.12626 -0.12385 28 10 C 1S 0.16117 0.18104 0.35703 -0.09945 -0.26644 29 1PX 0.04581 -0.04947 0.10905 -0.02857 0.18794 30 1PY -0.07159 -0.04998 -0.06430 -0.03239 0.00293 31 1PZ -0.03869 -0.02530 -0.10943 0.04078 -0.06860 32 11 C 1S 0.23193 0.08723 -0.01226 0.44144 -0.02788 33 1PX 0.04991 -0.09983 -0.01382 -0.11243 0.00171 34 1PY 0.07261 0.02396 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00258 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10092 0.12470 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05847 0.15378 38 14 H 1S 0.07888 0.03200 -0.02008 0.19529 0.00350 39 15 O 1S 0.32454 0.07899 0.59705 -0.20637 0.41901 40 1PX -0.00069 -0.07349 -0.13741 0.01271 0.07839 41 1PY -0.12124 0.02230 -0.00704 -0.02892 -0.08756 42 1PZ 0.09597 0.03305 0.14165 -0.03830 -0.01339 43 16 H 1S 0.04344 0.06845 0.13036 -0.06316 -0.12684 44 17 H 1S 0.09760 0.02875 -0.01009 0.17637 -0.02084 45 18 S 1S 0.57415 -0.15254 -0.08850 0.02184 0.06609 46 1PX 0.05115 -0.11355 -0.18567 -0.14058 -0.07116 47 1PY 0.06734 0.00450 0.12771 -0.09945 0.12194 48 1PZ 0.23573 -0.07905 -0.09890 -0.00697 -0.05455 49 1D 0 -0.00365 -0.00591 -0.01743 -0.00589 -0.01520 50 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00841 51 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 52 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 53 1D-2 -0.00736 0.00014 -0.01541 0.01636 -0.01551 54 19 O 1S 0.47018 -0.24423 -0.33626 -0.18702 -0.13305 55 1PX -0.21758 0.08186 0.08830 0.02089 0.01675 56 1PY 0.00871 0.00107 0.02106 -0.02018 0.02144 57 1PZ -0.16647 0.07858 0.09287 0.04594 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14405 -0.21355 0.20144 2 1PX -0.03765 -0.12613 -0.02548 0.12817 -0.07093 3 1PY -0.14867 -0.12475 -0.20586 0.14109 0.16126 4 1PZ -0.01416 -0.02348 -0.01597 0.02449 0.00486 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30059 -0.08855 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04599 0.17446 -0.01066 8 1PZ 0.01764 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05678 -0.17341 0.25410 -0.09597 -0.17862 10 1PX 0.13363 0.18472 0.06766 -0.15520 0.13890 11 1PY 0.02205 0.13584 -0.00431 0.31348 -0.07399 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19598 -0.10109 -0.27454 0.12797 14 1PX -0.16202 0.19738 0.00122 -0.07479 -0.12842 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00462 -0.03356 -0.04563 17 5 C 1S 0.32380 -0.12603 -0.09550 0.30201 0.15641 18 1PX -0.07453 -0.14318 -0.21457 -0.09923 0.21974 19 1PY -0.00019 -0.05843 0.04708 -0.17917 0.00726 20 1PZ -0.00821 -0.02002 -0.03031 -0.02775 0.02229 21 6 C 1S 0.17634 0.28053 0.23752 -0.01768 -0.21940 22 1PX 0.10662 -0.14617 -0.04370 0.16226 0.08421 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01729 25 7 H 1S 0.13598 0.17827 0.01074 0.03742 0.21807 26 8 H 1S -0.13970 0.15050 -0.09800 -0.13268 0.17184 27 9 H 1S -0.12457 -0.03937 -0.11005 0.23383 -0.02777 28 10 C 1S 0.31057 0.33309 -0.01354 0.07127 0.21297 29 1PX 0.00170 0.02234 -0.18103 -0.04603 0.06383 30 1PY 0.03845 0.07001 -0.11174 0.11507 0.06732 31 1PZ 0.00346 0.05456 0.10450 0.03120 0.19304 32 11 C 1S -0.28671 0.31363 -0.14196 0.07444 -0.24169 33 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 34 1PY -0.01343 -0.04467 0.14048 -0.10894 0.12970 35 1PZ 0.02108 0.02319 -0.06152 -0.02972 -0.11072 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23685 0.07993 37 13 H 1S 0.08698 0.16958 0.14881 0.00057 -0.18706 38 14 H 1S -0.12408 0.16186 -0.12590 0.10701 -0.16384 39 15 O 1S -0.08163 -0.24105 -0.18902 -0.03718 -0.21664 40 1PX -0.12557 -0.14560 0.12041 0.04654 0.07216 41 1PY 0.17251 0.12110 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06064 -0.01223 0.11146 43 16 H 1S 0.15128 0.17106 -0.06174 0.10111 0.10232 44 17 H 1S -0.11918 0.16344 -0.08573 0.03903 -0.18523 45 18 S 1S -0.20951 0.00604 0.35367 0.19690 0.25818 46 1PX 0.19609 -0.07566 -0.12614 -0.06251 0.00119 47 1PY -0.01400 -0.17735 0.06908 -0.03582 0.08580 48 1PZ 0.04184 0.06670 -0.04774 -0.01061 -0.03128 49 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00506 50 1D+1 0.03286 -0.02206 -0.01751 -0.01247 0.00231 51 1D-1 0.01442 -0.00147 -0.00644 -0.00708 0.01451 52 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 53 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 54 19 O 1S 0.31410 -0.07834 -0.33252 -0.20447 -0.23219 55 1PX 0.00810 -0.01852 -0.07707 -0.05531 -0.09311 56 1PY 0.00213 -0.04313 0.02071 -0.01354 0.04740 57 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10492 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 -0.03646 -0.03905 0.04939 -0.17764 0.03591 2 1PX 0.26429 0.14711 -0.19831 0.03467 -0.24580 3 1PY -0.10021 -0.17438 -0.21504 -0.03007 0.10485 4 1PZ 0.01696 0.04379 -0.05872 -0.00102 0.03501 5 2 C 1S -0.03858 -0.00063 -0.09828 0.15339 -0.04270 6 1PX 0.01338 0.08693 0.26107 -0.02159 0.09919 7 1PY -0.25876 -0.11424 -0.00215 0.28918 -0.06194 8 1PZ -0.03410 0.07933 -0.00698 0.01132 0.08540 9 3 C 1S -0.06883 -0.06151 0.07097 -0.17188 0.13833 10 1PX -0.17983 -0.16734 -0.08912 -0.11994 -0.11036 11 1PY -0.12330 0.05272 0.20614 -0.14745 -0.10535 12 1PZ -0.07954 0.15602 -0.08144 -0.02471 0.11183 13 4 C 1S -0.06735 -0.02087 0.04978 0.24098 -0.01278 14 1PX -0.20586 -0.05648 -0.10245 0.10636 -0.13913 15 1PY 0.07920 -0.11048 -0.20080 -0.03970 0.13039 16 1PZ -0.06009 0.13036 -0.11320 0.00715 0.19610 17 5 C 1S -0.02850 -0.07720 -0.02632 -0.15241 0.04468 18 1PX -0.04225 0.01725 0.28552 0.02478 0.05344 19 1PY 0.25419 0.16369 0.03826 0.20122 -0.19299 20 1PZ -0.00356 0.07823 -0.00014 0.01499 0.10874 21 6 C 1S -0.04386 0.03943 -0.01457 0.16545 -0.07916 22 1PX 0.23807 0.04779 -0.18848 -0.20293 -0.16003 23 1PY 0.16298 0.14691 0.20915 -0.15627 -0.11262 24 1PZ 0.03359 0.05036 -0.02942 -0.03826 0.04211 25 7 H 1S -0.02894 0.28768 -0.14907 0.02969 -0.00507 26 8 H 1S -0.19989 -0.15692 0.09198 -0.12178 0.20461 27 9 H 1S -0.18515 -0.07755 -0.06603 0.28375 -0.07222 28 10 C 1S 0.00243 0.08373 0.02759 -0.03046 -0.05795 29 1PX 0.21326 0.03285 -0.23626 0.20236 0.06799 30 1PY 0.12243 0.17634 0.25070 0.23499 0.01960 31 1PZ -0.13529 0.39217 -0.15883 -0.00568 0.00503 32 11 C 1S 0.01434 0.08396 -0.02394 -0.02309 -0.03711 33 1PX 0.26353 -0.07529 -0.06586 -0.20337 0.10569 34 1PY -0.06082 -0.14471 -0.19868 0.21121 -0.04779 35 1PZ -0.03802 0.21949 -0.19910 -0.06080 0.40018 36 12 H 1S -0.17752 -0.14503 -0.01210 -0.21934 0.15857 37 13 H 1S -0.20946 -0.06871 0.01242 0.26461 0.09128 38 14 H 1S 0.05378 0.07315 0.15086 -0.14480 -0.06990 39 15 O 1S -0.02252 0.06251 0.10217 -0.01714 0.07735 40 1PX -0.17470 0.41790 0.04763 0.05487 0.09945 41 1PY 0.25450 -0.10497 0.08575 0.20168 0.24953 42 1PZ 0.13240 -0.03292 -0.27614 0.08774 0.04335 43 16 H 1S 0.06518 0.08425 0.22606 0.12439 -0.02784 44 17 H 1S 0.02091 0.17284 -0.13896 -0.08836 0.25621 45 18 S 1S 0.12210 -0.09822 0.13222 0.07331 0.00087 46 1PX -0.00108 0.06197 0.11112 0.08895 0.24310 47 1PY -0.25233 0.25731 -0.04063 -0.02579 -0.03160 48 1PZ 0.08258 -0.03882 -0.14321 0.02336 0.09693 49 1D 0 0.01984 -0.01268 -0.00701 0.01014 0.03325 50 1D+1 -0.00778 -0.00248 0.02734 0.01124 0.03078 51 1D-1 -0.00403 0.00516 -0.01150 0.01541 0.00064 52 1D+2 0.02152 -0.04857 0.00948 0.02836 0.01466 53 1D-2 0.02824 -0.00990 0.00659 0.01971 0.00488 54 19 O 1S -0.18130 0.05448 -0.07039 -0.13493 -0.26638 55 1PX -0.12871 0.06873 0.00247 -0.09833 -0.23380 56 1PY -0.11579 0.13601 -0.02674 0.01363 -0.03232 57 1PZ -0.06973 0.04193 -0.16186 -0.14308 -0.24376 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 -0.02643 -0.02479 0.04896 0.00857 -0.00569 2 1PX -0.02799 -0.14405 0.31513 -0.13179 -0.03054 3 1PY -0.09413 -0.24044 -0.16691 -0.02462 0.14471 4 1PZ -0.02180 -0.01781 0.01840 -0.02888 -0.28185 5 2 C 1S 0.07377 0.00325 0.05151 -0.01205 -0.02365 6 1PX 0.20680 0.14194 0.02285 0.16198 0.02785 7 1PY -0.11122 0.31176 -0.26376 -0.06591 -0.04023 8 1PZ 0.01556 0.04147 -0.03686 0.00109 -0.30286 9 3 C 1S 0.05050 -0.05517 -0.03509 -0.02816 0.01562 10 1PX -0.24208 0.05223 -0.04637 -0.23506 -0.00474 11 1PY 0.00866 0.22823 0.16954 -0.02551 -0.03958 12 1PZ -0.02792 0.01953 -0.03912 -0.04933 -0.31842 13 4 C 1S -0.02310 -0.00835 -0.02873 0.01258 -0.00470 14 1PX -0.06375 -0.19292 0.31428 -0.05758 -0.02937 15 1PY -0.06589 -0.23390 -0.17472 0.00748 0.07038 16 1PZ -0.10952 0.05084 0.07341 -0.02544 -0.21922 17 5 C 1S -0.04397 0.05628 -0.02656 0.04631 -0.01040 18 1PX 0.22701 0.16590 0.04458 0.11077 -0.02483 19 1PY -0.16983 0.24946 -0.30866 -0.09422 0.08300 20 1PZ -0.03866 0.09619 0.00873 -0.00627 -0.24629 21 6 C 1S -0.01186 0.03087 0.00718 -0.05091 -0.01248 22 1PX -0.30097 0.03833 -0.06401 -0.10171 0.04970 23 1PY 0.02175 0.23849 0.16919 0.01354 -0.10786 24 1PZ -0.06577 0.05551 0.01182 -0.02272 -0.26716 25 7 H 1S 0.16614 -0.10289 -0.12308 -0.00531 -0.10308 26 8 H 1S -0.02127 0.01396 -0.23531 0.08912 0.08109 27 9 H 1S -0.06524 0.21084 -0.16860 -0.06328 -0.05292 28 10 C 1S -0.03884 -0.02667 -0.00108 -0.02877 0.01767 29 1PX 0.31785 -0.02235 -0.03361 0.03407 -0.00221 30 1PY -0.22099 -0.25376 -0.00274 0.30769 0.12037 31 1PZ 0.15723 -0.13004 -0.16973 -0.00200 -0.15691 32 11 C 1S -0.03308 -0.04090 0.00306 0.00332 0.03002 33 1PX 0.01336 0.05149 -0.29640 0.20686 0.00076 34 1PY -0.17293 0.05646 0.27202 0.37700 -0.14764 35 1PZ -0.26521 0.26242 0.12256 0.06011 0.15408 36 12 H 1S 0.12272 -0.14286 0.20595 0.09536 -0.05858 37 13 H 1S 0.16433 -0.11511 -0.03388 0.02882 0.04115 38 14 H 1S 0.16373 -0.12527 -0.21399 -0.25630 0.07466 39 15 O 1S -0.08674 -0.09462 -0.07441 0.00061 -0.13149 40 1PX -0.00540 -0.20104 -0.11038 0.06631 0.07020 41 1PY -0.03337 -0.16128 -0.00516 -0.00467 -0.10289 42 1PZ 0.41545 0.19963 0.06940 -0.05484 0.19109 43 16 H 1S -0.24368 -0.15758 0.02566 0.19863 0.12736 44 17 H 1S -0.17853 0.15953 0.02337 0.06221 0.12813 45 18 S 1S -0.03569 -0.04595 0.00189 0.00249 -0.07233 46 1PX -0.04660 -0.04162 0.07938 -0.35365 0.03916 47 1PY -0.01387 0.06294 0.11238 -0.05363 0.29834 48 1PZ 0.07248 0.14111 0.04330 0.14712 0.09107 49 1D 0 -0.01227 0.02120 0.01136 0.03202 0.00996 50 1D+1 -0.01098 0.00463 0.02364 -0.06304 0.01072 51 1D-1 0.02784 0.01060 0.02421 -0.02160 0.04716 52 1D+2 -0.01564 -0.00415 0.03821 -0.04431 -0.01686 53 1D-2 0.00394 -0.02675 -0.00063 0.01603 0.02867 54 19 O 1S 0.01449 -0.04434 -0.09214 0.16026 -0.04440 55 1PX -0.00562 -0.13487 -0.10108 -0.02423 -0.10126 56 1PY 0.01891 0.03284 0.12574 -0.05690 0.39297 57 1PZ 0.06309 0.06923 -0.13756 0.48968 0.01284 21 22 23 24 25 O O O O O Eigenvalues -- -0.47520 -0.46836 -0.45467 -0.44918 -0.40690 1 1 C 1S -0.03458 0.01994 -0.00274 0.00530 -0.00435 2 1PX 0.14563 -0.24491 -0.18717 -0.04968 0.01544 3 1PY 0.19200 0.03380 0.06969 0.28385 0.01839 4 1PZ 0.21823 0.24635 -0.07507 -0.05066 0.02131 5 2 C 1S 0.02101 -0.03560 0.00642 -0.00017 0.01214 6 1PX -0.18467 0.13856 0.21469 0.07371 -0.01321 7 1PY -0.20967 -0.01919 -0.07144 -0.26927 -0.02515 8 1PZ 0.10196 0.23506 -0.03872 -0.03163 0.06118 9 3 C 1S -0.05182 0.04020 -0.02450 0.00670 -0.00345 10 1PX -0.00543 -0.13332 -0.23178 -0.06424 0.01582 11 1PY -0.02213 0.02940 0.06399 0.32041 0.07780 12 1PZ 0.06510 0.11104 -0.07084 0.02644 0.07213 13 4 C 1S 0.02723 -0.01671 -0.01580 0.00345 -0.02675 14 1PX -0.23483 0.14582 0.06309 0.06408 -0.08796 15 1PY -0.08588 0.01266 -0.07062 -0.31110 -0.06698 16 1PZ 0.12138 0.12164 0.02589 -0.04533 -0.06565 17 5 C 1S -0.04598 0.00734 0.01905 -0.00071 0.03471 18 1PX 0.16290 -0.26772 -0.10381 -0.03830 0.10835 19 1PY 0.10534 0.03751 0.07491 0.28198 0.06045 20 1PZ 0.23545 0.17582 -0.01624 -0.05780 -0.05715 21 6 C 1S 0.00399 -0.01103 -0.01985 0.00390 -0.00698 22 1PX -0.28394 0.21124 0.11686 0.07162 -0.05241 23 1PY -0.24555 -0.05699 -0.07450 -0.27256 -0.01306 24 1PZ 0.16076 0.28827 -0.02700 -0.09341 -0.05159 25 7 H 1S -0.11854 -0.14354 0.02848 0.07468 0.11498 26 8 H 1S -0.08116 0.18778 0.16868 0.13985 -0.01065 27 9 H 1S -0.13039 -0.04019 -0.07876 -0.24125 -0.01882 28 10 C 1S 0.07060 -0.04639 -0.00058 0.01234 -0.00420 29 1PX -0.06092 0.03666 0.17674 -0.09179 0.01815 30 1PY 0.06370 0.10374 0.02669 -0.15912 -0.16239 31 1PZ -0.19140 -0.16187 -0.02804 0.11854 0.11121 32 11 C 1S -0.05409 0.05961 0.05627 0.01876 0.07618 33 1PX 0.06241 -0.13940 -0.06228 -0.17236 0.23189 34 1PY -0.15424 -0.01714 0.15798 0.11561 0.19930 35 1PZ 0.09413 -0.25000 0.13700 -0.05151 -0.04654 36 12 H 1S -0.10273 -0.05521 -0.06467 -0.24091 -0.02297 37 13 H 1S 0.28406 -0.14955 -0.04988 0.10280 0.04786 38 14 H 1S 0.05424 0.09800 -0.12249 -0.07980 -0.08928 39 15 O 1S -0.11374 -0.07692 -0.07927 0.08785 0.04195 40 1PX -0.26900 0.04164 -0.12215 0.01039 -0.13646 41 1PY -0.28231 0.06687 -0.13227 0.05325 0.32744 42 1PZ 0.00517 0.22285 0.16906 -0.10948 -0.28768 43 16 H 1S 0.12775 0.07744 -0.00114 -0.14116 -0.16805 44 17 H 1S 0.05245 -0.17284 0.10516 -0.05515 0.03115 45 18 S 1S 0.07811 -0.02130 0.15651 -0.08945 0.07186 46 1PX -0.06692 -0.04668 0.04697 0.00658 -0.04222 47 1PY 0.09665 0.13871 -0.04971 -0.07266 -0.05551 48 1PZ -0.08709 0.09802 -0.29922 0.13850 -0.05365 49 1D 0 -0.00818 0.00847 -0.09588 0.03850 0.00606 50 1D+1 -0.00345 -0.00214 -0.06213 0.04365 -0.04962 51 1D-1 0.00754 0.05637 -0.00398 -0.02339 0.05689 52 1D+2 -0.01160 0.00263 0.03175 0.00655 0.07661 53 1D-2 -0.03065 0.06792 -0.03866 -0.02593 0.18997 54 19 O 1S 0.05571 -0.01090 0.08899 -0.05667 0.02102 55 1PX 0.08977 -0.09070 0.57404 -0.27658 0.18717 56 1PY 0.09278 0.35916 -0.13765 -0.18724 0.65552 57 1PZ 0.05951 0.06629 -0.28532 0.05084 -0.09812 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 0.01869 -0.00061 0.00235 0.00117 0.00344 2 1PX 0.10101 0.03028 0.05726 -0.02662 0.02747 3 1PY 0.05131 0.02047 0.03194 -0.01359 0.01579 4 1PZ 0.05874 -0.27932 -0.43693 0.17139 -0.19115 5 2 C 1S -0.02703 0.00495 -0.00633 0.01006 -0.01084 6 1PX -0.12907 0.07374 -0.01557 0.00674 0.02597 7 1PY -0.03343 0.03023 -0.00070 -0.00362 0.01947 8 1PZ -0.00504 -0.54699 0.04065 0.08593 -0.31232 9 3 C 1S 0.07542 0.00855 0.01677 0.02135 0.00411 10 1PX 0.23465 0.03883 -0.03835 0.02679 -0.05769 11 1PY 0.16644 0.02746 -0.02350 0.01552 -0.01674 12 1PZ 0.01299 -0.26924 0.49436 -0.11613 0.49306 13 4 C 1S -0.00489 -0.00253 0.00393 0.00929 0.01875 14 1PX -0.06404 -0.02611 -0.05109 0.07289 0.05228 15 1PY -0.08085 -0.02732 -0.02667 -0.01150 0.01877 16 1PZ -0.04056 0.24945 0.46420 -0.13388 -0.24311 17 5 C 1S 0.02650 -0.00314 -0.00767 -0.02083 0.00205 18 1PX 0.10073 -0.07777 -0.01386 -0.02173 0.03589 19 1PY 0.06543 -0.03572 -0.00320 -0.00143 0.01732 20 1PZ 0.02927 0.55715 0.00146 -0.15321 -0.26582 21 6 C 1S 0.00549 0.00058 0.00282 0.00828 0.00111 22 1PX -0.06348 -0.02945 0.06332 0.01918 -0.06040 23 1PY -0.03047 -0.02172 0.03117 -0.00527 -0.03588 24 1PZ 0.03214 0.27772 -0.44737 0.04102 0.49856 25 7 H 1S -0.21915 0.07707 -0.11173 0.02715 -0.07637 26 8 H 1S -0.05830 0.00357 -0.00161 0.00633 -0.00264 27 9 H 1S -0.03721 -0.00073 -0.00079 0.00174 -0.00240 28 10 C 1S 0.00511 0.00921 -0.01115 0.02932 -0.05545 29 1PX -0.20372 0.03476 -0.01288 0.10639 -0.10500 30 1PY -0.08219 -0.06321 0.01307 -0.09902 0.06865 31 1PZ -0.15348 0.05667 -0.09940 -0.04744 0.08991 32 11 C 1S 0.02829 -0.01656 -0.04476 -0.11676 0.00784 33 1PX 0.14513 -0.02646 -0.07308 -0.24400 0.02747 34 1PY 0.10888 -0.01651 -0.06877 -0.16400 0.02802 35 1PZ -0.02907 -0.04850 -0.05613 0.22180 0.00785 36 12 H 1S -0.03601 -0.00347 -0.00153 -0.00712 -0.00037 37 13 H 1S 0.06440 -0.00237 -0.00406 -0.01364 0.00040 38 14 H 1S -0.05754 0.01679 0.04642 -0.00994 -0.03878 39 15 O 1S 0.01195 0.00287 -0.01971 -0.06240 0.10097 40 1PX 0.55844 0.04318 -0.05260 0.00866 -0.05961 41 1PY 0.28643 0.11631 0.06263 0.23430 -0.14616 42 1PZ 0.42350 -0.06539 0.08555 -0.00778 0.16575 43 16 H 1S -0.00586 -0.06905 0.03041 -0.08343 0.05580 44 17 H 1S 0.00736 -0.05424 -0.08833 0.09797 0.05347 45 18 S 1S 0.05433 0.08620 0.14767 0.38278 -0.05224 46 1PX 0.00704 -0.00670 -0.02492 0.13114 0.11033 47 1PY -0.04995 -0.04858 -0.04363 -0.05134 -0.24329 48 1PZ 0.01632 -0.07361 -0.10142 -0.44692 -0.15086 49 1D 0 -0.04944 0.02957 0.03111 0.15054 0.00990 50 1D+1 -0.09957 -0.01558 -0.02518 -0.04586 0.01610 51 1D-1 0.01513 0.01419 0.02960 0.05709 0.04873 52 1D+2 -0.05092 -0.01391 -0.02634 -0.09263 -0.02008 53 1D-2 0.04840 0.03157 0.01574 0.00016 -0.01869 54 19 O 1S 0.01615 0.01324 0.02086 0.03235 0.01357 55 1PX 0.26526 -0.01668 0.00146 -0.11695 -0.09592 56 1PY -0.07812 0.06268 0.05844 0.02034 0.11941 57 1PZ 0.02082 0.11172 0.16343 0.47893 0.01626 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 0.00135 -0.00312 0.00343 -0.00247 -0.00573 2 1PX -0.05563 0.01615 0.01814 -0.00920 0.04428 3 1PY -0.03210 0.00945 0.00727 -0.00777 0.02310 4 1PZ 0.47225 -0.15836 -0.14035 0.05011 -0.41414 5 2 C 1S -0.00457 0.01121 -0.01371 0.01181 0.01519 6 1PX 0.05075 0.02141 -0.03458 0.02002 -0.03436 7 1PY 0.02855 0.00277 -0.00224 -0.00631 -0.03069 8 1PZ -0.46017 -0.08994 0.13982 -0.03534 0.38795 9 3 C 1S 0.00448 0.01207 0.01152 -0.03491 -0.01612 10 1PX 0.00445 -0.01879 -0.00269 -0.02787 0.03669 11 1PY -0.00293 -0.01732 -0.01645 -0.01785 0.00243 12 1PZ -0.03399 0.26358 -0.04702 -0.00059 -0.34698 13 4 C 1S -0.00083 -0.03240 0.03609 0.04746 -0.00225 14 1PX -0.07551 -0.00997 0.03192 0.07046 -0.04210 15 1PY -0.03046 0.00336 -0.01211 -0.02201 -0.03260 16 1PZ 0.49030 -0.13364 -0.15914 0.04444 0.37966 17 5 C 1S -0.00869 0.00017 -0.04168 0.00722 0.00461 18 1PX 0.04962 0.01703 -0.05768 0.01406 0.05363 19 1PY 0.02527 0.01273 -0.03997 0.00455 0.02919 20 1PZ -0.46431 -0.12725 0.08202 0.00290 -0.39212 21 6 C 1S -0.00025 -0.00088 0.00841 0.00388 -0.00072 22 1PX 0.00063 -0.03506 0.00581 0.01280 -0.05295 23 1PY -0.00119 -0.01816 -0.00792 -0.00293 -0.02920 24 1PZ -0.00237 0.26920 0.03534 -0.03496 0.41842 25 7 H 1S 0.01133 -0.00963 0.02498 0.02388 0.05113 26 8 H 1S -0.00090 0.00227 -0.00272 0.00521 0.00389 27 9 H 1S 0.00320 0.00156 0.00250 -0.00039 0.00021 28 10 C 1S -0.01503 0.05197 -0.07240 0.01323 0.05572 29 1PX -0.02865 0.14380 -0.14853 -0.01462 0.07547 30 1PY 0.00961 -0.07136 0.06676 -0.01702 -0.05807 31 1PZ 0.02484 -0.12880 0.12422 -0.01444 -0.09443 32 11 C 1S -0.05326 -0.02199 -0.19855 0.11107 0.02051 33 1PX -0.08972 -0.06121 -0.30070 0.21338 0.03635 34 1PY -0.06452 -0.06259 -0.24399 0.13777 0.03084 35 1PZ 0.02856 0.02461 0.19993 -0.13240 -0.01432 36 12 H 1S -0.00047 -0.00293 -0.00331 -0.00147 -0.00204 37 13 H 1S -0.00077 0.00021 -0.01248 0.00080 -0.00041 38 14 H 1S 0.02798 0.05307 -0.02936 0.03088 0.02027 39 15 O 1S 0.01485 -0.17196 0.09653 0.02555 -0.02044 40 1PX -0.01051 -0.05827 -0.08225 -0.11014 0.10934 41 1PY 0.02395 0.31453 0.00244 -0.13156 -0.06754 42 1PZ -0.01788 -0.21796 0.00819 -0.06144 -0.07149 43 16 H 1S -0.00383 -0.05280 0.00111 0.01444 0.00091 44 17 H 1S -0.08883 -0.00656 -0.02576 -0.05516 -0.07120 45 18 S 1S 0.05996 0.14297 0.20098 0.01978 -0.03843 46 1PX -0.10164 -0.14281 -0.06830 0.71387 0.02855 47 1PY -0.07637 0.56895 -0.33004 0.11250 -0.08212 48 1PZ 0.17515 0.24994 0.53586 0.19084 -0.00553 49 1D 0 -0.03174 0.01488 -0.09657 -0.06896 -0.03123 50 1D+1 -0.01454 -0.05904 -0.10742 -0.33902 0.00480 51 1D-1 0.01512 -0.08395 0.08430 -0.06066 -0.01799 52 1D+2 -0.01427 0.06120 -0.11132 -0.14443 -0.04237 53 1D-2 -0.00350 0.03134 -0.06734 0.00413 -0.00787 54 19 O 1S -0.01886 -0.03853 -0.10479 -0.16291 0.00212 55 1PX 0.09834 0.18885 0.31314 0.13974 -0.01968 56 1PY 0.02822 -0.25899 0.13450 -0.02981 0.03264 57 1PZ -0.00947 0.01481 0.07468 0.31243 -0.00344 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 0.02552 0.07846 -0.00354 -0.08079 -0.03315 2 1PX 0.04202 0.13805 -0.02093 -0.05135 0.18300 3 1PY -0.00434 0.12656 -0.16970 0.16622 0.02991 4 1PZ 0.05979 -0.00350 -0.02365 0.01414 0.02327 5 2 C 1S 0.07754 -0.02982 0.09669 0.03612 0.02100 6 1PX 0.17926 0.13885 0.07678 -0.05724 0.29967 7 1PY -0.03941 0.08274 -0.13256 0.13929 -0.05366 8 1PZ -0.06375 0.06888 0.01729 -0.01796 0.03396 9 3 C 1S 0.05188 0.14641 -0.14019 -0.33356 -0.26581 10 1PX 0.20276 0.34596 -0.07734 -0.30796 0.03779 11 1PY -0.03446 0.29524 -0.31988 0.29200 -0.21607 12 1PZ 0.16649 -0.03619 -0.05835 0.02349 -0.00527 13 4 C 1S 0.04959 0.10396 0.21168 0.37261 -0.31326 14 1PX 0.23931 0.29208 0.29623 0.20180 0.10857 15 1PY -0.14184 0.08704 -0.33427 0.32340 0.23923 16 1PZ -0.06299 0.09607 0.04714 0.01749 0.00412 17 5 C 1S 0.00523 0.05032 -0.10778 -0.03510 0.03827 18 1PX 0.08387 0.20608 0.02893 -0.04476 0.38988 19 1PY -0.01770 0.07106 -0.16130 0.12616 0.15408 20 1PZ 0.06505 0.00365 -0.02116 0.01586 0.07160 21 6 C 1S 0.03561 0.06593 0.04388 0.07410 0.00763 22 1PX 0.08337 0.10455 0.12888 -0.03894 0.24943 23 1PY -0.04392 0.01206 -0.18322 0.17793 0.01590 24 1PZ -0.03851 0.03580 0.01176 0.00071 0.02855 25 7 H 1S -0.04337 0.01208 -0.00936 0.02692 -0.08301 26 8 H 1S 0.05077 0.02407 0.08184 -0.05628 0.22271 27 9 H 1S 0.00670 -0.07909 0.09134 -0.21371 0.07598 28 10 C 1S 0.09783 -0.31907 0.06868 0.19146 0.07319 29 1PX 0.49634 0.15205 -0.33324 -0.12235 -0.13596 30 1PY -0.12728 0.39596 -0.10812 -0.10615 -0.17755 31 1PZ -0.28034 0.21487 0.09024 -0.12945 0.06329 32 11 C 1S -0.11718 -0.11498 -0.14775 -0.13140 0.00861 33 1PX 0.15895 0.22059 0.37382 0.18396 -0.13810 34 1PY -0.14642 -0.10112 -0.22730 -0.05049 0.17381 35 1PZ 0.06494 0.07502 0.07165 0.13746 0.11444 36 12 H 1S -0.05062 0.00717 -0.11477 0.20282 0.08210 37 13 H 1S 0.01269 0.07482 -0.06390 0.01547 0.24338 38 14 H 1S -0.08298 0.03326 -0.11913 0.11670 0.22825 39 15 O 1S -0.10298 0.03715 0.03252 -0.01952 0.01445 40 1PX 0.28533 -0.20504 -0.07071 0.07507 0.02009 41 1PY -0.16312 0.04399 0.09333 0.00625 0.02750 42 1PZ -0.27800 0.12441 0.10416 -0.03606 0.00419 43 16 H 1S 0.11554 -0.08289 0.01737 -0.12173 0.11681 44 17 H 1S -0.02819 -0.06837 -0.06618 -0.10708 -0.10935 45 18 S 1S -0.05534 0.02864 0.01206 -0.00650 0.00642 46 1PX -0.01814 -0.02327 -0.07314 -0.04337 -0.00481 47 1PY -0.22405 0.11566 0.10449 -0.02648 -0.02342 48 1PZ 0.07747 -0.02803 -0.04716 0.00386 0.00831 49 1D 0 -0.10741 0.06641 0.08276 0.01153 0.04743 50 1D+1 0.07235 -0.01035 0.01773 0.04760 -0.02647 51 1D-1 -0.06453 0.00820 -0.00556 -0.02310 0.06020 52 1D+2 -0.17038 0.06441 0.03583 -0.07285 0.03236 53 1D-2 -0.10058 0.01611 0.08501 -0.04350 -0.02361 54 19 O 1S -0.00131 0.00246 0.01672 0.00712 -0.00062 55 1PX 0.00722 0.01061 -0.00232 0.00663 0.00615 56 1PY 0.10292 -0.03647 -0.04098 0.02103 -0.00036 57 1PZ -0.02463 0.00018 -0.02960 -0.02342 -0.00274 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 -0.08165 0.19907 0.13658 0.12947 0.02895 2 1PX 0.13824 0.21856 0.26019 0.17150 0.03175 3 1PY 0.52203 -0.12968 0.02911 0.15719 -0.02540 4 1PZ 0.04907 0.01461 0.03288 0.03407 0.00980 5 2 C 1S -0.04555 0.09851 -0.23948 -0.27181 0.01856 6 1PX 0.31244 0.41133 0.06374 0.00571 0.13419 7 1PY 0.15349 -0.04752 0.20733 0.21331 -0.09400 8 1PZ 0.05221 0.05131 0.01555 0.00437 -0.01290 9 3 C 1S -0.00666 -0.35239 -0.01986 0.20135 -0.04819 10 1PX 0.07740 0.29483 -0.16910 -0.14403 0.10393 11 1PY -0.26361 0.10297 0.09236 -0.02104 -0.15244 12 1PZ -0.02160 0.03095 -0.00154 0.00933 0.07613 13 4 C 1S -0.03297 0.30067 0.08073 0.08809 -0.09840 14 1PX -0.02598 -0.31117 -0.12667 -0.18248 0.07837 15 1PY -0.24042 0.06979 0.09602 -0.25012 -0.03644 16 1PZ 0.00320 -0.03318 0.02433 -0.09116 -0.02201 17 5 C 1S -0.00579 -0.09858 -0.25343 -0.23104 0.16578 18 1PX -0.23432 -0.32618 0.21142 -0.03846 -0.09453 19 1PY 0.05699 -0.11391 -0.18804 -0.25471 0.10208 20 1PZ -0.03564 -0.05193 -0.00039 -0.00491 0.00517 21 6 C 1S 0.10967 -0.20607 0.09625 0.13839 -0.16906 22 1PX -0.14805 -0.13138 0.33329 0.13432 -0.11394 23 1PY 0.46752 -0.16865 -0.12887 -0.02530 0.05084 24 1PZ 0.01827 -0.02663 0.03849 0.00944 -0.01441 25 7 H 1S -0.02967 -0.13844 0.15582 0.11186 0.54242 26 8 H 1S -0.01333 0.10843 0.13283 -0.00834 0.01323 27 9 H 1S -0.09886 0.01741 -0.00298 0.00769 0.10454 28 10 C 1S -0.00953 0.06068 0.04184 -0.05611 -0.07441 29 1PX -0.05996 0.02704 -0.07196 0.01760 -0.23795 30 1PY -0.07527 0.02812 0.04247 -0.01737 0.26997 31 1PZ 0.05671 0.08738 -0.16450 -0.08694 -0.45081 32 11 C 1S 0.02860 -0.03506 0.01041 0.00318 0.01219 33 1PX 0.02053 -0.02760 -0.07546 0.06343 0.01259 34 1PY -0.11283 0.08641 -0.15010 0.26146 0.03624 35 1PZ -0.09830 -0.01067 -0.30197 0.31653 0.04758 36 12 H 1S 0.11014 -0.00207 0.00286 -0.07802 -0.02623 37 13 H 1S 0.08569 -0.05138 0.12591 -0.01804 0.07526 38 14 H 1S -0.18684 0.11663 -0.28431 0.35826 0.04300 39 15 O 1S 0.00999 0.00561 -0.01304 -0.00718 -0.01176 40 1PX -0.01953 -0.00401 0.02387 0.02317 0.03187 41 1PY 0.01454 -0.00154 -0.00933 -0.01659 -0.00170 42 1PZ 0.01977 -0.00594 -0.00601 -0.00360 0.04802 43 16 H 1S 0.09407 -0.04886 -0.14678 0.03084 -0.36177 44 17 H 1S 0.08410 0.04868 0.33660 -0.34282 -0.06214 45 18 S 1S 0.00334 -0.00157 -0.00044 -0.01602 -0.00629 46 1PX 0.00281 0.00706 0.01761 -0.01497 -0.00813 47 1PY 0.02543 -0.00063 0.00447 -0.02140 -0.01332 48 1PZ -0.00281 0.00000 0.00951 -0.02566 -0.01929 49 1D 0 -0.00193 0.00262 -0.13803 0.12475 -0.04804 50 1D+1 -0.00808 -0.01364 0.04004 -0.03871 0.04600 51 1D-1 0.00138 0.00380 -0.02221 -0.00897 -0.00658 52 1D+2 0.02120 0.01587 -0.02383 -0.00677 -0.06864 53 1D-2 0.07387 0.00334 0.04640 -0.08030 -0.12098 54 19 O 1S -0.00060 -0.00097 -0.00541 0.01048 0.00525 55 1PX -0.00175 -0.00131 -0.00891 -0.00363 -0.00852 56 1PY -0.01905 -0.00019 -0.00411 0.01669 0.02356 57 1PZ 0.00355 0.00227 0.02007 -0.02816 -0.00606 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 -0.39351 -0.08524 -0.20997 -0.03162 -0.06825 2 1PX -0.08789 -0.04141 0.06894 0.01993 0.08220 3 1PY 0.04966 -0.01299 -0.06386 -0.02508 -0.09089 4 1PZ -0.00467 -0.00459 0.00328 0.00174 0.00624 5 2 C 1S 0.31434 0.15929 -0.20366 0.04726 0.12947 6 1PX -0.06077 -0.00288 -0.11411 -0.00912 -0.01213 7 1PY -0.09795 -0.00800 -0.33898 0.03985 0.10412 8 1PZ -0.01674 -0.00378 -0.03178 -0.00195 -0.00289 9 3 C 1S -0.02799 -0.08017 0.07299 0.00062 -0.04239 10 1PX 0.19948 0.10939 0.00892 0.01513 0.05802 11 1PY -0.08708 0.07849 0.13948 -0.01206 0.02644 12 1PZ 0.02302 0.03155 0.00825 0.00969 0.03315 13 4 C 1S -0.01325 0.06623 0.10911 -0.03265 -0.02287 14 1PX -0.15942 -0.03399 -0.05156 -0.04974 -0.10874 15 1PY -0.07898 0.03625 -0.09757 0.03370 0.10128 16 1PZ -0.02518 0.00775 -0.01560 -0.00341 -0.05497 17 5 C 1S -0.24877 -0.07259 -0.31021 0.01397 -0.02049 18 1PX 0.13410 0.03548 -0.14306 0.02050 0.02272 19 1PY -0.10741 -0.01419 0.26336 -0.03426 -0.00653 20 1PZ 0.00895 0.00049 -0.00135 0.00015 0.01476 21 6 C 1S 0.41284 0.14725 -0.05778 0.00012 0.02048 22 1PX 0.05796 -0.04196 0.06531 0.01567 -0.02230 23 1PY 0.05418 -0.05691 0.07765 0.00645 -0.05450 24 1PZ 0.01047 -0.00838 0.01430 0.00238 -0.01012 25 7 H 1S -0.06611 0.41023 0.03415 -0.05460 0.10642 26 8 H 1S 0.22487 0.04125 0.23175 0.04958 0.15312 27 9 H 1S -0.15228 -0.13492 0.43390 -0.06423 -0.18769 28 10 C 1S 0.13885 -0.42095 -0.08306 0.12136 -0.06308 29 1PX -0.00378 -0.04577 0.06747 0.04192 0.00128 30 1PY 0.24131 -0.25302 -0.00113 0.10020 -0.01444 31 1PZ -0.01168 -0.17672 -0.00346 -0.03448 -0.07650 32 11 C 1S -0.04309 -0.17189 0.02565 0.14953 0.35521 33 1PX -0.04721 -0.01971 0.04711 -0.01202 -0.06637 34 1PY 0.12480 0.06861 -0.03881 -0.05522 -0.19947 35 1PZ -0.02360 -0.11194 0.02902 -0.05287 0.25692 36 12 H 1S 0.08087 0.03639 0.48482 -0.03566 0.02177 37 13 H 1S -0.25262 -0.17776 0.12138 0.01428 -0.06248 38 14 H 1S 0.11740 0.12982 -0.05639 -0.15639 -0.29091 39 15 O 1S 0.00290 -0.00292 -0.00248 0.00301 0.00697 40 1PX 0.00013 0.00453 -0.00764 0.02673 0.01578 41 1PY -0.00324 -0.01205 -0.01834 -0.09978 -0.07907 42 1PZ 0.00154 0.02131 -0.00042 -0.05472 0.01368 43 16 H 1S -0.29516 0.44562 0.05299 -0.15136 0.04433 44 17 H 1S 0.06785 0.21479 -0.05409 -0.05355 -0.43994 45 18 S 1S -0.00027 -0.01130 -0.00497 -0.04609 -0.00067 46 1PX 0.01092 -0.00905 -0.00340 -0.01163 0.00538 47 1PY -0.01086 0.00473 0.00320 -0.00137 -0.02754 48 1PZ -0.00737 0.01780 -0.00104 0.06589 -0.03765 49 1D 0 -0.09393 0.13767 0.06627 0.72288 -0.18934 50 1D+1 0.01671 -0.06142 -0.01518 -0.09315 -0.07520 51 1D-1 -0.04288 0.22061 -0.00670 0.36054 -0.07256 52 1D+2 0.01409 0.02674 -0.02263 -0.37776 0.11421 53 1D-2 -0.09351 0.13404 0.05517 0.10891 0.48615 54 19 O 1S -0.00128 -0.00037 0.00238 0.00710 0.01227 55 1PX -0.01184 0.01786 0.00380 0.08347 -0.06372 56 1PY 0.02460 -0.05192 -0.00900 -0.06292 -0.06224 57 1PZ 0.01677 -0.02748 -0.01389 -0.14982 0.02523 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 0.08406 -0.19172 0.30676 0.02175 -0.00363 2 1PX -0.11882 -0.02943 -0.28889 0.35343 -0.00284 3 1PY 0.09957 -0.21492 -0.03672 -0.20044 0.00543 4 1PZ -0.00687 -0.01730 -0.03757 0.02884 0.00045 5 2 C 1S -0.08205 0.23089 0.19429 -0.04266 -0.01129 6 1PX 0.03879 -0.19431 0.07959 -0.08219 -0.00356 7 1PY -0.10014 0.11929 0.14170 0.33635 -0.01006 8 1PZ -0.00457 -0.01654 0.01666 0.01069 -0.00221 9 3 C 1S 0.01856 0.07559 0.00883 0.18190 -0.00661 10 1PX -0.01724 0.03309 0.10989 -0.13874 -0.01198 11 1PY -0.02587 -0.00051 -0.15024 -0.12483 0.01924 12 1PZ 0.00784 0.00144 0.00744 -0.02950 0.00504 13 4 C 1S 0.00625 0.08106 -0.06632 -0.11824 0.03862 14 1PX 0.07219 -0.04372 -0.06887 0.17107 -0.00739 15 1PY -0.04830 -0.13250 -0.13014 -0.14784 0.00108 16 1PZ -0.00222 -0.01142 -0.01868 0.02132 0.00156 17 5 C 1S 0.00251 -0.00298 -0.32467 0.03590 -0.01483 18 1PX 0.01552 -0.17105 0.03204 -0.07292 -0.01082 19 1PY -0.00794 -0.12408 0.25628 0.31321 -0.01569 20 1PZ 0.00432 -0.03081 0.02050 0.01002 -0.00375 21 6 C 1S 0.02115 -0.33416 -0.06523 -0.10178 0.00163 22 1PX 0.03534 0.28023 0.20764 -0.25779 0.01001 23 1PY 0.02575 0.26394 -0.18367 -0.20531 0.00864 24 1PZ 0.00551 0.05304 0.01333 -0.04588 0.00220 25 7 H 1S -0.06904 0.00342 0.01829 -0.06940 -0.01914 26 8 H 1S -0.19136 0.18009 -0.42211 0.32177 -0.00162 27 9 H 1S 0.15518 -0.27971 -0.23307 -0.24762 0.01630 28 10 C 1S 0.14972 -0.02996 0.00149 0.07931 0.05674 29 1PX 0.04917 0.03203 -0.02231 0.01105 0.04024 30 1PY 0.10962 0.01639 0.03619 0.02848 0.00122 31 1PZ -0.04120 0.00584 -0.01410 0.02809 -0.03349 32 11 C 1S -0.24258 -0.10778 0.04412 -0.14466 0.10752 33 1PX -0.02847 0.02548 -0.01245 0.03361 0.07863 34 1PY 0.10848 0.06104 0.00826 0.06387 -0.08940 35 1PZ 0.02907 -0.00605 0.00274 -0.03114 0.02332 36 12 H 1S -0.02108 -0.09844 0.43136 0.23085 0.00301 37 13 H 1S 0.02592 0.55278 0.09134 -0.20624 0.00892 38 14 H 1S 0.23693 0.11127 -0.03668 0.11221 -0.11494 39 15 O 1S 0.00754 0.00104 0.00265 -0.00048 -0.01233 40 1PX 0.04057 -0.00228 0.00060 -0.00039 0.06327 41 1PY -0.13009 -0.01132 0.00198 -0.00363 0.00417 42 1PZ -0.05423 -0.00246 0.00913 -0.01941 -0.07999 43 16 H 1S -0.17645 0.02444 -0.02597 -0.05279 -0.03661 44 17 H 1S 0.13781 0.06904 -0.02746 0.10828 -0.09282 45 18 S 1S -0.02203 -0.00227 -0.00149 -0.00222 -0.01896 46 1PX -0.00619 -0.00229 0.00185 -0.00272 -0.00446 47 1PY -0.04264 -0.00368 -0.00129 0.00313 0.02601 48 1PZ 0.01415 -0.00022 -0.00363 0.00716 -0.01827 49 1D 0 -0.20830 -0.04060 0.03846 -0.07120 -0.17618 50 1D+1 -0.05607 -0.01057 -0.01844 0.02908 -0.25497 51 1D-1 0.32348 0.03114 -0.03000 0.11905 0.70828 52 1D+2 0.01567 0.03504 0.01382 -0.02811 0.43594 53 1D-2 0.67956 0.05333 -0.05340 0.04617 -0.36526 54 19 O 1S 0.00734 0.00011 0.00084 -0.00110 0.01032 55 1PX -0.04417 -0.00574 0.00050 -0.00180 -0.06809 56 1PY -0.12607 -0.00969 0.01079 -0.01874 -0.04169 57 1PZ 0.00009 0.00490 -0.00332 0.00314 0.03234 56 57 V V Eigenvalues -- 0.23361 0.26548 1 1 C 1S 0.00305 0.00018 2 1PX 0.02455 -0.00073 3 1PY -0.00484 0.00051 4 1PZ 0.00344 0.00003 5 2 C 1S -0.01929 0.00036 6 1PX -0.00349 0.00055 7 1PY 0.01270 0.00024 8 1PZ -0.00288 -0.00048 9 3 C 1S 0.01030 0.00172 10 1PX -0.02897 0.00115 11 1PY -0.01041 -0.00068 12 1PZ 0.00879 0.00349 13 4 C 1S -0.00467 0.00272 14 1PX 0.06097 -0.01002 15 1PY -0.00040 -0.00292 16 1PZ 0.00691 -0.00062 17 5 C 1S 0.03219 -0.00463 18 1PX -0.00071 -0.00075 19 1PY 0.02595 -0.00378 20 1PZ 0.00160 -0.00047 21 6 C 1S -0.01024 0.00131 22 1PX -0.02883 0.00221 23 1PY -0.00578 -0.00015 24 1PZ -0.00383 0.00026 25 7 H 1S 0.01041 0.00409 26 8 H 1S 0.01672 -0.00066 27 9 H 1S 0.00573 0.00042 28 10 C 1S 0.09136 0.03087 29 1PX 0.03750 0.02292 30 1PY 0.04218 0.00676 31 1PZ -0.09936 -0.04045 32 11 C 1S -0.14088 0.05341 33 1PX -0.06646 0.04319 34 1PY -0.06394 0.02808 35 1PZ -0.03265 -0.00686 36 12 H 1S -0.00421 0.00131 37 13 H 1S -0.01359 0.00032 38 14 H 1S 0.03020 -0.00834 39 15 O 1S 0.02030 0.01735 40 1PX 0.13615 0.06180 41 1PY -0.14996 -0.08944 42 1PZ -0.00850 0.00028 43 16 H 1S -0.08583 -0.01709 44 17 H 1S 0.10824 -0.03090 45 18 S 1S -0.02011 0.06338 46 1PX -0.02250 0.21177 47 1PY -0.14055 -0.03687 48 1PZ 0.04363 0.13113 49 1D 0 0.39343 0.22513 50 1D+1 -0.44104 0.73328 51 1D-1 -0.36787 0.09949 52 1D+2 0.60145 0.41466 53 1D-2 0.07879 0.07541 54 19 O 1S 0.00132 -0.13052 55 1PX 0.00081 0.24850 56 1PY 0.05392 -0.01435 57 1PZ -0.01343 0.23521 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10529 2 1PX -0.06590 1.05163 3 1PY 0.02613 -0.03369 0.99162 4 1PZ -0.00533 0.00172 -0.00624 1.01818 5 2 C 1S 0.29188 0.39784 0.28623 0.06788 1.10612 6 1PX -0.38418 -0.35820 -0.34983 -0.14556 -0.01199 7 1PY -0.29918 -0.34638 -0.15949 -0.09277 0.07032 8 1PZ -0.06242 -0.14225 -0.09462 0.65111 0.00027 9 3 C 1S -0.00163 -0.01700 -0.00159 -0.00395 0.29937 10 1PX 0.00341 0.01340 0.00993 0.00378 -0.43783 11 1PY -0.00067 -0.02105 0.00446 -0.00158 0.19143 12 1PZ 0.00069 0.00254 0.00278 -0.01825 -0.04600 13 4 C 1S -0.02486 -0.01454 0.00817 0.00001 -0.00651 14 1PX 0.01484 -0.00077 -0.01635 0.04681 -0.00030 15 1PY -0.00489 -0.01332 -0.01925 0.01565 -0.00445 16 1PZ 0.00244 0.03999 0.01971 -0.32004 -0.00419 17 5 C 1S 0.00149 -0.00940 0.00569 -0.00060 -0.02269 18 1PX 0.00345 0.01244 -0.02362 0.00116 0.00554 19 1PY -0.01099 0.00704 0.01735 0.00295 -0.01583 20 1PZ -0.00055 0.00427 -0.00045 -0.01284 -0.00143 21 6 C 1S 0.28957 0.06765 -0.48667 -0.02451 0.00143 22 1PX -0.05157 0.09886 0.09743 -0.06164 -0.00840 23 1PY 0.48810 0.09116 -0.63086 -0.07763 -0.00638 24 1PZ 0.02738 -0.06212 -0.07756 0.64389 0.00097 25 7 H 1S -0.00476 -0.00622 -0.00400 -0.00332 0.02432 26 8 H 1S 0.57123 -0.72897 0.31739 -0.06650 -0.01889 27 9 H 1S -0.01689 -0.01609 -0.00936 -0.00401 0.57005 28 10 C 1S 0.02551 0.03259 0.02122 0.01037 -0.02418 29 1PX -0.03085 -0.03715 -0.02827 0.00189 0.01782 30 1PY -0.01887 -0.02609 -0.01690 -0.00666 -0.00182 31 1PZ -0.00740 -0.00777 -0.00509 -0.01727 0.01501 32 11 C 1S 0.00447 0.00235 0.00137 0.00144 0.01990 33 1PX -0.00736 -0.00145 0.00172 -0.00126 -0.03542 34 1PY 0.00572 0.00306 -0.00084 0.00015 0.01720 35 1PZ -0.00190 -0.00570 -0.00353 0.03354 -0.00254 36 12 H 1S 0.04391 0.00969 -0.06285 -0.00390 0.00955 37 13 H 1S -0.01884 -0.00504 0.02089 0.00007 0.04409 38 14 H 1S -0.00058 0.00103 -0.00033 -0.01541 -0.00518 39 15 O 1S -0.00043 -0.00029 0.00076 -0.00771 0.00782 40 1PX 0.00904 0.01173 0.00799 0.00285 -0.02744 41 1PY 0.00434 0.00469 0.00336 0.00274 -0.00282 42 1PZ -0.00242 -0.00461 -0.00160 -0.00040 0.01993 43 16 H 1S 0.00249 0.00340 0.00040 0.00022 -0.01300 44 17 H 1S -0.00118 -0.00689 -0.00288 0.04619 0.00251 45 18 S 1S -0.00047 -0.00053 -0.00003 -0.00060 0.00535 46 1PX 0.00166 -0.00085 -0.00121 0.02571 -0.00426 47 1PY 0.00222 0.00035 -0.00111 0.02095 -0.00562 48 1PZ 0.00015 0.00475 0.00386 -0.02810 -0.00337 49 1D 0 0.00000 -0.00137 -0.00109 0.00870 0.00157 50 1D+1 -0.00065 -0.00141 -0.00102 0.00125 0.00042 51 1D-1 -0.00019 -0.00068 -0.00029 -0.00048 0.00309 52 1D+2 -0.00055 -0.00106 -0.00086 -0.00283 0.00411 53 1D-2 0.00065 0.00189 0.00158 -0.00598 -0.00077 54 19 O 1S -0.00018 -0.00048 -0.00040 -0.00010 0.00073 55 1PX -0.00026 0.00203 0.00190 -0.01240 -0.00085 56 1PY -0.00195 -0.00106 0.00008 -0.00948 0.00349 57 1PZ 0.00053 -0.00030 -0.00027 0.00929 0.00001 6 7 8 9 10 6 1PX 0.96976 7 1PY -0.00607 1.06338 8 1PZ -0.00664 0.00486 0.98584 9 3 C 1S 0.45876 -0.20103 0.04889 1.10262 10 1PX -0.50139 0.27234 -0.11842 0.01784 0.97785 11 1PY 0.28085 -0.01106 0.00078 0.01285 -0.00072 12 1PZ -0.12780 -0.00139 0.63923 0.01253 -0.00233 13 4 C 1S -0.01455 0.01561 0.00059 0.30291 0.06853 14 1PX -0.00108 0.01631 0.00066 -0.04970 0.10954 15 1PY -0.01526 0.01400 -0.00071 0.48529 0.10168 16 1PZ -0.00647 0.00252 0.00611 0.02926 -0.05498 17 5 C 1S 0.00148 0.01613 0.00183 -0.00735 0.00008 18 1PX -0.02547 -0.00754 0.03993 -0.01178 0.00271 19 1PY -0.00454 0.00754 0.02280 -0.01859 -0.01786 20 1PZ 0.03372 0.01862 -0.32285 -0.00220 -0.00116 21 6 C 1S -0.00058 0.01073 0.00083 -0.02408 0.01440 22 1PX 0.00736 -0.00938 -0.00142 -0.01028 -0.00616 23 1PY 0.02022 0.01789 0.00182 -0.01082 0.01455 24 1PZ 0.00459 0.00003 0.01113 -0.00544 0.03711 25 7 H 1S 0.03569 -0.00761 -0.05497 -0.01621 -0.02297 26 8 H 1S 0.01147 0.01450 0.00090 0.04637 -0.05607 27 9 H 1S -0.09501 0.79207 0.03330 -0.01492 0.02636 28 10 C 1S -0.02045 -0.00969 -0.01743 0.24838 0.35246 29 1PX 0.01423 -0.00602 -0.01959 -0.38345 -0.39365 30 1PY 0.01876 -0.00863 0.02243 -0.29494 -0.37106 31 1PZ 0.01659 -0.00053 -0.00829 -0.06116 -0.08480 32 11 C 1S 0.02876 -0.01475 -0.00226 -0.01127 -0.00322 33 1PX -0.05024 0.02424 -0.00860 0.02076 0.01468 34 1PY 0.02310 -0.00966 -0.00187 -0.02027 0.00944 35 1PZ -0.00372 0.00296 -0.00467 -0.00453 0.00187 36 12 H 1S 0.00135 -0.00492 -0.00090 0.04459 0.00908 37 13 H 1S -0.04875 -0.03959 -0.00705 0.00695 -0.00606 38 14 H 1S -0.00741 0.00370 0.00111 0.03847 0.00572 39 15 O 1S 0.00896 -0.00204 0.01404 0.01069 0.00652 40 1PX -0.02510 0.01500 -0.05512 0.06264 0.05691 41 1PY -0.00186 0.00224 -0.00765 0.04150 0.03826 42 1PZ 0.02111 -0.00665 0.03812 0.01218 0.00387 43 16 H 1S -0.01394 0.00985 0.02227 -0.01139 -0.02040 44 17 H 1S 0.00360 -0.00130 -0.00211 0.00173 0.00577 45 18 S 1S 0.00581 -0.00379 0.01008 -0.00263 0.00224 46 1PX -0.00713 0.00519 -0.00238 0.02477 0.02442 47 1PY -0.00532 -0.00109 -0.00787 -0.00053 0.01048 48 1PZ -0.00301 -0.00045 -0.00522 -0.00811 -0.00642 49 1D 0 0.00127 0.00018 0.00193 0.00362 0.00347 50 1D+1 0.00138 -0.00041 -0.00102 -0.00590 -0.00992 51 1D-1 0.00331 -0.00079 0.00568 0.00331 0.00102 52 1D+2 0.00524 -0.00238 0.00333 -0.01139 -0.01222 53 1D-2 -0.00137 0.00084 -0.00160 0.00829 0.00895 54 19 O 1S 0.00121 -0.00049 0.00011 -0.00279 -0.00362 55 1PX -0.00126 -0.00066 0.00122 -0.00270 -0.00046 56 1PY 0.00227 -0.00009 0.00980 -0.00144 -0.00611 57 1PZ -0.00109 0.00066 0.00357 0.00885 0.01162 11 12 13 14 15 11 1PY 0.98107 12 1PZ 0.00171 1.03888 13 4 C 1S -0.48698 -0.02099 1.07995 14 1PX 0.08108 -0.07296 -0.00871 0.91869 15 1PY -0.61694 -0.05853 0.00324 0.01759 0.94566 16 1PZ -0.06002 0.63815 -0.00256 -0.00610 0.00265 17 5 C 1S 0.01130 0.00087 0.29825 -0.37901 -0.28555 18 1PX 0.02123 0.00087 0.39968 -0.34532 -0.35225 19 1PY 0.02042 -0.00204 0.29695 -0.33767 -0.15439 20 1PZ 0.00260 0.00929 0.07009 -0.16129 -0.09496 21 6 C 1S 0.00809 0.00227 -0.00343 -0.00059 0.00209 22 1PX 0.01219 0.03962 -0.01933 0.00413 0.02315 23 1PY -0.01257 0.02552 -0.00160 -0.00624 0.00590 24 1PZ 0.01602 -0.32109 -0.00334 -0.00116 0.00272 25 7 H 1S -0.02177 0.02147 0.00091 0.00594 0.00802 26 8 H 1S 0.02593 -0.00597 0.00705 -0.00751 0.00288 27 9 H 1S -0.00228 0.00330 0.04582 -0.00422 0.06072 28 10 C 1S 0.25372 0.03397 -0.00740 0.00137 -0.00962 29 1PX -0.36970 -0.09330 0.01837 0.00898 0.03390 30 1PY -0.18671 -0.04510 0.01456 -0.02084 0.01983 31 1PZ -0.05191 0.14239 -0.00998 -0.00422 -0.00753 32 11 C 1S 0.02113 -0.00092 0.25087 0.40331 -0.16866 33 1PX -0.03068 0.00200 -0.44276 -0.53409 0.29109 34 1PY 0.03369 0.00609 0.20472 0.29850 -0.03356 35 1PZ -0.00416 -0.05108 -0.07368 -0.12023 0.03715 36 12 H 1S -0.06072 -0.00110 -0.01282 0.02420 0.00384 37 13 H 1S -0.00279 -0.00096 0.04725 -0.04727 -0.03818 38 14 H 1S -0.05036 0.02063 0.00538 0.00579 -0.01423 39 15 O 1S 0.01709 0.02986 -0.01118 -0.01073 -0.00549 40 1PX 0.04983 0.02372 0.01514 0.01528 0.01086 41 1PY 0.03883 0.01624 0.02099 0.02310 -0.01071 42 1PZ 0.01344 0.01003 -0.01426 -0.00819 -0.01894 43 16 H 1S -0.00471 -0.01449 0.03618 -0.00973 0.04933 44 17 H 1S -0.00437 -0.07099 0.00953 0.00822 -0.00696 45 18 S 1S 0.00448 -0.00165 0.00127 -0.00253 -0.01050 46 1PX 0.00712 -0.02825 -0.01447 -0.02327 -0.00737 47 1PY -0.00702 -0.04800 0.01574 0.02587 0.00589 48 1PZ 0.01496 0.04480 -0.01279 -0.02542 0.01094 49 1D 0 -0.00096 -0.01111 0.00286 0.00308 -0.00473 50 1D+1 -0.01155 -0.00561 0.00878 0.01068 -0.00223 51 1D-1 0.00283 0.00360 0.00373 0.00657 -0.00805 52 1D+2 -0.00275 0.00402 0.01386 0.02832 -0.00589 53 1D-2 0.01167 0.01439 -0.00656 -0.00507 0.00169 54 19 O 1S -0.00411 -0.00200 0.00764 0.01234 -0.00122 55 1PX 0.00891 0.01836 -0.01784 -0.02542 0.01107 56 1PY -0.00154 0.01651 -0.02142 -0.02550 0.00480 57 1PZ 0.00580 -0.01122 -0.01057 -0.01695 -0.00371 16 17 18 19 20 16 1PZ 0.96000 17 5 C 1S -0.07213 1.10880 18 1PX -0.15712 0.00868 0.98439 19 1PY -0.10021 -0.06699 -0.01266 1.07204 20 1PZ 0.62178 -0.00489 -0.00858 0.00105 1.04235 21 6 C 1S 0.00064 0.29248 -0.44340 0.20621 -0.04323 22 1PX 0.00355 0.45570 -0.50774 0.27763 -0.13146 23 1PY -0.00025 -0.18889 0.27880 -0.01466 -0.01283 24 1PZ 0.00129 0.04316 -0.13008 -0.01290 0.65764 25 7 H 1S -0.05724 0.00019 -0.00014 0.00017 -0.00235 26 8 H 1S -0.00138 0.04390 -0.05677 0.02748 -0.00586 27 9 H 1S 0.00190 0.00877 -0.00107 0.00412 0.00071 28 10 C 1S -0.01640 0.01963 0.02397 0.02044 0.00202 29 1PX -0.01718 -0.03244 -0.03936 -0.03206 -0.01483 30 1PY 0.01955 -0.02315 -0.02728 -0.02009 -0.00241 31 1PZ -0.01285 0.00049 0.00077 0.00078 -0.00229 32 11 C 1S 0.03273 -0.01984 -0.01920 0.00746 -0.00346 33 1PX -0.11506 0.02906 0.02818 0.02102 0.00425 34 1PY 0.01497 0.01416 -0.00934 -0.00558 -0.00339 35 1PZ 0.15548 0.01003 0.01503 0.00286 -0.04554 36 12 H 1S 0.00382 0.56936 0.09244 -0.79194 -0.04075 37 13 H 1S -0.00993 -0.01937 0.01709 -0.01147 0.00215 38 14 H 1S -0.01472 -0.01498 -0.01446 -0.01769 0.01953 39 15 O 1S 0.00990 0.00473 0.00584 0.00498 0.00558 40 1PX -0.05034 0.00093 0.00209 0.00062 -0.00308 41 1PY 0.00361 0.00329 0.00314 -0.00003 -0.00336 42 1PZ 0.03803 0.00117 0.00246 0.00400 -0.00121 43 16 H 1S 0.02634 -0.00674 -0.00840 -0.00743 0.00099 44 17 H 1S 0.04863 0.01363 0.02282 0.01618 -0.06563 45 18 S 1S 0.02859 0.00857 0.00989 0.00425 0.00801 46 1PX 0.01720 -0.02097 -0.01540 -0.00936 -0.04047 47 1PY -0.01031 -0.01399 -0.01583 -0.01050 -0.02603 48 1PZ -0.01223 0.02616 0.02622 0.01336 0.04019 49 1D 0 0.00900 -0.00497 -0.00417 -0.00304 -0.01321 50 1D+1 -0.00346 -0.00727 -0.00771 -0.00380 -0.00358 51 1D-1 0.01048 -0.00224 -0.00215 -0.00075 -0.00122 52 1D+2 -0.00396 0.00063 -0.00282 -0.00128 0.00236 53 1D-2 -0.00810 0.00670 0.00597 0.00443 0.01014 54 19 O 1S -0.00449 -0.00201 -0.00316 -0.00131 -0.00013 55 1PX 0.00081 0.01600 0.01603 0.00862 0.02018 56 1PY 0.00361 0.00666 0.00727 0.00584 0.01192 57 1PZ 0.01683 -0.00380 -0.00152 -0.00163 -0.00990 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX -0.05808 1.02440 23 1PY -0.03925 0.04416 1.00303 24 1PZ -0.01037 0.00868 0.00729 0.97848 25 7 H 1S -0.00177 -0.00561 -0.00375 0.03786 0.86160 26 8 H 1S -0.01827 -0.00148 -0.01912 -0.00095 0.00478 27 9 H 1S 0.04413 -0.00559 0.06314 0.00527 0.00440 28 10 C 1S 0.00427 0.00111 -0.00126 0.01000 0.53389 29 1PX -0.00636 -0.00314 -0.00204 0.01353 0.33172 30 1PY -0.00717 -0.00138 -0.00101 -0.01455 -0.06263 31 1PZ -0.00159 -0.00261 -0.00040 0.00860 0.74783 32 11 C 1S 0.02449 0.03500 -0.01317 0.00919 0.00413 33 1PX -0.03512 -0.05008 0.02029 0.00711 0.00261 34 1PY 0.01020 0.01732 -0.00588 0.00811 0.01034 35 1PZ -0.00815 -0.00950 0.00546 -0.01918 0.00602 36 12 H 1S -0.01543 -0.01521 0.00312 -0.00057 0.00074 37 13 H 1S 0.57074 -0.63301 -0.47438 -0.11200 -0.00014 38 14 H 1S 0.00453 0.00653 -0.00078 0.00153 -0.00161 39 15 O 1S -0.00055 -0.00032 0.00076 -0.00740 0.02425 40 1PX 0.00251 -0.00278 -0.00151 0.03455 -0.03259 41 1PY 0.00202 0.00133 -0.00058 0.00494 -0.00188 42 1PZ 0.00044 0.00398 0.00115 -0.02515 -0.08059 43 16 H 1S -0.00139 0.00033 0.00229 -0.01642 0.00381 44 17 H 1S -0.00047 0.00012 0.00042 -0.00554 0.01778 45 18 S 1S -0.00093 -0.00071 0.00070 -0.01188 -0.00660 46 1PX 0.00313 0.00429 -0.00060 -0.00183 -0.00527 47 1PY 0.00263 0.00464 -0.00182 0.00759 -0.00950 48 1PZ -0.00556 -0.01067 0.00214 0.00507 -0.02619 49 1D 0 0.00110 0.00214 -0.00030 -0.00267 0.01234 50 1D+1 0.00134 0.00234 -0.00106 0.00165 0.01457 51 1D-1 0.00097 0.00193 -0.00016 -0.00498 -0.00681 52 1D+2 0.00096 0.00242 -0.00068 0.00050 0.01211 53 1D-2 -0.00076 -0.00178 0.00053 0.00246 0.00067 54 19 O 1S 0.00075 0.00147 -0.00050 0.00104 0.00794 55 1PX -0.00403 -0.00661 0.00210 -0.00162 -0.02497 56 1PY -0.00226 -0.00296 0.00173 -0.00662 0.01253 57 1PZ 0.00030 0.00064 0.00044 -0.00671 -0.00563 26 27 28 29 30 26 8 H 1S 0.84914 27 9 H 1S -0.01304 0.85109 28 10 C 1S -0.00833 -0.01442 1.09790 29 1PX 0.00925 0.01261 -0.03999 0.88612 30 1PY 0.00781 0.01333 0.06972 0.00390 1.04868 31 1PZ 0.00359 0.00345 0.08560 0.13535 -0.09012 32 11 C 1S 0.00549 -0.00846 -0.02815 -0.01598 0.01967 33 1PX -0.00943 0.01266 -0.01519 -0.05254 0.00656 34 1PY 0.00273 -0.00844 -0.02483 -0.01247 0.00930 35 1PZ -0.00116 0.00241 0.01843 0.02461 -0.02077 36 12 H 1S -0.01220 0.00970 -0.00696 0.01153 0.00860 37 13 H 1S -0.01261 -0.01329 0.00578 -0.00862 -0.00464 38 14 H 1S 0.00009 0.00677 0.00676 -0.00392 0.00134 39 15 O 1S 0.00119 0.00016 0.07886 0.20726 -0.09936 40 1PX -0.00623 -0.00488 -0.27532 -0.29182 0.21765 41 1PY -0.00138 -0.00385 0.07630 0.14592 0.06612 42 1PZ 0.00376 0.00145 0.25449 0.45254 -0.20546 43 16 H 1S -0.00246 0.02138 0.52440 -0.15914 0.77556 44 17 H 1S 0.00089 0.00070 0.00634 0.00889 -0.01050 45 18 S 1S 0.00087 -0.00088 0.05014 0.07577 -0.02435 46 1PX -0.00125 0.00172 -0.01107 0.01217 -0.01424 47 1PY -0.00096 -0.00044 0.02409 -0.04474 0.05320 48 1PZ -0.00143 -0.00258 -0.02339 -0.04500 0.02073 49 1D 0 0.00033 0.00049 0.00761 0.02337 -0.01561 50 1D+1 0.00069 0.00078 -0.00644 -0.01738 0.01168 51 1D-1 0.00071 0.00004 0.01526 0.04274 -0.02753 52 1D+2 0.00111 -0.00061 0.00338 0.01193 -0.00837 53 1D-2 -0.00055 -0.00103 -0.00810 0.00343 -0.00373 54 19 O 1S 0.00040 0.00017 -0.00185 -0.00537 0.00166 55 1PX -0.00073 -0.00118 0.01402 0.01027 0.00333 56 1PY 0.00061 0.00096 0.00850 0.04572 -0.03654 57 1PZ -0.00034 0.00017 0.00881 0.02900 -0.01095 31 32 33 34 35 31 1PZ 0.98803 32 11 C 1S 0.02235 1.13563 33 1PX 0.03543 0.06568 1.09589 34 1PY 0.02722 0.00958 0.04426 1.17209 35 1PZ -0.03418 -0.00947 -0.00409 0.02105 1.20833 36 12 H 1S -0.00025 -0.01358 0.01483 -0.00923 0.00420 37 13 H 1S -0.00054 -0.00763 0.01332 -0.00454 0.00298 38 14 H 1S 0.00306 0.50759 0.02821 -0.76884 -0.30862 39 15 O 1S -0.18940 0.01855 0.03205 0.00344 -0.02328 40 1PX 0.40092 0.02213 0.02376 0.00249 -0.01679 41 1PY -0.11950 0.03384 0.05003 0.07153 -0.02698 42 1PZ -0.30512 -0.01649 -0.02390 -0.03040 -0.00603 43 16 H 1S -0.22956 0.00662 -0.00100 -0.00245 -0.00201 44 17 H 1S -0.00424 0.50178 0.17473 -0.02260 0.80540 45 18 S 1S -0.07924 0.07637 0.14097 0.11717 -0.07851 46 1PX -0.00275 -0.28277 -0.31836 -0.31633 0.27570 47 1PY 0.01302 -0.17591 -0.25011 -0.09265 0.17761 48 1PZ 0.02331 0.22588 0.33498 0.26433 -0.12748 49 1D 0 -0.01347 -0.05927 -0.07512 -0.05002 0.08063 50 1D+1 0.01773 -0.04619 -0.07670 -0.06919 -0.00328 51 1D-1 -0.03334 -0.02591 -0.04454 -0.02110 0.00259 52 1D+2 -0.00698 0.03963 0.02500 0.08140 -0.04429 53 1D-2 -0.00066 0.07590 0.10207 0.06483 -0.08083 54 19 O 1S 0.00574 0.00162 -0.00899 0.00090 -0.02189 55 1PX -0.01212 0.11023 0.14955 0.12771 -0.05645 56 1PY -0.04031 0.06190 0.06280 0.02632 -0.05159 57 1PZ -0.02531 -0.07491 -0.07065 -0.06825 0.06582 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S -0.01344 0.85412 38 14 H 1S 0.02113 -0.00364 0.81136 39 15 O 1S -0.00136 0.00115 0.01499 1.86898 40 1PX 0.00027 0.00095 0.00924 0.09426 1.59205 41 1PY -0.00078 0.00031 -0.04606 0.10901 0.19960 42 1PZ -0.00323 -0.00006 0.02318 -0.18411 0.24424 43 16 H 1S 0.00748 -0.00032 0.00793 -0.01201 -0.00032 44 17 H 1S 0.00245 0.00220 0.05017 -0.00334 -0.00116 45 18 S 1S 0.00000 0.00156 -0.00982 0.00005 0.10888 46 1PX -0.00309 -0.00338 0.00136 -0.09599 0.11333 47 1PY 0.00077 -0.00344 -0.05312 0.24757 0.26568 48 1PZ 0.00339 0.00628 -0.02241 0.01159 0.05537 49 1D 0 -0.00061 -0.00129 -0.01537 -0.03655 -0.05052 50 1D+1 -0.00053 -0.00156 0.02609 0.02240 -0.07730 51 1D-1 -0.00116 -0.00054 0.00075 -0.04557 -0.00359 52 1D+2 -0.00006 -0.00096 -0.02513 -0.02408 -0.14663 53 1D-2 -0.00004 0.00133 0.01077 -0.03632 0.02767 54 19 O 1S -0.00014 -0.00074 0.00815 0.01654 -0.04123 55 1PX 0.00213 0.00400 -0.03023 0.00440 0.07764 56 1PY 0.00027 0.00190 0.02981 -0.10877 -0.08421 57 1PZ -0.00102 -0.00044 -0.00655 -0.03913 0.07754 41 42 43 44 45 41 1PY 1.50871 42 1PZ 0.01461 1.58904 43 16 H 1S -0.00192 -0.00309 0.84542 44 17 H 1S -0.00168 -0.02342 -0.00154 0.79084 45 18 S 1S -0.14290 0.02442 0.01590 0.02607 1.83800 46 1PX 0.35705 -0.00393 -0.04321 0.02443 0.03648 47 1PY -0.57240 0.15450 0.09175 0.00619 -0.09396 48 1PZ -0.07951 0.24822 0.02630 0.02624 -0.32988 49 1D 0 0.13896 -0.06749 -0.01945 0.02403 0.06601 50 1D+1 -0.06954 -0.09106 0.00642 -0.03360 -0.04725 51 1D-1 0.07568 0.07732 -0.01631 -0.01472 0.03780 52 1D+2 0.04097 -0.07270 -0.00876 -0.01589 -0.04200 53 1D-2 0.24473 -0.03880 -0.02120 -0.01043 0.02111 54 19 O 1S -0.03420 -0.04181 0.00221 -0.00887 0.08123 55 1PX -0.07711 0.12413 0.01449 0.02929 -0.23668 56 1PY 0.19461 -0.10121 -0.03628 -0.00576 0.03810 57 1PZ 0.08548 0.01773 -0.00869 0.02538 -0.09094 46 47 48 49 50 46 1PX 0.77484 47 1PY 0.01813 0.76271 48 1PZ -0.11616 0.05071 1.04890 49 1D 0 0.04454 -0.03625 -0.03769 0.08567 50 1D+1 0.11659 0.04587 0.11987 0.01051 0.07035 51 1D-1 0.03022 0.04749 -0.04784 0.01968 -0.01269 52 1D+2 0.05315 -0.04934 0.08567 -0.02472 0.02613 53 1D-2 -0.02362 -0.04473 0.02237 0.01154 -0.03015 54 19 O 1S 0.25964 0.00327 0.24147 0.00816 0.06314 55 1PX -0.16254 -0.05827 -0.63125 -0.22967 -0.20418 56 1PY -0.03245 0.52760 0.01017 0.04127 -0.03638 57 1PZ -0.55053 -0.02635 -0.23584 0.22421 -0.13653 51 52 53 54 55 51 1D-1 0.03364 52 1D+2 -0.00405 0.06081 53 1D-2 0.03491 0.02426 0.10477 54 19 O 1S -0.00422 0.03435 -0.00565 1.88507 55 1PX -0.00001 0.01571 0.03667 0.19939 1.49438 56 1PY 0.18392 0.06630 0.31423 -0.00169 0.03489 57 1PZ 0.04366 -0.23062 0.00567 0.18231 -0.21689 56 57 56 1PY 1.70009 57 1PZ -0.00018 1.62406 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10529 2 1PX 0.00000 1.05163 3 1PY 0.00000 0.00000 0.99162 4 1PZ 0.00000 0.00000 0.00000 1.01818 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10612 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96976 7 1PY 0.00000 1.06338 8 1PZ 0.00000 0.00000 0.98584 9 3 C 1S 0.00000 0.00000 0.00000 1.10262 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97785 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98107 12 1PZ 0.00000 1.03888 13 4 C 1S 0.00000 0.00000 1.07995 14 1PX 0.00000 0.00000 0.00000 0.91869 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94566 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96000 17 5 C 1S 0.00000 1.10880 18 1PX 0.00000 0.00000 0.98439 19 1PY 0.00000 0.00000 0.00000 1.07204 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04235 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX 0.00000 1.02440 23 1PY 0.00000 0.00000 1.00303 24 1PZ 0.00000 0.00000 0.00000 0.97848 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86160 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84914 27 9 H 1S 0.00000 0.85109 28 10 C 1S 0.00000 0.00000 1.09790 29 1PX 0.00000 0.00000 0.00000 0.88612 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04868 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.98803 32 11 C 1S 0.00000 1.13563 33 1PX 0.00000 0.00000 1.09589 34 1PY 0.00000 0.00000 0.00000 1.17209 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.20833 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S 0.00000 0.85412 38 14 H 1S 0.00000 0.00000 0.81136 39 15 O 1S 0.00000 0.00000 0.00000 1.86898 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59205 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50871 42 1PZ 0.00000 1.58904 43 16 H 1S 0.00000 0.00000 0.84542 44 17 H 1S 0.00000 0.00000 0.00000 0.79084 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83800 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.77484 47 1PY 0.00000 0.76271 48 1PZ 0.00000 0.00000 1.04890 49 1D 0 0.00000 0.00000 0.00000 0.08567 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07035 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.03364 52 1D+2 0.00000 0.06081 53 1D-2 0.00000 0.00000 0.10477 54 19 O 1S 0.00000 0.00000 0.00000 1.88507 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49438 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70009 57 1PZ 0.00000 1.62406 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06338 8 1PZ 0.98584 9 3 C 1S 1.10262 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03888 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04235 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88612 30 1PY 1.04868 31 1PZ 0.98803 32 11 C 1S 1.13563 33 1PX 1.09589 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.81136 39 15 O 1S 1.86898 40 1PX 1.59205 41 1PY 1.50871 42 1PZ 1.58904 43 16 H 1S 0.84542 44 17 H 1S 0.79084 45 18 S 1S 1.83800 46 1PX 0.77484 47 1PY 0.76271 48 1PZ 1.04890 49 1D 0 0.08567 50 1D+1 0.07035 51 1D-1 0.03364 52 1D+2 0.06081 53 1D-2 0.10477 54 19 O 1S 1.88507 55 1PX 1.49438 56 1PY 1.70009 57 1PZ 1.62406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125095 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904299 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207581 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.861597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611936 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845418 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790840 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779663 19 O 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 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.703604 Mulliken charges: 1 1 C -0.166730 2 C -0.125095 3 C -0.100429 4 C 0.095701 5 C -0.207581 6 C -0.111162 7 H 0.138403 8 H 0.150859 9 H 0.148907 10 C -0.020735 11 C -0.611936 12 H 0.153590 13 H 0.145875 14 H 0.188640 15 O -0.558783 16 H 0.154582 17 H 0.209160 18 S 1.220337 19 O -0.703604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015871 2 C 0.023812 3 C -0.100429 4 C 0.095701 5 C -0.053991 6 C 0.034713 10 C 0.272250 11 C -0.214136 15 O -0.558783 18 S 1.220337 19 O -0.703604 APT charges: 1 1 C -0.263743 2 C -0.105664 3 C -0.146024 4 C 0.210337 5 C -0.271634 6 C -0.104363 7 H 0.108390 8 H 0.194148 9 H 0.173439 10 C 0.101603 11 C -0.820999 12 H 0.180919 13 H 0.181974 14 H 0.214074 15 O -0.760384 16 H 0.129598 17 H 0.207811 18 S 1.587656 19 O -0.817164 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067776 3 C -0.146024 4 C 0.210337 5 C -0.090715 6 C 0.077611 10 C 0.339591 11 C -0.399113 15 O -0.760384 18 S 1.587656 19 O -0.817164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9706 Y= -0.9227 Z= -0.8322 Tot= 4.1605 N-N= 3.411041496845D+02 E-N=-6.104256374285D+02 KE=-3.436861116154D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160754 -0.937723 2 O -1.111266 -1.081552 3 O -1.070994 -0.934235 4 O -1.003815 -0.991756 5 O -0.982882 -0.937120 6 O -0.916735 -0.877252 7 O -0.870014 -0.845272 8 O -0.806932 -0.725398 9 O -0.787874 -0.763322 10 O -0.716412 -0.688461 11 O -0.653322 -0.584978 12 O -0.620937 -0.557328 13 O -0.609321 -0.553359 14 O -0.586247 -0.580618 15 O -0.563402 -0.506711 16 O -0.544222 -0.498988 17 O -0.535613 -0.487243 18 O -0.528069 -0.496009 19 O -0.518420 -0.443265 20 O -0.494423 -0.437684 21 O -0.475204 -0.434419 22 O -0.468362 -0.425733 23 O -0.454665 -0.354929 24 O -0.449177 -0.417583 25 O -0.406904 -0.288808 26 O -0.399293 -0.284458 27 O -0.365655 -0.389263 28 O -0.358154 -0.384332 29 O -0.326924 -0.276505 30 V -0.004160 -0.254678 31 V -0.001277 -0.276126 32 V 0.010793 -0.144379 33 V 0.030062 -0.154857 34 V 0.044746 -0.118416 35 V 0.083892 -0.235319 36 V 0.111881 -0.148621 37 V 0.123874 -0.198440 38 V 0.133838 -0.196899 39 V 0.157423 -0.230071 40 V 0.164695 -0.216538 41 V 0.169262 -0.171500 42 V 0.174062 -0.205555 43 V 0.176350 -0.223975 44 V 0.182995 -0.226121 45 V 0.190648 -0.240615 46 V 0.195711 -0.245616 47 V 0.199529 -0.257203 48 V 0.204696 -0.250301 49 V 0.207679 -0.124621 50 V 0.209733 -0.209499 51 V 0.213650 -0.151595 52 V 0.215528 -0.228919 53 V 0.218252 -0.228649 54 V 0.221878 -0.191958 55 V 0.229595 -0.122929 56 V 0.233613 -0.106231 57 V 0.265482 -0.030365 Total kinetic energy from orbitals=-3.436861116154D+01 Exact polarizability: 142.005 -3.482 102.851 8.208 -0.302 38.576 Approx polarizability: 106.380 -5.824 95.489 10.288 -0.278 30.856 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 --- -2.7556 -1.6643 -1.2955 0.0479 0.2394 0.6413 Low frequencies --- 46.1213 115.6708 147.0975 Diagonal vibrational polarizability: 36.8181241 35.3970156 54.1927931 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 -- 46.1212 115.6708 147.0975 Red. masses -- 5.4255 4.9200 3.6144 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5069 3.4649 5.3465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 8 1 -0.02 0.04 0.32 0.04 0.04 0.06 -0.11 -0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 10 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 -0.07 0.10 -0.16 11 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 0.10 0.03 -0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 14 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 15 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 0.08 0.01 0.04 16 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.39 17 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 18 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 19 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 4 5 6 A A A Frequencies -- 236.6961 270.8252 296.5718 Red. masses -- 3.8978 4.8876 5.1585 Frc consts -- 0.1287 0.2112 0.2673 IR Inten -- 13.4595 3.1998 19.9438 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 7 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 8 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 9 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 10 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 11 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 14 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 15 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 16 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 17 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 18 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 19 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.1171 351.3900 431.1451 Red. masses -- 3.8771 4.5250 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5935 13.1065 39.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 3 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 4 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 5 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 6 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 7 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 8 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 9 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 11 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 12 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 13 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 14 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 1 0.13 0.10 -0.02 0.23 -0.01 0.12 -0.20 -0.08 -0.41 17 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 18 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 19 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6423 468.6246 558.3013 Red. masses -- 3.0386 3.5959 4.0348 Frc consts -- 0.3555 0.4653 0.7410 IR Inten -- 9.9230 0.2456 5.8662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 17 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 18 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4775 643.4476 692.2094 Red. masses -- 5.4968 7.7066 4.5215 Frc consts -- 1.0838 1.8799 1.2765 IR Inten -- 5.6328 72.2090 23.6759 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 7 1 -0.15 -0.26 -0.07 0.01 0.09 0.00 0.21 0.08 -0.10 8 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 11 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 12 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 14 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 15 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 1 -0.09 -0.17 -0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 17 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 18 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 19 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8920 798.3952 831.0021 Red. masses -- 4.8011 1.2224 5.2348 Frc consts -- 1.5611 0.4591 2.1299 IR Inten -- 26.7453 50.0128 8.1658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 8 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 11 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 17 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 18 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7738 881.3051 902.3444 Red. masses -- 1.7942 2.9479 1.4703 Frc consts -- 0.7869 1.3490 0.7054 IR Inten -- 82.8091 5.0089 11.7247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 8 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 11 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 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 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 17 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 18 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1249 971.5973 984.8485 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7961 6.7478 0.6985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 11 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.04 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 13 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 14 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 15 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 16 1 0.20 0.16 0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 17 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 18 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.2105 1067.9856 1084.6526 Red. masses -- 1.8472 6.4493 2.4141 Frc consts -- 1.1958 4.3340 1.6733 IR Inten -- 79.6282 150.6487 78.5771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 2 6 0.06 0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 3 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 4 6 -0.05 -0.08 0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 5 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 6 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 7 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 8 1 0.03 0.05 0.00 -0.11 -0.20 -0.03 0.03 0.11 0.02 9 1 -0.15 -0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 10 6 0.06 -0.04 -0.02 -0.03 0.07 0.01 0.16 -0.10 -0.14 11 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 0.03 0.01 0.03 12 1 -0.09 0.02 0.08 0.21 0.00 0.04 -0.11 -0.05 -0.07 13 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 14 1 0.60 0.03 -0.04 -0.21 -0.03 0.10 -0.52 -0.04 0.06 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 16 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 17 1 -0.65 0.06 0.12 0.10 0.11 -0.03 0.59 -0.06 -0.11 18 16 0.05 -0.01 0.03 0.15 0.00 0.15 0.03 0.00 0.03 19 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.0641 1131.3684 1150.4649 Red. masses -- 2.5031 1.3013 1.4232 Frc consts -- 1.7977 0.9814 1.1098 IR Inten -- 7.1049 20.5999 8.3789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 0.08 0.03 0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 -0.02 0.11 0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 0.09 0.10 0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 8 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 10 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 11 6 -0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 14 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 16 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 17 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 18 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8458 1199.9672 1236.7885 Red. masses -- 1.4209 1.1320 1.2295 Frc consts -- 1.1204 0.9604 1.1081 IR Inten -- 9.1042 54.9149 25.8754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 8 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 10 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 11 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 12 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 13 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 14 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 17 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 18 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9309 1265.1381 1268.5985 Red. masses -- 1.2916 1.2164 1.1285 Frc consts -- 1.1813 1.1471 1.0701 IR Inten -- 29.8169 18.3511 26.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 8 1 0.00 0.01 0.00 0.12 0.20 0.02 0.07 0.12 0.02 9 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 10 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 12 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 14 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 17 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 18 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8709 1294.1222 1354.1350 Red. masses -- 1.8487 1.5701 4.1434 Frc consts -- 1.7647 1.5493 4.4765 IR Inten -- 24.4393 39.6289 5.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 0.05 0.16 0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.01 0.14 -0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 8 1 -0.05 -0.08 -0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 9 1 0.63 0.05 0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 11 6 0.09 -0.06 0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 12 1 -0.65 -0.12 -0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 14 1 0.07 0.00 -0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 15 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 1 -0.03 -0.03 0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 17 1 -0.05 0.14 0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.2117 1532.3732 1638.8400 Red. masses -- 4.9344 5.0444 10.4091 Frc consts -- 6.4562 6.9790 16.4717 IR Inten -- 14.7052 38.9001 3.9995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 10 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 14 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 17 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9744 2652.9829 2655.3880 Red. masses -- 10.9578 1.0842 1.0856 Frc consts -- 17.5763 4.4962 4.5102 IR Inten -- 16.7964 68.1746 87.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.02 0.12 0.01 0.30 0.28 0.01 0.68 8 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 -0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 11 6 0.03 -0.01 0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 12 1 -0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 0.04 -0.51 -0.15 -0.02 0.22 0.07 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 0.02 -0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 17 1 0.04 -0.02 -0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0226 2734.2709 2747.4407 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5176 89.7714 13.9339 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 17 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1149 2757.8005 2766.7697 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7372 213.3259 135.8326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 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 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 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 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 17 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.063582620.881713181.03318 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): 2.42552 0.68860 0.56734 Zero-point vibrational energy 356050.2 (Joules/Mol) 85.09805 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.42 211.64 340.55 389.66 (Kelvin) 426.70 490.79 505.57 620.32 641.18 674.25 803.27 832.30 925.78 995.93 1068.85 1148.71 1195.63 1241.34 1268.00 1298.27 1365.58 1397.91 1416.98 1508.14 1536.59 1560.57 1588.50 1627.78 1655.26 1664.44 1726.48 1779.46 1792.61 1820.25 1825.23 1831.38 1861.95 1948.30 2144.08 2204.74 2357.92 2373.94 3817.05 3820.51 3913.50 3934.00 3952.95 3959.67 3967.85 3980.76 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= 0.056645 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066978 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.990 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 1.371 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 0.643790D-46 -46.191256 -106.359296 Total V=0 0.153453D+17 16.185975 37.269585 Vib (Bot) 0.843473D-60 -60.073929 -138.325333 Vib (Bot) 1 0.448379D+01 0.651645 1.500469 Vib (Bot) 2 0.176846D+01 0.247595 0.570108 Vib (Bot) 3 0.137961D+01 0.139757 0.321802 Vib (Bot) 4 0.829647D+00 -0.081106 -0.186754 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642482D+00 -0.192139 -0.442416 Vib (Bot) 7 0.543959D+00 -0.264434 -0.608881 Vib (Bot) 8 0.524582D+00 -0.280187 -0.645153 Vib (Bot) 9 0.403769D+00 -0.393867 -0.906912 Vib (Bot) 10 0.386167D+00 -0.413225 -0.951486 Vib (Bot) 11 0.360351D+00 -0.443274 -1.020676 Vib (Bot) 12 0.278845D+00 -0.554637 -1.277099 Vib (Bot) 13 0.263821D+00 -0.578691 -1.332485 Vib (V=0) 0.201049D+03 2.303302 5.303548 Vib (V=0) 1 0.501158D+01 0.699975 1.611752 Vib (V=0) 2 0.233778D+01 0.368804 0.849203 Vib (V=0) 3 0.196742D+01 0.293897 0.676724 Vib (V=0) 4 0.146867D+01 0.166923 0.384355 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131412D+01 0.118633 0.273164 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088029 0.202694 Vib (V=0) 9 0.114267D+01 0.057922 0.133371 Vib (V=0) 10 0.113176D+01 0.053756 0.123777 Vib (V=0) 11 0.111632D+01 0.047790 0.110040 Vib (V=0) 12 0.107250D+01 0.030397 0.069991 Vib (V=0) 13 0.106533D+01 0.027485 0.063287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891578D+06 5.950159 13.700748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007437 0.000028795 0.000001975 2 6 -0.000032568 0.000010996 0.000004160 3 6 0.000023956 -0.000003939 0.000007509 4 6 0.000024910 -0.000000105 -0.000002919 5 6 -0.000030138 -0.000014096 0.000001950 6 6 0.000007235 -0.000028773 -0.000002207 7 1 0.000006428 0.000001371 0.000011081 8 1 -0.000003693 -0.000002993 -0.000002510 9 1 0.000002829 0.000004944 -0.000004616 10 6 -0.000006222 -0.000000467 -0.000023825 11 6 -0.000016884 -0.000009509 0.000008709 12 1 0.000004622 -0.000002908 -0.000005103 13 1 -0.000005343 0.000000938 0.000001704 14 1 0.000004127 -0.000002441 0.000003276 15 8 0.000012408 0.000005747 0.000010326 16 1 0.000002575 0.000002622 0.000000221 17 1 0.000007403 -0.000000575 -0.000003445 18 16 0.000022554 0.000009678 0.000010446 19 8 -0.000016763 0.000000716 -0.000016731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032568 RMS 0.000012164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036560 RMS 0.000007497 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 0.08370 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 0.24583 0.25087 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27384 Eigenvalues --- 0.27934 0.28123 0.33877 0.38442 0.40296 Eigenvalues --- 0.48156 0.49194 0.52699 0.53129 0.53612 Eigenvalues --- 0.68718 Angle between quadratic step and forces= 71.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013082 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00001 0.00000 -0.00006 -0.00006 2.63825 R2 2.64458 0.00003 0.00000 0.00011 0.00011 2.64469 R3 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64707 0.00004 0.00000 0.00012 0.00012 2.64719 R5 2.05884 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00002 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65579 0.00003 0.00000 0.00011 0.00011 2.65590 R9 2.80361 0.00001 0.00000 -0.00002 -0.00002 2.80359 R10 2.63730 0.00000 0.00000 -0.00006 -0.00006 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09194 0.00001 0.00000 0.00006 0.00006 2.09201 R14 2.70758 0.00000 0.00000 -0.00003 -0.00003 2.70755 R15 2.09524 0.00000 0.00000 0.00001 0.00001 2.09525 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R17 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R18 3.47975 0.00002 0.00000 0.00010 0.00010 3.47985 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76843 -0.00002 0.00000 -0.00006 -0.00006 2.76838 A1 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A2 2.09516 0.00000 0.00000 0.00007 0.00007 2.09523 A3 2.09535 0.00000 0.00000 -0.00007 -0.00007 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09135 0.00000 0.00000 0.00006 0.00006 2.09141 A6 2.09340 0.00000 0.00000 -0.00006 -0.00006 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10691 0.00000 0.00000 -0.00007 -0.00007 2.10684 A9 2.08050 0.00000 0.00000 0.00007 0.00007 2.08057 A10 2.08227 0.00000 0.00000 -0.00002 -0.00002 2.08226 A11 2.10390 0.00000 0.00000 0.00000 0.00000 2.10391 A12 2.09659 0.00001 0.00000 0.00001 0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09375 0.00000 0.00000 -0.00007 -0.00007 2.09368 A15 2.08981 0.00000 0.00000 0.00006 0.00006 2.08987 A16 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A17 2.09287 -0.00001 0.00000 -0.00007 -0.00007 2.09280 A18 2.09217 0.00000 0.00000 0.00006 0.00006 2.09224 A19 1.96481 0.00000 0.00000 -0.00005 -0.00005 1.96476 A20 1.90089 0.00001 0.00000 0.00016 0.00016 1.90105 A21 1.97786 0.00000 0.00000 0.00002 0.00002 1.97787 A22 1.91537 -0.00001 0.00000 -0.00007 -0.00007 1.91530 A23 1.90227 0.00000 0.00000 -0.00003 -0.00003 1.90223 A24 1.79469 0.00000 0.00000 -0.00003 -0.00003 1.79466 A25 1.96178 0.00000 0.00000 0.00007 0.00007 1.96184 A26 1.91809 0.00001 0.00000 0.00007 0.00007 1.91816 A27 1.98118 0.00000 0.00000 -0.00001 -0.00001 1.98117 A28 1.82834 0.00000 0.00000 -0.00004 -0.00004 1.82830 A29 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A30 1.89521 -0.00001 0.00000 -0.00010 -0.00010 1.89511 A31 2.08404 0.00000 0.00000 0.00009 0.00009 2.08414 A32 1.77640 0.00001 0.00000 0.00006 0.00006 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91206 0.00000 0.00000 -0.00002 -0.00002 1.91205 D1 -0.01324 0.00000 0.00000 -0.00004 -0.00004 -0.01328 D2 3.12623 0.00000 0.00000 -0.00014 -0.00014 3.12609 D3 3.13423 0.00000 0.00000 0.00001 0.00001 3.13424 D4 -0.00949 0.00000 0.00000 -0.00009 -0.00009 -0.00957 D5 0.01090 0.00000 0.00000 -0.00002 -0.00002 0.01087 D6 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D7 -3.13658 0.00000 0.00000 -0.00007 -0.00007 -3.13665 D8 0.00355 0.00000 0.00000 -0.00010 -0.00010 0.00345 D9 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D10 3.10240 0.00000 0.00000 0.00012 0.00012 3.10252 D11 -3.13901 0.00000 0.00000 0.00015 0.00015 -3.13886 D12 -0.03707 0.00000 0.00000 0.00022 0.00022 -0.03685 D13 0.01455 0.00000 0.00000 0.00001 0.00001 0.01456 D14 -3.09595 0.00000 0.00000 0.00008 0.00008 -3.09587 D15 -3.08799 0.00000 0.00000 -0.00006 -0.00006 -3.08805 D16 0.08470 0.00000 0.00000 0.00001 0.00001 0.08471 D17 1.89268 0.00000 0.00000 -0.00026 -0.00026 1.89243 D18 -2.26211 0.00000 0.00000 -0.00026 -0.00026 -2.26237 D19 -0.27618 0.00000 0.00000 -0.00019 -0.00019 -0.27637 D20 -1.28823 0.00000 0.00000 -0.00019 -0.00019 -1.28842 D21 0.84016 0.00000 0.00000 -0.00019 -0.00019 0.83997 D22 2.82609 0.00000 0.00000 -0.00012 -0.00012 2.82597 D23 -0.01693 0.00000 0.00000 -0.00007 -0.00007 -0.01700 D24 3.13349 0.00000 0.00000 -0.00017 -0.00017 3.13333 D25 3.09370 0.00000 0.00000 -0.00014 -0.00014 3.09356 D26 -0.03906 0.00000 0.00000 -0.00024 -0.00024 -0.03930 D27 -2.83632 0.00000 0.00000 0.00000 0.00000 -2.83632 D28 1.41804 0.00000 0.00000 -0.00004 -0.00004 1.41800 D29 -0.70803 0.00000 0.00000 0.00004 0.00004 -0.70799 D30 0.33662 0.00000 0.00000 0.00006 0.00006 0.33669 D31 -1.69220 0.00000 0.00000 0.00003 0.00003 -1.69218 D32 2.46491 0.00001 0.00000 0.00011 0.00011 2.46502 D33 0.00428 0.00000 0.00000 0.00008 0.00008 0.00436 D34 -3.13584 0.00000 0.00000 0.00010 0.00010 -3.13574 D35 3.13706 0.00000 0.00000 0.00017 0.00017 3.13724 D36 -0.00306 0.00000 0.00000 0.00020 0.00020 -0.00286 D37 -1.10414 0.00000 0.00000 0.00044 0.00044 -1.10369 D38 1.05396 0.00000 0.00000 0.00045 0.00045 1.05441 D39 3.07627 0.00000 0.00000 0.00037 0.00037 3.07664 D40 0.41573 0.00000 0.00000 0.00014 0.00014 0.41588 D41 2.39836 0.00000 0.00000 0.00014 0.00014 2.39850 D42 2.59332 0.00000 0.00000 0.00023 0.00023 2.59355 D43 -1.70724 0.00000 0.00000 0.00023 0.00023 -1.70701 D44 -1.72303 0.00000 0.00000 0.00013 0.00013 -1.72290 D45 0.25960 0.00000 0.00000 0.00013 0.00013 0.25973 D46 0.46605 0.00000 0.00000 -0.00038 -0.00038 0.46567 D47 -1.43296 0.00000 0.00000 -0.00040 -0.00040 -1.43336 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.621026D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1129 -DE/DX = 0.0 ! ! R18 R(11,18) 1.8414 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(18,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9006 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0437 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0548 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8257 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0404 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7171 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2041 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3054 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5447 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1258 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.963 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7373 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2147 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9126 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8727 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5751 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9132 -DE/DX = 0.0 ! ! A21 A(3,10,16) 113.3229 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7425 -DE/DX = 0.0 ! ! A23 A(7,10,16) 108.9918 -DE/DX = 0.0 ! ! A24 A(15,10,16) 102.8282 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4015 -DE/DX = 0.0 ! ! A26 A(4,11,17) 109.8983 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.5132 -DE/DX = 0.0 ! ! A28 A(14,11,17) 104.7559 -DE/DX = 0.0 ! ! A29 A(14,11,18) 107.2463 -DE/DX = 0.0 ! ! A30 A(17,11,18) 108.5877 -DE/DX = 0.0 ! ! A31 A(10,15,18) 119.4069 -DE/DX = 0.0 ! ! A32 A(11,18,15) 101.7803 -DE/DX = 0.0 ! ! A33 A(11,18,19) 103.2403 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.5531 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7588 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1197 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.578 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5435 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6243 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.46 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7126 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2031 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0264 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7545 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8519 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1239 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8337 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3847 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9287 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8529 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4428 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6091 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -15.8239 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8104 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1378 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 161.9229 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9699 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.536 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2561 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.238 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.5091 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 81.2476 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -40.5672 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.2872 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -96.9561 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 141.2291 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2453 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6704 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7405 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1752 -DE/DX = 0.0 ! ! D37 D(3,10,15,18) -63.2624 -DE/DX = 0.0 ! ! D38 D(7,10,15,18) 60.3873 -DE/DX = 0.0 ! ! D39 D(16,10,15,18) 176.2573 -DE/DX = 0.0 ! ! D40 D(4,11,18,15) 23.8197 -DE/DX = 0.0 ! ! D41 D(4,11,18,19) 137.4159 -DE/DX = 0.0 ! ! D42 D(14,11,18,15) 148.5863 -DE/DX = 0.0 ! ! D43 D(14,11,18,19) -97.8176 -DE/DX = 0.0 ! ! D44 D(17,11,18,15) -98.7222 -DE/DX = 0.0 ! ! D45 D(17,11,18,19) 14.8739 -DE/DX = 0.0 ! ! D46 D(10,15,18,11) 26.7027 -DE/DX = 0.0 ! ! D47 D(10,15,18,19) -82.1025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|GCW114|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E XO product_01_pm6_opt||0,1|C,-1.8035959958,0.9971381193,0.0372985907|C ,-0.7332134259,1.8774380117,0.2062176498|C,0.5652945769,1.3829970907,0 .3838655662|C,0.7957303273,-0.0065685554,0.3920988062|C,-0.2854737427, -0.8842800712,0.2030921287|C,-1.5766207382,-0.3837649687,0.0295215227| H,2.1369388567,2.3515397831,1.5461892165|H,-2.8122999858,1.3845201803, -0.0936326829|H,-0.9092973979,2.9525741763,0.197699233|C,1.7318290787, 2.3202453486,0.5164432281|C,2.1568560952,-0.5436930705,0.6368866697|H, -0.1184266915,-1.9597418974,0.1999433913|H,-2.410356685,-1.0704976421, -0.111063786|H,2.2581383312,-1.5972461435,0.3162890037|O,2.7595010417, 1.9146038561,-0.3958237651|H,1.5040043978,3.3540434538,0.1867551038|H, 2.3673976359,-0.5584244151,1.7296286763|S,3.4864531863,0.4131341004,-0 .2041983599|O,4.5331943249,0.5019134236,0.8169052172||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0789678|RMSD=1.940e-009|RMSF=1.216e-005|ZeroP oint=0.1356124|Thermal=0.1450011|Dipole=-1.5388481,-0.4405041,-0.34232 21|DipoleDeriv=-0.3342326,-0.0036758,-0.0173125,-0.0205292,-0.2650976, -0.017788,-0.0230729,0.0026574,-0.1918979,-0.0131177,0.0689646,0.02983 57,0.0021844,-0.189494,0.0070839,0.0295642,0.0150079,-0.1143794,-0.227 4393,0.0235062,0.020108,0.2133104,-0.0848022,0.0269992,-0.0201356,-0.0 344267,-0.1258291,0.5154976,-0.1276125,0.0346467,-0.3623711,-0.0234949 ,-0.0228766,0.137405,-0.0131148,0.1390093,-0.3060834,0.1225633,0.02063 79,-0.0174554,-0.2772048,-0.0033425,-0.0199808,0.0174229,-0.2316139,-0 .1714998,-0.1291648,-0.0183366,-0.0432914,-0.0354015,0.006782,-0.01688 19,-0.0203442,-0.1061872,0.0365668,-0.0042474,0.042436,0.0060609,0.123 9622,0.0125645,0.0605634,0.0672619,0.1646415,0.3114019,-0.0694145,0.01 56266,-0.0896772,0.1106373,-0.0118936,0.0191202,-0.013048,0.1604037,0. 0947221,-0.0473943,-0.008416,-0.0659984,0.2786307,-0.0009248,-0.006208 4,-0.0024671,0.1469652,0.5329055,0.0547831,-0.199955,0.1297768,-0.2591 537,0.0957679,-0.3921379,0.1952633,0.0310569,-0.9890347,-0.0925173,-0. 0766752,0.0826445,-0.6777841,-0.0155139,0.076972,0.2090864,-0.7961771, 0.0877903,-0.0177696,-0.0122106,0.0101824,0.2944037,-0.001108,-0.00957 07,0.0011766,0.160563,0.22945,0.1078082,0.0133909,0.1284057,0.1668327, 0.0161285,0.018535,0.0147618,0.14964,0.1407772,-0.040521,0.0086485,0.0 136126,0.3016102,-0.0045724,0.0488254,0.0077794,0.1998352,-1.0107107,0 .3016663,-0.0356698,0.1808098,-0.6929158,0.1028598,0.2972298,-0.241978 1,-0.5775253,0.0293789,0.0645462,0.0297821,0.0007582,0.2399061,-0.0227 713,0.0684307,-0.0983605,0.1195084,0.1195818,-0.031573,0.0358753,-0.04 8379,0.1945292,0.0029461,-0.0121046,-0.0717323,0.3093219,2.0843521,-0. 3266713,-0.0232041,-0.0337688,1.3828359,-0.1571435,0.5153949,-0.137122 8,1.2957809,-1.1303282,0.146842,0.1407548,-0.0862092,-0.5880689,-0.013 1943,-0.7719189,0.1022608,-0.733094|Polar=141.7991525,-1.4448932,102.5 037213,10.6014342,-2.9061837,39.1290456|HyperPolar=-268.2746453,64.375 1093,43.6816729,-77.4832671,-142.9801782,-50.0904859,0.9822059,-56.829 1902,25.8521019,-8.0652252|PG=C01 [X(C8H8O2S1)]|NImag=0||0.61279719,0. 01420302,0.64802799,0.06597466,0.01592046,0.15025422,-0.23132288,-0.04 539303,-0.02454535,0.64730453,-0.17663254,-0.18665435,-0.02734900,0.01 488011,0.61489123,-0.02721133,-0.00799006,-0.06866166,0.07035316,0.009 55666,0.15151586,-0.08662010,-0.08551894,-0.01504467,-0.27769682,0.139 13186,-0.02683774,0.68510728,0.02164063,0.09266420,0.00439497,0.017559 67,-0.12253242,0.00199349,0.00063229,0.65881304,-0.01251289,-0.0110760 9,0.00326996,-0.02989558,0.01905207,-0.06728371,0.06189422,0.00380414, 0.17129247,-0.02044908,-0.03814732,-0.00317813,0.02281804,0.03946444,0 .00385566,-0.09379773,0.09056072,-0.00298032,0.67295246,-0.03542886,-0 .10139177,-0.00683955,0.14355178,-0.01375758,0.02041052,-0.02481201,-0 .29331669,-0.00803182,-0.01059283,0.66358005,-0.00307340,-0.00871746,- 0.00396301,0.00615049,0.00612002,0.00589196,-0.00629587,0.00842081,-0. 06571406,0.08724027,0.00424831,0.17757507,0.02277759,0.14889237,0.0054 7802,-0.11139739,-0.01764663,-0.01635318,0.07416015,-0.11180968,0.0078 2939,-0.20871052,-0.04328051,-0.02230244,0.64927292,0.04126047,-0.0168 2718,0.00515880,-0.01556857,-0.01091673,-0.00280468,-0.01053984,-0.064 46275,-0.00287328,-0.16429521,-0.18095524,-0.02802842,-0.00834370,0.60 590135,0.00353352,0.02127626,0.00739954,-0.01646181,-0.00289186,-0.005 28574,0.01014243,-0.01700640,0.00630582,-0.02553096,-0.01153815,-0.068 65337,0.07574067,0.01239399,0.15131061,-0.10158035,-0.03035282,-0.0053 7384,0.07607505,-0.01028469,0.01019208,-0.05110376,0.05043529,-0.00641 404,-0.08738419,-0.08098722,-0.01644558,-0.29402176,0.14158808,-0.0290 0654,0.62496679,0.10196169,-0.31080552,0.00635924,-0.11886075,-0.06998 699,-0.01890425,0.05450440,-0.07138118,0.00663073,0.02626242,0.0948967 5,0.00642405,0.01104092,-0.12543778,-0.00026613,-0.02562357,0.63711523 ,-0.00252909,-0.01227654,-0.06613743,0.00733433,-0.00334330,0.00716836 ,-0.00560786,0.00580646,-0.00382067,-0.01313106,-0.00999445,0.00238108 ,-0.03239255,0.01921845,-0.06840246,0.06899526,0.01088820,0.15263294,- 0.00029631,-0.00026317,0.00057111,-0.00039686,-0.00068401,-0.00003153, -0.01749355,-0.01057744,-0.02137440,-0.00074280,-0.00003402,-0.0004251 9,0.00022520,0.00010801,0.00067222,-0.00024622,0.00020636,-0.00002013, 0.07569810,-0.00035169,0.00011696,0.00040687,-0.00064217,-0.00104239,- 0.00011246,-0.01466150,-0.00251828,-0.01551028,-0.00096299,-0.00055599 ,-0.00029123,0.00006928,-0.00012230,0.00038092,0.00006313,0.00003564,0 .00001798,0.00367372,0.04085133,-0.00000591,0.00021902,0.00002986,-0.0 0004247,-0.00024669,-0.00029365,-0.01321563,-0.00681491,-0.00624573,0. 00061965,0.00006569,0.00032278,-0.00035710,-0.00001423,-0.00012733,0.0 0032843,-0.00006018,0.00002998,0.06963661,0.01173318,0.23073117,-0.193 49636,0.06121414,-0.01970817,-0.03822145,-0.00259005,-0.00611227,-0.00 124497,-0.00204287,-0.00095867,-0.00000033,0.00023783,-0.00016558,0.00 041876,0.00035051,-0.00064685,-0.00955506,0.01558862,-0.00165348,-0.00 001476,-0.00003939,-0.00004309,0.24152875,0.06115616,-0.05766926,0.008 11829,-0.01688829,0.00494816,-0.00246618,-0.00136212,-0.00130593,-0.00 029453,0.00000784,0.00003092,0.00004675,0.00006227,-0.00315794,-0.0002 3576,0.02988078,-0.02400518,0.00337408,-0.00001585,-0.00003813,0.00002 438,-0.07226592,0.08153244,-0.01964324,0.00809495,-0.04392384,-0.00644 029,-0.00036072,0.00446524,-0.00100589,-0.00046638,0.00530555,-0.00011 424,0.00009557,0.00025168,-0.00068877,-0.00020306,0.00507636,-0.001293 92,0.00136708,0.00534977,-0.00003611,-0.00002903,0.00001793,0.02854222 ,-0.00852841,0.02719239,-0.00035743,-0.02451054,-0.00128064,-0.0390186 9,0.02985287,0.00097989,-0.01432802,0.03096227,-0.00247527,-0.00256093 ,0.00027359,-0.00118852,0.00018152,-0.00001590,0.00002654,-0.00199232, -0.00136521,-0.00110289,-0.00000848,0.00009510,-0.00004940,-0.00009206 ,-0.00095965,0.00014838,0.06042052,-0.01018152,-0.03307225,-0.00216992 ,0.02950193,-0.21395479,0.00168616,0.01667532,-0.01855934,0.00184694,0 .00135377,-0.00039647,0.00010629,-0.00026789,0.00066379,-0.00002532,-0 .00158653,-0.00105901,-0.00034178,-0.00012213,0.00004056,0.00010574,-0 .00065866,0.00025843,-0.00005019,-0.03495275,0.26619229,-0.00127938,-0 .00442131,0.00553623,0.00169229,0.00169040,-0.04167016,-0.00310017,0.0 0413738,0.00544901,-0.00118625,-0.00027416,0.00520114,0.00032054,0.000 06163,0.00012881,-0.00126109,-0.00011072,0.00533612,-0.00023707,-0.000 07532,0.00002846,0.00014095,-0.00009102,-0.00125556,0.00465749,-0.0011 5308,0.02403706,-0.00069468,0.00465167,0.00026875,-0.04649693,-0.01314 853,-0.00753366,-0.14603534,-0.08214037,-0.01688293,0.00570348,-0.0182 4021,0.00221259,-0.00235203,0.00080340,-0.00127599,0.00217145,-0.00168 622,0.00018174,-0.05661663,0.00056861,-0.06118147,-0.00040046,-0.00018 818,-0.00002718,-0.00163881,0.00078592,-0.00035126,0.43318646,0.001394 54,0.00058484,0.00067127,-0.00524433,0.00585438,-0.00070268,-0.0879741 8,-0.13026577,-0.01252805,-0.02278682,-0.03891466,-0.00272904,0.000736 24,-0.00295045,-0.00028043,0.00047948,-0.00025073,0.00005014,-0.000516 61,-0.03385969,-0.00293172,0.00013918,0.00013279,0.00003296,0.00081080 ,0.00034032,0.00020867,0.02122983,0.46308006,-0.00139381,-0.00053687,0 .00501314,-0.00576760,-0.00254969,0.00484029,-0.02084435,-0.01382789,- 0.06141793,-0.00363109,-0.00046095,0.00368048,0.00065732,-0.00020950,0 .00525019,-0.00075936,0.00034690,-0.00000746,-0.06819323,0.00103857,-0 .17752668,0.00005307,-0.00013199,-0.00032322,0.00022149,-0.00008874,-0 .00133941,0.00472255,0.00263940,0.40694188,-0.00005919,0.00273309,0.00 001372,-0.00050341,0.00091312,-0.00180847,-0.01368799,0.02413287,-0.00 200998,-0.21913163,0.06499696,-0.02711737,-0.05138619,-0.00246012,-0.0 1173828,0.00099198,-0.00473455,-0.00089190,0.00053078,-0.00009171,-0.0 0048972,0.00053844,-0.00020329,0.00032151,-0.00023051,-0.00047160,0.00 010380,-0.00729117,-0.00324631,0.00409049,0.45208133,0.00070462,0.0008 8243,0.00009115,-0.00101901,-0.00298912,-0.00004768,0.03174603,-0.0237 1655,0.00557619,0.07268794,-0.08291400,0.01024740,-0.01164777,0.008186 02,-0.00203502,-0.00128567,-0.00130486,-0.00032102,-0.00001633,0.00049 240,-0.00010519,-0.00021137,0.00011063,-0.00002272,0.00054942,-0.00007 826,0.00003928,-0.00119370,-0.00254285,0.00089020,-0.06605562,0.397813 69,-0.00048980,0.00036094,0.00008592,-0.00036608,-0.00082230,0.0048700 2,-0.00256849,0.00448872,0.00529287,-0.02974093,0.01073723,-0.06446297 ,-0.01003680,-0.00135062,0.00485869,-0.00024361,-0.00059593,0.00509965 ,-0.00030721,0.00028101,-0.00083210,0.00031738,-0.00005607,-0.00084784 ,0.00015512,0.00000781,-0.00043858,0.00012356,0.00025901,-0.00326342,0 .04710459,0.01653342,0.35427787,-0.00279490,0.00069467,-0.00118948,0.0 0020434,-0.00012984,-0.00000693,-0.00190137,-0.00100073,-0.00108273,-0 .00037630,-0.02514896,-0.00161503,-0.03829982,0.02772212,0.00117031,-0 .01399767,0.03095342,-0.00206048,0.00000693,-0.00001249,0.00002458,-0. 00002694,0.00045578,0.00006212,-0.00002041,0.00003388,0.00012703,0.000 25348,-0.00044194,-0.00006968,-0.00102190,-0.00025476,-0.00010148,0.05 977787,0.00115712,0.00023005,0.00000733,-0.00031556,0.00059380,0.00001 340,-0.00145619,-0.00123540,-0.00041441,-0.01145101,-0.03166879,-0.002 92369,0.02773966,-0.21530120,-0.00046334,0.01714281,-0.02018270,0.0018 4588,-0.00000288,0.00000708,-0.00003566,0.00014184,-0.00015694,0.00001 815,0.00003791,-0.00023616,0.00001756,-0.00011778,-0.00029284,0.000161 08,0.00012273,-0.00099308,0.00026811,-0.03299187,0.26782152,-0.0010890 6,0.00014155,0.00532145,-0.00017236,0.00001584,0.00006104,-0.00107144, -0.00053745,0.00501286,-0.00101441,-0.00445590,0.00563799,0.00087822,- 0.00054890,-0.04112721,-0.00224420,0.00371109,0.00531329,-0.00003734,- 0.00004387,0.00003027,0.00003512,0.00007270,-0.00027309,0.00011451,0.0 0000985,-0.00082575,0.00004272,-0.00005244,-0.00031184,0.00010600,-0.0 0005980,-0.00196958,0.00450654,0.00165748,0.02383338,0.00276312,-0.006 24278,-0.00059650,-0.00011720,0.00065491,-0.00081812,0.00046298,0.0000 5440,0.00010385,-0.00236223,0.00170562,-0.00111591,-0.03954888,-0.0122 6899,-0.00688310,-0.14253341,-0.08939816,-0.01712059,0.00003902,-0.000 01255,-0.00008862,0.00081909,0.00039576,0.00030076,0.00014287,-0.00004 658,0.00007264,-0.00037321,-0.00006936,0.00030629,-0.00025037,-0.00041 386,0.00004101,-0.00056267,0.00037795,0.00012427,0.18142152,-0.0208291 6,-0.03592174,-0.00423353,0.00084611,-0.00301626,-0.00015692,0.0002998 9,0.00024687,0.00009518,0.00071501,-0.00041706,-0.00006049,0.00234052, 0.00644087,0.00034923,-0.08930262,-0.10776778,-0.01486273,0.00002192,- 0.00001915,-0.00007107,0.00009185,-0.00067742,0.00003101,-0.00036597,- 0.00032535,-0.00003477,-0.00028271,-0.00003740,0.00016121,0.00055448,0 .00004201,0.00005698,0.00069651,0.00071839,0.00016387,0.10517660,0.140 65263,-0.00103488,-0.00204948,0.00555685,-0.00076394,-0.00013403,0.005 16541,0.00012014,-0.00016881,0.00026845,-0.00119678,0.00028582,0.00548 615,-0.00661590,-0.00174538,0.00456016,-0.01703987,-0.01497511,-0.0449 8534,-0.00010128,-0.00006508,-0.00000442,0.00028025,0.00007292,-0.0011 3782,0.00004968,-0.00000798,-0.00036752,0.00000680,-0.00000498,-0.0008 1242,0.00021317,-0.00001437,-0.00047501,0.00013322,0.00011499,-0.00128 866,0.02588880,0.01864810,0.02793960,0.00007197,0.00000871,0.00001387, -0.00008303,0.00047185,-0.00028140,-0.00242840,0.00089175,-0.00062315, -0.01073845,0.02881739,0.00557643,-0.00242757,0.00077803,-0.00015649,0 .00018358,-0.00004399,-0.00009674,0.00000767,0.00002213,-0.00001258,-0 .00004785,0.00000745,0.00002104,-0.00009717,0.00006502,0.00000125,-0.0 0015828,0.00045758,-0.00019845,-0.03515900,0.01074618,0.00330994,-0.00 095377,-0.00038946,-0.00006414,-0.00000342,-0.00004152,0.00000366,0.05 063444,-0.00015958,0.00004658,-0.00001479,-0.00000741,-0.00016934,0.00 007282,0.00061968,0.00005759,-0.00006833,0.01816999,-0.01876032,-0.002 62986,0.00024111,-0.00007050,-0.00006515,-0.00010093,-0.00025938,0.000 15503,-0.00000641,-0.00003254,-0.00006462,0.00008871,-0.00003561,-0.00 001470,0.00002345,-0.00002381,-0.00000674,-0.00004139,0.00024009,-0.00 028031,0.01702736,-0.19761908,-0.05199448,-0.00007944,0.00049978,-0.00 006941,0.00001140,0.00009341,-0.00000813,-0.02157618,0.24336665,0.0001 0395,-0.00006923,-0.00000552,-0.00004047,0.00018526,-0.00002089,-0.000 78806,-0.00021856,0.00022850,-0.00079690,0.00219985,0.00476332,0.00013 598,0.00033825,-0.00011700,-0.00009816,-0.00000506,-0.00009038,-0.0000 0155,0.00000232,0.00009478,-0.00004910,0.00001655,0.00001552,-0.000027 22,0.00002186,0.00000230,0.00049119,-0.00033909,0.00006581,0.00479896, -0.05174592,-0.04691283,-0.00002616,-0.00008338,0.00038648,-0.00001629 ,-0.00000110,0.00004360,-0.00663606,0.06006311,0.05114386,-0.00113219, -0.00185952,-0.00144034,0.00004332,-0.00219081,0.00099666,-0.05229633, -0.00781415,0.02363799,-0.00564681,0.00230649,-0.00204430,0.00283676,- 0.00012098,0.00012450,-0.00173277,0.00109260,-0.00011933,-0.00313621,0 .00343770,0.01087142,0.00012611,-0.00021864,-0.00003783,0.00027512,-0. 00055947,0.00023208,-0.12324037,0.03478140,0.10051186,0.01436888,-0.00 624199,-0.00237440,-0.00023753,0.00032069,-0.00001026,0.00042342,0.000 30531,0.00016299,-0.00138786,-0.00121829,0.00030089,0.25142910,0.00043 544,0.00227959,-0.00007567,-0.00286908,0.00005702,-0.00146214,-0.00356 789,0.00930526,0.00679502,0.00608143,-0.00390936,0.00262964,-0.0028832 9,0.00013747,-0.00116408,0.00141911,-0.00133592,0.00010856,0.00658686, 0.00040259,-0.00827981,0.00014467,-0.00004483,0.00013325,-0.00026593,- 0.00023930,-0.00000085,0.02234881,-0.05113676,-0.02191320,-0.00571367, -0.01997112,0.00739067,0.00021245,0.00006448,0.00004158,-0.00010498,-0 .00002692,0.00008283,-0.00148369,0.00010456,0.00182839,-0.10621415,0.2 0590415,0.00054198,0.00062640,0.00035889,-0.00079179,0.00094081,-0.000 58610,0.02289087,0.00644671,-0.00190455,0.00183496,-0.00174491,0.00105 385,-0.00100410,0.00024572,-0.00004631,0.00059242,-0.00039424,0.000043 56,0.02529224,-0.01313721,-0.03496237,-0.00007243,0.00010867,-0.000035 40,-0.00009854,0.00018553,-0.00020300,0.08928214,-0.02472567,-0.135335 75,-0.00790903,0.01207377,0.00738876,0.00011095,-0.00015221,-0.0001252 5,-0.00016508,-0.00012652,-0.00007289,0.00213060,0.00106043,-0.0016752 0,-0.13552640,0.00454955,0.20024878,0.00004627,0.00029527,-0.00007005, -0.00146748,-0.00159421,-0.00000196,0.00036722,-0.02246559,0.00478275, -0.00211961,-0.00082165,-0.00042816,-0.00001518,-0.00067595,-0.0002654 7,0.00016303,-0.00014555,0.00003367,0.00067403,0.00828157,-0.00708354, 0.00001590,-0.00002005,0.00000958,-0.00074619,0.00001214,0.00001024,-0 .03828884,0.03135922,-0.01103781,0.00071942,-0.00032446,-0.00042539,-0 .00011010,-0.00002814,-0.00001251,0.00000488,0.00001208,0.00002557,-0. 00014400,-0.00006881,0.00008268,-0.01579789,0.02740910,0.00316078,0.05 913003,0.00024332,0.00002058,-0.00015452,-0.00084238,-0.00049172,0.000 00880,-0.00994747,-0.02925901,0.00591963,-0.00129149,-0.00055974,0.000 07359,0.00002492,-0.00030924,-0.00021247,0.00021821,0.00001365,0.00002 589,0.00339942,-0.00289049,0.00701355,-0.00003942,0.00007632,0.0000081 1,-0.00040621,0.00038235,0.00004396,0.03085449,-0.18224770,0.05027676, -0.00011462,0.00058788,-0.00007585,-0.00003721,-0.00005554,0.00000624, -0.00008637,-0.00006922,0.00002003,0.00003599,-0.00004459,-0.00001451, 0.01976238,-0.02119517,-0.00706317,-0.04315444,0.23714279,-0.00005176, 0.00000891,-0.00009055,0.00032670,-0.00014304,0.00008460,0.00014458,-0 .00014875,0.00402416,-0.00041692,-0.00008738,0.00036848,-0.00001391,-0 .00002282,-0.00009465,-0.00000979,0.00004029,0.00000652,-0.00775940,0. 01844815,-0.01072607,0.00000039,-0.00001503,0.00003287,-0.00002278,-0. 00006856,0.00026475,-0.01257085,0.05547769,-0.05151847,-0.00075367,0.0 0039816,0.00046645,0.00000922,-0.00002274,0.00000443,-0.00000712,-0.00 000260,0.00001366,0.00013877,0.00011882,-0.00005480,0.00983493,-0.0175 2848,0.00426248,0.00821121,-0.05501955,0.05538877,-0.00012418,-0.00028 004,0.00001761,0.00019224,-0.00008209,0.00080954,-0.00096219,0.0001224 9,-0.00037765,-0.01749801,0.00656128,-0.02752958,-0.00082613,0.0003376 3,0.00020120,-0.00030952,0.00018208,0.00069424,-0.00000903,-0.00001688 ,0.00009161,0.00000418,0.00000935,-0.00013868,0.00000966,0.00005704,-0 .00006163,0.00096394,0.00026449,-0.00054986,-0.03633325,0.00086902,-0. 03171423,-0.00002697,0.00001315,-0.00035382,-0.00003206,-0.00002825,-0 .00009079,0.00422846,-0.00018490,-0.00062820,-0.00094044,0.00028883,0. 00010444,-0.00004937,0.00000334,0.00002801,0.05309234,-0.00013350,-0.0 0028581,-0.00003085,0.00017722,0.00004661,-0.00015977,0.00031388,-0.00 089098,-0.00010103,0.00704363,0.00271286,0.01019599,0.00057629,-0.0003 0352,0.00024180,-0.00012213,0.00021049,-0.00024440,-0.00000395,-0.0003 7390,0.00009928,0.00003621,-0.00001739,0.00003172,-0.00001169,-0.00001 773,0.00004282,0.00056456,0.00030221,0.00019738,0.00244679,-0.03102702 ,0.00117012,-0.00023043,0.00015995,-0.00005122,0.00005070,0.00003460,0 .00001080,-0.00221408,-0.00415500,-0.02013969,-0.00013528,-0.00002179, -0.00084548,0.00004850,-0.00009314,-0.00007078,-0.00173348,0.03573597, 0.00022546,0.00006857,-0.00001049,-0.00027448,-0.00011693,0.00002262,0 .00061543,-0.00016117,-0.00005224,-0.01884613,0.00584677,-0.01221191,0 .00023482,0.00011976,-0.00032867,0.00001300,0.00001522,0.00011846,0.00 007051,0.00001907,0.00020098,-0.00008625,0.00003310,-0.00000375,0.0000 1378,0.00005047,0.00003702,-0.00059894,0.00018117,0.00024278,-0.034054 95,0.00013732,-0.20332611,-0.00004081,-0.00012057,0.00008209,-0.000034 17,-0.00006111,0.00002813,-0.00239551,-0.00968893,-0.01341736,0.000705 81,-0.00158084,-0.00015907,0.00001588,0.00007198,-0.00002348,0.0413865 1,-0.00743603,0.24991952,0.00104295,-0.00011583,0.00020766,-0.00006357 ,-0.00041219,-0.00013508,0.00002775,0.00044046,-0.00067970,-0.03085485 ,-0.00614205,0.00644646,0.00031144,0.00131004,0.00067544,0.00015900,0. 00019275,-0.00030720,0.00140214,0.00147616,0.00151978,-0.00070830,0.00 029744,-0.00006493,0.00000229,0.00062525,0.00008526,-0.01929129,0.0269 9847,0.00536947,-0.07504623,-0.01442838,0.04201248,0.00005679,-0.00073 072,0.00012415,-0.00048577,-0.00045084,-0.00011286,0.00031163,-0.01353 596,0.00117543,-0.05229967,0.04935781,0.00932280,-0.00185949,0.0018395 2,0.00225974,-0.00213148,-0.00822787,0.01514823,0.41165176,-0.00046758 ,-0.00244259,-0.00025589,0.00123064,-0.00107519,0.00120314,-0.00447983 ,-0.00186926,0.00102702,-0.01265119,0.00740622,-0.00376998,0.00479086, -0.00080365,0.00163856,-0.00164385,0.00166993,-0.00008015,-0.00094006, -0.00074224,-0.00033647,-0.00023690,0.00003829,-0.00016178,0.00028142, 0.00017974,-0.00007372,0.03661405,-0.03017378,-0.01664777,-0.01512328, -0.04487430,0.01843498,-0.00052454,0.00006119,-0.00002262,0.00022559,0 .00003700,-0.00006691,-0.01707422,-0.02297429,0.00738935,0.05066578,-0 .11151789,0.00889276,0.00267044,-0.00110595,-0.00185083,-0.00763177,-0 .00167851,0.01289192,-0.01840978,0.22657984,0.00040556,0.00029776,0.00 002907,-0.00030717,0.00050011,-0.00035752,0.00109719,-0.00085131,-0.00 056528,0.00496849,0.00089770,0.00160715,-0.00072844,0.00058936,-0.0005 2748,0.00006181,-0.00036036,0.00003719,0.00305358,-0.00312961,0.000542 00,-0.00017092,0.00007581,0.00008677,-0.00019604,0.00008583,0.00013760 ,0.00136708,-0.01776821,0.01005989,0.03609363,0.00999975,-0.07567212,0 .00001162,-0.00023491,0.00029300,-0.00015821,-0.00006256,0.00006249,-0 .00067791,0.00129878,0.00612329,0.00644824,0.01935425,-0.04431902,0.00 422777,-0.00074407,-0.00347328,0.02110144,0.01843372,-0.01832487,0.118 34584,-0.00472264,0.36361249,-0.00057122,-0.00000867,-0.00011871,0.000 14725,0.00002575,-0.00005555,-0.00052822,0.00041900,0.00001818,0.00090 186,-0.00296325,0.00212213,-0.00120064,0.00003207,-0.00032194,-0.00025 281,-0.00012806,-0.00020649,0.00037669,-0.00089572,-0.00052277,0.00035 729,-0.00015106,0.00008553,0.00005903,-0.00026350,0.00003343,0.0005982 6,0.00162810,-0.00348575,-0.02912816,-0.01420848,-0.01469789,0.0000307 4,0.00042970,0.00013813,0.00019259,0.00024096,0.00007207,-0.00180864,0 .00079727,0.00201918,-0.01165549,0.00882144,-0.00969643,-0.00052236,-0 .00046180,0.00065245,0.00075217,0.00155391,-0.00209785,-0.23222894,-0. 01729920,-0.19494473,0.27448231,0.00002969,0.00022035,-0.00000407,-0.0 0010201,0.00019574,-0.00013943,0.00039990,0.00022310,0.00015190,-0.000 16740,-0.00110559,0.00063727,-0.00063882,0.00028906,-0.00009815,0.0000 6546,-0.00016877,-0.00002562,-0.00081373,0.00024951,-0.00030040,0.0000 5113,-0.00001900,0.00002410,-0.00003323,-0.00009498,-0.00000004,-0.001 38274,0.00213810,0.00093772,-0.01471067,-0.00008562,-0.00509360,0.0000 8349,-0.00003332,0.00002126,-0.00000937,0.00001308,0.00000483,0.000520 67,-0.00026431,0.00057129,0.01390216,-0.00885863,0.01305678,-0.0007894 0,0.00009775,0.00048869,0.00124852,-0.00033776,-0.00026954,-0.02008733 ,-0.01671180,-0.02365994,0.02243298,0.02425234,-0.00047149,0.00011991, -0.00006259,0.00001420,-0.00010351,0.00007773,-0.00052628,0.00071052,0 .00055312,0.00324282,-0.00136255,0.00078595,-0.00077877,-0.00032443,-0 .00017994,0.00000560,-0.00010876,-0.00007211,-0.00077153,0.00006613,-0 .00130972,0.00029743,-0.00012429,0.00000701,0.00007463,-0.00020092,-0. 00005948,0.00172266,0.00254279,-0.00423989,-0.00607014,-0.00163398,0.0 1585658,0.00003713,0.00034699,-0.00005498,0.00016600,0.00016780,0.0000 1920,-0.00005306,0.00213648,-0.00057361,-0.01227494,0.00909114,0.00606 783,-0.00123521,-0.00018440,0.00106398,-0.00299029,-0.00134430,-0.0027 9378,-0.20139759,-0.02349090,-0.23935216,0.22101123,0.01369744,0.22427 009||0.00000744,-0.00002879,-0.00000198,0.00003257,-0.00001100,-0.0000 0416,-0.00002396,0.00000394,-0.00000751,-0.00002491,0.00000011,0.00000 292,0.00003014,0.00001410,-0.00000195,-0.00000723,0.00002877,0.0000022 1,-0.00000643,-0.00000137,-0.00001108,0.00000369,0.00000299,0.00000251 ,-0.00000283,-0.00000494,0.00000462,0.00000622,0.00000047,0.00002383,0 .00001688,0.00000951,-0.00000871,-0.00000462,0.00000291,0.00000510,0.0 0000534,-0.00000094,-0.00000170,-0.00000413,0.00000244,-0.00000328,-0. 00001241,-0.00000575,-0.00001033,-0.00000257,-0.00000262,-0.00000022,- 0.00000740,0.00000057,0.00000344,-0.00002255,-0.00000968,-0.00001045,0 .00001676,-0.00000072,0.00001673|||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:42:58 2017.