Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\endo-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09686 -1.63007 1.16359 C -0.71678 -1.56411 0.05404 C -1.56034 -0.36475 -0.18912 C -1.04699 0.91002 0.3813 C 0.18401 0.79417 1.18963 C 0.55846 -0.41221 1.73852 H 0.50428 -2.57435 1.51197 H -0.93096 -2.44959 -0.54691 H 0.60862 1.72672 1.56639 H 1.30353 -0.45614 2.53548 O 0.66891 -0.82516 -1.18444 O 2.7613 0.51284 -0.37238 S 1.40406 0.36814 -0.78564 C -2.71433 -0.4688 -0.86315 H -3.37848 0.36467 -1.04354 H -3.07769 -1.39702 -1.28076 C -1.65003 2.09455 0.19814 H -1.28602 3.01872 0.62048 H -2.55511 2.22259 -0.37603 Add virtual bond connecting atoms O11 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3775 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4237 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3405 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4772 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3418 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3773 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4572 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4261 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4143 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4465 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5183 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3737 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3728 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 96.1566 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.9517 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 89.6433 calculate D2E/DX2 analytically ! ! A9 A(8,2,11) 95.4383 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.646 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.5449 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 123.7991 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.4726 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 123.2955 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 121.2293 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.8866 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.4837 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.3266 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.0136 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.7894 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.7745 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 118.8573 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 129.9802 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 123.5755 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 123.395 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0293 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.4301 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 123.653 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9132 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.2077 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.2198 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) 67.0004 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 162.871 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.7015 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) -103.9209 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.3656 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.233 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 171.4665 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.1321 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 27.4163 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) -151.477 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -165.4351 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 15.6716 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -69.514 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,14) 111.5926 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -52.4263 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,13) 68.0983 calculate D2E/DX2 analytically ! ! D19 D(8,2,11,13) -174.8558 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -3.9779 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) 176.6059 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 174.8752 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,17) -4.541 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) 178.2135 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) -1.6432 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -0.5859 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 179.5574 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -20.7237 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 176.4579 calculate D2E/DX2 analytically ! ! D30 D(17,4,5,6) 158.7056 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,9) -4.1128 calculate D2E/DX2 analytically ! ! D32 D(3,4,17,18) 179.2554 calculate D2E/DX2 analytically ! ! D33 D(3,4,17,19) 0.013 calculate D2E/DX2 analytically ! ! D34 D(5,4,17,18) -0.1282 calculate D2E/DX2 analytically ! ! D35 D(5,4,17,19) -179.3706 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 23.6196 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -163.9309 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -174.2179 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.7684 calculate D2E/DX2 analytically ! ! D40 D(2,11,13,12) 107.9945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096855 -1.630069 1.163594 2 6 0 -0.716777 -1.564112 0.054036 3 6 0 -1.560335 -0.364749 -0.189115 4 6 0 -1.046993 0.910023 0.381300 5 6 0 0.184013 0.794165 1.189625 6 6 0 0.558457 -0.412207 1.738523 7 1 0 0.504282 -2.574346 1.511966 8 1 0 -0.930960 -2.449589 -0.546907 9 1 0 0.608615 1.726721 1.566392 10 1 0 1.303533 -0.456139 2.535476 11 8 0 0.668909 -0.825158 -1.184439 12 8 0 2.761301 0.512837 -0.372379 13 16 0 1.404062 0.368136 -0.785640 14 6 0 -2.714331 -0.468804 -0.863150 15 1 0 -3.378481 0.364667 -1.043540 16 1 0 -3.077688 -1.397024 -1.280759 17 6 0 -1.650029 2.094551 0.198137 18 1 0 -1.286024 3.018723 0.620475 19 1 0 -2.555107 2.222593 -0.376033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377486 0.000000 3 C 2.485384 1.486332 0.000000 4 C 2.893517 2.517437 1.487930 0.000000 5 C 2.425940 2.768114 2.507340 1.477223 0.000000 6 C 1.423660 2.406367 2.864842 2.483509 1.377255 7 H 1.085826 2.153397 3.469674 3.978151 3.399021 8 H 2.157274 1.091364 2.206963 3.487409 3.844561 9 H 3.419384 3.856613 3.487176 2.193736 1.091742 10 H 2.171691 3.386267 3.953921 3.468695 2.151255 11 O 2.547231 2.000000 2.484386 2.899433 2.914363 12 O 3.748404 4.073398 4.413647 3.902421 3.026783 13 S 3.082390 2.989414 3.111368 2.768223 2.360443 14 C 3.654996 2.455840 1.340469 2.495964 3.769532 15 H 4.574754 3.465477 2.137228 2.786291 4.226447 16 H 4.013340 2.717259 2.135331 3.494085 4.641422 17 C 4.225696 3.778563 2.491218 1.341755 2.457186 18 H 4.880430 4.652663 3.489780 2.135640 2.726463 19 H 4.924059 4.231259 2.778282 2.137943 3.463303 6 7 8 9 10 6 C 0.000000 7 H 2.174651 0.000000 8 H 3.404773 2.512855 0.000000 9 H 2.146429 4.302676 4.927260 0.000000 10 H 1.091880 2.484588 4.297428 2.487351 0.000000 11 O 2.954054 3.218285 2.367447 3.752705 3.791661 12 O 3.188124 4.263284 4.737005 3.141083 3.394057 13 S 2.774055 3.840156 3.667274 2.830290 3.423353 14 C 4.181273 4.520393 2.684014 4.665295 5.262514 15 H 4.882918 5.499478 3.762584 4.956195 5.950154 16 H 4.827782 4.692111 2.500974 5.608287 5.885916 17 C 3.678863 5.307146 4.660618 2.666251 4.548923 18 H 4.052582 5.939897 5.602793 2.480662 4.737900 19 H 4.594322 5.994583 4.949377 3.745403 5.526445 11 12 13 14 15 11 O 0.000000 12 O 2.613001 0.000000 13 S 1.457203 1.426121 0.000000 14 C 3.417093 5.584534 4.203289 0.000000 15 H 4.221007 6.178134 4.789493 1.080884 0.000000 16 H 3.791213 6.210195 4.842212 1.080749 1.802860 17 C 3.976643 4.720926 3.643597 2.971508 2.742591 18 H 4.674922 4.862722 4.029806 4.050191 3.767139 19 H 4.509610 5.584575 4.391106 2.739754 2.139018 16 17 18 19 16 H 0.000000 17 C 4.051721 0.000000 18 H 5.130650 1.079334 0.000000 19 H 3.767393 1.079459 1.799284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096855 -1.630069 1.163594 2 6 0 -0.716777 -1.564112 0.054036 3 6 0 -1.560335 -0.364749 -0.189115 4 6 0 -1.046993 0.910023 0.381300 5 6 0 0.184013 0.794165 1.189625 6 6 0 0.558457 -0.412207 1.738523 7 1 0 0.504282 -2.574346 1.511966 8 1 0 -0.930960 -2.449589 -0.546907 9 1 0 0.608615 1.726721 1.566392 10 1 0 1.303533 -0.456139 2.535476 11 8 0 0.668909 -0.825158 -1.184439 12 8 0 2.761301 0.512837 -0.372379 13 16 0 1.404062 0.368136 -0.785640 14 6 0 -2.714331 -0.468804 -0.863150 15 1 0 -3.378481 0.364667 -1.043540 16 1 0 -3.077688 -1.397024 -1.280759 17 6 0 -1.650029 2.094551 0.198137 18 1 0 -1.286024 3.018723 0.620475 19 1 0 -2.555107 2.222593 -0.376033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5368750 0.9385307 0.8594069 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.183029535941 -3.080384021488 2.198874290507 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 -1.354512123254 -2.955743431952 0.102113541955 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 -2.948605833980 -0.689275907880 -0.357375256982 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 -1.978530162132 1.719694102579 0.720552875108 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 0.347734056773 1.500754328792 2.248065751472 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 1.055330783061 -0.778958330148 3.285332646361 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 0.952955074461 -4.864808906507 2.857201962873 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.759259251762 -4.629052479194 -1.033504149520 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 1.150115463981 3.263029812560 2.960052197381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.463320375405 -0.861977708095 4.791355557143 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 O11 Shell 11 SP 6 bf 29 - 32 1.264054852977 -1.559322615995 -2.238265030471 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 O12 Shell 12 SP 6 bf 33 - 36 5.218102568974 0.969121699224 -0.703694027000 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 S13 Shell 13 SPD 6 bf 37 - 45 2.653292575799 0.695676309604 -1.484644138402 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 C14 Shell 14 SP 6 bf 46 - 49 -5.129342222577 -0.885911469865 -1.631116810962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -6.384403912622 0.689120396974 -1.972004508073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.815987353186 -2.639993095325 -2.420283451590 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 C17 Shell 17 SP 6 bf 52 - 55 -3.118103162520 3.958127562236 0.374424967430 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 H18 Shell 18 S 6 bf 56 - 56 -2.430233488993 5.704559576370 1.172528122940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.828452723539 4.200091790076 -0.710599086289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2305881709 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) = 0.584392392273E-02 A.U. after 20 cycles NFock= 19 Conv=0.78D-08 -V/T= 1.0002 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 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= 57 RMS=1.41D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.14D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.05D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.13D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.50D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.70D-09 Max=4.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17362 -1.10954 -1.07621 -1.01799 -0.99468 Alpha occ. eigenvalues -- -0.90325 -0.84831 -0.77360 -0.74632 -0.71994 Alpha occ. eigenvalues -- -0.63526 -0.61081 -0.60165 -0.58373 -0.54636 Alpha occ. eigenvalues -- -0.54320 -0.52857 -0.52308 -0.51395 -0.49346 Alpha occ. eigenvalues -- -0.47495 -0.45609 -0.44291 -0.43681 -0.42783 Alpha occ. eigenvalues -- -0.40486 -0.37740 -0.34888 -0.31602 Alpha virt. eigenvalues -- -0.03248 -0.01454 0.01539 0.02586 0.04650 Alpha virt. eigenvalues -- 0.08156 0.09955 0.13285 0.13511 0.14898 Alpha virt. eigenvalues -- 0.16321 0.17323 0.18679 0.19422 0.20345 Alpha virt. eigenvalues -- 0.20897 0.21056 0.21231 0.21663 0.22042 Alpha virt. eigenvalues -- 0.22215 0.22663 0.23390 0.27704 0.28693 Alpha virt. eigenvalues -- 0.29218 0.29814 0.32910 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17362 -1.10954 -1.07621 -1.01799 -0.99468 1 1 C 1S 0.08779 -0.26301 -0.16809 0.34972 0.17020 2 1PX 0.00213 0.03497 0.02452 0.02452 -0.07854 3 1PY 0.04233 -0.09018 -0.05589 0.08479 -0.04651 4 1PZ -0.02012 0.05413 0.01359 0.00745 -0.09998 5 2 C 1S 0.07607 -0.29579 -0.16823 0.11108 0.37561 6 1PX 0.02463 -0.01819 0.02182 0.12494 -0.04742 7 1PY 0.03407 -0.08736 -0.03707 -0.04464 0.01344 8 1PZ 0.01519 -0.04423 -0.04964 0.11644 -0.00320 9 3 C 1S 0.06647 -0.31672 -0.21973 -0.31750 0.29467 10 1PX 0.03266 -0.05815 -0.00401 0.13420 -0.07029 11 1PY 0.00425 -0.00439 -0.01114 -0.09511 -0.18777 12 1PZ 0.01309 -0.03335 -0.02631 0.06876 -0.07501 13 4 C 1S 0.08430 -0.30381 -0.22614 -0.29701 -0.32676 14 1PX 0.03224 -0.02320 0.00091 0.13924 -0.06201 15 1PY -0.02354 0.06362 0.02401 -0.06878 -0.17786 16 1PZ 0.00277 -0.00055 -0.01109 0.08857 -0.07163 17 5 C 1S 0.12621 -0.26087 -0.20155 0.14343 -0.35106 18 1PX 0.01373 0.05700 0.03246 0.09464 0.05090 19 1PY -0.04138 0.08329 0.04538 -0.13939 -0.03295 20 1PZ -0.03277 0.02714 0.00318 0.08315 0.01416 21 6 C 1S 0.11465 -0.25845 -0.19274 0.38458 -0.13702 22 1PX -0.00934 0.06426 0.04019 -0.02466 0.00191 23 1PY 0.01442 -0.00503 -0.01486 -0.03818 -0.13435 24 1PZ -0.05003 0.08118 0.04410 -0.05412 0.00402 25 7 H 1S 0.02284 -0.07320 -0.04931 0.12968 0.06791 26 8 H 1S 0.01808 -0.09232 -0.05254 0.02264 0.17271 27 9 H 1S 0.04116 -0.07359 -0.07130 0.03692 -0.16356 28 10 H 1S 0.03393 -0.07166 -0.06117 0.14731 -0.05759 29 11 O 1S 0.39709 -0.26115 0.58290 -0.06012 0.03085 30 1PX 0.12912 0.02526 0.10517 -0.01622 -0.03421 31 1PY 0.17247 -0.05185 0.16317 -0.03202 -0.02974 32 1PZ 0.08689 -0.05856 0.02896 0.02291 0.02088 33 12 O 1S 0.45927 0.42243 -0.37800 -0.02800 0.06883 34 1PX -0.24824 -0.14125 0.09933 0.00927 -0.00766 35 1PY -0.05491 -0.00840 -0.01638 0.00169 -0.00660 36 1PZ -0.07174 -0.05288 0.01688 0.01416 -0.01275 37 13 S 1S 0.61603 0.08583 0.08911 -0.03775 -0.01810 38 1PX 0.12616 0.28303 -0.25787 -0.00398 0.04732 39 1PY -0.16892 0.10199 -0.23423 0.01039 -0.01814 40 1PZ 0.04627 0.03743 -0.15110 0.04166 -0.02401 41 1D 0 -0.04697 -0.01128 -0.01057 0.00711 -0.00628 42 1D+1 0.04488 0.02366 -0.00059 -0.00681 0.00582 43 1D-1 0.02556 -0.00290 0.02414 -0.00607 -0.00370 44 1D+2 0.03615 0.04503 -0.05500 -0.00193 0.00649 45 1D-2 0.05643 -0.00724 0.03905 -0.00622 0.00328 46 14 C 1S 0.01507 -0.14166 -0.12432 -0.34529 0.30688 47 1PX 0.01312 -0.07355 -0.05131 -0.08741 0.08980 48 1PY 0.00165 -0.00771 -0.00838 -0.04164 -0.04658 49 1PZ 0.00664 -0.04297 -0.03557 -0.05545 0.04218 50 15 H 1S 0.00460 -0.04874 -0.04635 -0.15102 0.09015 51 16 H 1S 0.00427 -0.04696 -0.04165 -0.11855 0.14020 52 17 C 1S 0.02365 -0.13246 -0.12362 -0.32007 -0.33061 53 1PX 0.01228 -0.03438 -0.02534 -0.02021 -0.08269 54 1PY -0.01630 0.07395 0.05850 0.10538 0.07189 55 1PZ 0.00252 -0.00816 -0.00984 0.00780 -0.04056 56 18 H 1S 0.00846 -0.04231 -0.04221 -0.10733 -0.14620 57 19 H 1S 0.00619 -0.04666 -0.04534 -0.14278 -0.10158 6 7 8 9 10 O O O O O Eigenvalues -- -0.90325 -0.84831 -0.77360 -0.74632 -0.71994 1 1 C 1S -0.26794 0.30815 -0.10082 0.12166 -0.23278 2 1PX 0.10116 0.14027 -0.09751 -0.02883 -0.00968 3 1PY 0.11563 0.01618 -0.09990 -0.08676 0.14866 4 1PZ 0.14886 0.15902 -0.15567 -0.03875 0.01464 5 2 C 1S -0.32767 -0.19270 0.26233 0.00065 0.12834 6 1PX -0.10555 0.09842 -0.01578 0.03342 -0.18657 7 1PY 0.07999 -0.08900 -0.18135 -0.07564 0.11883 8 1PZ -0.09555 0.09230 -0.09564 0.11622 -0.14214 9 3 C 1S 0.12151 -0.15528 -0.23093 -0.09341 0.18972 10 1PX -0.18365 -0.21571 -0.07380 -0.05044 0.08583 11 1PY 0.01522 0.05511 -0.27602 0.00643 -0.16505 12 1PZ -0.10421 -0.10034 -0.11421 -0.01346 -0.00329 13 4 C 1S -0.13785 -0.14065 -0.22369 -0.00194 -0.20243 14 1PX 0.08309 -0.18221 0.12833 0.08379 -0.14851 15 1PY -0.14908 0.19112 0.25052 0.03585 -0.01209 16 1PZ 0.03678 -0.06708 0.12856 0.01597 -0.11204 17 5 C 1S 0.27643 -0.23836 0.27653 0.03125 -0.13660 18 1PX 0.11168 0.08848 0.11548 -0.00062 0.18830 19 1PY -0.10170 -0.06871 0.14567 0.07685 -0.14963 20 1PZ 0.10414 0.09252 0.10200 -0.11837 0.12338 21 6 C 1S 0.28624 0.28182 -0.06613 -0.14753 0.20071 22 1PX 0.03804 0.05958 0.02551 -0.02251 0.10771 23 1PY 0.18772 -0.22188 0.22656 -0.04261 0.08730 24 1PZ 0.02584 0.06375 0.00415 -0.07724 0.08531 25 7 H 1S -0.12857 0.18938 -0.04547 0.08547 -0.18389 26 8 H 1S -0.14167 -0.08236 0.24209 -0.00844 0.06762 27 9 H 1S 0.11851 -0.10063 0.24672 0.02986 -0.06906 28 10 H 1S 0.14724 0.18149 -0.02306 -0.10952 0.17182 29 11 O 1S -0.03246 0.04215 0.09233 -0.47246 -0.17473 30 1PX 0.03134 0.06789 -0.05122 0.15200 0.01232 31 1PY 0.04040 0.00374 -0.07831 0.23910 0.09250 32 1PZ -0.02741 -0.03248 0.01353 0.07201 0.03566 33 12 O 1S -0.06503 0.00233 0.02908 -0.46797 -0.18912 34 1PX -0.00378 0.01056 0.01034 -0.23338 -0.11054 35 1PY 0.00216 -0.01196 0.00848 -0.01308 -0.01347 36 1PZ 0.01158 -0.01009 0.02113 -0.06002 -0.02996 37 13 S 1S 0.02953 -0.02773 -0.04395 0.48355 0.18476 38 1PX -0.03007 0.03490 0.00133 -0.06795 -0.00573 39 1PY 0.00489 -0.04480 0.01532 0.04737 0.00841 40 1PZ 0.02259 -0.04460 0.04134 0.00838 -0.00178 41 1D 0 0.00739 -0.00201 0.00361 0.00787 0.00279 42 1D+1 -0.00287 0.00589 -0.00270 -0.00838 0.00136 43 1D-1 0.00379 0.00397 -0.00149 0.00012 -0.00423 44 1D+2 -0.00572 -0.00845 -0.00074 -0.01070 0.00148 45 1D-2 -0.00097 0.00351 -0.00334 -0.00471 0.00095 46 14 C 1S 0.36539 0.26768 0.17386 0.10947 -0.22455 47 1PX 0.02220 -0.08273 -0.10773 -0.07754 0.19437 48 1PY -0.00034 0.04176 -0.12263 -0.00678 -0.04136 49 1PZ 0.01233 -0.03469 -0.09220 -0.03991 0.09348 50 15 H 1S 0.15393 0.18099 0.08114 0.07900 -0.19661 51 16 H 1S 0.16092 0.12665 0.18547 0.08000 -0.14923 52 17 C 1S -0.32329 0.31871 0.18507 -0.04313 0.23915 53 1PX -0.02439 -0.07466 0.01538 0.03470 -0.13816 54 1PY 0.02486 0.05090 0.17985 0.00202 0.16776 55 1PZ -0.00871 -0.03437 0.04253 0.00725 -0.06611 56 18 H 1S -0.14340 0.15045 0.19005 -0.01156 0.15939 57 19 H 1S -0.12776 0.20288 0.08591 -0.03542 0.20649 11 12 13 14 15 O O O O O Eigenvalues -- -0.63526 -0.61081 -0.60165 -0.58373 -0.54636 1 1 C 1S -0.04886 -0.04923 0.18523 0.02883 -0.02508 2 1PX -0.13013 -0.07695 -0.03677 0.26339 -0.01381 3 1PY 0.30166 -0.17193 -0.17336 -0.01879 -0.06800 4 1PZ -0.16744 -0.23194 0.01685 0.02155 -0.03485 5 2 C 1S -0.02067 0.08668 -0.14508 -0.08780 0.03882 6 1PX 0.12817 0.19412 0.03049 0.13713 -0.04244 7 1PY 0.19896 -0.23545 0.09582 0.11680 -0.00347 8 1PZ 0.14530 0.02164 0.21828 -0.20938 0.03908 9 3 C 1S -0.10255 -0.05440 0.19735 0.03918 -0.01049 10 1PX 0.12624 -0.02810 -0.18561 0.07642 0.06417 11 1PY 0.01907 0.31525 0.02664 0.02780 -0.01255 12 1PZ 0.08976 0.02248 -0.02616 -0.17294 0.00355 13 4 C 1S -0.10040 0.00696 -0.20617 -0.04508 0.00699 14 1PX 0.05525 -0.22620 0.02911 0.12949 0.00105 15 1PY -0.13897 -0.10856 -0.14991 -0.00246 0.02607 16 1PZ 0.01648 -0.17909 0.02864 -0.14748 -0.08356 17 5 C 1S -0.01828 0.03955 0.19301 -0.01348 -0.02307 18 1PX -0.04779 0.23646 0.11299 0.14661 0.08081 19 1PY -0.28357 -0.08088 0.16650 0.12186 0.04781 20 1PZ -0.07510 0.14077 0.09513 -0.23368 -0.02979 21 6 C 1S -0.03648 -0.00766 -0.17486 -0.06120 -0.00609 22 1PX -0.22726 0.10983 -0.11768 0.16748 0.13203 23 1PY 0.06178 0.28154 0.06600 -0.15743 0.02339 24 1PZ -0.28953 0.01542 -0.11357 -0.10308 0.06968 25 7 H 1S -0.25599 0.00457 0.18663 0.09675 0.01603 26 8 H 1S -0.18309 0.13288 -0.21991 -0.04619 0.00621 27 9 H 1S -0.19001 0.05843 0.24551 0.05365 0.02822 28 10 H 1S -0.26141 0.04548 -0.20119 0.00091 0.09912 29 11 O 1S -0.01917 0.01876 0.01056 0.07729 -0.27960 30 1PX -0.04304 -0.02173 0.09484 -0.35209 0.14718 31 1PY 0.00076 -0.09388 0.04988 -0.12180 0.44506 32 1PZ 0.11259 0.08141 -0.06729 0.31405 0.23426 33 12 O 1S 0.05420 -0.05666 0.06649 -0.01986 0.32934 34 1PX 0.03779 -0.06765 0.08659 -0.14338 0.46854 35 1PY -0.00906 -0.01367 0.00536 0.08993 -0.08442 36 1PZ 0.05640 0.04242 0.01207 0.28327 0.27561 37 13 S 1S -0.03980 0.01464 -0.05429 0.04496 -0.03075 38 1PX -0.04311 0.01584 -0.01110 -0.15446 -0.31548 39 1PY -0.02558 -0.00104 -0.02654 0.13768 -0.21856 40 1PZ 0.08306 0.09426 -0.03990 0.40364 0.03316 41 1D 0 -0.00112 0.00428 0.00386 0.00715 0.00132 42 1D+1 -0.00599 -0.00171 0.00068 0.00764 -0.00198 43 1D-1 -0.01165 -0.01060 0.01469 -0.03242 0.01049 44 1D+2 0.00074 -0.00161 -0.01601 0.02113 -0.06241 45 1D-2 0.00376 -0.00701 0.00307 0.00928 0.02639 46 14 C 1S 0.08674 -0.02375 -0.04522 0.00238 -0.00291 47 1PX -0.24181 -0.08526 0.26962 0.09183 -0.04323 48 1PY 0.04309 0.32962 0.12918 0.01928 -0.04107 49 1PZ -0.12035 0.01159 0.21532 -0.05496 -0.04934 50 15 H 1S 0.18206 0.19428 -0.08890 -0.02089 0.00253 51 16 H 1S 0.09918 -0.17419 -0.21837 -0.01787 0.04720 52 17 C 1S 0.09157 -0.04169 0.03573 0.00313 0.00111 53 1PX -0.16705 -0.21123 -0.15481 0.03833 0.01457 54 1PY 0.20038 -0.20027 0.29379 0.09837 -0.04724 55 1PZ -0.07020 -0.18035 -0.02997 -0.07152 -0.04892 56 18 H 1S 0.09919 -0.22007 0.15000 0.04983 -0.03671 57 19 H 1S 0.18299 0.14887 0.13758 0.01348 0.00470 16 17 18 19 20 O O O O O Eigenvalues -- -0.54320 -0.52857 -0.52308 -0.51395 -0.49346 1 1 C 1S -0.00399 0.04318 0.04275 -0.05255 -0.00831 2 1PX 0.02393 -0.19213 -0.03103 -0.06378 -0.13913 3 1PY -0.14990 0.21377 0.12087 0.15716 -0.31774 4 1PZ 0.12847 -0.16420 -0.03314 -0.10279 -0.18865 5 2 C 1S 0.03127 0.05455 -0.02326 0.08383 -0.06200 6 1PX -0.10553 0.09209 0.05137 0.07659 0.13692 7 1PY 0.04864 0.34473 -0.11042 -0.09624 0.02809 8 1PZ -0.06284 0.28335 0.00706 -0.00319 0.22265 9 3 C 1S 0.01903 0.02920 -0.07487 -0.00095 0.04944 10 1PX 0.27579 0.09318 -0.18726 -0.11857 -0.01508 11 1PY 0.05510 -0.09858 -0.03129 0.07716 0.11933 12 1PZ 0.10555 0.08299 -0.20560 -0.07329 0.09466 13 4 C 1S 0.01037 -0.05047 -0.03802 -0.03354 0.05031 14 1PX 0.12181 -0.16656 -0.06679 0.10684 -0.09136 15 1PY -0.24690 0.16730 0.24399 0.03262 -0.09911 16 1PZ -0.03782 -0.08901 -0.09778 0.05976 -0.02052 17 5 C 1S 0.02849 -0.06389 0.01395 -0.07452 -0.08523 18 1PX -0.05449 0.20931 0.11187 -0.08600 0.03576 19 1PY 0.10258 0.36968 -0.17069 0.01463 -0.26720 20 1PZ -0.04478 0.14802 0.00885 -0.06122 0.05998 21 6 C 1S -0.01744 -0.02649 0.03967 0.06265 -0.00676 22 1PX 0.07429 0.10957 -0.16226 0.05706 0.13524 23 1PY -0.03830 -0.11625 0.05861 -0.08241 0.33359 24 1PZ 0.17461 0.13640 -0.23244 0.07900 0.13228 25 7 H 1S 0.12406 -0.19648 -0.06992 -0.16970 0.11644 26 8 H 1S 0.03071 -0.30558 0.04218 0.08342 -0.16610 27 9 H 1S 0.05443 0.28532 -0.06716 -0.06137 -0.18543 28 10 H 1S 0.12171 0.11752 -0.19258 0.11071 0.13289 29 11 O 1S 0.04124 0.04935 0.02354 -0.02953 0.05257 30 1PX -0.24505 -0.07066 -0.23615 -0.05107 -0.07792 31 1PY 0.20637 -0.00012 0.23569 0.08020 0.01667 32 1PZ -0.25931 -0.00352 -0.16981 0.01779 0.00291 33 12 O 1S 0.06832 -0.03020 0.10849 0.04100 -0.00728 34 1PX 0.06407 -0.06425 0.10831 0.06550 -0.09033 35 1PY 0.30959 0.09767 0.39259 0.07953 0.17825 36 1PZ -0.16144 -0.03141 -0.03956 -0.03510 0.10878 37 13 S 1S 0.08905 0.00160 0.09575 0.03347 0.01036 38 1PX -0.10960 0.02040 -0.18652 -0.05832 -0.03853 39 1PY 0.28233 0.08179 0.28472 0.04587 0.10353 40 1PZ -0.22765 -0.01773 -0.13090 -0.05520 0.06717 41 1D 0 -0.00346 -0.00757 0.00443 -0.00641 0.00121 42 1D+1 0.00623 0.00943 0.00774 -0.00517 0.02398 43 1D-1 0.02733 0.00475 0.02672 0.00132 0.00900 44 1D+2 0.03758 0.00881 0.01627 0.00153 0.00406 45 1D-2 0.05026 0.02061 0.06897 0.01821 0.03647 46 14 C 1S -0.00935 0.01464 -0.00022 0.03645 0.02952 47 1PX -0.23934 -0.10482 0.22178 0.02757 0.00455 48 1PY 0.07631 -0.00405 -0.06079 0.49802 -0.24982 49 1PZ -0.15172 -0.02861 0.05478 0.11650 -0.00129 50 15 H 1S 0.16930 0.05444 -0.13958 0.25089 -0.14729 51 16 H 1S 0.05202 0.03487 -0.03350 -0.33057 0.17425 52 17 C 1S -0.00896 -0.01342 0.02047 -0.03627 0.02610 53 1PX -0.17559 0.09291 0.06004 0.30119 0.21372 54 1PY 0.18299 -0.18828 -0.23859 0.23547 0.15628 55 1PZ -0.12407 0.01940 -0.06795 0.23528 0.20884 56 18 H 1S 0.03510 -0.08726 -0.14441 0.26360 0.22502 57 19 H 1S 0.16970 -0.08702 -0.02877 -0.24944 -0.20022 21 22 23 24 25 O O O O O Eigenvalues -- -0.47495 -0.45609 -0.44291 -0.43681 -0.42783 1 1 C 1S -0.01458 0.03314 -0.01344 -0.00620 -0.02084 2 1PX -0.16521 0.12046 0.05912 0.16307 0.05971 3 1PY 0.01395 -0.16883 -0.12922 0.15669 -0.14412 4 1PZ 0.18356 0.23167 -0.02298 0.06738 -0.01456 5 2 C 1S 0.01993 0.01066 -0.01494 -0.01507 0.03053 6 1PX -0.23118 -0.22257 0.10437 0.00502 -0.14002 7 1PY -0.07395 0.19893 0.15788 -0.15407 0.17754 8 1PZ 0.09819 -0.14931 -0.07401 -0.16568 0.03987 9 3 C 1S -0.03359 0.05652 -0.02746 0.04256 0.02115 10 1PX -0.16452 0.22145 -0.08983 0.00444 0.05463 11 1PY -0.13928 -0.14821 -0.17158 0.21055 -0.25173 12 1PZ 0.23737 0.06176 0.00734 0.21398 0.00871 13 4 C 1S -0.00612 -0.06127 -0.02208 0.01326 -0.01418 14 1PX -0.06495 -0.22556 -0.06019 -0.28327 0.17895 15 1PY 0.01368 0.13464 0.07832 -0.20012 0.16899 16 1PZ 0.24359 -0.06521 0.34036 0.00652 -0.09164 17 5 C 1S -0.01976 -0.01326 0.00867 -0.02675 0.02752 18 1PX -0.14072 0.19454 -0.26103 0.16007 0.07359 19 1PY 0.01735 -0.14315 -0.03981 0.12484 -0.13808 20 1PZ 0.01311 0.23409 0.14435 0.15358 -0.21448 21 6 C 1S 0.00463 -0.02611 -0.01699 -0.00131 -0.00770 22 1PX -0.10704 -0.18437 -0.06417 -0.08178 0.16620 23 1PY -0.06388 0.15025 0.08152 -0.13229 0.10441 24 1PZ 0.12449 -0.16819 0.15951 -0.14375 -0.08527 25 7 H 1S -0.01981 0.23200 0.09714 -0.04716 0.10720 26 8 H 1S 0.04811 -0.02577 -0.10485 0.18211 -0.10834 27 9 H 1S -0.03563 0.02010 -0.07081 0.17494 -0.12321 28 10 H 1S 0.02241 -0.23086 0.04922 -0.13791 0.03604 29 11 O 1S 0.07087 -0.01113 -0.03765 -0.02213 0.02350 30 1PX 0.04851 -0.13839 -0.22902 0.24853 0.47754 31 1PY 0.05041 0.10359 0.07690 -0.09785 -0.29898 32 1PZ -0.06785 -0.04913 0.53965 0.27578 0.07852 33 12 O 1S -0.00422 -0.01087 -0.00066 0.01534 0.00273 34 1PX -0.21949 -0.05856 0.04099 0.09753 0.12730 35 1PY 0.23925 -0.16028 0.11751 0.40684 0.40471 36 1PZ 0.55814 0.05426 -0.33924 -0.09584 -0.08326 37 13 S 1S 0.00270 -0.02062 -0.00720 0.01664 0.01232 38 1PX -0.08660 0.00394 -0.01528 0.00455 0.05641 39 1PY 0.08462 -0.05136 -0.00995 0.03223 0.04644 40 1PZ 0.24973 0.01665 -0.00863 -0.00758 0.00254 41 1D 0 0.03016 0.00490 -0.08666 -0.03037 0.00458 42 1D+1 0.09322 0.03079 -0.04973 -0.04720 -0.07489 43 1D-1 0.04330 -0.00408 -0.05001 0.00556 0.01912 44 1D+2 -0.03641 0.03541 0.03629 -0.07986 -0.11772 45 1D-2 0.05001 -0.00882 0.08144 0.07421 0.02042 46 14 C 1S -0.01249 -0.03211 0.01518 -0.02629 -0.00419 47 1PX -0.11481 -0.19049 0.02262 -0.12887 -0.05487 48 1PY 0.06269 0.20272 0.05492 -0.13999 0.13502 49 1PZ 0.20472 -0.08293 0.10160 0.03202 0.03209 50 15 H 1S 0.06509 0.20111 0.02787 -0.05497 0.11382 51 16 H 1S -0.07942 -0.08171 -0.07364 0.11817 -0.10161 52 17 C 1S -0.00518 0.03385 0.00561 -0.01273 0.02341 53 1PX -0.16887 0.21385 -0.21011 0.00687 0.09399 54 1PY -0.08088 -0.10086 -0.12744 0.08612 -0.07128 55 1PZ 0.07272 0.16903 0.13240 0.21266 -0.16205 56 18 H 1S -0.07957 0.06087 -0.10420 0.13181 -0.06944 57 19 H 1S 0.07411 -0.19136 0.08140 -0.10525 0.02338 26 27 28 29 30 O O O O V Eigenvalues -- -0.40486 -0.37740 -0.34888 -0.31602 -0.03248 1 1 C 1S -0.02665 0.00559 0.00819 -0.00546 0.01187 2 1PX 0.23349 0.28824 -0.17275 0.32780 -0.13245 3 1PY 0.00217 0.01112 -0.01975 0.01941 -0.02407 4 1PZ -0.16468 -0.27260 0.13700 -0.22956 0.07976 5 2 C 1S 0.00210 0.04167 -0.01572 0.02305 0.03286 6 1PX 0.00812 0.18338 0.00644 0.26637 0.31985 7 1PY 0.02546 0.13810 0.02233 0.12016 0.12979 8 1PZ -0.01974 -0.12629 0.01195 -0.21432 -0.25683 9 3 C 1S -0.00289 0.02476 -0.00387 0.01958 -0.00336 10 1PX -0.20769 0.16879 0.02721 -0.06404 0.11400 11 1PY -0.12043 -0.01900 0.02189 -0.04899 0.03800 12 1PZ 0.36620 -0.24814 -0.05658 0.13910 -0.20337 13 4 C 1S 0.00390 0.00088 -0.02334 -0.00918 -0.02445 14 1PX -0.08977 -0.13899 -0.09343 0.10561 0.10728 15 1PY -0.00371 -0.02126 -0.00847 0.03634 0.05138 16 1PZ 0.16888 0.31497 0.06285 -0.13282 -0.19755 17 5 C 1S 0.01909 -0.00135 -0.02854 -0.03688 0.03687 18 1PX 0.18948 -0.09942 -0.00337 -0.26886 0.20577 19 1PY -0.02734 0.01300 -0.00767 0.02934 -0.02318 20 1PZ -0.27376 0.06280 0.04020 0.35419 -0.26600 21 6 C 1S -0.01850 -0.01989 -0.00243 0.00564 0.00274 22 1PX 0.33927 0.15440 -0.16081 -0.16833 -0.29094 23 1PY -0.02589 0.00645 0.00385 0.04088 0.02711 24 1PZ -0.25927 -0.09915 0.15353 0.12056 0.27415 25 7 H 1S 0.00961 0.01239 0.00487 0.03019 0.01639 26 8 H 1S -0.00800 -0.04948 -0.02760 -0.01479 -0.00474 27 9 H 1S -0.02838 -0.00764 -0.00859 0.01684 -0.01278 28 10 H 1S 0.02629 0.01737 0.00284 -0.02857 0.01297 29 11 O 1S 0.01248 -0.05661 0.01145 -0.05842 -0.05784 30 1PX -0.17234 0.19219 -0.05010 0.02512 0.10321 31 1PY -0.00701 0.02505 -0.45193 -0.05878 0.03102 32 1PZ -0.20167 -0.27411 0.00237 -0.06249 -0.14530 33 12 O 1S 0.02185 0.00200 0.02029 0.00297 0.01021 34 1PX 0.14862 -0.03303 0.42513 0.02192 -0.03452 35 1PY -0.21126 0.10380 -0.18047 0.00053 0.05456 36 1PZ -0.10606 0.25721 0.10666 0.25058 -0.04033 37 13 S 1S 0.08470 0.02450 0.46845 0.13457 -0.06250 38 1PX -0.06614 0.03914 -0.16947 0.00549 -0.00467 39 1PY 0.06356 -0.02187 0.25783 0.03516 -0.13084 40 1PZ -0.03468 -0.11485 -0.00859 -0.18497 0.03906 41 1D 0 0.04167 0.04873 0.11009 0.04121 0.00578 42 1D+1 -0.03693 0.05133 -0.13672 0.02998 0.00726 43 1D-1 -0.01968 0.04325 -0.09569 -0.01002 0.05125 44 1D+2 0.02811 -0.04923 -0.10949 -0.04439 0.01604 45 1D-2 -0.07887 -0.00328 -0.21683 -0.04191 0.01008 46 14 C 1S -0.00128 0.00390 -0.00020 0.00816 0.01345 47 1PX -0.20482 0.16796 0.04913 -0.15350 -0.18998 48 1PY -0.07074 0.08248 0.01412 -0.06688 -0.08570 49 1PZ 0.36482 -0.29633 -0.09002 0.29289 0.37454 50 15 H 1S 0.01004 0.01628 -0.00499 -0.00015 -0.00468 51 16 H 1S -0.01160 -0.01298 0.00516 -0.00077 -0.00061 52 17 C 1S 0.00894 -0.00263 0.00148 -0.00280 0.00949 53 1PX -0.09873 -0.24099 -0.07119 0.20535 -0.20567 54 1PY -0.05141 -0.07547 -0.02695 0.06155 -0.07229 55 1PZ 0.14831 0.32251 0.13052 -0.33117 0.32285 56 18 H 1S -0.01230 -0.02042 0.00622 -0.00954 0.00175 57 19 H 1S 0.00425 0.02132 -0.01207 0.00864 -0.00701 31 32 33 34 35 V V V V V Eigenvalues -- -0.01454 0.01539 0.02586 0.04650 0.08156 1 1 C 1S -0.01025 -0.01394 -0.02255 0.02776 0.01063 2 1PX 0.19341 0.24161 0.01059 -0.27156 -0.22632 3 1PY 0.01031 0.02202 -0.01024 -0.01944 0.00443 4 1PZ -0.17074 -0.18391 0.01904 0.19623 0.23720 5 2 C 1S 0.00172 -0.00800 0.03155 0.02568 0.02757 6 1PX -0.02409 -0.13479 0.24417 0.21284 0.25949 7 1PY -0.01633 -0.07113 0.09834 0.10214 0.12145 8 1PZ 0.02916 0.12230 -0.18633 -0.19724 -0.20100 9 3 C 1S 0.01692 0.01834 -0.00242 -0.00085 -0.01030 10 1PX -0.01808 -0.00422 -0.21128 0.13383 -0.19492 11 1PY -0.03513 -0.04418 -0.08355 0.06739 -0.03563 12 1PZ 0.06050 0.03631 0.37170 -0.23187 0.35590 13 4 C 1S -0.02765 -0.00791 -0.02910 -0.01490 0.00779 14 1PX -0.07303 0.09982 -0.16628 -0.22944 0.24211 15 1PY -0.00572 0.02638 -0.03479 -0.04872 0.08395 16 1PZ 0.03000 -0.20096 0.21497 0.36536 -0.26135 17 5 C 1S -0.03536 -0.00767 0.05859 -0.00486 -0.05995 18 1PX -0.08646 0.01113 0.27632 -0.03748 -0.13927 19 1PY 0.01739 -0.00443 -0.03623 -0.00783 0.02824 20 1PZ 0.09921 -0.00682 -0.35601 0.05635 0.24158 21 6 C 1S -0.01507 0.02689 -0.00922 -0.02949 -0.01598 22 1PX -0.16623 -0.15242 -0.26624 0.19641 0.23185 23 1PY -0.02222 0.01013 0.00649 -0.01584 0.04424 24 1PZ 0.16761 0.11779 0.25654 -0.15392 -0.18832 25 7 H 1S -0.00105 0.00010 0.02336 -0.00171 0.01257 26 8 H 1S 0.00147 0.00196 0.01608 0.01215 0.03897 27 9 H 1S -0.01075 -0.00634 -0.00522 -0.00983 -0.01050 28 10 H 1S -0.00494 -0.01338 0.01714 0.01507 -0.01366 29 11 O 1S 0.00041 0.10617 -0.01495 0.02240 -0.07602 30 1PX 0.07572 0.29442 0.05344 0.25767 0.06554 31 1PY 0.04497 0.04078 0.04429 0.04066 -0.10454 32 1PZ -0.34748 0.15884 0.01177 -0.03266 -0.09266 33 12 O 1S -0.00447 0.09327 0.01682 0.06286 0.07842 34 1PX 0.12647 -0.20367 -0.06148 -0.10310 -0.12254 35 1PY 0.06024 -0.30963 -0.03100 -0.15514 0.02658 36 1PZ -0.35201 -0.06438 0.04027 -0.10637 -0.08067 37 13 S 1S 0.03216 -0.15530 -0.06180 -0.08406 -0.00619 38 1PX -0.20358 -0.30307 0.00516 -0.25181 -0.30089 39 1PY -0.09921 0.54289 0.02628 0.28166 -0.09778 40 1PZ 0.70332 -0.07555 -0.13869 0.08627 0.01294 41 1D 0 -0.01494 -0.13241 -0.00114 -0.07735 -0.02644 42 1D+1 -0.04779 0.08815 0.02223 0.06505 0.05272 43 1D-1 0.05956 0.02722 0.02870 0.04975 -0.00041 44 1D+2 0.02025 0.03323 0.01126 0.01332 0.10288 45 1D-2 -0.01424 0.03313 0.02013 0.02644 -0.03320 46 14 C 1S -0.00724 -0.00925 0.00796 0.00765 0.01963 47 1PX 0.03687 0.00880 0.20744 -0.10086 0.14598 48 1PY 0.01931 0.00766 0.08193 -0.04385 0.05452 49 1PZ -0.08871 -0.04058 -0.35161 0.19651 -0.20504 50 15 H 1S 0.00539 0.00977 -0.00592 -0.00617 -0.01242 51 16 H 1S -0.00158 -0.00560 0.00331 0.00347 0.00955 52 17 C 1S 0.00279 -0.00090 0.01926 0.00031 -0.00923 53 1PX 0.05190 -0.12624 0.15733 0.18589 -0.12811 54 1PY 0.01028 -0.03809 0.02071 0.05483 -0.02495 55 1PZ -0.07259 0.19137 -0.21412 -0.28111 0.18876 56 18 H 1S 0.00225 0.00496 -0.00083 -0.00616 -0.01178 57 19 H 1S -0.00756 -0.00331 -0.00922 0.00145 0.01551 36 37 38 39 40 V V V V V Eigenvalues -- 0.09955 0.13285 0.13511 0.14898 0.16321 1 1 C 1S 0.01570 -0.00408 0.01450 -0.07182 0.15963 2 1PX -0.09107 0.01754 0.11595 -0.10696 0.20026 3 1PY 0.00994 0.08325 0.08479 -0.19478 0.37834 4 1PZ 0.08952 -0.03232 0.07669 -0.08482 0.29423 5 2 C 1S 0.02198 0.22394 -0.02751 -0.24079 -0.06858 6 1PX 0.15988 -0.26268 0.02667 0.16545 0.18138 7 1PY 0.07041 0.36544 -0.02482 -0.26530 -0.09076 8 1PZ -0.12571 -0.06099 0.14658 0.00628 0.21272 9 3 C 1S 0.01393 -0.08063 0.23206 0.40783 0.04380 10 1PX -0.04584 -0.21880 0.24462 0.24340 0.09761 11 1PY 0.00967 0.50266 0.35211 -0.03423 -0.19411 12 1PZ 0.12741 -0.01681 0.15961 0.15811 -0.02125 13 4 C 1S 0.00954 -0.21667 -0.09409 -0.40270 -0.02498 14 1PX 0.12598 -0.17965 0.37739 -0.16015 -0.18351 15 1PY 0.05013 0.26561 0.33320 0.24497 -0.03841 16 1PZ -0.09108 -0.07945 0.35850 -0.08601 -0.09348 17 5 C 1S -0.02722 0.11630 -0.11644 0.14794 0.01657 18 1PX -0.03751 -0.24189 0.28674 -0.30741 -0.13844 19 1PY 0.01140 0.11550 0.04055 0.05012 0.25556 20 1PZ 0.07617 -0.18636 0.13909 -0.18933 -0.14725 21 6 C 1S -0.00396 0.00056 -0.01281 0.12196 -0.12848 22 1PX 0.07231 -0.03336 0.02454 -0.09514 0.10414 23 1PY 0.03017 0.14693 0.08737 -0.11462 0.54801 24 1PZ -0.05777 -0.04625 0.11082 -0.17349 0.08905 25 7 H 1S 0.00756 0.14917 -0.01289 -0.07819 0.03519 26 8 H 1S 0.03867 0.04685 0.13336 0.01889 0.16521 27 9 H 1S -0.02790 -0.06190 -0.15990 0.02861 -0.16710 28 10 H 1S -0.00939 0.09373 -0.12307 0.12631 -0.01077 29 11 O 1S 0.15063 0.00020 -0.00406 0.00005 0.00019 30 1PX 0.07771 0.01068 -0.01300 -0.01069 -0.01133 31 1PY 0.33874 -0.00139 -0.02102 0.00050 -0.00257 32 1PZ 0.01850 -0.00374 0.00358 0.00976 0.00179 33 12 O 1S -0.16162 0.00212 0.00729 -0.00054 -0.00027 34 1PX 0.28856 -0.00615 -0.01097 -0.00166 0.00017 35 1PY -0.13274 -0.00086 0.00830 0.00167 0.00463 36 1PZ 0.04774 0.00089 -0.00453 0.00782 0.00099 37 13 S 1S -0.00925 -0.00448 0.00361 0.00024 0.00202 38 1PX 0.53235 -0.00239 -0.02722 0.00704 0.00144 39 1PY 0.37542 0.00224 -0.02088 -0.00300 -0.00911 40 1PZ 0.24869 -0.00513 -0.00725 -0.01227 -0.00059 41 1D 0 -0.01160 -0.00038 0.00345 0.00160 0.00134 42 1D+1 -0.05470 -0.00147 0.00252 -0.00480 -0.00324 43 1D-1 0.08755 0.00406 -0.00868 -0.00510 -0.00158 44 1D+2 -0.26966 -0.00189 0.01466 0.00257 0.00404 45 1D-2 0.12006 -0.00278 -0.01117 0.00164 -0.00507 46 14 C 1S 0.01073 -0.04172 0.02680 -0.08367 0.00120 47 1PX 0.04874 -0.09125 0.07853 -0.03163 0.01892 48 1PY 0.01818 0.08757 0.05162 -0.00208 -0.05003 49 1PZ -0.05231 -0.02794 0.08284 -0.03062 0.01318 50 15 H 1S -0.00624 -0.16732 -0.02405 0.06702 0.07671 51 16 H 1S 0.01000 0.12615 0.13219 0.06022 -0.05302 52 17 C 1S -0.00471 -0.04938 0.01954 0.06789 -0.01265 53 1PX -0.04776 -0.07694 0.08226 0.00794 -0.03475 54 1PY -0.00536 0.10940 0.04402 -0.03122 0.01337 55 1PZ 0.07411 -0.02621 0.04202 0.01299 -0.03637 56 18 H 1S -0.01247 -0.02383 -0.17680 -0.05714 0.04392 57 19 H 1S 0.01369 -0.07481 0.14304 -0.06074 -0.06393 41 42 43 44 45 V V V V V Eigenvalues -- 0.17323 0.18679 0.19422 0.20345 0.20897 1 1 C 1S 0.13356 -0.33517 -0.11806 0.14826 -0.17744 2 1PX -0.24352 0.11587 -0.03142 -0.01261 0.04915 3 1PY 0.04088 -0.22857 0.06040 0.00476 -0.01953 4 1PZ -0.30803 0.17096 -0.05601 -0.04228 0.06921 5 2 C 1S -0.25563 0.32571 -0.08454 -0.11238 -0.06421 6 1PX -0.16809 0.14785 -0.03693 -0.04871 0.14454 7 1PY -0.04244 -0.09088 0.13172 0.00758 0.21848 8 1PZ -0.27279 0.15869 0.06808 -0.06133 0.26936 9 3 C 1S 0.07461 -0.14797 -0.34954 -0.09785 0.13379 10 1PX -0.05559 0.12762 0.31181 0.16468 -0.17250 11 1PY -0.07398 -0.00519 0.04352 -0.04200 0.01065 12 1PZ -0.02534 0.05373 0.17028 0.09887 -0.11953 13 4 C 1S 0.21118 0.16479 -0.11097 0.31974 0.07425 14 1PX 0.06166 -0.12152 0.03610 -0.21455 -0.01839 15 1PY 0.04463 0.12820 -0.13996 0.38025 0.09663 16 1PZ 0.08461 -0.02583 0.00404 -0.08218 0.00971 17 5 C 1S -0.34437 -0.16966 -0.18247 0.16342 -0.22471 18 1PX 0.07836 -0.05801 -0.07469 0.07797 -0.08635 19 1PY 0.36344 0.21013 -0.04624 -0.16584 -0.23520 20 1PZ -0.05230 -0.10674 -0.07104 0.08936 -0.09603 21 6 C 1S 0.26146 0.43871 -0.07520 -0.24082 0.02716 22 1PX -0.18758 -0.03696 -0.17255 -0.01251 -0.02366 23 1PY 0.28566 0.02829 0.05875 -0.11606 -0.00286 24 1PZ -0.20133 -0.07102 -0.19318 0.01959 -0.02341 25 7 H 1S 0.15227 -0.01100 0.18938 -0.10710 0.08317 26 8 H 1S -0.01925 -0.22571 0.19167 0.05009 0.36120 27 9 H 1S -0.05079 0.02860 0.23713 -0.04781 0.41337 28 10 H 1S 0.08489 -0.27839 0.29979 0.16773 0.00194 29 11 O 1S -0.00290 -0.00040 -0.00075 -0.00034 -0.00034 30 1PX -0.00493 0.00417 0.00547 -0.00206 -0.00063 31 1PY -0.00737 0.00339 -0.00341 -0.00050 0.00134 32 1PZ 0.00666 -0.01038 -0.00645 0.00592 -0.00671 33 12 O 1S 0.00190 -0.00052 -0.00023 0.00089 -0.00075 34 1PX 0.00065 0.00310 -0.00025 -0.00300 0.00141 35 1PY 0.00143 -0.00057 -0.00040 0.00038 -0.00023 36 1PZ -0.00530 -0.00231 -0.00209 0.00125 -0.00183 37 13 S 1S 0.00507 0.00236 -0.00381 -0.00068 -0.00190 38 1PX -0.01481 -0.00204 0.00100 -0.00002 0.00134 39 1PY -0.00538 -0.00023 0.00362 -0.00125 0.00109 40 1PZ 0.00840 0.00982 0.00256 -0.00802 0.00320 41 1D 0 -0.00872 -0.00225 -0.00137 0.00578 0.00209 42 1D+1 0.00745 0.00806 -0.00539 -0.00184 -0.00298 43 1D-1 -0.00467 0.00893 -0.00583 -0.00409 -0.00691 44 1D+2 -0.00020 -0.00451 0.00007 0.00147 0.00176 45 1D-2 -0.00377 -0.00156 -0.00274 0.00218 0.00032 46 14 C 1S -0.06857 0.12168 0.20486 0.06072 -0.07279 47 1PX -0.06426 0.15189 0.40477 0.19370 -0.16724 48 1PY -0.06000 0.01296 0.04770 -0.09470 -0.23713 49 1PZ -0.05817 0.09245 0.24359 0.08085 -0.13914 50 15 H 1S 0.06239 0.00242 0.07729 0.16814 0.11126 51 16 H 1S -0.05705 0.01015 0.09466 -0.04681 -0.24942 52 17 C 1S -0.10848 -0.12682 0.05620 -0.18394 -0.06871 53 1PX -0.00500 -0.10409 0.06879 -0.23049 0.10576 54 1PY 0.13894 0.19238 -0.16750 0.45998 0.17360 55 1PZ 0.00799 -0.04586 0.01316 -0.06645 0.10169 56 18 H 1S -0.04961 -0.01063 0.06288 -0.12447 -0.18386 57 19 H 1S 0.09126 -0.03494 0.02652 -0.13752 0.17863 46 47 48 49 50 V V V V V Eigenvalues -- 0.21056 0.21231 0.21663 0.22042 0.22215 1 1 C 1S 0.04562 0.03150 0.18891 -0.03584 -0.02231 2 1PX -0.09351 -0.12142 -0.03387 0.06168 0.05212 3 1PY -0.04469 -0.01369 0.14546 -0.22682 0.03273 4 1PZ -0.13073 -0.16271 -0.02866 0.04988 0.07482 5 2 C 1S -0.30122 -0.11559 0.01766 -0.06300 0.11121 6 1PX 0.02092 -0.10165 -0.08954 0.08173 0.02471 7 1PY 0.18134 0.16930 -0.15183 0.20707 -0.06729 8 1PZ 0.07768 -0.05589 -0.18720 0.16701 0.00391 9 3 C 1S 0.01361 -0.11745 -0.01758 -0.04137 0.14756 10 1PX 0.04836 0.04353 0.01201 -0.12804 -0.10217 11 1PY -0.13319 0.13304 -0.03638 -0.12242 0.10583 12 1PZ -0.00628 0.06425 0.01509 -0.10842 -0.03642 13 4 C 1S 0.09118 -0.14313 -0.01571 0.09583 0.03092 14 1PX 0.00636 -0.05353 -0.08809 -0.09294 0.11875 15 1PY 0.05759 -0.04505 0.02662 -0.06537 0.18235 16 1PZ 0.02385 -0.04655 -0.05608 -0.07195 0.11344 17 5 C 1S -0.08504 0.18302 -0.11121 0.13128 -0.14308 18 1PX -0.01848 -0.04894 -0.16147 0.07254 0.03025 19 1PY -0.06703 0.08918 -0.24078 0.17958 -0.11258 20 1PZ -0.03471 -0.01373 -0.14063 0.06985 -0.00076 21 6 C 1S 0.18097 0.20629 0.00101 0.03242 -0.07594 22 1PX 0.14027 0.20549 0.19436 -0.10861 -0.05675 23 1PY -0.02820 -0.09930 0.12495 -0.08408 0.04895 24 1PZ 0.15728 0.21455 0.20965 -0.11665 -0.05291 25 7 H 1S -0.00068 0.06119 -0.00258 -0.18963 0.00358 26 8 H 1S 0.37973 0.15430 -0.22763 0.25675 -0.11767 27 9 H 1S 0.13467 -0.17930 0.35444 -0.26898 0.15326 28 10 H 1S -0.30812 -0.39321 -0.23428 0.10921 0.10996 29 11 O 1S -0.00172 -0.00160 0.00112 -0.00170 0.00080 30 1PX -0.00396 0.00114 0.00190 -0.00063 0.00057 31 1PY -0.00343 -0.00199 0.00068 0.00002 0.00131 32 1PZ 0.00514 0.00542 0.00151 0.00098 -0.00371 33 12 O 1S 0.00025 0.00090 -0.00069 0.00064 -0.00028 34 1PX -0.00056 -0.00316 0.00135 -0.00188 0.00166 35 1PY 0.00112 0.00110 -0.00192 0.00161 -0.00066 36 1PZ 0.00202 0.00494 -0.00037 0.00141 -0.00349 37 13 S 1S 0.00111 0.00010 -0.00098 0.00046 -0.00050 38 1PX -0.00029 0.00195 0.00123 0.00015 -0.00215 39 1PY -0.00220 -0.00182 0.00131 -0.00234 0.00020 40 1PZ -0.00257 -0.00712 0.00252 -0.00355 0.00510 41 1D 0 -0.00153 -0.00043 -0.00537 0.00343 -0.00058 42 1D+1 -0.00314 -0.00357 -0.00293 0.00129 0.00373 43 1D-1 -0.00748 0.00226 0.00085 0.00098 0.00003 44 1D+2 0.00231 0.00010 -0.00106 -0.00006 -0.00107 45 1D-2 -0.00328 -0.00418 0.00298 -0.00265 0.00178 46 14 C 1S 0.03384 -0.04128 -0.22762 -0.32380 -0.29381 47 1PX -0.06507 0.22501 0.14087 0.07766 0.04572 48 1PY 0.30873 -0.36741 0.17320 0.17742 -0.14556 49 1PZ 0.03705 0.03872 0.11446 0.08879 -0.00705 50 15 H 1S -0.26485 0.42397 0.10910 0.12697 0.32281 51 16 H 1S 0.21104 -0.19979 0.37939 0.40311 0.10271 52 17 C 1S 0.00469 -0.02122 -0.07697 -0.20784 -0.26543 53 1PX -0.27089 0.06282 0.17459 0.16432 -0.24397 54 1PY -0.03763 -0.11866 0.10438 0.00955 -0.26002 55 1PZ -0.19065 0.01906 0.13572 0.10802 -0.21587 56 18 H 1S 0.19579 0.08865 -0.14813 0.05410 0.53700 57 19 H 1S -0.30422 0.05184 0.23810 0.30714 -0.10934 51 52 53 54 55 V V V V V Eigenvalues -- 0.22663 0.23390 0.27704 0.28693 0.29218 1 1 C 1S -0.41981 0.02081 0.00110 -0.00070 0.00415 2 1PX -0.15245 0.04854 0.00313 0.00075 -0.00115 3 1PY 0.36085 -0.08770 -0.00045 0.00145 -0.00284 4 1PZ -0.10533 0.04892 -0.00163 -0.00206 0.00041 5 2 C 1S 0.01307 0.05413 -0.00721 -0.00425 0.00495 6 1PX 0.11127 -0.00126 -0.01481 -0.00599 0.00522 7 1PY -0.11400 0.06571 0.00166 -0.00389 0.00135 8 1PZ 0.08656 0.02407 0.01390 0.00556 -0.01329 9 3 C 1S 0.07895 -0.00894 -0.00108 0.00197 -0.00049 10 1PX -0.03564 -0.14014 0.00328 -0.00055 -0.00039 11 1PY -0.10542 0.02960 0.00230 -0.00109 0.00021 12 1PZ -0.05477 -0.07728 -0.00193 -0.00100 -0.00048 13 4 C 1S 0.06437 -0.02222 -0.00152 0.00294 0.00141 14 1PX -0.02969 0.12839 0.00020 -0.00139 0.00590 15 1PY 0.01577 -0.17785 0.00086 0.00204 -0.00151 16 1PZ -0.02448 0.05348 -0.00090 0.00489 -0.00312 17 5 C 1S 0.14836 -0.09459 -0.00030 -0.01266 -0.01742 18 1PX 0.07276 0.02475 0.00017 -0.01225 -0.02101 19 1PY -0.00677 0.05279 0.00325 -0.00086 0.01094 20 1PZ 0.09550 0.00593 -0.00371 0.02746 0.02293 21 6 C 1S -0.04514 0.03451 0.00091 0.00158 0.00464 22 1PX 0.02804 -0.04708 -0.00219 0.00605 -0.00025 23 1PY -0.19146 0.05041 0.00180 0.00000 0.00441 24 1PZ 0.02224 -0.05401 0.00238 -0.01167 0.00158 25 7 H 1S 0.65262 -0.10423 -0.00178 0.00162 -0.00352 26 8 H 1S -0.03793 0.00830 0.00044 0.00088 -0.00078 27 9 H 1S -0.14031 0.03270 -0.00047 0.00147 0.00123 28 10 H 1S -0.01158 0.03312 -0.00074 0.00214 -0.00340 29 11 O 1S -0.00074 -0.00013 -0.06188 0.00298 0.05058 30 1PX -0.00210 0.00213 -0.01220 -0.01593 0.08541 31 1PY 0.00334 -0.00074 -0.22308 0.00164 0.10064 32 1PZ -0.00318 -0.00264 -0.04024 0.05443 0.07121 33 12 O 1S -0.00023 -0.00041 -0.06420 0.00237 0.04667 34 1PX -0.00006 0.00198 0.19694 -0.03078 -0.11004 35 1PY 0.00034 -0.00086 -0.11259 -0.00517 -0.02396 36 1PZ 0.00164 -0.00174 0.05679 0.08147 -0.06856 37 13 S 1S -0.00031 0.00105 0.11487 -0.00139 -0.07447 38 1PX 0.00285 -0.00171 0.00906 0.00773 -0.03466 39 1PY 0.00057 0.00188 -0.00842 0.01050 0.06420 40 1PZ -0.00437 0.00445 -0.00786 -0.03923 0.01261 41 1D 0 0.00906 -0.00412 -0.00206 -0.09876 0.91841 42 1D+1 0.00131 0.00335 0.16593 -0.54627 -0.25635 43 1D-1 -0.00110 0.00195 0.20258 0.75810 -0.08650 44 1D+2 0.00252 -0.00153 0.36542 0.25969 0.12730 45 1D-2 0.00498 0.00050 0.81838 -0.18896 0.09849 46 14 C 1S -0.15590 -0.29529 0.00131 -0.00111 -0.00047 47 1PX -0.00850 0.10459 0.00030 -0.00119 0.00039 48 1PY 0.07414 -0.06002 -0.00039 0.00034 0.00002 49 1PZ 0.01584 0.04576 0.00170 -0.00088 0.00039 50 15 H 1S 0.05766 0.32319 -0.00027 -0.00005 0.00049 51 16 H 1S 0.16321 0.18529 -0.00051 0.00018 0.00056 52 17 C 1S 0.02265 0.49100 -0.00076 -0.00112 0.00093 53 1PX -0.02812 -0.12725 0.00022 -0.00029 -0.00101 54 1PY 0.08454 0.12284 -0.00113 0.00220 -0.00089 55 1PZ -0.00062 -0.05713 0.00062 -0.00256 0.00050 56 18 H 1S -0.06241 -0.35194 0.00102 -0.00017 -0.00012 57 19 H 1S -0.04952 -0.47405 0.00090 -0.00061 -0.00072 56 57 V V Eigenvalues -- 0.29814 0.32910 1 1 C 1S 0.00083 0.00130 2 1PX 0.00129 -0.00285 3 1PY 0.00201 -0.00042 4 1PZ -0.00300 0.00121 5 2 C 1S -0.01367 0.01143 6 1PX -0.02039 0.01624 7 1PY -0.00680 0.00812 8 1PZ 0.01731 -0.02068 9 3 C 1S 0.00006 0.00078 10 1PX 0.00248 0.00215 11 1PY -0.00016 0.00033 12 1PZ -0.00037 -0.00232 13 4 C 1S -0.00190 0.00064 14 1PX 0.00176 -0.00218 15 1PY -0.00118 -0.00006 16 1PZ -0.00368 0.00105 17 5 C 1S 0.00335 0.00088 18 1PX -0.00205 0.00022 19 1PY -0.01032 0.00013 20 1PZ -0.01033 -0.00059 21 6 C 1S -0.00247 0.00045 22 1PX 0.00065 -0.00037 23 1PY -0.00100 -0.00036 24 1PZ -0.00119 -0.00127 25 7 H 1S 0.00046 0.00000 26 8 H 1S 0.00365 0.00089 27 9 H 1S 0.00472 -0.00080 28 10 H 1S 0.00201 -0.00008 29 11 O 1S -0.01156 0.08051 30 1PX -0.05638 0.15679 31 1PY -0.05321 0.11279 32 1PZ 0.11917 0.05732 33 12 O 1S -0.01734 -0.10285 34 1PX 0.08120 0.20517 35 1PY 0.02194 0.09587 36 1PZ -0.11860 0.07596 37 13 S 1S 0.02329 0.01369 38 1PX 0.01626 0.17826 39 1PY -0.01028 0.10135 40 1PZ 0.00216 0.06614 41 1D 0 0.30017 -0.03947 42 1D+1 0.71002 0.19010 43 1D-1 0.53543 -0.22577 44 1D+2 -0.11615 0.79333 45 1D-2 -0.24822 -0.34601 46 14 C 1S 0.00095 -0.00010 47 1PX 0.00018 0.00026 48 1PY 0.00043 -0.00020 49 1PZ 0.00001 0.00092 50 15 H 1S -0.00059 0.00038 51 16 H 1S -0.00047 0.00046 52 17 C 1S 0.00112 -0.00027 53 1PX 0.00001 0.00019 54 1PY -0.00134 0.00052 55 1PZ 0.00185 -0.00031 56 18 H 1S -0.00027 -0.00008 57 19 H 1S 0.00020 0.00004 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10446 2 1PX 0.01675 1.10989 3 1PY -0.06532 -0.02334 1.06257 4 1PZ 0.03318 -0.06447 -0.03595 1.05405 5 2 C 1S 0.30210 -0.27380 0.03597 -0.42504 1.12555 6 1PX 0.27952 0.24288 0.06815 -0.65675 -0.03492 7 1PY -0.01654 0.16131 0.13361 -0.08788 -0.05629 8 1PZ 0.40930 -0.67353 -0.02409 -0.11916 -0.02859 9 3 C 1S -0.00421 0.02042 -0.01102 0.01298 0.26505 10 1PX -0.00521 0.01739 -0.00586 0.01910 0.27134 11 1PY 0.00753 -0.02008 0.01606 -0.02179 -0.37136 12 1PZ -0.00020 -0.01485 0.01011 0.00783 0.06899 13 4 C 1S -0.02082 0.00555 -0.01640 -0.00410 -0.01066 14 1PX -0.00987 -0.00546 -0.01718 -0.01519 0.00668 15 1PY 0.01127 0.00176 0.00485 -0.00992 0.01393 16 1PZ -0.00806 0.04904 -0.00280 -0.04234 0.00643 17 5 C 1S 0.00038 -0.00043 -0.01235 0.00302 -0.02500 18 1PX 0.00342 -0.04308 -0.00733 0.03779 -0.00935 19 1PY 0.01393 0.01514 0.03115 0.01175 0.01586 20 1PZ 0.00273 0.05578 -0.01736 -0.03358 0.02461 21 6 C 1S 0.27819 0.13332 0.41644 0.21108 0.00315 22 1PX -0.18284 0.25484 -0.21362 -0.31512 0.01440 23 1PY -0.40947 -0.18706 -0.45116 -0.28769 -0.00117 24 1PZ -0.18126 -0.29407 -0.24918 0.14128 -0.00532 25 7 H 1S 0.57339 0.30170 -0.68806 0.25104 -0.01679 26 8 H 1S -0.02029 0.01547 -0.00248 0.02043 0.57139 27 9 H 1S 0.04598 0.01967 0.05918 0.02637 0.01048 28 10 H 1S -0.01884 -0.00362 -0.02043 -0.01435 0.04012 29 11 O 1S -0.00165 -0.06148 -0.00905 0.04662 -0.00420 30 1PX -0.00340 0.04046 0.00748 -0.02900 -0.05189 31 1PY 0.00073 0.01024 0.00151 -0.00719 -0.03376 32 1PZ -0.01402 -0.02838 -0.00730 0.02798 0.04162 33 12 O 1S 0.00141 -0.00133 0.00061 -0.00165 0.00094 34 1PX -0.00325 -0.01696 -0.00324 0.02206 0.00024 35 1PY 0.00070 0.04401 0.00713 -0.03131 0.00732 36 1PZ 0.00078 0.07299 0.00684 -0.06568 0.01053 37 13 S 1S -0.00153 -0.00328 -0.00073 0.00453 0.01659 38 1PX -0.00239 0.05094 0.00399 -0.03687 -0.00303 39 1PY -0.00264 -0.07650 -0.01576 0.05813 -0.02220 40 1PZ -0.00516 -0.12671 -0.01134 0.12199 -0.02792 41 1D 0 0.00228 0.01371 0.00282 -0.01339 0.00231 42 1D+1 0.00335 0.02429 0.00312 -0.02514 0.00241 43 1D-1 0.00155 0.01012 0.00164 -0.01232 -0.00135 44 1D+2 0.00183 -0.01492 -0.00224 0.00836 -0.00226 45 1D-2 -0.00038 0.01063 0.00188 -0.00822 0.00011 46 14 C 1S 0.01994 -0.00492 0.00442 -0.03527 -0.01930 47 1PX 0.03465 -0.07722 -0.00349 -0.00358 -0.01800 48 1PY 0.00234 -0.03322 -0.00220 0.02032 0.02618 49 1PZ -0.01380 0.13044 0.01345 -0.08369 -0.00899 50 15 H 1S -0.00697 0.00272 -0.00374 0.01454 0.05625 51 16 H 1S 0.00459 -0.00269 0.00278 -0.00589 -0.02008 52 17 C 1S 0.00304 -0.00134 0.00023 0.00012 0.01922 53 1PX 0.00371 0.01178 0.00140 -0.00896 0.01235 54 1PY -0.00574 0.00439 -0.00297 -0.00412 -0.02541 55 1PZ -0.00127 -0.02319 -0.00107 0.01872 -0.00138 56 18 H 1S -0.00097 -0.00395 -0.00030 0.00474 -0.00761 57 19 H 1S -0.00195 0.00465 -0.00198 -0.00472 0.00473 6 7 8 9 10 6 1PX 0.87397 7 1PY -0.01199 1.00116 8 1PZ 0.08875 0.07571 0.91210 9 3 C 1S -0.24616 0.40023 -0.08189 1.09852 10 1PX -0.08170 0.38630 -0.14009 0.01653 0.96382 11 1PY 0.35381 -0.40414 0.08030 0.00260 0.00228 12 1PZ -0.14752 0.06635 0.14943 0.01144 -0.00247 13 4 C 1S 0.01547 -0.02217 -0.00437 0.27414 0.15643 14 1PX 0.00590 0.02361 -0.00098 -0.16619 0.04153 15 1PY -0.02645 0.02200 0.00190 -0.40273 -0.19745 16 1PZ -0.00391 0.01726 0.00173 -0.18132 -0.15779 17 5 C 1S -0.02661 -0.02180 0.01096 -0.01268 -0.00613 18 1PX -0.15499 -0.04557 0.10573 0.02080 0.01106 19 1PY 0.03009 0.00611 -0.00677 0.00657 -0.00795 20 1PZ 0.16961 0.07835 -0.14390 0.02251 0.00856 21 6 C 1S 0.00293 -0.00492 -0.00893 -0.02271 -0.01489 22 1PX 0.04055 0.01008 -0.01506 0.01684 -0.00421 23 1PY 0.00588 0.00607 0.01963 0.00571 0.01292 24 1PZ -0.04539 -0.03259 0.04333 0.00447 0.01656 25 7 H 1S -0.00666 -0.01080 -0.00448 0.04686 0.04481 26 8 H 1S -0.16859 -0.64931 -0.42991 -0.02132 -0.02209 27 9 H 1S 0.01135 0.00758 -0.00609 0.04035 0.01927 28 10 H 1S 0.02036 -0.00617 0.05770 0.00459 0.00314 29 11 O 1S 0.04903 0.02629 -0.03724 -0.00919 -0.01171 30 1PX -0.17375 -0.09184 0.16258 0.01072 -0.01776 31 1PY -0.11712 -0.03895 0.09605 -0.00734 0.00614 32 1PZ 0.17426 0.08139 -0.12316 -0.01099 -0.00708 33 12 O 1S -0.00323 -0.00241 0.00364 0.00071 0.00282 34 1PX 0.01806 0.00920 -0.01650 -0.00412 -0.00661 35 1PY -0.01389 -0.00603 0.00590 0.00726 0.00804 36 1PZ 0.03735 0.01523 -0.02924 0.00776 0.01179 37 13 S 1S 0.07413 0.03267 -0.06206 -0.00087 0.00411 38 1PX -0.00960 -0.00030 0.00358 0.00521 -0.00226 39 1PY 0.02363 0.00915 -0.00443 -0.01406 -0.02466 40 1PZ -0.06880 -0.02578 0.05381 -0.01683 -0.02840 41 1D 0 0.00614 0.00466 -0.00494 0.00222 0.00213 42 1D+1 -0.00731 -0.00700 0.00656 0.00188 0.00426 43 1D-1 -0.03757 -0.01835 0.02804 0.00310 0.00497 44 1D+2 -0.00051 -0.00271 0.00230 -0.00460 -0.00044 45 1D-2 -0.01977 -0.01148 0.01405 -0.00132 0.00049 46 14 C 1S 0.00564 -0.00319 0.01300 0.33125 -0.42692 47 1PX 0.01892 -0.01936 -0.00160 0.44850 -0.22447 48 1PY 0.00827 0.01590 -0.00992 0.04296 0.02521 49 1PZ -0.02891 -0.03370 0.02300 0.26298 -0.64634 50 15 H 1S -0.03855 0.06104 -0.02076 -0.00678 0.00641 51 16 H 1S 0.01006 -0.02128 0.00430 -0.00877 0.01377 52 17 C 1S -0.02215 0.02621 0.00001 -0.01241 -0.00265 53 1PX 0.01867 0.02351 -0.02000 0.00790 0.00573 54 1PY 0.03922 -0.02893 -0.00484 0.02775 0.01975 55 1PZ -0.05240 -0.01123 0.03204 0.00718 0.00163 56 18 H 1S 0.00641 -0.01195 0.00091 0.05372 0.02354 57 19 H 1S -0.00005 0.00748 -0.00265 -0.01735 -0.00781 11 12 13 14 15 11 1PY 0.96554 12 1PZ -0.00439 0.96918 13 4 C 1S 0.40449 0.18172 1.08621 14 1PX -0.21900 -0.16904 -0.00219 0.93468 15 1PY -0.45751 -0.26300 -0.01087 -0.00324 0.94604 16 1PZ -0.27609 0.08607 -0.00527 -0.00797 -0.00108 17 5 C 1S -0.01609 -0.00607 0.26756 0.39374 -0.03725 18 1PX 0.03520 0.01109 -0.38928 -0.37708 0.05301 19 1PY 0.01254 -0.00368 0.02142 0.04077 0.08476 20 1PZ 0.02269 0.00714 -0.27537 -0.43061 0.03055 21 6 C 1S 0.00422 -0.00990 -0.00158 -0.00433 0.00065 22 1PX -0.03140 0.03160 0.00084 -0.00119 0.01932 23 1PY -0.01983 -0.00730 -0.00761 -0.01633 0.00214 24 1PZ 0.02280 -0.02219 0.02072 0.03241 -0.00368 25 7 H 1S -0.05389 0.00530 0.00524 0.00404 -0.00318 26 8 H 1S 0.02558 -0.01560 0.03918 -0.02266 -0.04978 27 9 H 1S 0.05071 0.02171 -0.01276 -0.01625 0.01188 28 10 H 1S -0.00337 0.00394 0.04702 0.06168 -0.00665 29 11 O 1S 0.00184 0.00730 -0.00243 -0.00182 0.00191 30 1PX -0.00938 0.03028 0.01947 0.02063 -0.00408 31 1PY 0.00777 -0.01427 -0.00111 0.00644 -0.00104 32 1PZ 0.00558 0.00424 -0.01889 -0.02150 0.00674 33 12 O 1S 0.00350 -0.00304 0.00696 0.01006 -0.00173 34 1PX -0.00464 0.00355 -0.01313 -0.00914 0.00480 35 1PY -0.00889 0.00066 -0.00174 -0.00537 -0.00247 36 1PZ -0.00963 -0.00415 -0.01501 -0.02714 0.00349 37 13 S 1S -0.00233 -0.00395 -0.01312 -0.00779 0.00344 38 1PX -0.01681 0.00903 -0.02218 -0.04400 0.00523 39 1PY 0.00997 0.01124 -0.00112 0.00694 0.00795 40 1PZ 0.00882 0.01446 0.01383 0.02776 -0.00474 41 1D 0 -0.00482 0.00057 -0.00524 -0.00662 0.00082 42 1D+1 0.00108 -0.00366 -0.00116 -0.00779 0.00053 43 1D-1 -0.00172 -0.00268 0.00584 0.01001 -0.00155 44 1D+2 0.00872 -0.00422 0.00864 0.01458 -0.00323 45 1D-2 0.00131 -0.00127 0.00032 -0.00216 -0.00154 46 14 C 1S -0.03216 -0.25296 -0.01172 0.00810 0.01070 47 1PX 0.02820 -0.65130 -0.01392 0.00741 0.02411 48 1PY 0.15798 -0.16350 -0.02308 0.00167 0.02327 49 1PZ -0.15169 0.53517 -0.00970 -0.00421 0.01081 50 15 H 1S 0.01482 0.00897 -0.01752 0.00918 0.02067 51 16 H 1S -0.01417 0.00259 0.05372 -0.02924 -0.06410 52 17 C 1S -0.01632 -0.00471 0.33202 -0.22383 0.43779 53 1PX -0.00449 -0.00425 0.23302 0.22442 0.35813 54 1PY 0.02847 0.01829 -0.46323 0.35976 -0.41685 55 1PZ 0.00615 0.00998 0.07155 -0.40220 -0.01412 56 18 H 1S 0.06774 0.02801 -0.00780 0.01631 0.00027 57 19 H 1S -0.02176 -0.00886 -0.00813 -0.01094 -0.01610 16 17 18 19 20 16 1PZ 0.94057 17 5 C 1S 0.24579 1.12037 18 1PX -0.42136 0.03926 1.05399 19 1PY 0.02878 0.05903 0.02877 1.06882 20 1PZ -0.03207 -0.00836 -0.04239 0.03547 1.08135 21 6 C 1S 0.00105 0.30068 0.11395 -0.43857 0.20232 22 1PX -0.01325 -0.11382 0.36921 0.15003 -0.45756 23 1PY -0.00124 0.43091 0.14609 -0.45713 0.29035 24 1PZ 0.01264 -0.23579 -0.36329 0.28311 0.34374 25 7 H 1S 0.00513 0.03906 0.00206 -0.05031 0.03813 26 8 H 1S -0.02070 0.00984 0.00212 -0.00310 -0.00605 27 9 H 1S -0.00451 0.56444 0.30984 0.68222 0.27570 28 10 H 1S 0.03047 -0.02171 -0.00286 0.02187 -0.00877 29 11 O 1S 0.00050 0.00667 0.02697 0.00092 -0.03056 30 1PX -0.00066 0.01238 -0.01313 0.01127 0.00766 31 1PY -0.00036 -0.00330 -0.01527 0.00839 0.03052 32 1PZ 0.00150 -0.02941 -0.03318 0.00906 0.04229 33 12 O 1S -0.00463 0.00265 -0.00427 -0.00087 -0.00598 34 1PX -0.00748 0.01529 0.05263 -0.00860 -0.05084 35 1PY 0.00475 -0.00738 -0.00723 -0.00922 0.01527 36 1PZ 0.01164 -0.04913 -0.08523 0.01450 0.11921 37 13 S 1S -0.00983 0.01092 0.05190 -0.01647 -0.06899 38 1PX 0.03365 -0.05042 -0.07142 0.02000 0.13991 39 1PY -0.01410 0.01740 0.04575 0.01583 -0.06565 40 1PZ -0.01092 0.10172 0.20878 -0.04249 -0.26848 41 1D 0 0.00125 0.00595 0.01813 -0.00846 -0.00998 42 1D+1 0.00456 -0.02023 -0.04089 0.01168 0.05965 43 1D-1 -0.00153 0.00887 0.00394 0.00844 -0.00651 44 1D+2 -0.00435 0.00825 0.00264 -0.00558 -0.02011 45 1D-2 0.00487 -0.00487 -0.01403 0.00054 0.02381 46 14 C 1S 0.00589 0.01889 -0.03165 0.00044 -0.01374 47 1PX 0.00285 0.02927 -0.02071 -0.00160 -0.04201 48 1PY 0.00245 0.00802 0.00254 -0.00066 -0.01616 49 1PZ 0.01482 0.00302 -0.05207 0.00892 0.03665 50 15 H 1S 0.00975 0.00479 -0.00353 -0.00132 -0.00653 51 16 H 1S -0.03051 -0.00793 0.01116 0.00141 0.00958 52 17 C 1S -0.07297 -0.01953 0.00556 -0.01343 0.00734 53 1PX -0.40603 -0.03159 0.00198 0.00096 0.04420 54 1PY -0.01074 0.00294 -0.01967 -0.00321 -0.01196 55 1PZ 0.65962 -0.01160 0.02910 0.00237 -0.02644 56 18 H 1S 0.01363 -0.01960 0.02005 -0.00058 0.01199 57 19 H 1S -0.00719 0.05562 -0.05975 0.01083 -0.04398 21 22 23 24 25 21 6 C 1S 1.11134 22 1PX 0.03816 0.97931 23 1PY -0.00779 -0.00473 0.95710 24 1PZ 0.06314 0.08443 0.00375 0.96721 25 7 H 1S -0.01533 0.01552 0.00702 -0.00035 0.83023 26 8 H 1S 0.04604 -0.03134 -0.05591 -0.02277 -0.01248 27 9 H 1S -0.01312 -0.00772 -0.00449 0.01968 -0.01005 28 10 H 1S 0.57054 0.54935 -0.02998 0.57815 -0.01213 29 11 O 1S -0.00308 -0.00541 0.00017 0.01013 0.00389 30 1PX 0.00252 0.06306 -0.00302 -0.06295 -0.00947 31 1PY 0.00200 0.05109 0.00070 -0.04819 -0.00626 32 1PZ -0.02176 -0.09731 -0.00490 0.10676 0.01399 33 12 O 1S -0.00068 0.00404 -0.00045 -0.00569 -0.00070 34 1PX 0.00438 -0.01499 0.00341 0.01388 0.00315 35 1PY 0.00862 0.00770 0.00263 -0.01523 0.00017 36 1PZ -0.01474 -0.07113 -0.00408 0.07609 0.00036 37 13 S 1S -0.00172 -0.06824 0.00351 0.06179 0.00715 38 1PX -0.00287 -0.00337 -0.00025 0.01139 -0.00143 39 1PY -0.01288 -0.04701 -0.00076 0.06248 -0.00136 40 1PZ 0.02011 0.08997 0.00672 -0.10240 0.00312 41 1D 0 0.00500 0.00161 0.00550 -0.00824 -0.00003 42 1D+1 -0.00270 -0.00330 -0.00289 0.00783 -0.00187 43 1D-1 -0.00069 0.02983 -0.00167 -0.02692 -0.00298 44 1D+2 0.00170 0.01536 0.00120 -0.01648 -0.00065 45 1D-2 0.00258 0.01578 0.00109 -0.01767 -0.00093 46 14 C 1S 0.00400 -0.00182 0.00085 -0.00099 -0.00526 47 1PX 0.00725 -0.01302 0.00028 0.00880 -0.01112 48 1PY 0.00150 -0.00426 0.00087 0.00352 0.00060 49 1PZ 0.00286 0.01543 -0.00348 -0.02031 0.00179 50 15 H 1S -0.00210 0.00357 0.00235 -0.00064 0.01077 51 16 H 1S -0.00131 -0.00165 -0.00199 0.00216 -0.00395 52 17 C 1S 0.02099 0.00106 0.02596 -0.02347 0.00491 53 1PX 0.02805 -0.07094 0.03714 0.04027 0.00616 54 1PY -0.01553 -0.02564 -0.02003 0.04047 -0.00424 55 1PZ -0.01408 0.12031 -0.02313 -0.09535 -0.00415 56 18 H 1S 0.00399 -0.00063 0.00356 -0.00513 -0.00062 57 19 H 1S -0.00639 -0.00274 -0.00814 0.01191 0.00083 26 27 28 29 30 26 8 H 1S 0.85356 27 9 H 1S 0.00951 0.83040 28 10 H 1S -0.01460 -0.01438 0.85280 29 11 O 1S -0.00209 0.00387 0.00342 1.88628 30 1PX -0.00853 0.00981 -0.00252 -0.11078 1.56251 31 1PY -0.00764 0.01252 -0.00121 -0.18097 -0.16645 32 1PZ -0.00142 -0.00042 0.00569 -0.08700 -0.00133 33 12 O 1S 0.00166 -0.00008 0.00034 0.04324 -0.05471 34 1PX -0.00178 0.00106 0.00272 -0.05921 0.10603 35 1PY 0.00760 -0.00428 -0.00357 0.09574 0.23636 36 1PZ 0.00186 -0.00424 -0.00109 -0.01292 0.13178 37 13 S 1S 0.00596 -0.00009 0.00660 0.04964 0.16578 38 1PX -0.00681 0.00002 -0.00578 -0.15475 0.24789 39 1PY -0.02198 0.01136 0.00458 -0.29450 -0.51589 40 1PZ -0.00605 0.01430 0.01203 -0.07366 -0.16464 41 1D 0 -0.00162 -0.00043 -0.00125 -0.04756 0.01064 42 1D+1 0.00405 0.00214 -0.00089 0.03998 -0.02964 43 1D-1 0.00508 0.00874 -0.00038 0.05020 0.09655 44 1D+2 0.00004 -0.00379 0.00031 -0.00809 -0.27137 45 1D-2 0.00611 0.00189 -0.00173 0.09462 0.02781 46 14 C 1S -0.00923 -0.00633 0.00465 0.00323 -0.00724 47 1PX -0.01381 -0.00953 0.00837 -0.00424 0.02739 48 1PY -0.00842 -0.00414 0.00161 -0.00400 0.01420 49 1PZ 0.01161 -0.00050 -0.00335 0.01840 -0.07070 50 15 H 1S 0.00232 -0.00319 0.00064 -0.00189 0.00242 51 16 H 1S 0.01803 0.00956 -0.00057 0.00068 -0.00197 52 17 C 1S -0.00756 -0.00968 -0.00662 0.00111 -0.00245 53 1PX -0.00391 -0.00239 -0.01263 -0.00527 0.02102 54 1PY 0.01048 0.00936 0.00660 -0.00316 0.01117 55 1PZ 0.00165 0.00333 0.00545 0.00968 -0.03686 56 18 H 1S 0.00977 0.01747 -0.00372 0.00009 -0.00039 57 19 H 1S -0.00336 0.00469 0.01084 -0.00063 0.00277 31 32 33 34 35 31 1PY 1.58011 32 1PZ -0.03533 1.59030 33 12 O 1S 0.09512 -0.00180 1.87484 34 1PX -0.12795 0.09612 0.24828 1.45581 35 1PY 0.06301 0.13502 0.03881 -0.09422 1.66223 36 1PZ 0.00417 -0.23575 0.07467 -0.04859 -0.00560 37 13 S 1S 0.09677 0.06140 0.06644 -0.16794 -0.10674 38 1PX -0.38908 -0.15788 0.34763 -0.59161 -0.11713 39 1PY -0.36892 -0.31334 0.01461 0.03558 0.53910 40 1PZ -0.24091 0.52064 0.10358 -0.37012 -0.06642 41 1D 0 -0.12413 -0.16336 -0.04866 0.09884 -0.06976 42 1D+1 0.19764 -0.12508 0.05960 -0.23968 0.01561 43 1D-1 0.13593 -0.10836 0.01828 -0.08396 0.11389 44 1D+2 0.14249 -0.04272 0.08105 -0.21174 -0.11210 45 1D-2 0.30266 0.14454 0.05071 -0.18201 0.32877 46 14 C 1S -0.00044 0.00765 0.00042 0.00046 -0.00185 47 1PX 0.00004 -0.01608 0.00023 -0.00458 0.00762 48 1PY 0.00052 -0.01029 -0.00016 -0.00229 0.00492 49 1PZ 0.00062 0.04694 0.00083 0.00999 -0.01997 50 15 H 1S 0.00041 -0.00396 -0.00012 -0.00053 0.00215 51 16 H 1S -0.00025 0.00123 0.00029 -0.00044 -0.00099 52 17 C 1S -0.00005 0.00329 0.00003 0.00116 -0.00084 53 1PX -0.00239 0.00338 0.00379 -0.02386 -0.00140 54 1PY -0.00053 -0.00452 0.00152 -0.00952 0.00034 55 1PZ 0.00316 0.00122 -0.00637 0.03847 0.00104 56 18 H 1S -0.00039 -0.00002 0.00004 0.00070 -0.00015 57 19 H 1S 0.00100 -0.00350 0.00080 -0.00189 0.00023 36 37 38 39 40 36 1PZ 1.62805 37 13 S 1S -0.03493 1.88073 38 1PX -0.36691 -0.12972 0.78977 39 1PY -0.01423 0.22452 -0.06210 0.86502 40 1PZ 0.49638 -0.06012 0.00691 -0.00839 0.80532 41 1D 0 0.17267 0.07103 -0.05942 0.08790 -0.00646 42 1D+1 0.17888 -0.07160 0.05386 -0.06635 0.03830 43 1D-1 0.05230 -0.05147 0.01378 -0.04478 -0.03575 44 1D+2 -0.15030 -0.06975 0.10396 0.00852 0.02647 45 1D-2 -0.07284 -0.13151 0.00528 -0.07922 0.00872 46 14 C 1S -0.00152 0.00254 -0.00417 0.00278 0.00249 47 1PX -0.00669 -0.01070 0.00344 -0.01290 0.01197 48 1PY -0.00110 -0.00565 0.00438 -0.00875 0.00203 49 1PZ 0.00517 0.02630 -0.01973 0.03327 -0.01002 50 15 H 1S 0.00199 -0.00057 0.00231 -0.00375 -0.00343 51 16 H 1S -0.00062 0.00015 -0.00141 0.00131 0.00011 52 17 C 1S -0.00077 0.00302 -0.00277 0.00119 0.00309 53 1PX 0.01395 -0.01945 0.00920 -0.00678 -0.03628 54 1PY 0.00376 -0.01182 0.00540 -0.00475 -0.01288 55 1PZ -0.01926 0.03492 -0.01494 0.01382 0.05467 56 18 H 1S -0.00038 0.00139 -0.00159 0.00142 0.00106 57 19 H 1S -0.00193 -0.00197 -0.00201 -0.00083 0.00111 41 42 43 44 45 41 1D 0 0.06042 42 1D+1 -0.01398 0.09441 43 1D-1 -0.01153 0.04397 0.04168 44 1D+2 -0.03842 0.04437 0.00275 0.10861 45 1D-2 -0.07984 0.06149 0.05534 0.03510 0.17044 46 14 C 1S -0.00081 -0.00070 -0.00153 0.00115 -0.00009 47 1PX -0.00107 -0.00043 0.00569 -0.00210 0.00238 48 1PY 0.00042 0.00028 0.00345 -0.00151 0.00114 49 1PZ -0.00097 -0.00107 -0.01422 0.00726 -0.00419 50 15 H 1S 0.00088 0.00041 0.00117 -0.00084 0.00011 51 16 H 1S -0.00042 0.00011 -0.00045 0.00069 -0.00004 52 17 C 1S 0.00027 -0.00004 -0.00102 -0.00065 -0.00014 53 1PX -0.00600 0.00990 0.00246 0.00269 0.00248 54 1PY -0.00229 0.00279 0.00234 0.00236 0.00131 55 1PZ 0.00945 -0.01415 -0.00610 -0.00614 -0.00431 56 18 H 1S 0.00014 -0.00017 -0.00034 -0.00009 -0.00021 57 19 H 1S -0.00050 -0.00028 0.00139 0.00128 0.00029 46 47 48 49 50 46 14 C 1S 1.12361 47 1PX -0.05599 1.03872 48 1PY -0.00542 -0.02161 1.14827 49 1PZ -0.03452 0.00159 0.01710 1.02201 50 15 H 1S 0.55499 -0.47739 0.64170 -0.12015 0.84044 51 16 H 1S 0.55680 -0.24622 -0.70933 -0.29987 0.00402 52 17 C 1S -0.01920 0.00477 -0.01704 0.00144 0.00130 53 1PX 0.01722 -0.08044 -0.01300 0.12356 -0.00627 54 1PY 0.00568 -0.01469 -0.01025 0.03660 -0.01042 55 1PZ 0.00550 0.09259 0.05233 -0.19415 -0.00414 56 18 H 1S 0.00701 -0.00264 0.00530 -0.00230 -0.00179 57 19 H 1S 0.00068 0.00317 0.01135 0.00346 0.03920 51 52 53 54 55 51 16 H 1S 0.84159 52 17 C 1S 0.00667 1.12124 53 1PX -0.00677 -0.02675 1.11178 54 1PY 0.00070 0.05727 0.04067 1.06330 55 1PZ -0.00174 -0.01162 0.03040 0.02382 1.10036 56 18 H 1S 0.00621 0.55664 0.29745 0.67584 0.32842 57 19 H 1S -0.00152 0.55560 -0.67720 0.06500 -0.43569 56 57 56 18 H 1S 0.83919 57 19 H 1S 0.00773 0.83814 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10446 2 1PX 0.00000 1.10989 3 1PY 0.00000 0.00000 1.06257 4 1PZ 0.00000 0.00000 0.00000 1.05405 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12555 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.87397 7 1PY 0.00000 1.00116 8 1PZ 0.00000 0.00000 0.91210 9 3 C 1S 0.00000 0.00000 0.00000 1.09852 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96382 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96554 12 1PZ 0.00000 0.96918 13 4 C 1S 0.00000 0.00000 1.08621 14 1PX 0.00000 0.00000 0.00000 0.93468 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94604 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94057 17 5 C 1S 0.00000 1.12037 18 1PX 0.00000 0.00000 1.05399 19 1PY 0.00000 0.00000 0.00000 1.06882 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.08135 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11134 22 1PX 0.00000 0.97931 23 1PY 0.00000 0.00000 0.95710 24 1PZ 0.00000 0.00000 0.00000 0.96721 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83023 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85356 27 9 H 1S 0.00000 0.83040 28 10 H 1S 0.00000 0.00000 0.85280 29 11 O 1S 0.00000 0.00000 0.00000 1.88628 30 1PX 0.00000 0.00000 0.00000 0.00000 1.56251 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.58011 32 1PZ 0.00000 1.59030 33 12 O 1S 0.00000 0.00000 1.87484 34 1PX 0.00000 0.00000 0.00000 1.45581 35 1PY 0.00000 0.00000 0.00000 0.00000 1.66223 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.62805 37 13 S 1S 0.00000 1.88073 38 1PX 0.00000 0.00000 0.78977 39 1PY 0.00000 0.00000 0.00000 0.86502 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.80532 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.06042 42 1D+1 0.00000 0.09441 43 1D-1 0.00000 0.00000 0.04168 44 1D+2 0.00000 0.00000 0.00000 0.10861 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.17044 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12361 47 1PX 0.00000 1.03872 48 1PY 0.00000 0.00000 1.14827 49 1PZ 0.00000 0.00000 0.00000 1.02201 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84044 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84159 52 17 C 1S 0.00000 1.12124 53 1PX 0.00000 0.00000 1.11178 54 1PY 0.00000 0.00000 0.00000 1.06330 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10036 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83919 57 19 H 1S 0.00000 0.83814 Gross orbital populations: 1 1 1 C 1S 1.10446 2 1PX 1.10989 3 1PY 1.06257 4 1PZ 1.05405 5 2 C 1S 1.12555 6 1PX 0.87397 7 1PY 1.00116 8 1PZ 0.91210 9 3 C 1S 1.09852 10 1PX 0.96382 11 1PY 0.96554 12 1PZ 0.96918 13 4 C 1S 1.08621 14 1PX 0.93468 15 1PY 0.94604 16 1PZ 0.94057 17 5 C 1S 1.12037 18 1PX 1.05399 19 1PY 1.06882 20 1PZ 1.08135 21 6 C 1S 1.11134 22 1PX 0.97931 23 1PY 0.95710 24 1PZ 0.96721 25 7 H 1S 0.83023 26 8 H 1S 0.85356 27 9 H 1S 0.83040 28 10 H 1S 0.85280 29 11 O 1S 1.88628 30 1PX 1.56251 31 1PY 1.58011 32 1PZ 1.59030 33 12 O 1S 1.87484 34 1PX 1.45581 35 1PY 1.66223 36 1PZ 1.62805 37 13 S 1S 1.88073 38 1PX 0.78977 39 1PY 0.86502 40 1PZ 0.80532 41 1D 0 0.06042 42 1D+1 0.09441 43 1D-1 0.04168 44 1D+2 0.10861 45 1D-2 0.17044 46 14 C 1S 1.12361 47 1PX 1.03872 48 1PY 1.14827 49 1PZ 1.02201 50 15 H 1S 0.84044 51 16 H 1S 0.84159 52 17 C 1S 1.12124 53 1PX 1.11178 54 1PY 1.06330 55 1PZ 1.10036 56 18 H 1S 0.83919 57 19 H 1S 0.83814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330964 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.014959 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830233 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853565 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830400 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852801 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.619194 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.620928 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.816409 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.332619 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840444 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841593 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.396682 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839192 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838140 Mulliken charges: 1 1 C -0.330964 2 C 0.087218 3 C 0.002942 4 C 0.092493 5 C -0.324532 6 C -0.014959 7 H 0.169767 8 H 0.146435 9 H 0.169600 10 H 0.147199 11 O -0.619194 12 O -0.620928 13 S 1.183591 14 C -0.332619 15 H 0.159556 16 H 0.158407 17 C -0.396682 18 H 0.160808 19 H 0.161860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161198 2 C 0.233654 3 C 0.002942 4 C 0.092493 5 C -0.154932 6 C 0.132240 11 O -0.619194 12 O -0.620928 13 S 1.183591 14 C -0.014656 17 C -0.074013 APT charges: 1 1 C -0.330964 2 C 0.087218 3 C 0.002942 4 C 0.092493 5 C -0.324532 6 C -0.014959 7 H 0.169767 8 H 0.146435 9 H 0.169600 10 H 0.147199 11 O -0.619194 12 O -0.620928 13 S 1.183591 14 C -0.332619 15 H 0.159556 16 H 0.158407 17 C -0.396682 18 H 0.160808 19 H 0.161860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.161198 2 C 0.233654 3 C 0.002942 4 C 0.092493 5 C -0.154932 6 C 0.132240 11 O -0.619194 12 O -0.620928 13 S 1.183591 14 C -0.014656 17 C -0.074013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2653 Y= 0.4144 Z= 0.0894 Tot= 2.3046 N-N= 3.472305881709D+02 E-N=-6.226946387369D+02 KE=-3.449626012332D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173624 -0.923441 2 O -1.109543 -1.030558 3 O -1.076215 -0.929258 4 O -1.017985 -1.023771 5 O -0.994675 -1.004545 6 O -0.903252 -0.910867 7 O -0.848310 -0.861436 8 O -0.773603 -0.776054 9 O -0.746318 -0.635140 10 O -0.719938 -0.714032 11 O -0.635261 -0.628440 12 O -0.610807 -0.580388 13 O -0.601653 -0.610933 14 O -0.583733 -0.486660 15 O -0.546363 -0.393502 16 O -0.543198 -0.458495 17 O -0.528575 -0.523258 18 O -0.523078 -0.439580 19 O -0.513953 -0.525722 20 O -0.493464 -0.480683 21 O -0.474952 -0.391389 22 O -0.456088 -0.442108 23 O -0.442911 -0.369357 24 O -0.436812 -0.387889 25 O -0.427828 -0.347141 26 O -0.404860 -0.392659 27 O -0.377400 -0.364039 28 O -0.348877 -0.272722 29 O -0.316017 -0.344064 30 V -0.032485 -0.300939 31 V -0.014543 -0.154354 32 V 0.015386 -0.148373 33 V 0.025859 -0.274613 34 V 0.046497 -0.210351 35 V 0.081559 -0.214217 36 V 0.099551 -0.065541 37 V 0.132847 -0.220618 38 V 0.135108 -0.222803 39 V 0.148976 -0.240278 40 V 0.163211 -0.187555 41 V 0.173226 -0.211425 42 V 0.186794 -0.236778 43 V 0.194215 -0.213638 44 V 0.203446 -0.188053 45 V 0.208966 -0.237278 46 V 0.210565 -0.245518 47 V 0.212312 -0.229301 48 V 0.216626 -0.233314 49 V 0.220418 -0.237728 50 V 0.222150 -0.238595 51 V 0.226628 -0.245502 52 V 0.233903 -0.247539 53 V 0.277035 -0.068078 54 V 0.286927 -0.126335 55 V 0.292179 -0.103380 56 V 0.298136 -0.108940 57 V 0.329102 -0.043697 Total kinetic energy from orbitals=-3.449626012332D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.678 13.980 97.412 25.737 3.532 64.207 Calling FoFJK, ICntrl= 100147 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 -0.000019035 -0.000007518 -0.000014521 2 6 -0.004699727 -0.002518696 0.004212466 3 6 0.000004319 0.000006416 0.000000610 4 6 -0.000003949 -0.000004858 -0.000008588 5 6 -0.001775686 0.000637621 0.002868483 6 6 0.000010989 -0.000000402 0.000007357 7 1 0.000003157 -0.000001039 -0.000001241 8 1 0.000000654 0.000003057 0.000008846 9 1 0.000000555 -0.000007079 -0.000003952 10 1 -0.000002426 -0.000002914 -0.000004038 11 8 0.004713567 0.002516289 -0.004201281 12 8 0.000008967 -0.000003024 0.000004500 13 16 0.001754251 -0.000615535 -0.002872694 14 6 0.000002839 0.000000726 0.000003142 15 1 -0.000000582 -0.000000112 -0.000000427 16 1 -0.000000322 0.000000175 -0.000000335 17 6 0.000004904 -0.000000982 0.000004251 18 1 -0.000001798 -0.000002541 -0.000002579 19 1 -0.000000677 0.000000413 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713567 RMS 0.001425791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009566248 RMS 0.001721798 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03405 0.00196 0.00847 0.01069 0.01179 Eigenvalues --- 0.01709 0.01836 0.01939 0.01971 0.02076 Eigenvalues --- 0.02408 0.02883 0.04002 0.04417 0.04553 Eigenvalues --- 0.05134 0.07205 0.07873 0.08524 0.08583 Eigenvalues --- 0.08891 0.10165 0.10471 0.10675 0.10792 Eigenvalues --- 0.10925 0.13942 0.14429 0.14817 0.15779 Eigenvalues --- 0.18012 0.20329 0.25967 0.26335 0.26845 Eigenvalues --- 0.26934 0.27254 0.27923 0.27942 0.28098 Eigenvalues --- 0.30124 0.36917 0.37806 0.39073 0.45675 Eigenvalues --- 0.49821 0.56294 0.61171 0.75241 0.75918 Eigenvalues --- 0.77656 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D37 1 0.77828 -0.20737 0.20234 0.18013 -0.17310 D11 R14 D30 D4 D12 1 -0.16996 -0.16257 0.16167 0.14816 -0.13334 RFO step: Lambda0=2.027464027D-03 Lambda=-6.15055945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03326893 RMS(Int)= 0.00068728 Iteration 2 RMS(Cart)= 0.00089942 RMS(Int)= 0.00028080 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00028080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60307 0.00048 0.00000 0.02322 0.02318 2.62625 R2 2.69033 0.00055 0.00000 -0.02484 -0.02481 2.66551 R3 2.05191 0.00000 0.00000 -0.00092 -0.00092 2.05100 R4 2.80876 0.00039 0.00000 0.00552 0.00543 2.81419 R5 2.06238 -0.00001 0.00000 0.00021 0.00021 2.06259 R6 3.77945 0.00957 0.00000 -0.14308 -0.14308 3.63638 R7 2.81178 0.00051 0.00000 0.00004 0.00001 2.81179 R8 2.53312 0.00000 0.00000 -0.00135 -0.00135 2.53177 R9 2.79155 0.00016 0.00000 0.00116 0.00122 2.79277 R10 2.53555 0.00000 0.00000 -0.00083 -0.00083 2.53472 R11 2.60263 0.00006 0.00000 0.02201 0.02207 2.62471 R12 2.06309 -0.00001 0.00000 -0.00016 -0.00016 2.06293 R13 2.06335 0.00000 0.00000 0.00036 0.00036 2.06371 R14 2.75371 -0.00040 0.00000 0.02949 0.02949 2.78320 R15 2.69498 0.00001 0.00000 0.00753 0.00753 2.70251 R16 2.04257 0.00000 0.00000 0.00063 0.00063 2.04321 R17 2.04232 0.00000 0.00000 0.00016 0.00016 2.04248 R18 2.03965 0.00000 0.00000 -0.00014 -0.00014 2.03951 R19 2.03988 0.00000 0.00000 -0.00038 -0.00038 2.03950 A1 2.06672 0.00074 0.00000 -0.00737 -0.00800 2.05872 A2 2.11964 -0.00049 0.00000 -0.00610 -0.00580 2.11385 A3 2.08599 -0.00012 0.00000 0.01263 0.01293 2.09892 A4 2.10092 -0.00129 0.00000 -0.01626 -0.01751 2.08341 A5 2.11835 0.00056 0.00000 -0.00219 -0.00249 2.11586 A6 1.67825 0.00232 0.00000 0.02912 0.02943 1.70768 A7 2.04119 0.00047 0.00000 0.00564 0.00532 2.04651 A8 1.56457 0.00212 0.00000 0.02616 0.02648 1.59105 A9 1.66571 -0.00334 0.00000 0.00060 0.00048 1.66619 A10 2.01840 0.00067 0.00000 -0.00683 -0.00745 2.01095 A11 2.10391 -0.00031 0.00000 0.00190 0.00221 2.10611 A12 2.16070 -0.00037 0.00000 0.00498 0.00529 2.16599 A13 2.01538 0.00020 0.00000 -0.00589 -0.00638 2.00899 A14 2.15191 -0.00010 0.00000 0.00096 0.00119 2.15311 A15 2.11585 -0.00011 0.00000 0.00498 0.00522 2.12107 A16 2.10987 -0.00042 0.00000 -0.01276 -0.01400 2.09587 A17 2.03302 0.00024 0.00000 0.00043 -0.00031 2.03271 A18 2.10009 0.00028 0.00000 -0.00759 -0.00818 2.09191 A19 2.09463 0.00022 0.00000 -0.00401 -0.00455 2.09008 A20 2.07327 -0.00011 0.00000 0.01045 0.01069 2.08395 A21 2.10791 -0.00003 0.00000 -0.00741 -0.00715 2.10077 A22 2.07445 0.00932 0.00000 0.01202 0.01202 2.08647 A23 2.26858 -0.00001 0.00000 -0.02682 -0.02682 2.24177 A24 2.15680 0.00000 0.00000 -0.00124 -0.00124 2.15556 A25 2.15365 0.00000 0.00000 0.00109 0.00109 2.15474 A26 1.97273 0.00000 0.00000 0.00015 0.00015 1.97289 A27 2.15426 0.00000 0.00000 -0.00040 -0.00040 2.15386 A28 2.15815 0.00000 0.00000 0.00040 0.00040 2.15855 A29 1.97071 0.00000 0.00000 0.00000 0.00000 1.97071 D1 -0.45741 -0.00007 0.00000 -0.07071 -0.07046 -0.52787 D2 2.91854 0.00122 0.00000 -0.00634 -0.00643 2.91211 D3 1.16938 0.00360 0.00000 -0.02518 -0.02530 1.14407 D4 2.84263 -0.00100 0.00000 -0.06578 -0.06553 2.77711 D5 -0.06460 0.00029 0.00000 -0.00140 -0.00150 -0.06610 D6 -1.81376 0.00267 0.00000 -0.02025 -0.02037 -1.83413 D7 0.00638 0.00050 0.00000 -0.00036 -0.00034 0.00604 D8 -3.00603 -0.00022 0.00000 0.00866 0.00876 -2.99727 D9 2.99265 0.00137 0.00000 -0.00690 -0.00695 2.98570 D10 -0.01976 0.00066 0.00000 0.00211 0.00215 -0.01761 D11 0.47850 0.00013 0.00000 0.07225 0.07201 0.55052 D12 -2.64377 0.00076 0.00000 0.06953 0.06937 -2.57440 D13 -2.88739 -0.00108 0.00000 0.00977 0.00962 -2.87776 D14 0.27352 -0.00045 0.00000 0.00705 0.00698 0.28051 D15 -1.21325 -0.00372 0.00000 0.02407 0.02416 -1.18909 D16 1.94766 -0.00310 0.00000 0.02135 0.02152 1.96918 D17 -0.91501 0.00069 0.00000 0.02514 0.02512 -0.88989 D18 1.18854 -0.00022 0.00000 0.01358 0.01363 1.20217 D19 -3.05181 0.00033 0.00000 0.02199 0.02195 -3.02986 D20 -0.06943 -0.00065 0.00000 -0.00586 -0.00581 -0.07524 D21 3.08235 -0.00004 0.00000 -0.01118 -0.01105 3.07130 D22 3.05215 -0.00130 0.00000 -0.00309 -0.00311 3.04903 D23 -0.07926 -0.00069 0.00000 -0.00840 -0.00836 -0.08761 D24 3.11041 -0.00033 0.00000 0.00080 0.00076 3.11118 D25 -0.02868 -0.00033 0.00000 0.00189 0.00185 -0.02683 D26 -0.01023 0.00033 0.00000 -0.00201 -0.00197 -0.01220 D27 3.13387 0.00033 0.00000 -0.00092 -0.00088 3.13299 D28 -0.36170 0.00077 0.00000 -0.06285 -0.06265 -0.42435 D29 3.07977 0.00038 0.00000 0.01065 0.01080 3.09058 D30 2.76994 0.00017 0.00000 -0.05768 -0.05754 2.71240 D31 -0.07178 -0.00022 0.00000 0.01583 0.01592 -0.05586 D32 3.12860 -0.00032 0.00000 0.00005 0.00003 3.12862 D33 0.00023 -0.00032 0.00000 0.00034 0.00032 0.00055 D34 -0.00224 0.00032 0.00000 -0.00550 -0.00548 -0.00771 D35 -3.13061 0.00032 0.00000 -0.00521 -0.00518 -3.13579 D36 0.41224 -0.00070 0.00000 0.06963 0.06951 0.48175 D37 -2.86113 0.00002 0.00000 0.06177 0.06166 -2.79947 D38 -3.04068 -0.00031 0.00000 -0.00537 -0.00514 -3.04582 D39 -0.03086 0.00041 0.00000 -0.01322 -0.01300 -0.04386 D40 1.88486 0.00000 0.00000 -0.03663 -0.03663 1.84823 Item Value Threshold Converged? Maximum Force 0.009566 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.110988 0.001800 NO RMS Displacement 0.033479 0.001200 NO Predicted change in Energy= 7.595908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097728 -1.619579 1.159475 2 6 0 -0.682512 -1.545468 0.011808 3 6 0 -1.556593 -0.358832 -0.201774 4 6 0 -1.043047 0.917207 0.365630 5 6 0 0.208605 0.799228 1.142514 6 6 0 0.552481 -0.411931 1.729017 7 1 0 0.475813 -2.570855 1.520158 8 1 0 -0.886031 -2.431436 -0.592312 9 1 0 0.631809 1.729008 1.527379 10 1 0 1.275515 -0.443696 2.546834 11 8 0 0.654283 -0.822080 -1.168264 12 8 0 2.772502 0.454105 -0.320914 13 16 0 1.413992 0.371825 -0.760099 14 6 0 -2.724845 -0.477773 -0.846736 15 1 0 -3.406825 0.346514 -1.003220 16 1 0 -3.084345 -1.408793 -1.261656 17 6 0 -1.657988 2.097888 0.201381 18 1 0 -1.292341 3.021959 0.622330 19 1 0 -2.574898 2.222930 -0.353989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389751 0.000000 3 C 2.485811 1.489207 0.000000 4 C 2.892549 2.513950 1.487936 0.000000 5 C 2.421406 2.751397 2.502826 1.477870 0.000000 6 C 1.410529 2.399775 2.859888 2.484178 1.388935 7 H 1.085342 2.160615 3.462480 3.975733 3.401687 8 H 2.166945 1.091476 2.213110 3.486505 3.826883 9 H 3.410812 3.840130 3.483985 2.194043 1.091657 10 H 2.166714 3.387349 3.947516 3.462000 2.157608 11 O 2.522722 1.924287 2.456965 2.873827 2.857790 12 O 3.694067 4.005760 4.406373 3.904385 2.972255 13 S 3.063169 2.944008 3.109656 2.757127 2.292503 14 C 3.646302 2.459307 1.339752 2.498849 3.767357 15 H 4.563405 3.468682 2.136162 2.790500 4.228529 16 H 4.003985 2.721982 2.135367 3.496460 4.636691 17 C 4.221379 3.776444 2.491644 1.341319 2.460979 18 H 4.874904 4.648227 3.489803 2.134952 2.732026 19 H 4.919185 4.232701 2.779499 2.137600 3.466171 6 7 8 9 10 6 C 0.000000 7 H 2.170358 0.000000 8 H 3.396510 2.517258 0.000000 9 H 2.151877 4.302699 4.909809 0.000000 10 H 1.092069 2.493671 4.298561 2.484812 0.000000 11 O 2.927938 3.212115 2.300938 3.711475 3.785639 12 O 3.143362 4.220747 4.667426 3.102278 3.357230 13 S 2.748122 3.839156 3.629949 2.772420 3.408821 14 C 4.168897 4.497487 2.694952 4.666202 5.245986 15 H 4.869955 5.472966 3.773626 4.962438 5.928881 16 H 4.812936 4.665148 2.515234 5.606632 5.868934 17 C 3.676823 5.299947 4.662685 2.671613 4.535001 18 H 4.052126 5.933973 5.601781 2.488612 4.723173 19 H 4.589325 5.983281 4.957035 3.750531 5.509207 11 12 13 14 15 11 O 0.000000 12 O 2.614096 0.000000 13 S 1.472808 1.430106 0.000000 14 C 3.411808 5.600509 4.226026 0.000000 15 H 4.229120 6.217813 4.827010 1.081218 0.000000 16 H 3.785537 6.217558 4.863866 1.080832 1.803298 17 C 3.968467 4.754372 3.652505 2.978382 2.752600 18 H 4.666070 4.899646 4.032190 4.056889 3.777759 19 H 4.512509 5.632453 4.416193 2.749379 2.152799 16 17 18 19 16 H 0.000000 17 C 4.058544 0.000000 18 H 5.137338 1.079260 0.000000 19 H 3.777937 1.079257 1.799055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126409 -1.589240 1.192532 2 6 0 -0.668119 -1.551159 0.052935 3 6 0 -1.558477 -0.379953 -0.177884 4 6 0 -1.053240 0.914907 0.353176 5 6 0 0.208778 0.829600 1.117464 6 6 0 0.573687 -0.363368 1.728044 7 1 0 0.519821 -2.527356 1.570859 8 1 0 -0.868368 -2.453409 -0.527724 9 1 0 0.625585 1.772980 1.475266 10 1 0 1.306634 -0.367559 2.537603 11 8 0 0.646120 -0.840620 -1.159828 12 8 0 2.759107 0.479314 -0.368274 13 16 0 1.396570 0.371184 -0.788992 14 6 0 -2.732779 -0.527418 -0.805741 15 1 0 -3.426152 0.285105 -0.973294 16 1 0 -3.086230 -1.472019 -1.194327 17 6 0 -1.683842 2.084283 0.168687 18 1 0 -1.324093 3.022150 0.563389 19 1 0 -2.608635 2.185702 -0.378368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5655165 0.9437240 0.8594500 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 347.9899559968 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\jr3915\Desktop\TS lab\Alternative pathway\endo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011382 -0.003385 -0.004185 Ang= 1.44 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) = 0.639923138124E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 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 0.001659828 0.000572600 0.001777272 2 6 0.000281943 0.000851474 -0.002491469 3 6 -0.000595928 0.000103272 -0.000102071 4 6 -0.000333892 0.000086525 0.000051318 5 6 0.000462482 0.001393380 -0.001533956 6 6 0.000255569 -0.002367760 0.000473132 7 1 -0.000127323 -0.000017170 0.000151521 8 1 -0.000170699 -0.000191179 0.000032618 9 1 -0.000060074 0.000102000 0.000187378 10 1 -0.000131619 -0.000007987 0.000089927 11 8 -0.001858982 -0.002378949 0.000112860 12 8 0.000210653 0.000030612 0.000168086 13 16 0.000319262 0.001846031 0.001063864 14 6 0.000045925 0.000043803 0.000061108 15 1 0.000012411 0.000003157 -0.000022998 16 1 -0.000001578 0.000001222 0.000011491 17 6 0.000022360 -0.000075583 -0.000010644 18 1 0.000002519 0.000001796 0.000005579 19 1 0.000007145 0.000002755 -0.000025015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491469 RMS 0.000818586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522214 RMS 0.000554313 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05051 0.00212 0.00875 0.01082 0.01232 Eigenvalues --- 0.01712 0.01836 0.01939 0.01971 0.02075 Eigenvalues --- 0.02405 0.02882 0.04101 0.04418 0.04569 Eigenvalues --- 0.05135 0.07218 0.07857 0.08523 0.08583 Eigenvalues --- 0.08903 0.10154 0.10462 0.10675 0.10792 Eigenvalues --- 0.10913 0.13930 0.14425 0.14816 0.15775 Eigenvalues --- 0.18011 0.20322 0.25967 0.26333 0.26845 Eigenvalues --- 0.26934 0.27252 0.27916 0.27941 0.28098 Eigenvalues --- 0.29936 0.36904 0.37793 0.39071 0.45671 Eigenvalues --- 0.49822 0.56273 0.61119 0.75241 0.75918 Eigenvalues --- 0.77657 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R14 D37 1 0.77351 -0.20179 0.19417 -0.18540 -0.17140 D1 D11 D30 D4 R2 1 0.16856 -0.16093 0.15394 0.14458 0.14171 RFO step: Lambda0=1.742504451D-04 Lambda=-7.40661100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00829802 RMS(Int)= 0.00003789 Iteration 2 RMS(Cart)= 0.00005234 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62625 0.00193 0.00000 -0.00288 -0.00289 2.62336 R2 2.66551 -0.00103 0.00000 0.00357 0.00357 2.66908 R3 2.05100 0.00002 0.00000 0.00020 0.00020 2.05120 R4 2.81419 0.00030 0.00000 -0.00140 -0.00141 2.81279 R5 2.06259 0.00017 0.00000 0.00016 0.00016 2.06275 R6 3.63638 -0.00194 0.00000 0.04312 0.04312 3.67949 R7 2.81179 0.00007 0.00000 0.00008 0.00008 2.81187 R8 2.53177 -0.00008 0.00000 0.00024 0.00024 2.53200 R9 2.79277 0.00043 0.00000 -0.00010 -0.00009 2.79268 R10 2.53472 -0.00007 0.00000 0.00017 0.00017 2.53490 R11 2.62471 0.00184 0.00000 -0.00234 -0.00234 2.62237 R12 2.06293 0.00013 0.00000 0.00010 0.00010 2.06303 R13 2.06371 -0.00002 0.00000 -0.00022 -0.00022 2.06349 R14 2.78320 0.00214 0.00000 -0.00328 -0.00328 2.77992 R15 2.70251 0.00025 0.00000 -0.00102 -0.00102 2.70149 R16 2.04321 0.00000 0.00000 -0.00010 -0.00010 2.04311 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R18 2.03951 0.00000 0.00000 0.00006 0.00006 2.03956 R19 2.03950 0.00001 0.00000 0.00009 0.00009 2.03959 A1 2.05872 -0.00017 0.00000 0.00215 0.00210 2.06082 A2 2.11385 0.00017 0.00000 0.00082 0.00083 2.11468 A3 2.09892 -0.00001 0.00000 -0.00204 -0.00202 2.09690 A4 2.08341 0.00029 0.00000 0.00470 0.00464 2.08804 A5 2.11586 -0.00019 0.00000 -0.00024 -0.00025 2.11561 A6 1.70768 -0.00050 0.00000 -0.00856 -0.00854 1.69913 A7 2.04651 -0.00007 0.00000 -0.00097 -0.00098 2.04553 A8 1.59105 -0.00036 0.00000 -0.00425 -0.00423 1.58681 A9 1.66619 0.00075 0.00000 0.00095 0.00095 1.66714 A10 2.01095 -0.00025 0.00000 0.00166 0.00162 2.01257 A11 2.10611 0.00017 0.00000 -0.00040 -0.00038 2.10573 A12 2.16599 0.00008 0.00000 -0.00128 -0.00126 2.16473 A13 2.00899 0.00015 0.00000 0.00206 0.00203 2.01102 A14 2.15311 -0.00011 0.00000 -0.00069 -0.00068 2.15243 A15 2.12107 -0.00004 0.00000 -0.00137 -0.00135 2.11972 A16 2.09587 0.00001 0.00000 0.00296 0.00291 2.09877 A17 2.03271 -0.00003 0.00000 0.00043 0.00042 2.03313 A18 2.09191 -0.00006 0.00000 0.00102 0.00101 2.09292 A19 2.09008 -0.00012 0.00000 0.00120 0.00117 2.09125 A20 2.08395 0.00005 0.00000 -0.00141 -0.00140 2.08255 A21 2.10077 0.00006 0.00000 0.00076 0.00077 2.10153 A22 2.08647 -0.00252 0.00000 -0.00670 -0.00670 2.07977 A23 2.24177 0.00008 0.00000 0.00376 0.00376 2.24553 A24 2.15556 0.00000 0.00000 0.00026 0.00026 2.15582 A25 2.15474 0.00000 0.00000 -0.00024 -0.00024 2.15449 A26 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 A27 2.15386 0.00000 0.00000 0.00006 0.00006 2.15392 A28 2.15855 0.00000 0.00000 -0.00003 -0.00003 2.15852 A29 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97068 D1 -0.52787 -0.00003 0.00000 0.01798 0.01799 -0.50988 D2 2.91211 -0.00015 0.00000 0.00453 0.00454 2.91664 D3 1.14407 -0.00068 0.00000 0.00898 0.00897 1.15304 D4 2.77711 0.00003 0.00000 0.01169 0.01171 2.78881 D5 -0.06610 -0.00009 0.00000 -0.00175 -0.00175 -0.06785 D6 -1.83413 -0.00062 0.00000 0.00270 0.00269 -1.83145 D7 0.00604 -0.00017 0.00000 -0.00219 -0.00219 0.00385 D8 -2.99727 -0.00010 0.00000 -0.00671 -0.00671 -3.00397 D9 2.98570 -0.00021 0.00000 0.00431 0.00430 2.99000 D10 -0.01761 -0.00015 0.00000 -0.00021 -0.00021 -0.01782 D11 0.55052 0.00003 0.00000 -0.01717 -0.01718 0.53334 D12 -2.57440 -0.00009 0.00000 -0.01609 -0.01610 -2.59049 D13 -2.87776 0.00012 0.00000 -0.00418 -0.00418 -2.88195 D14 0.28051 -0.00001 0.00000 -0.00310 -0.00310 0.27741 D15 -1.18909 0.00078 0.00000 -0.00540 -0.00539 -1.19448 D16 1.96918 0.00065 0.00000 -0.00432 -0.00431 1.96487 D17 -0.88989 -0.00031 0.00000 -0.01046 -0.01046 -0.90035 D18 1.20217 -0.00013 0.00000 -0.00729 -0.00729 1.19488 D19 -3.02986 -0.00019 0.00000 -0.00871 -0.00871 -3.03857 D20 -0.07524 0.00013 0.00000 0.00116 0.00116 -0.07407 D21 3.07130 -0.00001 0.00000 0.00148 0.00148 3.07279 D22 3.04903 0.00026 0.00000 0.00005 0.00005 3.04908 D23 -0.08761 0.00012 0.00000 0.00037 0.00037 -0.08724 D24 3.11118 0.00009 0.00000 -0.00011 -0.00011 3.11106 D25 -0.02683 0.00008 0.00000 -0.00063 -0.00063 -0.02746 D26 -0.01220 -0.00005 0.00000 0.00104 0.00104 -0.01116 D27 3.13299 -0.00006 0.00000 0.00052 0.00052 3.13351 D28 -0.42435 -0.00023 0.00000 0.01437 0.01438 -0.40997 D29 3.09058 0.00001 0.00000 0.00158 0.00158 3.09215 D30 2.71240 -0.00010 0.00000 0.01406 0.01406 2.72646 D31 -0.05586 0.00015 0.00000 0.00126 0.00127 -0.05460 D32 3.12862 0.00007 0.00000 0.00013 0.00013 3.12875 D33 0.00055 0.00005 0.00000 -0.00015 -0.00015 0.00040 D34 -0.00771 -0.00008 0.00000 0.00046 0.00046 -0.00725 D35 -3.13579 -0.00009 0.00000 0.00018 0.00018 -3.13561 D36 0.48175 0.00020 0.00000 -0.01478 -0.01479 0.46697 D37 -2.79947 0.00014 0.00000 -0.01039 -0.01039 -2.80987 D38 -3.04582 -0.00005 0.00000 -0.00166 -0.00166 -3.04747 D39 -0.04386 -0.00011 0.00000 0.00273 0.00273 -0.04113 D40 1.84823 -0.00019 0.00000 0.00884 0.00884 1.85707 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.032066 0.001800 NO RMS Displacement 0.008304 0.001200 NO Predicted change in Energy= 5.035435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099444 -1.622394 1.159787 2 6 0 -0.691027 -1.550069 0.020889 3 6 0 -1.558048 -0.360335 -0.198946 4 6 0 -1.043760 0.915283 0.368841 5 6 0 0.203697 0.798148 1.152477 6 6 0 0.554880 -0.413459 1.730735 7 1 0 0.481770 -2.572761 1.518716 8 1 0 -0.898625 -2.436786 -0.580890 9 1 0 0.625420 1.728194 1.538470 10 1 0 1.280770 -0.447107 2.545787 11 8 0 0.662278 -0.824030 -1.176044 12 8 0 2.769691 0.471073 -0.329493 13 16 0 1.412379 0.373680 -0.767527 14 6 0 -2.723852 -0.475527 -0.849257 15 1 0 -3.401643 0.351176 -1.010744 16 1 0 -3.084995 -1.405842 -1.264327 17 6 0 -1.655550 2.096976 0.199449 18 1 0 -1.289964 3.021181 0.620231 19 1 0 -2.569565 2.222818 -0.360591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388223 0.000000 3 C 2.487212 1.488462 0.000000 4 C 2.893495 2.514648 1.487978 0.000000 5 C 2.422797 2.755929 2.504431 1.477821 0.000000 6 C 1.412419 2.401612 2.861984 2.485147 1.387697 7 H 1.085450 2.159824 3.464975 3.976922 3.402129 8 H 2.165486 1.091559 2.211869 3.487036 3.832032 9 H 3.412696 3.844879 3.485413 2.194315 1.091708 10 H 2.167447 3.388158 3.949680 3.463905 2.156863 11 O 2.531852 1.947104 2.469732 2.884865 2.874676 12 O 3.705507 4.022978 4.408810 3.902230 2.981197 13 S 3.069633 2.957486 3.112153 2.759943 2.308137 14 C 3.650008 2.458489 1.339877 2.498164 3.768252 15 H 4.567690 3.467916 2.136377 2.789460 4.228213 16 H 4.007976 2.720968 2.135343 3.495927 4.638320 17 C 4.223264 3.776655 2.491305 1.341409 2.460085 18 H 4.876921 4.649114 3.489638 2.135092 2.730602 19 H 4.921464 4.231915 2.778844 2.137709 3.465551 6 7 8 9 10 6 C 0.000000 7 H 2.170917 0.000000 8 H 3.398549 2.516411 0.000000 9 H 2.151423 4.303399 4.915431 0.000000 10 H 1.091952 2.492324 4.299382 2.485177 0.000000 11 O 2.937595 3.217511 2.321984 3.726096 3.791652 12 O 3.151559 4.232657 4.687791 3.109266 3.365587 13 S 2.756121 3.843756 3.643390 2.787765 3.416000 14 C 4.172564 4.503520 2.692584 4.666395 5.250154 15 H 4.873853 5.479824 3.771287 4.961039 5.933899 16 H 4.817043 4.672135 2.512000 5.607587 5.873333 17 C 3.678739 5.302362 4.662280 2.670543 4.538682 18 H 4.053815 5.936203 5.602253 2.486699 4.727098 19 H 4.591923 5.986653 4.955046 3.749535 5.513674 11 12 13 14 15 11 O 0.000000 12 O 2.614409 0.000000 13 S 1.471070 1.429565 0.000000 14 C 3.419666 5.598680 4.223297 0.000000 15 H 4.233661 6.209980 4.820215 1.081165 0.000000 16 H 3.793198 6.218848 4.862086 1.080830 1.803243 17 C 3.974491 4.744059 3.649244 2.976377 2.749768 18 H 4.671562 4.887312 4.029614 4.054922 3.774678 19 H 4.515866 5.619362 4.409170 2.746573 2.148975 16 17 18 19 16 H 0.000000 17 C 4.056561 0.000000 18 H 5.135390 1.079290 0.000000 19 H 3.774862 1.079307 1.799104 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119422 -1.601028 1.184101 2 6 0 -0.681962 -1.554326 0.051509 3 6 0 -1.560435 -0.375343 -0.180451 4 6 0 -1.051198 0.913760 0.360814 5 6 0 0.204256 0.819779 1.134738 6 6 0 0.570374 -0.379004 1.730203 7 1 0 0.512592 -2.542113 1.555555 8 1 0 -0.887951 -2.452772 -0.533182 9 1 0 0.622037 1.759547 1.500966 10 1 0 1.303917 -0.393063 2.538951 11 8 0 0.654516 -0.838215 -1.170058 12 8 0 2.759150 0.487605 -0.365166 13 16 0 1.398718 0.372126 -0.788895 14 6 0 -2.731167 -0.510736 -0.817887 15 1 0 -3.416990 0.307757 -0.987100 16 1 0 -3.088637 -1.450793 -1.213744 17 6 0 -1.673933 2.087563 0.177060 18 1 0 -1.311920 3.021644 0.578689 19 1 0 -2.593998 2.196673 -0.376547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575549 0.9419311 0.8588337 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 347.7174676249 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\jr3915\Desktop\TS lab\Alternative pathway\endo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003338 0.000800 0.001252 Ang= -0.42 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) = 0.643920765953E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0002 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 -0.000234985 -0.000109353 -0.000285388 2 6 -0.000181821 -0.000174565 0.000474611 3 6 0.000154114 -0.000013106 -0.000014385 4 6 0.000057965 -0.000015432 -0.000017495 5 6 -0.000153618 -0.000160452 0.000234046 6 6 -0.000002315 0.000341163 -0.000043036 7 1 0.000032564 0.000000944 -0.000032328 8 1 0.000051570 0.000046765 -0.000020270 9 1 0.000024244 -0.000014692 -0.000044033 10 1 0.000030987 -0.000005529 -0.000018985 11 8 0.000255891 0.000366182 -0.000065961 12 8 -0.000009938 0.000003361 -0.000046895 13 16 -0.000012149 -0.000267374 -0.000101166 14 6 -0.000003685 -0.000010358 -0.000019468 15 1 -0.000003415 0.000000539 0.000005497 16 1 -0.000000003 -0.000000837 -0.000003943 17 6 -0.000005214 0.000012857 -0.000002865 18 1 -0.000000169 -0.000000554 -0.000001765 19 1 -0.000000023 0.000000440 0.000003828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474611 RMS 0.000131666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410560 RMS 0.000085000 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06099 0.00212 0.00905 0.01086 0.01274 Eigenvalues --- 0.01711 0.01839 0.01940 0.01974 0.02092 Eigenvalues --- 0.02438 0.02884 0.04119 0.04418 0.04574 Eigenvalues --- 0.05140 0.07217 0.07879 0.08524 0.08584 Eigenvalues --- 0.08917 0.10161 0.10465 0.10676 0.10792 Eigenvalues --- 0.10916 0.13935 0.14429 0.14816 0.15777 Eigenvalues --- 0.18012 0.20326 0.25967 0.26336 0.26845 Eigenvalues --- 0.26934 0.27254 0.27922 0.27942 0.28098 Eigenvalues --- 0.30106 0.36909 0.37797 0.39072 0.45672 Eigenvalues --- 0.49822 0.56282 0.61117 0.75239 0.75916 Eigenvalues --- 0.77655 Eigenvectors required to have negative eigenvalues: R6 D36 R14 D28 D37 1 0.77006 -0.19907 -0.19325 0.19113 -0.16931 D1 D11 D30 R2 D4 1 0.16917 -0.16170 0.15361 0.14766 0.14458 RFO step: Lambda0=4.335265223D-06 Lambda=-1.60606167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147498 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62336 -0.00029 0.00000 0.00056 0.00056 2.62392 R2 2.66908 0.00019 0.00000 -0.00064 -0.00064 2.66845 R3 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05118 R4 2.81279 -0.00007 0.00000 0.00013 0.00013 2.81292 R5 2.06275 -0.00004 0.00000 -0.00003 -0.00003 2.06272 R6 3.67949 0.00033 0.00000 -0.00638 -0.00638 3.67312 R7 2.81187 -0.00003 0.00000 -0.00002 -0.00002 2.81185 R8 2.53200 0.00002 0.00000 -0.00002 -0.00002 2.53198 R9 2.79268 -0.00008 0.00000 0.00002 0.00002 2.79269 R10 2.53490 0.00001 0.00000 -0.00003 -0.00003 2.53487 R11 2.62237 -0.00021 0.00000 0.00060 0.00060 2.62297 R12 2.06303 -0.00002 0.00000 0.00001 0.00001 2.06304 R13 2.06349 0.00001 0.00000 0.00003 0.00003 2.06352 R14 2.77992 -0.00027 0.00000 0.00077 0.00077 2.78069 R15 2.70149 -0.00002 0.00000 0.00022 0.00022 2.70170 R16 2.04311 0.00000 0.00000 0.00002 0.00002 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R19 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 A1 2.06082 0.00000 0.00000 -0.00030 -0.00030 2.06052 A2 2.11468 -0.00001 0.00000 -0.00018 -0.00018 2.11450 A3 2.09690 0.00001 0.00000 0.00035 0.00035 2.09725 A4 2.08804 -0.00001 0.00000 -0.00035 -0.00035 2.08769 A5 2.11561 0.00003 0.00000 -0.00005 -0.00005 2.11556 A6 1.69913 0.00005 0.00000 0.00117 0.00117 1.70030 A7 2.04553 -0.00001 0.00000 0.00016 0.00016 2.04569 A8 1.58681 0.00003 0.00000 -0.00015 -0.00014 1.58667 A9 1.66714 -0.00011 0.00000 -0.00020 -0.00020 1.66693 A10 2.01257 0.00006 0.00000 -0.00022 -0.00022 2.01235 A11 2.10573 -0.00004 0.00000 0.00005 0.00005 2.10578 A12 2.16473 -0.00002 0.00000 0.00018 0.00018 2.16492 A13 2.01102 -0.00004 0.00000 -0.00029 -0.00029 2.01073 A14 2.15243 0.00002 0.00000 0.00011 0.00011 2.15253 A15 2.11972 0.00002 0.00000 0.00018 0.00018 2.11991 A16 2.09877 0.00002 0.00000 -0.00039 -0.00039 2.09838 A17 2.03313 0.00000 0.00000 -0.00004 -0.00004 2.03309 A18 2.09292 0.00000 0.00000 -0.00023 -0.00023 2.09269 A19 2.09125 0.00001 0.00000 -0.00024 -0.00024 2.09101 A20 2.08255 -0.00001 0.00000 0.00026 0.00026 2.08281 A21 2.10153 0.00000 0.00000 -0.00011 -0.00011 2.10142 A22 2.07977 0.00041 0.00000 0.00101 0.00101 2.08078 A23 2.24553 0.00000 0.00000 -0.00064 -0.00064 2.24489 A24 2.15582 0.00000 0.00000 -0.00004 -0.00004 2.15578 A25 2.15449 0.00000 0.00000 0.00004 0.00004 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15392 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -0.50988 0.00004 0.00000 -0.00205 -0.00205 -0.51193 D2 2.91664 0.00001 0.00000 -0.00111 -0.00111 2.91554 D3 1.15304 0.00010 0.00000 -0.00160 -0.00160 1.15145 D4 2.78881 0.00003 0.00000 -0.00112 -0.00112 2.78769 D5 -0.06785 0.00000 0.00000 -0.00018 -0.00018 -0.06803 D6 -1.83145 0.00010 0.00000 -0.00068 -0.00068 -1.83213 D7 0.00385 0.00003 0.00000 0.00019 0.00019 0.00404 D8 -3.00397 0.00002 0.00000 0.00098 0.00098 -3.00299 D9 2.99000 0.00003 0.00000 -0.00077 -0.00077 2.98923 D10 -0.01782 0.00002 0.00000 0.00002 0.00002 -0.01780 D11 0.53334 -0.00003 0.00000 0.00146 0.00146 0.53480 D12 -2.59049 -0.00001 0.00000 0.00101 0.00101 -2.58948 D13 -2.88195 0.00000 0.00000 0.00052 0.00052 -2.88142 D14 0.27741 0.00002 0.00000 0.00008 0.00008 0.27749 D15 -1.19448 -0.00011 0.00000 0.00023 0.00023 -1.19425 D16 1.96487 -0.00009 0.00000 -0.00021 -0.00021 1.96466 D17 -0.90035 0.00008 0.00000 0.00260 0.00260 -0.89775 D18 1.19488 0.00007 0.00000 0.00233 0.00233 1.19721 D19 -3.03857 0.00006 0.00000 0.00246 0.00246 -3.03611 D20 -0.07407 -0.00001 0.00000 0.00086 0.00086 -0.07321 D21 3.07279 0.00001 0.00000 0.00066 0.00066 3.07345 D22 3.04908 -0.00003 0.00000 0.00132 0.00132 3.05040 D23 -0.08724 -0.00001 0.00000 0.00112 0.00112 -0.08612 D24 3.11106 -0.00001 0.00000 0.00027 0.00027 3.11133 D25 -0.02746 -0.00001 0.00000 0.00030 0.00030 -0.02715 D26 -0.01116 0.00000 0.00000 -0.00021 -0.00021 -0.01137 D27 3.13351 0.00001 0.00000 -0.00018 -0.00018 3.13333 D28 -0.40997 0.00005 0.00000 -0.00270 -0.00270 -0.41267 D29 3.09215 -0.00002 0.00000 -0.00072 -0.00072 3.09144 D30 2.72646 0.00004 0.00000 -0.00250 -0.00250 2.72396 D31 -0.05460 -0.00003 0.00000 -0.00052 -0.00052 -0.05512 D32 3.12875 -0.00001 0.00000 0.00006 0.00006 3.12881 D33 0.00040 0.00000 0.00000 0.00011 0.00011 0.00050 D34 -0.00725 0.00001 0.00000 -0.00015 -0.00015 -0.00740 D35 -3.13561 0.00001 0.00000 -0.00010 -0.00010 -3.13571 D36 0.46697 -0.00005 0.00000 0.00226 0.00226 0.46923 D37 -2.80987 -0.00005 0.00000 0.00149 0.00149 -2.80838 D38 -3.04747 0.00002 0.00000 0.00025 0.00025 -3.04722 D39 -0.04113 0.00002 0.00000 -0.00052 -0.00052 -0.04165 D40 1.85707 0.00009 0.00000 -0.00136 -0.00136 1.85571 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007058 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy= 1.364758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099371 -1.621870 1.160066 2 6 0 -0.690178 -1.549470 0.020175 3 6 0 -1.557929 -0.360111 -0.199290 4 6 0 -1.043868 0.915558 0.368565 5 6 0 0.204536 0.798441 1.150714 6 6 0 0.554912 -0.413080 1.730403 7 1 0 0.481247 -2.572340 1.519167 8 1 0 -0.897042 -2.436143 -0.581890 9 1 0 0.626647 1.728512 1.536230 10 1 0 1.280758 -0.446259 2.545533 11 8 0 0.660067 -0.823439 -1.174734 12 8 0 2.770389 0.467338 -0.328613 13 16 0 1.412484 0.373209 -0.765894 14 6 0 -2.723639 -0.475697 -0.849680 15 1 0 -3.401742 0.350782 -1.011071 16 1 0 -3.084420 -1.406092 -1.264890 17 6 0 -1.656398 2.097014 0.200322 18 1 0 -1.290846 3.021201 0.621163 19 1 0 -2.571046 2.222663 -0.358715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.487273 1.488532 0.000000 4 C 2.893442 2.514524 1.487969 0.000000 5 C 2.422612 2.755234 2.504203 1.477830 0.000000 6 C 1.412082 2.401357 2.861926 2.485151 1.388015 7 H 1.085438 2.159972 3.464865 3.976844 3.402130 8 H 2.165708 1.091542 2.212026 3.486950 3.831177 9 H 3.412415 3.844166 3.485219 2.194301 1.091711 10 H 2.167314 3.388081 3.949635 3.463757 2.157093 11 O 2.530447 1.943730 2.466914 2.882581 2.871534 12 O 3.703416 4.020534 4.408598 3.903270 2.980208 13 S 3.068212 2.955636 3.111616 2.759493 2.305069 14 C 3.649956 2.458577 1.339869 2.498268 3.768184 15 H 4.567602 3.467997 2.136353 2.789613 4.228350 16 H 4.007929 2.721092 2.135358 3.496010 4.638139 17 C 4.223024 3.776623 2.491356 1.341395 2.460206 18 H 4.876600 4.648980 3.489663 2.135073 2.730797 19 H 4.921205 4.232045 2.778947 2.137694 3.465637 6 7 8 9 10 6 C 0.000000 7 H 2.170818 0.000000 8 H 3.398184 2.516480 0.000000 9 H 2.151572 4.303343 4.914510 0.000000 10 H 1.091966 2.492562 4.299212 2.485192 0.000000 11 O 2.935860 3.216789 2.318807 3.723291 3.790502 12 O 3.150083 4.230142 4.684485 3.108670 3.363684 13 S 2.754120 3.842521 3.641459 2.784629 3.413857 14 C 4.172487 4.503182 2.692864 4.666425 5.250098 15 H 4.873836 5.479448 3.771561 4.961330 5.933844 16 H 4.816907 4.671733 2.512392 5.607498 5.873276 17 C 3.678534 5.302052 4.662402 2.670720 4.538187 18 H 4.053581 5.935859 5.602233 2.487001 4.726481 19 H 4.591641 5.986233 4.955459 3.749699 5.513093 11 12 13 14 15 11 O 0.000000 12 O 2.614477 0.000000 13 S 1.471479 1.429679 0.000000 14 C 3.417023 5.598676 4.223172 0.000000 15 H 4.231297 6.210841 4.820518 1.081174 0.000000 16 H 3.790619 6.218131 4.861796 1.080831 1.803254 17 C 3.973139 4.746795 3.650084 2.976634 2.750095 18 H 4.670392 4.890596 4.030358 4.055190 3.775076 19 H 4.514943 5.622544 4.410758 2.746904 2.149317 16 17 18 19 16 H 0.000000 17 C 4.056827 0.000000 18 H 5.135662 1.079285 0.000000 19 H 3.775258 1.079301 1.799092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121455 -1.598710 1.186002 2 6 0 -0.679726 -1.554046 0.052822 3 6 0 -1.560066 -0.376481 -0.179712 4 6 0 -1.051839 0.913784 0.359707 5 6 0 0.205082 0.821845 1.131510 6 6 0 0.571783 -0.375773 1.729697 7 1 0 0.515200 -2.539097 1.558579 8 1 0 -0.884560 -2.453356 -0.530916 9 1 0 0.622659 1.762447 1.495833 10 1 0 1.305768 -0.387722 2.538098 11 8 0 0.652379 -0.838323 -1.168376 12 8 0 2.759295 0.485995 -0.366769 13 16 0 1.398099 0.372095 -0.788849 14 6 0 -2.730962 -0.514067 -0.816360 15 1 0 -3.417892 0.303402 -0.986088 16 1 0 -3.087499 -1.455004 -1.210968 17 6 0 -1.676414 2.086602 0.176011 18 1 0 -1.314997 3.021476 0.576317 19 1 0 -2.597519 2.194052 -0.376175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589308 0.9421940 0.8589731 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 347.7628778314 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\jr3915\Desktop\TS lab\Alternative pathway\endo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 -0.000220 -0.000300 Ang= 0.09 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) = 0.644062049588E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0002 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 -0.000000418 0.000002654 0.000000422 2 6 -0.000010709 -0.000002083 -0.000000737 3 6 0.000005429 -0.000000837 0.000006717 4 6 -0.000002455 -0.000000104 -0.000005029 5 6 0.000003991 0.000008111 0.000000933 6 6 0.000000911 -0.000011520 0.000006345 7 1 0.000001983 -0.000000242 -0.000001200 8 1 0.000000653 0.000002661 -0.000000427 9 1 -0.000000873 0.000001525 0.000001405 10 1 0.000000842 -0.000000644 -0.000000225 11 8 0.000004218 -0.000009939 0.000001463 12 8 -0.000002043 0.000000426 0.000005293 13 16 -0.000002210 0.000009414 -0.000012493 14 6 0.000000485 0.000000447 -0.000002074 15 1 -0.000000023 -0.000000012 -0.000000223 16 1 -0.000000045 -0.000000003 -0.000000011 17 6 0.000000324 -0.000000058 -0.000000058 18 1 0.000000080 0.000000133 -0.000000056 19 1 -0.000000138 0.000000072 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012493 RMS 0.000004006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013427 RMS 0.000003415 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06031 0.00203 0.00940 0.01086 0.01287 Eigenvalues --- 0.01708 0.01841 0.01939 0.01973 0.02102 Eigenvalues --- 0.02456 0.02883 0.04104 0.04418 0.04571 Eigenvalues --- 0.05184 0.07218 0.07903 0.08524 0.08585 Eigenvalues --- 0.08921 0.10165 0.10465 0.10676 0.10793 Eigenvalues --- 0.10916 0.13936 0.14428 0.14816 0.15781 Eigenvalues --- 0.18014 0.20328 0.25967 0.26341 0.26845 Eigenvalues --- 0.26934 0.27256 0.27927 0.27942 0.28099 Eigenvalues --- 0.30376 0.36908 0.37800 0.39071 0.45672 Eigenvalues --- 0.49821 0.56282 0.61143 0.75233 0.75911 Eigenvalues --- 0.77648 Eigenvectors required to have negative eigenvalues: R6 D36 R14 D28 D1 1 0.77372 -0.19775 -0.19179 0.19046 0.17075 D37 D11 D30 R2 D4 1 -0.16552 -0.16267 0.15407 0.14649 0.14137 RFO step: Lambda0=1.327284012D-10 Lambda=-1.32905671D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015714 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R2 2.66845 0.00000 0.00000 -0.00001 -0.00001 2.66844 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67312 0.00000 0.00000 -0.00008 -0.00008 3.67304 R7 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R8 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62297 0.00001 0.00000 0.00002 0.00002 2.62299 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.78069 0.00000 0.00000 0.00002 0.00002 2.78071 R15 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A2 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08769 0.00000 0.00000 -0.00001 -0.00001 2.08769 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70030 0.00001 0.00000 -0.00004 -0.00004 1.70026 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04570 A8 1.58667 -0.00001 0.00000 0.00007 0.00007 1.58674 A9 1.66693 0.00000 0.00000 -0.00006 -0.00006 1.66687 A10 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A11 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03310 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.08078 0.00000 0.00000 0.00001 0.00001 2.08079 A23 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24487 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -0.51193 0.00000 0.00000 -0.00001 -0.00001 -0.51194 D2 2.91554 0.00000 0.00000 -0.00005 -0.00005 2.91549 D3 1.15145 0.00000 0.00000 0.00005 0.00005 1.15150 D4 2.78769 0.00000 0.00000 0.00006 0.00006 2.78775 D5 -0.06803 0.00000 0.00000 0.00003 0.00003 -0.06801 D6 -1.83213 0.00000 0.00000 0.00012 0.00012 -1.83200 D7 0.00404 0.00000 0.00000 0.00004 0.00004 0.00408 D8 -3.00299 0.00000 0.00000 0.00007 0.00007 -3.00293 D9 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D10 -0.01780 0.00000 0.00000 0.00000 0.00000 -0.01781 D11 0.53480 0.00000 0.00000 -0.00006 -0.00006 0.53473 D12 -2.58948 0.00000 0.00000 -0.00012 -0.00012 -2.58960 D13 -2.88142 0.00000 0.00000 -0.00003 -0.00003 -2.88145 D14 0.27749 0.00000 0.00000 -0.00009 -0.00009 0.27740 D15 -1.19425 -0.00001 0.00000 -0.00006 -0.00006 -1.19431 D16 1.96466 -0.00001 0.00000 -0.00012 -0.00012 1.96454 D17 -0.89775 -0.00001 0.00000 -0.00044 -0.00044 -0.89819 D18 1.19721 -0.00001 0.00000 -0.00044 -0.00044 1.19677 D19 -3.03611 -0.00001 0.00000 -0.00043 -0.00043 -3.03654 D20 -0.07321 0.00000 0.00000 0.00011 0.00011 -0.07311 D21 3.07345 0.00000 0.00000 0.00012 0.00012 3.07357 D22 3.05040 0.00000 0.00000 0.00017 0.00017 3.05057 D23 -0.08612 0.00000 0.00000 0.00018 0.00018 -0.08594 D24 3.11133 0.00000 0.00000 0.00004 0.00004 3.11137 D25 -0.02715 0.00000 0.00000 0.00005 0.00005 -0.02711 D26 -0.01137 0.00000 0.00000 -0.00003 -0.00003 -0.01140 D27 3.13333 0.00000 0.00000 -0.00002 -0.00002 3.13332 D28 -0.41267 0.00000 0.00000 -0.00009 -0.00009 -0.41276 D29 3.09144 0.00000 0.00000 -0.00006 -0.00006 3.09138 D30 2.72396 0.00000 0.00000 -0.00010 -0.00010 2.72385 D31 -0.05512 0.00000 0.00000 -0.00007 -0.00007 -0.05519 D32 3.12881 0.00000 0.00000 0.00000 0.00000 3.12881 D33 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D34 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D35 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13570 D36 0.46923 0.00000 0.00000 0.00002 0.00002 0.46924 D37 -2.80838 0.00000 0.00000 -0.00002 -0.00002 -2.80839 D38 -3.04722 0.00000 0.00000 -0.00002 -0.00002 -3.04724 D39 -0.04165 0.00000 0.00000 -0.00005 -0.00005 -0.04169 D40 1.85571 -0.00001 0.00000 0.00015 0.00015 1.85586 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.578920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,11) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1518 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.616 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2127 -DE/DX = 0.0 ! ! A6 A(1,2,11) 97.4201 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2096 -DE/DX = 0.0 ! ! A8 A(3,2,11) 90.9095 -DE/DX = 0.0 ! ! A9 A(8,2,11) 95.5082 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2993 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.6521 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.0406 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2065 -DE/DX = 0.0 ! ! A14 A(3,4,17) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,17) 121.4617 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.4877 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9025 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8061 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3359 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4027 -DE/DX = 0.0 ! ! A22 A(2,11,13) 119.2199 -DE/DX = 0.0 ! ! A23 A(11,13,12) 128.6226 -DE/DX = 0.0 ! ! A24 A(3,14,15) 123.5169 -DE/DX = 0.0 ! ! A25 A(3,14,16) 123.4457 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.4101 -DE/DX = 0.0 ! ! A28 A(4,17,19) 123.6747 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3312 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.0481 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) 65.973 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 159.7228 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.898 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) -104.973 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2315 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.0589 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 171.2703 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.02 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6416 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -148.3663 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -165.0932 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 15.8989 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -68.4257 -DE/DX = 0.0 ! ! D16 D(11,2,3,14) 112.5665 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) -51.4374 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 68.5949 -DE/DX = 0.0 ! ! D19 D(8,2,11,13) -173.9562 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1948 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) 176.0958 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 174.7751 -DE/DX = 0.0 ! ! D23 D(14,3,4,17) -4.9342 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) 178.2662 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) -1.5557 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -0.6513 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) 179.5268 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.644 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 177.1264 -DE/DX = 0.0 ! ! D30 D(17,4,5,6) 156.0713 -DE/DX = 0.0 ! ! D31 D(17,4,5,9) -3.1583 -DE/DX = 0.0 ! ! D32 D(3,4,17,18) 179.2677 -DE/DX = 0.0 ! ! D33 D(3,4,17,19) 0.0288 -DE/DX = 0.0 ! ! D34 D(5,4,17,18) -0.424 -DE/DX = 0.0 ! ! D35 D(5,4,17,19) -179.6629 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8848 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -160.9083 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.5931 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -2.3862 -DE/DX = 0.0 ! ! D40 D(2,11,13,12) 106.3243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099371 -1.621870 1.160066 2 6 0 -0.690178 -1.549470 0.020175 3 6 0 -1.557929 -0.360111 -0.199290 4 6 0 -1.043868 0.915558 0.368565 5 6 0 0.204536 0.798441 1.150714 6 6 0 0.554912 -0.413080 1.730403 7 1 0 0.481247 -2.572340 1.519167 8 1 0 -0.897042 -2.436143 -0.581890 9 1 0 0.626647 1.728512 1.536230 10 1 0 1.280758 -0.446259 2.545533 11 8 0 0.660067 -0.823439 -1.174734 12 8 0 2.770389 0.467338 -0.328613 13 16 0 1.412484 0.373209 -0.765894 14 6 0 -2.723639 -0.475697 -0.849680 15 1 0 -3.401742 0.350782 -1.011071 16 1 0 -3.084420 -1.406092 -1.264890 17 6 0 -1.656398 2.097014 0.200322 18 1 0 -1.290846 3.021201 0.621163 19 1 0 -2.571046 2.222663 -0.358715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.487273 1.488532 0.000000 4 C 2.893442 2.514524 1.487969 0.000000 5 C 2.422612 2.755234 2.504203 1.477830 0.000000 6 C 1.412082 2.401357 2.861926 2.485151 1.388015 7 H 1.085438 2.159972 3.464865 3.976844 3.402130 8 H 2.165708 1.091542 2.212026 3.486950 3.831177 9 H 3.412415 3.844166 3.485219 2.194301 1.091711 10 H 2.167314 3.388081 3.949635 3.463757 2.157093 11 O 2.530447 1.943730 2.466914 2.882581 2.871534 12 O 3.703416 4.020534 4.408598 3.903270 2.980208 13 S 3.068212 2.955636 3.111616 2.759493 2.305069 14 C 3.649956 2.458577 1.339869 2.498268 3.768184 15 H 4.567602 3.467997 2.136353 2.789613 4.228350 16 H 4.007929 2.721092 2.135358 3.496010 4.638139 17 C 4.223024 3.776623 2.491356 1.341395 2.460206 18 H 4.876600 4.648980 3.489663 2.135073 2.730797 19 H 4.921205 4.232045 2.778947 2.137694 3.465637 6 7 8 9 10 6 C 0.000000 7 H 2.170818 0.000000 8 H 3.398184 2.516480 0.000000 9 H 2.151572 4.303343 4.914510 0.000000 10 H 1.091966 2.492562 4.299212 2.485192 0.000000 11 O 2.935860 3.216789 2.318807 3.723291 3.790502 12 O 3.150083 4.230142 4.684485 3.108670 3.363684 13 S 2.754120 3.842521 3.641459 2.784629 3.413857 14 C 4.172487 4.503182 2.692864 4.666425 5.250098 15 H 4.873836 5.479448 3.771561 4.961330 5.933844 16 H 4.816907 4.671733 2.512392 5.607498 5.873276 17 C 3.678534 5.302052 4.662402 2.670720 4.538187 18 H 4.053581 5.935859 5.602233 2.487001 4.726481 19 H 4.591641 5.986233 4.955459 3.749699 5.513093 11 12 13 14 15 11 O 0.000000 12 O 2.614477 0.000000 13 S 1.471479 1.429679 0.000000 14 C 3.417023 5.598676 4.223172 0.000000 15 H 4.231297 6.210841 4.820518 1.081174 0.000000 16 H 3.790619 6.218131 4.861796 1.080831 1.803254 17 C 3.973139 4.746795 3.650084 2.976634 2.750095 18 H 4.670392 4.890596 4.030358 4.055190 3.775076 19 H 4.514943 5.622544 4.410758 2.746904 2.149317 16 17 18 19 16 H 0.000000 17 C 4.056827 0.000000 18 H 5.135662 1.079285 0.000000 19 H 3.775258 1.079301 1.799092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121455 -1.598710 1.186002 2 6 0 -0.679726 -1.554046 0.052822 3 6 0 -1.560066 -0.376481 -0.179712 4 6 0 -1.051839 0.913784 0.359707 5 6 0 0.205082 0.821845 1.131510 6 6 0 0.571783 -0.375773 1.729697 7 1 0 0.515200 -2.539097 1.558579 8 1 0 -0.884560 -2.453356 -0.530916 9 1 0 0.622659 1.762447 1.495833 10 1 0 1.305768 -0.387722 2.538098 11 8 0 0.652379 -0.838323 -1.168376 12 8 0 2.759295 0.485995 -0.366769 13 16 0 1.398099 0.372095 -0.788849 14 6 0 -2.730962 -0.514067 -0.816360 15 1 0 -3.417892 0.303402 -0.986088 16 1 0 -3.087499 -1.455004 -1.210968 17 6 0 -1.676414 2.086602 0.176011 18 1 0 -1.314997 3.021476 0.576317 19 1 0 -2.597519 2.194052 -0.376175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589308 0.9421940 0.8589731 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27313 -0.14405 0.35311 0.16291 2 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 3 1PY 0.04798 -0.09256 -0.04756 0.08848 -0.04915 4 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 5 2 C 1S 0.08923 -0.31018 -0.14160 0.10933 0.37109 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05112 7 1PY 0.03926 -0.09045 -0.02805 -0.04170 0.01022 8 1PZ 0.01722 -0.04571 -0.04842 0.11696 -0.00383 9 3 C 1S 0.07715 -0.33119 -0.20278 -0.31859 0.28880 10 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07031 11 1PY 0.00483 -0.00399 -0.01202 -0.08999 -0.19271 12 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07196 13 4 C 1S 0.09588 -0.31217 -0.20571 -0.29258 -0.33514 14 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 15 1PY -0.02632 0.06633 0.01799 -0.06308 -0.17929 16 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 17 5 C 1S 0.14400 -0.26343 -0.17427 0.14106 -0.34808 18 1PX 0.01457 0.06248 0.03114 0.09307 0.05649 19 1PY -0.04761 0.08562 0.03551 -0.13503 -0.03349 20 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 21 6 C 1S 0.13045 -0.26548 -0.16750 0.38708 -0.13407 22 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 23 1PY 0.01379 0.00093 -0.01110 -0.04453 -0.13035 24 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00742 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 26 8 H 1S 0.02157 -0.09745 -0.04474 0.02226 0.17205 27 9 H 1S 0.04677 -0.07390 -0.06399 0.03667 -0.16197 28 10 H 1S 0.03843 -0.07348 -0.05426 0.14773 -0.05682 29 11 O 1S 0.38060 -0.21640 0.61725 -0.07581 0.03556 30 1PX 0.12134 0.03936 0.10599 -0.01915 -0.03749 31 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 32 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 33 12 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 34 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 35 1PY -0.04844 -0.00705 -0.02097 0.00249 -0.00684 36 1PZ -0.07110 -0.05441 0.01866 0.01521 -0.01369 37 13 S 1S 0.60944 0.10616 0.10002 -0.04457 -0.02019 38 1PX 0.12714 0.26910 -0.26943 -0.00180 0.05261 39 1PY -0.16402 0.07765 -0.24154 0.01685 -0.02019 40 1PZ 0.06213 0.02622 -0.14686 0.04499 -0.02512 41 1D 0 -0.04557 -0.01299 -0.01206 0.00824 -0.00665 42 1D+1 0.04297 0.02580 -0.00204 -0.00744 0.00661 43 1D-1 0.02214 -0.00053 0.02334 -0.00652 -0.00421 44 1D+2 0.03782 0.04198 -0.05624 -0.00152 0.00712 45 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 46 14 C 1S 0.01831 -0.14983 -0.12291 -0.34719 0.30610 47 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 48 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 49 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 50 15 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08968 51 16 H 1S 0.00530 -0.04992 -0.04146 -0.11961 0.14042 52 17 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 53 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 54 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 55 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 56 18 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 57 19 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25404 0.31614 -0.10317 0.12720 -0.23287 2 1PX 0.10198 0.13683 -0.08780 -0.03480 -0.00723 3 1PY 0.12110 0.02040 -0.09788 -0.09383 0.15078 4 1PZ 0.15136 0.15804 -0.14989 -0.04463 0.01537 5 2 C 1S -0.33718 -0.19083 0.25701 0.01058 0.12450 6 1PX -0.09980 0.10036 -0.00879 0.02736 -0.19029 7 1PY 0.07612 -0.08589 -0.18248 -0.07813 0.11420 8 1PZ -0.08853 0.09586 -0.09866 0.12713 -0.14077 9 3 C 1S 0.11434 -0.15251 -0.23521 -0.09444 0.19071 10 1PX -0.19110 -0.21738 -0.07346 -0.05183 0.08653 11 1PY 0.01448 0.05181 -0.27497 -0.00479 -0.16359 12 1PZ -0.09948 -0.09085 -0.11062 -0.01136 -0.00706 13 4 C 1S -0.13669 -0.13257 -0.22261 -0.01153 -0.20529 14 1PX 0.08547 -0.19023 0.12506 0.08291 -0.15203 15 1PY -0.14358 0.18824 0.25553 0.04215 -0.01518 16 1PZ 0.03766 -0.06498 0.12045 0.01197 -0.10745 17 5 C 1S 0.27440 -0.24972 0.27638 0.03122 -0.13712 18 1PX 0.11085 0.08293 0.11752 0.00702 0.19288 19 1PY -0.09736 -0.06290 0.14266 0.07562 -0.14520 20 1PZ 0.10494 0.08881 0.10142 -0.12676 0.12192 21 6 C 1S 0.29099 0.27481 -0.05396 -0.15730 0.20192 22 1PX 0.03889 0.05562 0.02951 -0.02267 0.10864 23 1PY 0.18128 -0.22787 0.22439 -0.04584 0.08966 24 1PZ 0.02155 0.06788 -0.00053 -0.07958 0.08439 25 7 H 1S -0.12287 0.19089 -0.04569 0.08857 -0.18386 26 8 H 1S -0.14887 -0.08233 0.24118 -0.00362 0.06487 27 9 H 1S 0.11843 -0.10621 0.24489 0.03025 -0.06849 28 10 H 1S 0.15102 0.17472 -0.01382 -0.11610 0.17399 29 11 O 1S -0.03825 0.04948 0.10103 -0.46683 -0.17060 30 1PX 0.03849 0.07467 -0.06046 0.15656 0.00898 31 1PY 0.04800 0.00620 -0.09042 0.24142 0.09265 32 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 33 12 O 1S -0.07644 0.00480 0.03292 -0.46372 -0.18800 34 1PX -0.00414 0.01110 0.01148 -0.22391 -0.10928 35 1PY 0.00240 -0.01337 0.00990 -0.00800 -0.01128 36 1PZ 0.01257 -0.01124 0.02395 -0.05705 -0.02904 37 13 S 1S 0.03620 -0.02963 -0.05044 0.48304 0.18343 38 1PX -0.03571 0.03715 0.00154 -0.07595 -0.00604 39 1PY 0.00526 -0.05083 0.02051 0.04413 0.00633 40 1PZ 0.02393 -0.05017 0.04850 0.00854 -0.00184 41 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 42 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 43 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 44 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 45 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 46 14 C 1S 0.36804 0.26026 0.17630 0.10775 -0.22133 47 1PX 0.01917 -0.08249 -0.11022 -0.07723 0.20031 48 1PY 0.00186 0.03998 -0.12431 -0.01260 -0.03573 49 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08845 50 15 H 1S 0.15700 0.17643 0.08391 0.07623 -0.19596 51 16 H 1S 0.16220 0.12232 0.18649 0.08051 -0.14874 52 17 C 1S -0.31826 0.32233 0.18888 -0.03284 0.23912 53 1PX -0.02456 -0.07423 0.01266 0.03137 -0.14366 54 1PY 0.02426 0.04530 0.17896 0.01050 0.16594 55 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06510 56 18 H 1S -0.14102 0.15069 0.19036 -0.00358 0.15955 57 19 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05228 -0.06462 0.17646 0.04288 -0.02842 2 1PX -0.12412 -0.04545 -0.05919 0.27179 0.00263 3 1PY 0.30014 -0.15686 -0.19119 -0.01473 -0.09597 4 1PZ -0.18092 -0.22291 -0.01415 0.05141 -0.02320 5 2 C 1S -0.01958 0.09427 -0.12934 -0.10209 0.04282 6 1PX 0.13305 0.20467 0.04228 0.13315 -0.05148 7 1PY 0.20434 -0.23606 0.06833 0.13851 0.00172 8 1PZ 0.13774 -0.01721 0.23060 -0.21464 0.02404 9 3 C 1S -0.10338 -0.06994 0.18691 0.05001 -0.00996 10 1PX 0.12875 -0.01811 -0.19212 0.06229 0.10219 11 1PY 0.02651 0.31614 0.04844 0.01713 -0.00395 12 1PZ 0.08539 0.01137 -0.01151 -0.18025 0.00386 13 4 C 1S -0.09973 0.02636 -0.20384 -0.05283 0.00964 14 1PX 0.05171 -0.22609 0.00360 0.13466 0.01236 15 1PY -0.13609 -0.09882 -0.15466 -0.00290 0.00259 16 1PZ 0.01240 -0.17701 0.01703 -0.14163 -0.10041 17 5 C 1S -0.02102 0.01758 0.19870 -0.00591 -0.02200 18 1PX -0.04026 0.23077 0.13741 0.13700 0.08572 19 1PY -0.28381 -0.08693 0.15123 0.12922 0.05500 20 1PZ -0.06888 0.11490 0.11220 -0.24813 -0.05033 21 6 C 1S -0.03603 0.01093 -0.17094 -0.06873 -0.00833 22 1PX -0.21680 0.13294 -0.10666 0.15191 0.15640 23 1PY 0.05261 0.25666 0.10046 -0.18456 0.02354 24 1PZ -0.29299 0.01512 -0.11507 -0.09950 0.09054 25 7 H 1S -0.25814 -0.00505 0.17973 0.10785 0.03725 26 8 H 1S -0.18363 0.15493 -0.20176 -0.06602 0.01288 27 9 H 1S -0.18853 0.03491 0.24720 0.05812 0.03000 28 10 H 1S -0.25733 0.07064 -0.19347 -0.01356 0.12127 29 11 O 1S -0.02230 0.02096 0.01655 0.08214 -0.25924 30 1PX -0.04842 -0.04888 0.10780 -0.35965 0.10659 31 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44947 32 1PZ 0.12385 0.10716 -0.06733 0.28536 0.21373 33 12 O 1S 0.05702 -0.07681 0.07428 -0.02910 0.33213 34 1PX 0.03922 -0.09272 0.09429 -0.14357 0.45359 35 1PY -0.01048 -0.00732 -0.00012 0.10515 -0.06849 36 1PZ 0.05968 0.04836 0.02196 0.25006 0.28068 37 13 S 1S -0.04480 0.02690 -0.06439 0.04707 -0.02765 38 1PX -0.04501 0.01623 -0.01315 -0.13916 -0.32972 39 1PY -0.02536 0.01391 -0.03439 0.16461 -0.18628 40 1PZ 0.08929 0.11884 -0.03182 0.37495 0.03905 41 1D 0 -0.00048 0.00585 0.00423 0.01048 0.00125 42 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00195 43 1D-1 -0.01288 -0.01430 0.01518 -0.03004 0.01070 44 1D+2 0.00107 0.00135 -0.01899 0.02438 -0.05890 45 1D-2 0.00368 -0.00881 0.00338 0.00578 0.03262 46 14 C 1S 0.08661 -0.01814 -0.04833 0.00248 -0.00424 47 1PX -0.24747 -0.10960 0.25774 0.10772 -0.06989 48 1PY 0.03872 0.31734 0.16780 0.01318 -0.04042 49 1PZ -0.11402 -0.00913 0.20688 -0.04930 -0.07079 50 15 H 1S 0.18336 0.20045 -0.06807 -0.03355 0.01860 51 16 H 1S 0.09854 -0.15632 -0.23352 -0.02045 0.05792 52 17 C 1S 0.09136 -0.04694 0.03383 0.00579 0.00102 53 1PX -0.17093 -0.19043 -0.18138 0.03862 -0.00434 54 1PY 0.19107 -0.22797 0.26184 0.11641 -0.03616 55 1PZ -0.06953 -0.16654 -0.04595 -0.06553 -0.06932 56 18 H 1S 0.09571 -0.22945 0.12362 0.06460 -0.03882 57 19 H 1S 0.18204 0.12989 0.15272 0.01090 0.02442 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S -0.00162 0.04564 0.04401 -0.04625 -0.00805 2 1PX 0.01796 -0.18594 -0.02095 -0.06422 -0.13069 3 1PY -0.16148 0.19001 0.10868 0.18229 -0.31299 4 1PZ 0.15008 -0.16343 -0.00467 -0.10074 -0.19562 5 2 C 1S 0.02773 0.05372 -0.02175 0.08924 -0.05843 6 1PX -0.11915 0.07944 0.02063 0.07231 0.14871 7 1PY 0.04982 0.35212 -0.11330 -0.08451 0.02900 8 1PZ -0.06480 0.27608 -0.00858 -0.00068 0.21465 9 3 C 1S 0.02458 0.02873 -0.07791 -0.00653 0.04391 10 1PX 0.28658 0.10848 -0.15779 -0.12185 -0.02606 11 1PY 0.06487 -0.10044 -0.03855 0.05880 0.11783 12 1PZ 0.11767 0.08702 -0.18285 -0.08080 0.07492 13 4 C 1S 0.01059 -0.04801 -0.03310 -0.04107 0.04611 14 1PX 0.12797 -0.17912 -0.06584 0.10302 -0.08193 15 1PY -0.27210 0.16235 0.21251 0.05919 -0.08447 16 1PZ -0.01763 -0.09131 -0.10241 0.04509 -0.01961 17 5 C 1S 0.03437 -0.06153 0.02828 -0.07225 -0.08707 18 1PX -0.07732 0.21603 0.10960 -0.07340 0.03746 19 1PY 0.09732 0.37079 -0.15717 0.03651 -0.28052 20 1PZ -0.03844 0.14283 0.00396 -0.05825 0.05390 21 6 C 1S -0.01960 -0.02957 0.03580 0.06213 0.00075 22 1PX 0.05707 0.10381 -0.16384 0.04345 0.13684 23 1PY -0.02882 -0.10248 0.04098 -0.09808 0.33607 24 1PZ 0.18676 0.13964 -0.23079 0.07251 0.11172 25 7 H 1S 0.13704 -0.17910 -0.05155 -0.18174 0.11096 26 8 H 1S 0.02996 -0.30706 0.05822 0.08035 -0.16102 27 9 H 1S 0.05110 0.28632 -0.05482 -0.04179 -0.19690 28 10 H 1S 0.11862 0.11300 -0.19431 0.09812 0.13396 29 11 O 1S 0.06352 0.05261 0.02829 -0.03301 0.05505 30 1PX -0.22423 -0.07825 -0.23833 -0.07240 -0.09801 31 1PY 0.13577 0.00700 0.23938 0.11096 0.02664 32 1PZ -0.27241 -0.00756 -0.20850 0.00307 -0.00485 33 12 O 1S 0.02681 -0.03042 0.11470 0.05548 -0.00254 34 1PX 0.02029 -0.06205 0.13242 0.08935 -0.07647 35 1PY 0.26615 0.11169 0.40072 0.11179 0.21146 36 1PZ -0.18375 -0.03843 -0.05274 -0.04782 0.08946 37 13 S 1S 0.08384 0.00286 0.10268 0.04552 0.01757 38 1PX -0.05178 0.02267 -0.18414 -0.07607 -0.04465 39 1PY 0.26136 0.09156 0.29530 0.06948 0.12613 40 1PZ -0.22071 -0.02565 -0.15099 -0.07978 0.05260 41 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00092 42 1D+1 0.00503 0.01032 0.00527 -0.00598 0.02158 43 1D-1 0.02487 0.00604 0.03026 0.00416 0.00906 44 1D+2 0.04147 0.01007 0.01766 0.00297 0.00734 45 1D-2 0.03846 0.02298 0.06939 0.02537 0.04157 46 14 C 1S -0.00955 0.01146 -0.00635 0.03471 0.03104 47 1PX -0.26274 -0.11221 0.19407 0.02285 0.02241 48 1PY 0.07599 -0.02650 -0.07420 0.50511 -0.22503 49 1PZ -0.14350 -0.03225 0.02704 0.10730 0.00594 50 15 H 1S 0.18068 0.04709 -0.13342 0.25354 -0.13949 51 16 H 1S 0.05183 0.04936 -0.01132 -0.33563 0.15499 52 17 C 1S -0.00806 -0.01149 0.02048 -0.03595 0.02598 53 1PX -0.20066 0.08110 0.00466 0.29584 0.23047 54 1PY 0.20162 -0.20169 -0.24704 0.21326 0.16059 55 1PZ -0.11683 0.00766 -0.10493 0.20594 0.20225 56 18 H 1S 0.04626 -0.10209 -0.17290 0.23809 0.22668 57 19 H 1S 0.18195 -0.07464 0.01973 -0.23976 -0.20809 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01660 0.03309 -0.01372 -0.00816 -0.02314 2 1PX -0.16428 0.11129 0.03276 0.17030 0.08423 3 1PY 0.01769 -0.17163 -0.15086 0.14030 -0.12220 4 1PZ 0.17267 0.23347 -0.01219 0.07373 -0.00270 5 2 C 1S 0.01862 0.00833 -0.01038 -0.01933 0.02811 6 1PX -0.22925 -0.22341 0.09526 0.02495 -0.14671 7 1PY -0.07386 0.19448 0.17710 -0.14001 0.15677 8 1PZ 0.09933 -0.14937 -0.05795 -0.18029 0.01840 9 3 C 1S -0.03137 0.05275 -0.03860 0.04118 0.02719 10 1PX -0.14686 0.22133 -0.10166 -0.01001 0.06746 11 1PY -0.13921 -0.14694 -0.21145 0.20086 -0.22953 12 1PZ 0.24744 0.04124 -0.00752 0.22762 0.02711 13 4 C 1S -0.00347 -0.06103 -0.02318 0.01051 -0.01264 14 1PX -0.05322 -0.22183 -0.00743 -0.30719 0.14577 15 1PY 0.01718 0.13859 0.11379 -0.20494 0.14896 16 1PZ 0.22580 -0.05534 0.34606 0.08138 -0.10387 17 5 C 1S -0.02548 -0.01042 0.01146 -0.02921 0.02886 18 1PX -0.11630 0.19268 -0.28634 0.12628 0.08766 19 1PY 0.00865 -0.15039 -0.05500 0.13171 -0.13108 20 1PZ -0.01420 0.23232 0.11803 0.18632 -0.19452 21 6 C 1S 0.00335 -0.02447 -0.01579 -0.00670 -0.00552 22 1PX -0.09083 -0.17834 -0.05482 -0.09653 0.15389 23 1PY -0.05906 0.15367 0.09925 -0.12715 0.08296 24 1PZ 0.11432 -0.17850 0.17020 -0.11669 -0.10190 25 7 H 1S -0.02150 0.23320 0.10518 -0.03241 0.09922 26 8 H 1S 0.04743 -0.03015 -0.12597 0.17298 -0.08591 27 9 H 1S -0.04346 0.01119 -0.09549 0.17321 -0.10489 28 10 H 1S 0.02470 -0.22903 0.06614 -0.13655 0.01965 29 11 O 1S 0.07924 -0.01235 -0.03829 -0.03218 0.02409 30 1PX 0.06039 -0.14744 -0.23926 0.16600 0.50326 31 1PY 0.03350 0.10885 0.10362 -0.03849 -0.31753 32 1PZ -0.09653 -0.05500 0.49334 0.32768 0.10517 33 12 O 1S -0.00619 -0.01330 -0.00307 0.01765 0.00451 34 1PX -0.22303 -0.06755 0.02109 0.10215 0.15615 35 1PY 0.23765 -0.17101 0.08905 0.37037 0.41924 36 1PZ 0.57812 0.05373 -0.28827 -0.11541 -0.10691 37 13 S 1S -0.00034 -0.02418 -0.00771 0.01853 0.01463 38 1PX -0.08394 0.00689 -0.01351 -0.00767 0.05706 39 1PY 0.08773 -0.05939 -0.01147 0.02805 0.05108 40 1PZ 0.26139 0.01896 -0.00829 -0.01235 0.00145 41 1D 0 0.03520 0.00558 -0.07836 -0.03923 0.00206 42 1D+1 0.09486 0.03189 -0.03703 -0.04234 -0.08298 43 1D-1 0.04235 -0.00489 -0.04464 -0.00124 0.01802 44 1D+2 -0.03775 0.03647 0.04200 -0.06033 -0.12031 45 1D-2 0.04587 -0.01067 0.07403 0.08351 0.02497 46 14 C 1S -0.01281 -0.03017 0.01877 -0.02451 -0.00803 47 1PX -0.11724 -0.18506 0.03995 -0.12661 -0.06963 48 1PY 0.06071 0.20053 0.07739 -0.14508 0.12030 49 1PZ 0.20556 -0.08164 0.10987 0.05916 0.03009 50 15 H 1S 0.06703 0.19853 0.03573 -0.05652 0.10906 51 16 H 1S -0.07603 -0.08550 -0.09461 0.11518 -0.08894 52 17 C 1S -0.00365 0.03443 0.00681 -0.01291 0.02261 53 1PX -0.14836 0.21694 -0.21815 -0.02452 0.09521 54 1PY -0.07694 -0.10011 -0.14760 0.07609 -0.06305 55 1PZ 0.07565 0.16214 0.10301 0.25381 -0.14613 56 18 H 1S -0.07171 0.05593 -0.13223 0.12505 -0.05573 57 19 H 1S 0.06487 -0.18836 0.10583 -0.09899 0.01211 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 -0.03286 1 1 C 1S -0.02716 0.00627 0.00963 -0.00443 0.01204 2 1PX 0.23848 0.28985 -0.20267 0.32531 -0.11300 3 1PY -0.00424 0.00758 -0.01912 0.01167 -0.02109 4 1PZ -0.16384 -0.26974 0.15342 -0.21621 0.06021 5 2 C 1S 0.00235 0.04389 -0.01613 0.02652 0.04213 6 1PX 0.00509 0.15042 0.01294 0.25360 0.33075 7 1PY 0.03032 0.12670 0.02724 0.12244 0.14062 8 1PZ -0.01554 -0.10209 0.00941 -0.20627 -0.26740 9 3 C 1S -0.00203 0.02546 -0.00485 0.02126 -0.00280 10 1PX -0.18958 0.16617 0.02854 -0.04832 0.10963 11 1PY -0.12475 -0.01966 0.02632 -0.04650 0.03814 12 1PZ 0.36816 -0.25683 -0.06806 0.12521 -0.21104 13 4 C 1S 0.00407 0.00437 -0.02515 -0.00842 -0.02708 14 1PX -0.07647 -0.12525 -0.10438 0.09852 0.09483 15 1PY 0.00231 -0.02160 -0.01024 0.03425 0.05025 16 1PZ 0.16252 0.32166 0.07685 -0.12503 -0.19328 17 5 C 1S 0.02339 -0.00226 -0.02826 -0.04658 0.04388 18 1PX 0.17692 -0.09604 0.01042 -0.27320 0.19394 19 1PY -0.03524 0.01734 -0.01060 0.03990 -0.02808 20 1PZ -0.27047 0.05425 0.02421 0.37128 -0.25902 21 6 C 1S -0.01935 -0.02059 -0.00223 0.00709 0.00272 22 1PX 0.33608 0.17885 -0.17548 -0.15420 -0.28711 23 1PY -0.03383 -0.00336 0.00950 0.04803 0.03651 24 1PZ -0.23990 -0.11575 0.16473 0.09641 0.26213 25 7 H 1S 0.01004 0.00810 0.00531 0.03238 0.01934 26 8 H 1S -0.01316 -0.04758 -0.03208 -0.01846 -0.00633 27 9 H 1S -0.03307 -0.00617 -0.01175 0.02067 -0.01247 28 10 H 1S 0.03074 0.01869 0.00493 -0.03292 0.01410 29 11 O 1S 0.01298 -0.05355 0.00989 -0.06416 -0.07076 30 1PX -0.18049 0.18602 -0.04159 0.02257 0.10812 31 1PY -0.02099 0.02015 -0.44175 -0.07645 0.03104 32 1PZ -0.21405 -0.27386 0.02015 -0.05898 -0.16519 33 12 O 1S 0.02411 0.00189 0.02341 0.00366 0.00989 34 1PX 0.15879 -0.03180 0.41062 0.03018 -0.03783 35 1PY -0.23935 0.10412 -0.19572 -0.00209 0.06865 36 1PZ -0.11797 0.24498 0.10660 0.28587 -0.02927 37 13 S 1S 0.09160 0.02315 0.45262 0.16280 -0.06649 38 1PX -0.06940 0.03844 -0.16473 0.00606 0.00286 39 1PY 0.06647 -0.02241 0.25298 0.04406 -0.15601 40 1PZ -0.03858 -0.11477 -0.01609 -0.21843 0.01976 41 1D 0 0.04439 0.04609 0.10753 0.04859 0.00934 42 1D+1 -0.04261 0.05037 -0.13093 0.03343 0.00946 43 1D-1 -0.01983 0.04051 -0.08892 -0.01630 0.05598 44 1D+2 0.02742 -0.04764 -0.10957 -0.05417 0.01739 45 1D-2 -0.08849 -0.00017 -0.20627 -0.04707 0.01081 46 14 C 1S -0.00114 0.00306 0.00011 0.00835 0.01464 47 1PX -0.18998 0.16185 0.05456 -0.13006 -0.17682 48 1PY -0.06726 0.08590 0.01606 -0.06046 -0.08563 49 1PZ 0.36776 -0.31572 -0.10701 0.27315 0.38522 50 15 H 1S 0.01182 0.01776 -0.00634 0.00032 -0.00508 51 16 H 1S -0.01325 -0.01356 0.00614 -0.00081 -0.00038 52 17 C 1S 0.00979 -0.00374 0.00223 -0.00387 0.01030 53 1PX -0.08807 -0.23709 -0.07735 0.18764 -0.18759 54 1PY -0.05145 -0.07340 -0.03037 0.05882 -0.06929 55 1PZ 0.14012 0.33392 0.15349 -0.32726 0.31615 56 18 H 1S -0.01429 -0.02063 0.00723 -0.01020 0.00153 57 19 H 1S 0.00537 0.02335 -0.01419 0.00996 -0.00754 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01498 0.02436 0.04755 0.07910 1 1 C 1S -0.01068 -0.01254 -0.02668 0.02756 -0.00699 2 1PX 0.21646 0.24568 0.04656 -0.25826 0.21639 3 1PY 0.00684 0.01761 -0.00767 -0.01301 -0.00923 4 1PZ -0.18430 -0.18308 -0.00174 0.17670 -0.22426 5 2 C 1S 0.00150 -0.01553 0.03786 0.03065 -0.03306 6 1PX -0.01197 -0.15001 0.23545 0.20195 -0.24016 7 1PY -0.01285 -0.08339 0.09675 0.10260 -0.11871 8 1PZ 0.02178 0.13746 -0.17683 -0.19133 0.18591 9 3 C 1S 0.02056 0.02166 0.00005 -0.00109 0.01140 10 1PX -0.01062 0.02408 -0.19758 0.12826 0.17401 11 1PY -0.03737 -0.03794 -0.08846 0.06884 0.03164 12 1PZ 0.05956 -0.00700 0.38396 -0.24274 -0.34156 13 4 C 1S -0.03111 -0.00798 -0.03106 -0.01465 -0.00524 14 1PX -0.08208 0.10610 -0.14696 -0.22307 -0.22256 15 1PY -0.00678 0.02816 -0.03003 -0.04765 -0.08126 16 1PZ 0.03867 -0.22928 0.19353 0.38033 0.26098 17 5 C 1S -0.03991 -0.01200 0.06721 -0.00414 0.06527 18 1PX -0.09438 -0.00936 0.26549 -0.02982 0.13534 19 1PY 0.02173 -0.00102 -0.04504 -0.00901 -0.03438 20 1PZ 0.10949 0.01632 -0.34924 0.04950 -0.23768 21 6 C 1S -0.01541 0.03153 -0.00717 -0.03119 0.01441 22 1PX -0.19739 -0.14864 -0.27194 0.19204 -0.23000 23 1PY -0.01760 0.01730 0.01573 -0.02377 -0.03699 24 1PZ 0.19302 0.10567 0.25246 -0.14333 0.18401 25 7 H 1S -0.00044 -0.00202 0.02567 -0.00095 -0.01381 26 8 H 1S 0.00150 0.00232 0.01606 0.01216 -0.03457 27 9 H 1S -0.01232 -0.00696 -0.00675 -0.01114 0.00688 28 10 H 1S -0.00598 -0.01621 0.01666 0.01627 0.01438 29 11 O 1S -0.00203 0.10906 -0.01235 0.01829 0.08649 30 1PX 0.07007 0.27416 0.08404 0.26093 -0.07291 31 1PY 0.03062 0.04520 0.05273 0.04348 0.12715 32 1PZ -0.33400 0.16348 0.01804 -0.03806 0.10241 33 12 O 1S -0.00554 0.09099 0.02840 0.06669 -0.09145 34 1PX 0.13167 -0.20706 -0.09420 -0.11520 0.14182 35 1PY 0.05245 -0.29628 -0.05155 -0.15226 -0.03520 36 1PZ -0.33708 -0.06305 0.04231 -0.10603 0.09583 37 13 S 1S 0.03831 -0.14870 -0.08493 -0.08788 0.00622 38 1PX -0.20573 -0.28612 -0.01802 -0.25752 0.35744 39 1PY -0.08412 0.53705 0.06195 0.28520 0.10924 40 1PZ 0.68936 -0.07572 -0.17248 0.07533 -0.01422 41 1D 0 -0.02051 -0.13319 -0.01104 -0.08231 0.03249 42 1D+1 -0.04793 0.08822 0.03376 0.07175 -0.06656 43 1D-1 0.05799 0.01634 0.03350 0.04774 0.00220 44 1D+2 0.01853 0.03476 0.01906 0.01821 -0.12416 45 1D-2 -0.01573 0.02774 0.02322 0.02572 0.04210 46 14 C 1S -0.00767 -0.01084 0.00802 0.00773 -0.01954 47 1PX 0.03073 -0.01815 0.19700 -0.09489 -0.13231 48 1PY 0.01789 -0.00311 0.08253 -0.04381 -0.05217 49 1PZ -0.08610 0.00452 -0.36333 0.20243 0.19944 50 15 H 1S 0.00613 0.01148 -0.00507 -0.00631 0.01254 51 16 H 1S -0.00165 -0.00632 0.00276 0.00364 -0.00913 52 17 C 1S 0.00318 -0.00165 0.02034 0.00042 0.00945 53 1PX 0.05768 -0.13722 0.13995 0.18058 0.12120 54 1PY 0.01171 -0.04103 0.01464 0.05434 0.02349 55 1PZ -0.08577 0.22053 -0.19806 -0.29081 -0.18839 56 18 H 1S 0.00234 0.00554 -0.00051 -0.00634 0.01105 57 19 H 1S -0.00844 -0.00365 -0.00963 0.00163 -0.01425 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14825 0.16324 1 1 C 1S 0.01542 -0.00607 0.00294 0.04217 0.12099 2 1PX -0.10831 0.02457 0.11133 0.11307 0.21524 3 1PY 0.01319 0.07635 0.06883 0.15286 0.37861 4 1PZ 0.10437 -0.03874 0.07382 0.08040 0.31445 5 2 C 1S 0.03032 0.24023 -0.03819 0.25455 -0.01390 6 1PX 0.18806 -0.28911 0.03828 -0.16092 0.18266 7 1PY 0.08799 0.37290 -0.03664 0.24561 -0.05076 8 1PZ -0.14820 -0.06442 0.15554 0.00765 0.24200 9 3 C 1S 0.01256 -0.10046 0.24996 -0.39806 -0.00114 10 1PX -0.05141 -0.24341 0.25785 -0.22759 0.08336 11 1PY 0.01130 0.50766 0.35485 0.04046 -0.17093 12 1PZ 0.15091 -0.02200 0.15500 -0.13785 -0.03507 13 4 C 1S 0.01059 -0.19844 -0.11520 0.40097 0.01030 14 1PX 0.14029 -0.16676 0.37426 0.20517 -0.17681 15 1PY 0.05796 0.25051 0.35526 -0.23377 -0.05007 16 1PZ -0.10488 -0.06592 0.33847 0.10590 -0.07545 17 5 C 1S -0.03533 0.10202 -0.10543 -0.14576 -0.01384 18 1PX -0.04026 -0.22516 0.27516 0.34643 -0.12166 19 1PY 0.01567 0.10625 0.03969 -0.07882 0.26632 20 1PZ 0.08914 -0.17211 0.12325 0.21284 -0.14840 21 6 C 1S -0.00517 0.00603 -0.00643 -0.11462 -0.10067 22 1PX 0.08635 -0.03340 0.01532 0.08622 0.10309 23 1PY 0.03283 0.13885 0.07447 0.05456 0.56057 24 1PZ -0.06799 -0.04662 0.10130 0.17996 0.07229 25 7 H 1S 0.01103 0.14702 -0.01789 0.05724 0.05662 26 8 H 1S 0.04579 0.03756 0.13328 -0.03636 0.15872 27 9 H 1S -0.03123 -0.05720 -0.15501 -0.02116 -0.16140 28 10 H 1S -0.01063 0.08192 -0.11597 -0.13934 -0.04163 29 11 O 1S 0.13655 0.00069 -0.00375 -0.00041 0.00041 30 1PX 0.09617 0.01384 -0.01709 0.01300 -0.01232 31 1PY 0.33286 -0.00199 -0.02359 -0.00255 -0.00246 32 1PZ -0.00753 -0.00467 0.00685 -0.01130 -0.00049 33 12 O 1S -0.15055 0.00210 0.00778 0.00154 -0.00062 34 1PX 0.26867 -0.00668 -0.01170 0.00043 0.00113 35 1PY -0.14306 -0.00074 0.01014 -0.00202 0.00551 36 1PZ 0.04034 0.00091 -0.00412 -0.00921 0.00046 37 13 S 1S -0.01184 -0.00517 0.00398 -0.00051 0.00245 38 1PX 0.50207 -0.00165 -0.02905 -0.01114 0.00183 39 1PY 0.36936 0.00294 -0.02397 0.00342 -0.01077 40 1PZ 0.25188 -0.00467 -0.01048 0.01191 0.00164 41 1D 0 -0.01978 -0.00129 0.00564 -0.00082 0.00151 42 1D+1 -0.05452 -0.00223 0.00281 0.00685 -0.00333 43 1D-1 0.08709 0.00479 -0.01027 0.00519 -0.00018 44 1D+2 -0.26592 -0.00299 0.01717 -0.00191 0.00411 45 1D-2 0.12405 -0.00397 -0.01310 -0.00206 -0.00712 46 14 C 1S 0.01404 -0.03809 0.02440 0.09153 0.01675 47 1PX 0.05676 -0.09049 0.08113 0.04537 0.02887 48 1PY 0.02198 0.08559 0.05542 0.00486 -0.04474 49 1PZ -0.06349 -0.02412 0.08032 0.03677 0.02201 50 15 H 1S -0.00782 -0.17102 -0.02050 -0.06582 0.06328 51 16 H 1S 0.01133 0.12563 0.13601 -0.05529 -0.05357 52 17 C 1S -0.00535 -0.05080 0.02318 -0.05985 -0.02488 53 1PX -0.05222 -0.07511 0.08247 0.00251 -0.03975 54 1PY -0.00585 0.10595 0.04129 0.02380 0.02498 55 1PZ 0.08584 -0.02474 0.03974 -0.00529 -0.03965 56 18 H 1S -0.01444 -0.02326 -0.17778 0.04581 0.04590 57 19 H 1S 0.01588 -0.06713 0.13951 0.07411 -0.05840 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20272 0.20750 1 1 C 1S 0.16794 -0.34210 -0.11149 0.14795 -0.19030 2 1PX -0.24140 0.08221 -0.03103 -0.01044 0.01162 3 1PY 0.06160 -0.25678 0.03955 -0.00035 -0.08229 4 1PZ -0.32366 0.14023 -0.06382 -0.03876 0.01528 5 2 C 1S -0.27544 0.32598 -0.09251 -0.09622 -0.15389 6 1PX -0.18483 0.12394 -0.04567 -0.04604 0.13991 7 1PY -0.02449 -0.11753 0.14232 -0.00042 0.31308 8 1PZ -0.28998 0.11882 0.06575 -0.06658 0.29503 9 3 C 1S 0.05601 -0.12239 -0.36934 -0.09404 0.10696 10 1PX -0.05775 0.10850 0.33255 0.16228 -0.15446 11 1PY -0.07235 0.00756 0.05035 -0.03395 -0.01723 12 1PZ -0.02071 0.04266 0.16911 0.09430 -0.10987 13 4 C 1S 0.21097 0.15448 -0.09619 0.32464 0.09797 14 1PX 0.08458 -0.09497 0.01781 -0.23649 -0.02069 15 1PY 0.02163 0.11190 -0.12286 0.38852 0.09674 16 1PZ 0.09359 -0.00576 -0.00467 -0.08870 0.01182 17 5 C 1S -0.33716 -0.19567 -0.15790 0.17378 -0.19814 18 1PX 0.10388 -0.04561 -0.07180 0.07027 -0.06024 19 1PY 0.34925 0.22102 -0.05242 -0.13475 -0.18343 20 1PZ -0.05496 -0.11417 -0.06517 0.08723 -0.07710 21 6 C 1S 0.22644 0.46711 -0.07031 -0.19874 0.11396 22 1PX -0.16943 -0.06814 -0.16035 0.01164 -0.00631 23 1PY 0.29142 0.00728 0.02806 -0.10578 -0.05478 24 1PZ -0.18792 -0.11102 -0.18421 0.04939 -0.00175 25 7 H 1S 0.15353 -0.00724 0.16925 -0.11212 0.07187 26 8 H 1S 0.00691 -0.27684 0.20096 0.03113 0.49553 27 9 H 1S -0.05951 0.03653 0.22244 -0.07556 0.34518 28 10 H 1S 0.08479 -0.25386 0.28186 0.10635 -0.08276 29 11 O 1S -0.00368 -0.00051 -0.00073 -0.00030 -0.00119 30 1PX -0.00551 0.00489 0.00499 -0.00202 -0.00239 31 1PY -0.00968 0.00414 -0.00518 -0.00013 -0.00076 32 1PZ 0.00966 -0.01268 -0.00545 0.00750 -0.00537 33 12 O 1S 0.00241 -0.00075 -0.00005 0.00120 -0.00035 34 1PX 0.00054 0.00422 -0.00070 -0.00381 0.00048 35 1PY 0.00195 -0.00105 0.00014 0.00038 0.00096 36 1PZ -0.00643 -0.00317 -0.00188 0.00183 -0.00069 37 13 S 1S 0.00556 0.00277 -0.00339 -0.00075 -0.00122 38 1PX -0.01796 -0.00272 0.00039 -0.00013 0.00077 39 1PY -0.00687 0.00005 0.00323 -0.00145 -0.00017 40 1PZ 0.00909 0.01258 0.00228 -0.00987 0.00144 41 1D 0 -0.01040 -0.00432 -0.00156 0.00750 0.00340 42 1D+1 0.00887 0.01053 -0.00620 -0.00206 -0.00422 43 1D-1 -0.00541 0.01105 -0.00856 -0.00323 -0.01120 44 1D+2 -0.00002 -0.00613 0.00041 0.00178 0.00319 45 1D-2 -0.00490 -0.00107 -0.00410 0.00241 -0.00279 46 14 C 1S -0.06162 0.10408 0.21603 0.05870 -0.04552 47 1PX -0.05754 0.13011 0.43286 0.19454 -0.16025 48 1PY -0.05560 0.01203 0.05886 -0.10212 -0.19854 49 1PZ -0.05129 0.07323 0.24125 0.07042 -0.11713 50 15 H 1S 0.05686 0.00145 0.08543 0.17592 0.07050 51 16 H 1S -0.05438 0.00774 0.09511 -0.05797 -0.22992 52 17 C 1S -0.09588 -0.11790 0.04756 -0.19423 -0.06974 53 1PX 0.00056 -0.08450 0.05312 -0.25053 0.02427 54 1PY 0.11727 0.17396 -0.14494 0.46728 0.14635 55 1PZ 0.00576 -0.03492 0.00575 -0.07214 0.03871 56 18 H 1S -0.04252 -0.01893 0.06313 -0.12006 -0.10540 57 19 H 1S 0.09158 -0.01187 0.01022 -0.14458 0.08664 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S 0.08149 0.05189 0.13834 -0.04639 -0.05397 2 1PX -0.09540 -0.10259 -0.02193 0.06375 0.02290 3 1PY -0.06610 -0.01403 0.14531 -0.22761 0.08431 4 1PZ -0.13657 -0.14174 -0.01490 0.06263 0.04498 5 2 C 1S -0.25695 -0.06198 0.01159 -0.02865 0.09115 6 1PX -0.01218 -0.11447 -0.05017 0.07356 0.02538 7 1PY 0.13373 0.11622 -0.11239 0.18787 -0.07704 8 1PZ 0.00986 -0.09065 -0.12462 0.14974 0.00323 9 3 C 1S -0.04089 -0.11540 0.00371 -0.02940 0.15427 10 1PX 0.08780 0.04282 -0.02668 -0.14153 -0.09097 11 1PY -0.13219 0.15257 -0.04870 -0.09695 0.09986 12 1PZ 0.02031 0.06840 -0.01328 -0.10231 -0.02902 13 4 C 1S 0.06399 -0.17786 0.00915 0.08710 0.03149 14 1PX -0.01092 -0.03971 -0.09138 -0.06784 0.13635 15 1PY 0.01227 -0.07196 0.03382 -0.06067 0.18633 16 1PZ 0.00409 -0.04015 -0.05170 -0.05285 0.11842 17 5 C 1S 0.00291 0.18731 -0.13631 0.14440 -0.15519 18 1PX -0.00169 -0.05766 -0.15688 0.09252 0.03437 19 1PY 0.01858 0.10407 -0.26257 0.20700 -0.13037 20 1PZ -0.01268 -0.01608 -0.13612 0.08562 -0.00043 21 6 C 1S 0.20699 0.20411 -0.00301 0.02036 -0.07079 22 1PX 0.16389 0.20977 0.17343 -0.12936 -0.04090 23 1PY -0.03253 -0.06878 0.12307 -0.09536 0.03814 24 1PZ 0.18562 0.22341 0.18959 -0.14084 -0.03696 25 7 H 1S -0.04160 0.03473 0.02638 -0.18760 0.08487 26 8 H 1S 0.27310 0.06406 -0.15852 0.20806 -0.10961 27 9 H 1S -0.00863 -0.19409 0.38915 -0.31430 0.17741 28 10 H 1S -0.35707 -0.39833 -0.21264 0.14568 0.08605 29 11 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 30 1PX -0.00400 0.00219 0.00238 -0.00059 0.00038 31 1PY -0.00401 -0.00161 0.00142 0.00027 0.00127 32 1PZ 0.00833 0.00617 -0.00034 0.00060 -0.00473 33 12 O 1S 0.00059 0.00092 -0.00102 0.00092 -0.00047 34 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 35 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 36 1PZ 0.00332 0.00537 -0.00043 0.00099 -0.00384 37 13 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 38 1PX -0.00026 0.00254 0.00199 -0.00053 -0.00239 39 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 40 1PZ -0.00459 -0.00735 0.00353 -0.00395 0.00585 41 1D 0 -0.00175 -0.00152 -0.00610 0.00529 -0.00057 42 1D+1 -0.00304 -0.00445 -0.00386 0.00267 0.00486 43 1D-1 -0.00505 0.00530 -0.00065 0.00305 -0.00162 44 1D+2 0.00201 -0.00061 -0.00083 -0.00035 -0.00084 45 1D-2 -0.00492 -0.00528 0.00503 -0.00429 0.00360 46 14 C 1S 0.04392 -0.03496 -0.27765 -0.35883 -0.26441 47 1PX -0.01318 0.23397 0.12481 0.09755 0.03710 48 1PY 0.36422 -0.36787 0.16093 0.12269 -0.14588 49 1PZ 0.07473 0.03380 0.09785 0.08140 -0.01271 50 15 H 1S -0.27786 0.42200 0.14414 0.20455 0.30194 51 16 H 1S 0.28213 -0.20581 0.38915 0.38623 0.07568 52 17 C 1S 0.01726 0.00293 -0.10034 -0.20404 -0.20821 53 1PX -0.25685 0.08669 0.18852 0.12426 -0.29579 54 1PY -0.07652 -0.14605 0.12829 -0.02583 -0.25761 55 1PZ -0.17756 0.02774 0.13985 0.07032 -0.23509 56 18 H 1S 0.21249 0.08396 -0.15668 0.10983 0.51875 57 19 H 1S -0.29940 0.05895 0.26785 0.25439 -0.20031 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26997 0.28010 0.28578 1 1 C 1S -0.42299 0.02794 0.00092 -0.00132 0.00532 2 1PX -0.16018 0.04275 0.00394 0.00037 -0.00124 3 1PY 0.34500 -0.08105 -0.00084 0.00176 -0.00318 4 1PZ -0.13274 0.04512 -0.00209 -0.00201 0.00029 5 2 C 1S -0.00070 0.04593 -0.00886 -0.00444 0.00508 6 1PX 0.10030 -0.00693 -0.01682 -0.00563 0.00414 7 1PY -0.09141 0.05925 0.00305 -0.00412 0.00088 8 1PZ 0.08453 0.01657 0.01692 0.00583 -0.01471 9 3 C 1S 0.05603 -0.01203 -0.00166 0.00234 -0.00069 10 1PX -0.02171 -0.12884 0.00354 -0.00054 -0.00042 11 1PY -0.10264 0.02361 0.00278 -0.00124 0.00042 12 1PZ -0.04512 -0.06616 -0.00236 -0.00117 -0.00026 13 4 C 1S 0.05477 -0.02630 -0.00182 0.00406 0.00090 14 1PX -0.03720 0.13241 -0.00054 0.00023 0.00720 15 1PY -0.00473 -0.18000 0.00078 0.00238 -0.00230 16 1PZ -0.03263 0.05184 -0.00054 0.00526 -0.00381 17 5 C 1S 0.16767 -0.09327 0.00056 -0.01603 -0.02205 18 1PX 0.07164 0.02394 0.00105 -0.01321 -0.02568 19 1PY 0.02258 0.04781 0.00435 -0.00153 0.01266 20 1PZ 0.10131 0.00159 -0.00488 0.03220 0.02588 21 6 C 1S -0.02497 0.03214 0.00149 0.00117 0.00572 22 1PX 0.02908 -0.04110 -0.00258 0.00650 0.00021 23 1PY -0.20446 0.04918 0.00205 -0.00056 0.00604 24 1PZ 0.02821 -0.04995 0.00219 -0.01370 -0.00003 25 7 H 1S 0.65578 -0.10204 -0.00196 0.00234 -0.00439 26 8 H 1S -0.01860 0.00689 0.00199 0.00115 -0.00125 27 9 H 1S -0.17390 0.03746 -0.00149 0.00309 0.00307 28 10 H 1S -0.02315 0.02821 -0.00086 0.00318 -0.00349 29 11 O 1S -0.00072 -0.00030 -0.05962 0.00354 0.04824 30 1PX -0.00290 0.00217 -0.01566 -0.01401 0.08560 31 1PY 0.00331 -0.00130 -0.22213 0.00541 0.09587 32 1PZ -0.00259 -0.00301 -0.03805 0.05012 0.07636 33 12 O 1S -0.00005 -0.00051 -0.06138 0.00276 0.04171 34 1PX -0.00060 0.00241 0.18723 -0.03507 -0.09589 35 1PY 0.00058 -0.00094 -0.12314 -0.00273 -0.02283 36 1PZ 0.00224 -0.00198 0.06374 0.08931 -0.07443 37 13 S 1S -0.00022 0.00132 0.11261 -0.00140 -0.06866 38 1PX 0.00311 -0.00198 0.00966 0.00763 -0.03176 39 1PY 0.00033 0.00182 -0.01044 0.01081 0.06840 40 1PZ -0.00601 0.00507 -0.01027 -0.04058 0.01514 41 1D 0 0.01176 -0.00559 -0.03845 -0.14902 0.93181 42 1D+1 0.00079 0.00461 0.13896 -0.55103 -0.21472 43 1D-1 -0.00126 0.00181 0.20915 0.74333 -0.00180 44 1D+2 0.00373 -0.00197 0.37222 0.24743 0.15416 45 1D-2 0.00501 0.00056 0.81884 -0.21138 0.08412 46 14 C 1S -0.11592 -0.25930 0.00165 -0.00129 -0.00040 47 1PX -0.00819 0.09645 0.00052 -0.00141 0.00057 48 1PY 0.06714 -0.05420 -0.00045 0.00036 0.00004 49 1PZ 0.01435 0.03808 0.00196 -0.00089 0.00042 50 15 H 1S 0.03684 0.29121 -0.00035 -0.00002 0.00055 51 16 H 1S 0.12955 0.15891 -0.00070 0.00026 0.00058 52 17 C 1S 0.05200 0.51539 -0.00095 -0.00107 0.00176 53 1PX -0.01437 -0.13028 0.00054 -0.00087 -0.00116 54 1PY 0.09816 0.13255 -0.00121 0.00235 -0.00151 55 1PZ 0.01162 -0.05294 0.00053 -0.00295 0.00080 56 18 H 1S -0.10166 -0.37943 0.00119 -0.00016 -0.00033 57 19 H 1S -0.05170 -0.48782 0.00116 -0.00103 -0.00114 56 57 V V Eigenvalues -- 0.29139 0.32246 1 1 C 1S 0.00064 0.00158 2 1PX 0.00180 -0.00330 3 1PY 0.00288 -0.00059 4 1PZ -0.00385 0.00139 5 2 C 1S -0.01679 0.01311 6 1PX -0.02381 0.01743 7 1PY -0.00780 0.00865 8 1PZ 0.02159 -0.02347 9 3 C 1S 0.00011 0.00062 10 1PX 0.00329 0.00184 11 1PY -0.00004 0.00045 12 1PZ -0.00060 -0.00205 13 4 C 1S -0.00283 0.00072 14 1PX 0.00047 -0.00226 15 1PY -0.00073 -0.00005 16 1PZ -0.00386 0.00094 17 5 C 1S 0.00540 0.00155 18 1PX -0.00173 0.00081 19 1PY -0.01425 -0.00019 20 1PZ -0.01382 -0.00142 21 6 C 1S -0.00352 0.00032 22 1PX 0.00103 -0.00046 23 1PY -0.00162 -0.00050 24 1PZ -0.00069 -0.00126 25 7 H 1S 0.00114 -0.00018 26 8 H 1S 0.00503 0.00028 27 9 H 1S 0.00631 -0.00086 28 10 H 1S 0.00233 -0.00003 29 11 O 1S -0.01557 0.07620 30 1PX -0.06429 0.15203 31 1PY -0.06089 0.11258 32 1PZ 0.11188 0.05324 33 12 O 1S -0.02155 -0.10666 34 1PX 0.09259 0.21973 35 1PY 0.01573 0.08772 36 1PZ -0.10896 0.07938 37 13 S 1S 0.03022 0.01905 38 1PX 0.01961 0.18589 39 1PY -0.01603 0.09807 40 1PZ 0.00144 0.06663 41 1D 0 0.22071 -0.04783 42 1D+1 0.71731 0.21437 43 1D-1 0.56737 -0.21138 44 1D+2 -0.13740 0.78396 45 1D-2 -0.22515 -0.35253 46 14 C 1S 0.00128 -0.00007 47 1PX 0.00017 0.00032 48 1PY 0.00052 -0.00023 49 1PZ 0.00006 0.00095 50 15 H 1S -0.00082 0.00039 51 16 H 1S -0.00064 0.00045 52 17 C 1S 0.00092 -0.00032 53 1PX 0.00037 0.00020 54 1PY -0.00132 0.00057 55 1PZ 0.00206 -0.00028 56 18 H 1S -0.00027 -0.00008 57 19 H 1S 0.00053 0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.01530 1.12408 3 1PY -0.06546 -0.02237 1.06631 4 1PZ 0.03470 -0.07025 -0.03617 1.05873 5 2 C 1S 0.29648 -0.26162 0.02740 -0.43085 1.12800 6 1PX 0.27200 0.22200 0.05047 -0.62366 -0.03859 7 1PY -0.00980 0.14765 0.12794 -0.08751 -0.05938 8 1PZ 0.41038 -0.64956 -0.02716 -0.16081 -0.02311 9 3 C 1S -0.00472 0.02099 -0.01056 0.01364 0.26398 10 1PX -0.00582 0.01838 -0.00628 0.02076 0.28221 11 1PY 0.00794 -0.02007 0.01547 -0.02228 -0.36380 12 1PZ -0.00015 -0.01691 0.01080 0.00769 0.06412 13 4 C 1S -0.02010 0.00982 -0.01548 -0.00632 -0.01034 14 1PX -0.00975 0.00261 -0.01625 -0.02017 0.00701 15 1PY 0.01067 0.00178 0.00424 -0.01012 0.01384 16 1PZ -0.00793 0.05183 -0.00285 -0.04069 0.00604 17 5 C 1S 0.00012 -0.00266 -0.01287 0.00420 -0.02702 18 1PX 0.00352 -0.04979 -0.00663 0.04054 -0.01249 19 1PY 0.01405 0.01831 0.03190 0.00960 0.01800 20 1PZ 0.00210 0.06473 -0.01958 -0.03760 0.02822 21 6 C 1S 0.28347 0.13191 0.42377 0.20353 0.00338 22 1PX -0.18200 0.30368 -0.21538 -0.33537 0.01657 23 1PY -0.41752 -0.19421 -0.45958 -0.27237 -0.00149 24 1PZ -0.17285 -0.32055 -0.23577 0.17602 -0.00724 25 7 H 1S 0.57364 0.29147 -0.68488 0.26850 -0.01711 26 8 H 1S -0.02061 0.01550 -0.00107 0.02347 0.57204 27 9 H 1S 0.04519 0.02074 0.05783 0.02265 0.01125 28 10 H 1S -0.01909 -0.00394 -0.02089 -0.01341 0.04080 29 11 O 1S -0.00108 -0.06638 -0.00884 0.04817 -0.00137 30 1PX -0.00410 0.04139 0.00811 -0.02905 -0.06472 31 1PY 0.00116 0.01049 0.00174 -0.00873 -0.04085 32 1PZ -0.01605 -0.02939 -0.00793 0.03294 0.05665 33 12 O 1S 0.00147 -0.00176 0.00062 -0.00175 0.00078 34 1PX -0.00369 -0.01762 -0.00310 0.02357 0.00194 35 1PY 0.00035 0.04770 0.00678 -0.03267 0.00665 36 1PZ 0.00109 0.08178 0.00627 -0.07008 0.01123 37 13 S 1S -0.00191 -0.00183 -0.00104 0.00453 0.02113 38 1PX -0.00227 0.05598 0.00362 -0.03880 -0.00464 39 1PY -0.00176 -0.08225 -0.01515 0.05997 -0.02250 40 1PZ -0.00586 -0.14346 -0.01022 0.13219 -0.03016 41 1D 0 0.00237 0.01491 0.00250 -0.01424 0.00235 42 1D+1 0.00378 0.02729 0.00315 -0.02761 0.00196 43 1D-1 0.00163 0.00874 0.00159 -0.01158 -0.00326 44 1D+2 0.00208 -0.01683 -0.00231 0.00854 -0.00251 45 1D-2 -0.00057 0.01225 0.00192 -0.00907 -0.00026 46 14 C 1S 0.01939 -0.00405 0.00370 -0.03515 -0.01924 47 1PX 0.03458 -0.06702 -0.00228 -0.01394 -0.01871 48 1PY 0.00336 -0.03136 -0.00146 0.01612 0.02633 49 1PZ -0.01686 0.12533 0.01052 -0.06972 -0.01033 50 15 H 1S -0.00690 0.00271 -0.00345 0.01462 0.05654 51 16 H 1S 0.00448 -0.00273 0.00260 -0.00590 -0.02019 52 17 C 1S 0.00293 -0.00233 0.00010 0.00080 0.01897 53 1PX 0.00379 0.01134 0.00112 -0.00815 0.01277 54 1PY -0.00549 0.00582 -0.00277 -0.00479 -0.02485 55 1PZ -0.00141 -0.02632 -0.00071 0.01996 -0.00206 56 18 H 1S -0.00092 -0.00447 -0.00025 0.00488 -0.00763 57 19 H 1S -0.00190 0.00606 -0.00188 -0.00541 0.00486 6 7 8 9 10 6 1PX 0.85590 7 1PY -0.02061 0.99624 8 1PZ 0.10046 0.08173 0.89701 9 3 C 1S -0.25818 0.39144 -0.07925 1.10002 10 1PX -0.10780 0.39176 -0.13685 0.01741 0.96569 11 1PY 0.36379 -0.38552 0.07455 0.00375 0.00335 12 1PZ -0.14472 0.05853 0.15148 0.01124 -0.00331 13 4 C 1S 0.01738 -0.02050 -0.00529 0.27422 0.15389 14 1PX 0.00663 0.02383 -0.00168 -0.16497 0.03953 15 1PY -0.02878 0.02055 0.00308 -0.40799 -0.19757 16 1PZ -0.00362 0.01600 0.00110 -0.17144 -0.14820 17 5 C 1S -0.03161 -0.02424 0.01439 -0.01292 -0.00571 18 1PX -0.15342 -0.04714 0.10416 0.02133 0.01049 19 1PY 0.03500 0.00822 -0.00942 0.00743 -0.00790 20 1PZ 0.16988 0.08151 -0.14690 0.02253 0.00892 21 6 C 1S 0.00467 -0.00377 -0.00883 -0.02208 -0.01458 22 1PX 0.04437 0.01271 -0.01822 0.01962 0.00131 23 1PY 0.00367 0.00447 0.02015 0.00451 0.01266 24 1PZ -0.05017 -0.03629 0.04601 0.00119 0.01044 25 7 H 1S -0.00824 -0.01197 -0.00288 0.04526 0.04518 26 8 H 1S -0.16130 -0.65889 -0.41736 -0.02186 -0.02403 27 9 H 1S 0.01259 0.00846 -0.00668 0.04077 0.01946 28 10 H 1S 0.01987 -0.00600 0.06063 0.00439 0.00302 29 11 O 1S 0.06186 0.03364 -0.04866 -0.00968 -0.01320 30 1PX -0.19650 -0.10840 0.18835 0.01328 -0.01445 31 1PY -0.13304 -0.04377 0.11007 -0.00869 0.00568 32 1PZ 0.21528 0.10353 -0.15418 -0.01205 -0.00988 33 12 O 1S -0.00404 -0.00292 0.00438 0.00036 0.00239 34 1PX 0.02257 0.01155 -0.02054 -0.00372 -0.00642 35 1PY -0.02009 -0.00984 0.01086 0.00810 0.00974 36 1PZ 0.03909 0.01663 -0.03043 0.00903 0.01381 37 13 S 1S 0.08522 0.03860 -0.07202 -0.00070 0.00401 38 1PX -0.01100 -0.00061 0.00517 0.00689 0.00036 39 1PY 0.03278 0.01487 -0.01047 -0.01495 -0.02697 40 1PZ -0.07265 -0.02840 0.05659 -0.01866 -0.03155 41 1D 0 0.00700 0.00542 -0.00575 0.00261 0.00275 42 1D+1 -0.00955 -0.00836 0.00857 0.00210 0.00482 43 1D-1 -0.04415 -0.02223 0.03332 0.00312 0.00537 44 1D+2 -0.00161 -0.00331 0.00302 -0.00570 -0.00192 45 1D-2 -0.02257 -0.01332 0.01615 -0.00138 0.00066 46 14 C 1S 0.00524 -0.00334 0.01300 0.33159 -0.43326 47 1PX 0.01971 -0.02011 -0.00130 0.45579 -0.26332 48 1PY 0.00875 0.01607 -0.01045 0.05572 0.00323 49 1PZ -0.03291 -0.03534 0.02589 0.24874 -0.61901 50 15 H 1S -0.04037 0.06024 -0.02048 -0.00681 0.00588 51 16 H 1S 0.01085 -0.02120 0.00432 -0.00876 0.01473 52 17 C 1S -0.02368 0.02527 0.00053 -0.01253 -0.00263 53 1PX 0.01540 0.02308 -0.01828 0.00786 0.00584 54 1PY 0.04065 -0.02744 -0.00536 0.02847 0.02023 55 1PZ -0.05313 -0.01185 0.03209 0.00629 0.00066 56 18 H 1S 0.00691 -0.01155 0.00078 0.05386 0.02313 57 19 H 1S 0.00011 0.00750 -0.00284 -0.01736 -0.00766 11 12 13 14 15 11 1PY 0.96930 12 1PZ -0.00394 0.97305 13 4 C 1S 0.40854 0.17187 1.08530 14 1PX -0.22188 -0.16044 -0.00221 0.93229 15 1PY -0.47122 -0.25243 -0.00929 -0.00450 0.94338 16 1PZ -0.26592 0.10186 -0.00435 -0.00799 -0.00211 17 5 C 1S -0.01663 -0.00551 0.26720 0.40133 -0.02933 18 1PX 0.03673 0.01130 -0.39843 -0.40392 0.04175 19 1PY 0.01326 -0.00350 0.01435 0.03101 0.08678 20 1PZ 0.02232 0.00541 -0.26264 -0.41717 0.02298 21 6 C 1S 0.00335 -0.00973 -0.00171 -0.00421 0.00062 22 1PX -0.03429 0.03096 -0.00115 -0.00355 0.02040 23 1PY -0.01762 -0.00903 -0.00645 -0.01528 0.00118 24 1PZ 0.02622 -0.02071 0.02172 0.03444 -0.00415 25 7 H 1S -0.05097 0.00354 0.00539 0.00404 -0.00335 26 8 H 1S 0.02701 -0.01490 0.03911 -0.02198 -0.05029 27 9 H 1S 0.05096 0.02017 -0.01211 -0.01554 0.01202 28 10 H 1S -0.00303 0.00418 0.04557 0.06104 -0.00531 29 11 O 1S 0.00150 0.00908 -0.00315 -0.00241 0.00240 30 1PX -0.01214 0.03093 0.02067 0.02189 -0.00479 31 1PY 0.00944 -0.01561 -0.00112 0.00661 -0.00150 32 1PZ 0.00645 0.00586 -0.02079 -0.02337 0.00804 33 12 O 1S 0.00368 -0.00322 0.00733 0.01073 -0.00175 34 1PX -0.00509 0.00417 -0.01489 -0.01200 0.00489 35 1PY -0.00930 0.00007 -0.00068 -0.00438 -0.00299 36 1PZ -0.00976 -0.00510 -0.01471 -0.02736 0.00327 37 13 S 1S -0.00227 -0.00401 -0.01453 -0.01120 0.00363 38 1PX -0.01748 0.00902 -0.02222 -0.04348 0.00540 39 1PY 0.01056 0.01292 -0.00229 0.00484 0.00829 40 1PZ 0.00849 0.01668 0.01309 0.02567 -0.00459 41 1D 0 -0.00499 0.00059 -0.00590 -0.00779 0.00088 42 1D+1 0.00155 -0.00432 -0.00072 -0.00750 0.00031 43 1D-1 -0.00172 -0.00302 0.00605 0.01043 -0.00182 44 1D+2 0.00942 -0.00428 0.00941 0.01619 -0.00329 45 1D-2 0.00146 -0.00157 0.00029 -0.00224 -0.00167 46 14 C 1S -0.04448 -0.23936 -0.01139 0.00811 0.01054 47 1PX 0.00626 -0.62382 -0.01356 0.00635 0.02351 48 1PY 0.15470 -0.17273 -0.02352 0.00140 0.02386 49 1PZ -0.16044 0.57954 -0.00824 -0.00336 0.00944 50 15 H 1S 0.01518 0.00844 -0.01741 0.00925 0.02096 51 16 H 1S -0.01345 0.00279 0.05356 -0.02923 -0.06496 52 17 C 1S -0.01637 -0.00449 0.33246 -0.23164 0.43333 53 1PX -0.00423 -0.00503 0.24157 0.19376 0.36116 54 1PY 0.02942 0.01764 -0.45962 0.36250 -0.40615 55 1PZ 0.00587 0.01071 0.07237 -0.39451 -0.01417 56 18 H 1S 0.06868 0.02652 -0.00789 0.01689 0.00157 57 19 H 1S -0.02227 -0.00836 -0.00815 -0.01128 -0.01651 16 17 18 19 20 16 1PZ 0.93959 17 5 C 1S 0.23229 1.12157 18 1PX -0.41270 0.04328 1.06007 19 1PY 0.02400 0.05751 0.02661 1.07335 20 1PZ -0.00868 -0.01481 -0.05033 0.03880 1.09466 21 6 C 1S 0.00157 0.29483 0.10930 -0.42901 0.21876 22 1PX -0.01682 -0.10472 0.34571 0.13653 -0.43976 23 1PY 0.00081 0.41960 0.13110 -0.44368 0.31986 24 1PZ 0.01196 -0.25296 -0.33722 0.30517 0.28804 25 7 H 1S 0.00523 0.03928 0.00144 -0.05073 0.04203 26 8 H 1S -0.01916 0.01052 0.00283 -0.00371 -0.00688 27 9 H 1S -0.00223 0.56362 0.30475 0.68841 0.26689 28 10 H 1S 0.02660 -0.02178 -0.00246 0.02215 -0.01157 29 11 O 1S 0.00025 0.00838 0.03065 -0.00006 -0.03564 30 1PX -0.00118 0.01149 -0.01426 0.01301 0.00998 31 1PY -0.00211 -0.00625 -0.01877 0.01087 0.03680 32 1PZ 0.00289 -0.03084 -0.03291 0.00997 0.04174 33 12 O 1S -0.00475 0.00275 -0.00486 -0.00085 -0.00645 34 1PX -0.00800 0.02006 0.06038 -0.01226 -0.06101 35 1PY 0.00486 -0.00962 -0.01162 -0.00930 0.02116 36 1PZ 0.01428 -0.05719 -0.09708 0.02022 0.13787 37 13 S 1S -0.00726 0.01586 0.05823 -0.02037 -0.07933 38 1PX 0.03361 -0.06049 -0.08122 0.02659 0.16105 39 1PY -0.01320 0.02363 0.05499 0.01583 -0.08024 40 1PZ -0.01229 0.12179 0.23901 -0.05689 -0.31089 41 1D 0 0.00117 0.00666 0.01912 -0.00991 -0.00915 42 1D+1 0.00489 -0.02524 -0.04783 0.01552 0.07048 43 1D-1 -0.00230 0.01018 0.00664 0.00922 -0.00954 44 1D+2 -0.00488 0.00952 0.00302 -0.00716 -0.02342 45 1D-2 0.00445 -0.00719 -0.01652 0.00128 0.02899 46 14 C 1S 0.00544 0.01854 -0.03250 0.00019 -0.01248 47 1PX 0.00316 0.02935 -0.02426 -0.00214 -0.03858 48 1PY 0.00261 0.00903 0.00093 -0.00099 -0.01632 49 1PZ 0.01365 0.00038 -0.05012 0.00982 0.03823 50 15 H 1S 0.00931 0.00494 -0.00359 -0.00154 -0.00648 51 16 H 1S -0.02891 -0.00800 0.01146 0.00173 0.00936 52 17 C 1S -0.07304 -0.01933 0.00641 -0.01339 0.00687 53 1PX -0.39918 -0.03278 0.00168 0.00248 0.04708 54 1PY -0.01106 0.00219 -0.02061 -0.00307 -0.00966 55 1PZ 0.68156 -0.00955 0.03376 0.00078 -0.03467 56 18 H 1S 0.01345 -0.01938 0.02080 -0.00046 0.01096 57 19 H 1S -0.00694 0.05551 -0.06163 0.00975 -0.04187 21 22 23 24 25 21 6 C 1S 1.11121 22 1PX 0.03661 0.96948 23 1PY -0.00331 -0.00209 0.95410 24 1PZ 0.06541 0.09032 0.00475 0.96208 25 7 H 1S -0.01434 0.01581 0.00502 -0.00163 0.82742 26 8 H 1S 0.04498 -0.03045 -0.05434 -0.02059 -0.01192 27 9 H 1S -0.01247 -0.00920 -0.00263 0.02019 -0.00952 28 10 H 1S 0.57070 0.54109 -0.00702 0.58649 -0.01246 29 11 O 1S -0.00371 -0.00783 0.00050 0.01319 0.00462 30 1PX 0.00247 0.06888 -0.00672 -0.06666 -0.01147 31 1PY 0.00151 0.05383 -0.00165 -0.04923 -0.00715 32 1PZ -0.02321 -0.11078 -0.00083 0.11840 0.01701 33 12 O 1S -0.00094 0.00424 -0.00083 -0.00557 -0.00087 34 1PX 0.00521 -0.01668 0.00481 0.01435 0.00387 35 1PY 0.00938 0.01004 0.00268 -0.01854 -0.00024 36 1PZ -0.01447 -0.07341 -0.00130 0.07584 0.00069 37 13 S 1S -0.00141 -0.07380 0.00666 0.06503 0.00837 38 1PX -0.00239 -0.00405 0.00073 0.01084 -0.00132 39 1PY -0.01363 -0.05075 0.00080 0.06672 -0.00081 40 1PZ 0.01954 0.09572 0.00259 -0.10420 0.00291 41 1D 0 0.00556 0.00082 0.00642 -0.00866 0.00019 42 1D+1 -0.00277 -0.00364 -0.00302 0.00824 -0.00225 43 1D-1 -0.00091 0.03298 -0.00336 -0.02872 -0.00364 44 1D+2 0.00165 0.01684 0.00059 -0.01731 -0.00083 45 1D-2 0.00278 0.01578 0.00066 -0.01769 -0.00115 46 14 C 1S 0.00405 -0.00218 0.00089 -0.00086 -0.00505 47 1PX 0.00729 -0.01412 0.00060 0.00929 -0.01086 48 1PY 0.00162 -0.00459 0.00099 0.00365 0.00038 49 1PZ 0.00258 0.01753 -0.00392 -0.02166 0.00240 50 15 H 1S -0.00205 0.00430 0.00214 -0.00139 0.01047 51 16 H 1S -0.00130 -0.00189 -0.00192 0.00240 -0.00384 52 17 C 1S 0.02061 0.00199 0.02487 -0.02468 0.00477 53 1PX 0.02909 -0.06162 0.03953 0.02750 0.00636 54 1PY -0.01466 -0.02470 -0.01771 0.03869 -0.00393 55 1PZ -0.01713 0.11518 -0.02997 -0.08362 -0.00488 56 18 H 1S 0.00380 -0.00052 0.00337 -0.00507 -0.00055 57 19 H 1S -0.00621 -0.00340 -0.00760 0.01234 0.00082 26 27 28 29 30 26 8 H 1S 0.85486 27 9 H 1S 0.00889 0.82860 28 10 H 1S -0.01485 -0.01421 0.85344 29 11 O 1S -0.00320 0.00406 0.00413 1.88899 30 1PX -0.00765 0.01101 -0.00275 -0.10071 1.56516 31 1PY -0.00724 0.01464 -0.00136 -0.17362 -0.17896 32 1PZ -0.00370 -0.00029 0.00621 -0.09096 0.01242 33 12 O 1S 0.00194 -0.00003 0.00050 0.04103 -0.05433 34 1PX -0.00190 0.00054 0.00301 -0.05455 0.11435 35 1PY 0.00919 -0.00507 -0.00443 0.09878 0.22672 36 1PZ 0.00158 -0.00387 -0.00211 -0.01583 0.12177 37 13 S 1S 0.00611 -0.00092 0.00701 0.04464 0.16763 38 1PX -0.00829 0.00117 -0.00710 -0.15191 0.22924 39 1PY -0.02601 0.01253 0.00595 -0.29185 -0.50833 40 1PZ -0.00589 0.01313 0.01426 -0.06379 -0.14499 41 1D 0 -0.00216 -0.00079 -0.00159 -0.04645 0.00564 42 1D+1 0.00468 0.00289 -0.00126 0.03746 -0.03339 43 1D-1 0.00618 0.01001 -0.00025 0.04910 0.08789 44 1D+2 0.00021 -0.00462 0.00061 -0.00700 -0.26797 45 1D-2 0.00749 0.00216 -0.00208 0.09144 0.03269 46 14 C 1S -0.00896 -0.00617 0.00453 0.00378 -0.00866 47 1PX -0.01305 -0.00932 0.00834 -0.00381 0.02638 48 1PY -0.00866 -0.00431 0.00184 -0.00444 0.01525 49 1PZ 0.01276 0.00004 -0.00422 0.02065 -0.07826 50 15 H 1S 0.00190 -0.00312 0.00059 -0.00225 0.00341 51 16 H 1S 0.01791 0.00952 -0.00052 0.00077 -0.00233 52 17 C 1S -0.00759 -0.00962 -0.00647 0.00137 -0.00291 53 1PX -0.00412 -0.00160 -0.01323 -0.00571 0.01864 54 1PY 0.01059 0.00954 0.00608 -0.00377 0.01119 55 1PZ 0.00178 0.00164 0.00710 0.01146 -0.03626 56 18 H 1S 0.00977 0.01705 -0.00354 0.00007 -0.00036 57 19 H 1S -0.00334 0.00487 0.01047 -0.00080 0.00314 31 32 33 34 35 31 1PY 1.57747 32 1PZ -0.03355 1.59253 33 12 O 1S 0.09273 -0.00498 1.87575 34 1PX -0.11885 0.10144 0.24972 1.44266 35 1PY 0.07460 0.13114 0.03289 -0.08891 1.66682 36 1PZ -0.00814 -0.21996 0.07560 -0.05141 -0.00531 37 13 S 1S 0.10097 0.05736 0.06778 -0.17777 -0.10132 38 1PX -0.39348 -0.14652 0.34652 -0.59311 -0.09149 39 1PY -0.38191 -0.29912 0.00764 0.05778 0.53970 40 1PZ -0.21126 0.50493 0.10619 -0.38415 -0.05714 41 1D 0 -0.13055 -0.15451 -0.04697 0.09440 -0.07409 42 1D+1 0.18587 -0.12512 0.05773 -0.23810 0.02230 43 1D-1 0.12644 -0.10706 0.01614 -0.07334 0.11399 44 1D+2 0.14038 -0.04434 0.07976 -0.21438 -0.09466 45 1D-2 0.30078 0.13719 0.04490 -0.16096 0.33900 46 14 C 1S -0.00070 0.00929 0.00045 0.00052 -0.00223 47 1PX 0.00055 -0.01653 0.00034 -0.00437 0.00730 48 1PY 0.00101 -0.01219 -0.00012 -0.00237 0.00538 49 1PZ -0.00105 0.05622 0.00083 0.01052 -0.02227 50 15 H 1S 0.00037 -0.00496 -0.00016 -0.00058 0.00257 51 16 H 1S -0.00021 0.00166 0.00027 -0.00041 -0.00111 52 17 C 1S -0.00029 0.00358 -0.00006 0.00178 -0.00087 53 1PX -0.00276 0.00487 0.00331 -0.02357 0.00021 54 1PY -0.00042 -0.00462 0.00156 -0.01044 0.00096 55 1PZ 0.00372 -0.00050 -0.00625 0.04160 -0.00155 56 18 H 1S -0.00025 -0.00019 0.00003 0.00082 -0.00015 57 19 H 1S 0.00098 -0.00381 0.00090 -0.00241 0.00037 36 37 38 39 40 36 1PZ 1.64345 37 13 S 1S -0.02917 1.87621 38 1PX -0.37002 -0.12418 0.78377 39 1PY -0.00324 0.22285 -0.05923 0.86208 40 1PZ 0.47046 -0.08109 0.00711 -0.01607 0.82470 41 1D 0 0.17447 0.07076 -0.05970 0.09002 -0.00732 42 1D+1 0.18033 -0.06505 0.05624 -0.06488 0.03881 43 1D-1 0.04170 -0.04748 0.00991 -0.03893 -0.02834 44 1D+2 -0.15767 -0.07075 0.10687 0.00617 0.03290 45 1D-2 -0.06839 -0.12449 0.00042 -0.07626 0.01281 46 14 C 1S -0.00149 0.00299 -0.00446 0.00344 0.00235 47 1PX -0.00707 -0.01041 0.00195 -0.01182 0.01307 48 1PY -0.00134 -0.00607 0.00408 -0.00941 0.00263 49 1PZ 0.00619 0.02909 -0.01959 0.03620 -0.01288 50 15 H 1S 0.00220 -0.00081 0.00268 -0.00445 -0.00374 51 16 H 1S -0.00058 0.00025 -0.00139 0.00153 0.00002 52 17 C 1S -0.00125 0.00366 -0.00313 0.00146 0.00427 53 1PX 0.01749 -0.01703 0.01110 -0.00742 -0.04099 54 1PY 0.00552 -0.01197 0.00627 -0.00540 -0.01595 55 1PZ -0.02687 0.03436 -0.01916 0.01607 0.06766 56 18 H 1S -0.00059 0.00132 -0.00163 0.00134 0.00138 57 19 H 1S -0.00169 -0.00239 -0.00194 -0.00109 0.00047 41 42 43 44 45 41 1D 0 0.05995 42 1D+1 -0.01318 0.09236 43 1D-1 -0.01188 0.03890 0.03757 44 1D+2 -0.03907 0.04248 0.00364 0.10782 45 1D-2 -0.07770 0.05702 0.05210 0.03333 0.16568 46 14 C 1S -0.00086 -0.00081 -0.00185 0.00135 -0.00027 47 1PX -0.00142 -0.00043 0.00556 -0.00148 0.00241 48 1PY 0.00033 0.00036 0.00384 -0.00143 0.00134 49 1PZ -0.00067 -0.00151 -0.01608 0.00734 -0.00510 50 15 H 1S 0.00096 0.00047 0.00138 -0.00103 0.00018 51 16 H 1S -0.00041 0.00015 -0.00053 0.00069 -0.00005 52 17 C 1S 0.00049 -0.00038 -0.00117 -0.00075 -0.00025 53 1PX -0.00508 0.01075 0.00099 0.00187 0.00229 54 1PY -0.00232 0.00350 0.00210 0.00239 0.00137 55 1PZ 0.00899 -0.01678 -0.00447 -0.00561 -0.00433 56 18 H 1S 0.00018 -0.00017 -0.00030 -0.00009 -0.00014 57 19 H 1S -0.00068 -0.00017 0.00149 0.00147 0.00028 46 47 48 49 50 46 14 C 1S 1.12359 47 1PX -0.05739 1.03872 48 1PY -0.00702 -0.02435 1.14752 49 1PZ -0.03328 0.00215 0.01670 1.01777 50 15 H 1S 0.55482 -0.49436 0.62994 -0.11309 0.83967 51 16 H 1S 0.55697 -0.24023 -0.71809 -0.28316 0.00391 52 17 C 1S -0.01892 0.00498 -0.01668 0.00166 0.00138 53 1PX 0.01719 -0.07311 -0.01171 0.11999 -0.00626 54 1PY 0.00601 -0.01311 -0.00937 0.03583 -0.01050 55 1PZ 0.00464 0.08697 0.05174 -0.20021 -0.00376 56 18 H 1S 0.00696 -0.00267 0.00514 -0.00230 -0.00187 57 19 H 1S 0.00063 0.00305 0.01121 0.00323 0.03854 51 52 53 54 55 51 16 H 1S 0.84181 52 17 C 1S 0.00654 1.12079 53 1PX -0.00674 -0.02807 1.11312 54 1PY 0.00071 0.05685 0.04306 1.06565 55 1PZ -0.00150 -0.01155 0.02741 0.02326 1.10121 56 18 H 1S 0.00629 0.55656 0.29589 0.68442 0.31141 57 19 H 1S -0.00154 0.55576 -0.68892 0.04937 -0.41879 56 57 56 18 H 1S 0.83868 57 19 H 1S 0.00805 0.83810 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.00000 1.12408 3 1PY 0.00000 0.00000 1.06631 4 1PZ 0.00000 0.00000 0.00000 1.05873 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12800 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.85590 7 1PY 0.00000 0.99624 8 1PZ 0.00000 0.00000 0.89701 9 3 C 1S 0.00000 0.00000 0.00000 1.10002 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96569 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96930 12 1PZ 0.00000 0.97305 13 4 C 1S 0.00000 0.00000 1.08530 14 1PX 0.00000 0.00000 0.00000 0.93229 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94338 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93959 17 5 C 1S 0.00000 1.12157 18 1PX 0.00000 0.00000 1.06007 19 1PY 0.00000 0.00000 0.00000 1.07335 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09466 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11121 22 1PX 0.00000 0.96948 23 1PY 0.00000 0.00000 0.95410 24 1PZ 0.00000 0.00000 0.00000 0.96208 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82742 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85486 27 9 H 1S 0.00000 0.82860 28 10 H 1S 0.00000 0.00000 0.85344 29 11 O 1S 0.00000 0.00000 0.00000 1.88899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.56516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.57747 32 1PZ 0.00000 1.59253 33 12 O 1S 0.00000 0.00000 1.87575 34 1PX 0.00000 0.00000 0.00000 1.44266 35 1PY 0.00000 0.00000 0.00000 0.00000 1.66682 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.64345 37 13 S 1S 0.00000 1.87621 38 1PX 0.00000 0.00000 0.78377 39 1PY 0.00000 0.00000 0.00000 0.86208 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.82470 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.05995 42 1D+1 0.00000 0.09236 43 1D-1 0.00000 0.00000 0.03757 44 1D+2 0.00000 0.00000 0.00000 0.10782 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.16568 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12359 47 1PX 0.00000 1.03872 48 1PY 0.00000 0.00000 1.14752 49 1PZ 0.00000 0.00000 0.00000 1.01777 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83967 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84181 52 17 C 1S 0.00000 1.12079 53 1PX 0.00000 0.00000 1.11312 54 1PY 0.00000 0.00000 0.00000 1.06565 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83868 57 19 H 1S 0.00000 0.83810 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12408 3 1PY 1.06631 4 1PZ 1.05873 5 2 C 1S 1.12800 6 1PX 0.85590 7 1PY 0.99624 8 1PZ 0.89701 9 3 C 1S 1.10002 10 1PX 0.96569 11 1PY 0.96930 12 1PZ 0.97305 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93959 17 5 C 1S 1.12157 18 1PX 1.06007 19 1PY 1.07335 20 1PZ 1.09466 21 6 C 1S 1.11121 22 1PX 0.96948 23 1PY 0.95410 24 1PZ 0.96208 25 7 H 1S 0.82742 26 8 H 1S 0.85486 27 9 H 1S 0.82860 28 10 H 1S 0.85344 29 11 O 1S 1.88899 30 1PX 1.56516 31 1PY 1.57747 32 1PZ 1.59253 33 12 O 1S 1.87575 34 1PX 1.44266 35 1PY 1.66682 36 1PZ 1.64345 37 13 S 1S 1.87621 38 1PX 0.78377 39 1PY 0.86208 40 1PZ 0.82470 41 1D 0 0.05995 42 1D+1 0.09236 43 1D-1 0.03757 44 1D+2 0.10782 45 1D-2 0.16568 46 14 C 1S 1.12359 47 1PX 1.03872 48 1PY 1.14752 49 1PZ 1.01777 50 15 H 1S 0.83967 51 16 H 1S 0.84181 52 17 C 1S 1.12079 53 1PX 1.11312 54 1PY 1.06565 55 1PZ 1.10121 56 18 H 1S 0.83868 57 19 H 1S 0.83810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349655 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996878 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828596 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853437 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624147 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628679 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810146 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327602 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841807 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400772 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838676 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838102 Mulliken charges: 1 1 C -0.353768 2 C 0.122842 3 C -0.008061 4 C 0.099436 5 C -0.349655 6 C 0.003122 7 H 0.172581 8 H 0.145135 9 H 0.171404 10 H 0.146563 11 O -0.624147 12 O -0.628679 13 S 1.189854 14 C -0.327602 15 H 0.160331 16 H 0.158193 17 C -0.400772 18 H 0.161324 19 H 0.161898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181187 2 C 0.267977 3 C -0.008061 4 C 0.099436 5 C -0.178250 6 C 0.149685 11 O -0.624147 12 O -0.628679 13 S 1.189854 14 C -0.009078 17 C -0.077550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3399 Z= 0.0819 Tot= 2.4969 N-N= 3.477628778314D+02 E-N=-6.237534005665D+02 KE=-3.449012977027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170736 -0.928016 2 O -1.109363 -1.039641 3 O -1.070093 -0.910584 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902397 -0.909156 7 O -0.850852 -0.862410 8 O -0.774918 -0.775788 9 O -0.749835 -0.639441 10 O -0.719562 -0.713604 11 O -0.636351 -0.628317 12 O -0.612123 -0.580063 13 O -0.603502 -0.608303 14 O -0.586160 -0.493944 15 O -0.547640 -0.401854 16 O -0.543861 -0.468375 17 O -0.528225 -0.520667 18 O -0.521179 -0.435110 19 O -0.514935 -0.520548 20 O -0.494118 -0.478171 21 O -0.473591 -0.384973 22 O -0.457187 -0.441297 23 O -0.444285 -0.383640 24 O -0.437597 -0.394324 25 O -0.426626 -0.333386 26 O -0.405889 -0.387269 27 O -0.375552 -0.363664 28 O -0.350534 -0.278895 29 O -0.314146 -0.337440 30 V -0.032860 -0.297194 31 V -0.015023 -0.161484 32 V 0.014976 -0.156365 33 V 0.024361 -0.268669 34 V 0.047546 -0.207680 35 V 0.079103 -0.202470 36 V 0.097068 -0.079992 37 V 0.130783 -0.220405 38 V 0.134653 -0.223531 39 V 0.148246 -0.239207 40 V 0.163240 -0.183419 41 V 0.169337 -0.213329 42 V 0.184622 -0.243097 43 V 0.193211 -0.210254 44 V 0.202725 -0.185520 45 V 0.207500 -0.241328 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215971 -0.239428 49 V 0.219401 -0.240664 50 V 0.221916 -0.234885 51 V 0.226231 -0.247094 52 V 0.233680 -0.249048 53 V 0.269968 -0.070477 54 V 0.280099 -0.125985 55 V 0.285785 -0.105895 56 V 0.291393 -0.109245 57 V 0.322458 -0.042689 Total kinetic energy from orbitals=-3.449012977027D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0993711504, -1.6218695542,1.1600664517|C,-0.6901782052,-1.5494695257,0.0201745724| C,-1.557928965,-0.3601114557,-0.1992903333|C,-1.0438676829,0.915557773 7,0.3685654712|C,0.20453552,0.7984406172,1.1507136212|C,0.5549119034,- 0.413079666,1.73040318|H,0.4812473042,-2.5723398616,1.5191671488|H,-0. 8970419777,-2.436142683,-0.5818900608|H,0.6266473021,1.7285117972,1.53 6230072|H,1.2807576349,-0.4462587396,2.5455325855|O,0.6600666307,-0.82 34389858,-1.1747338754|O,2.7703893012,0.4673380637,-0.3286125079|S,1.4 124841614,0.3732092244,-0.7658935952|C,-2.7236391814,-0.4756968166,-0. 8496804886|H,-3.4017420842,0.350782274,-1.0110705169|H,-3.0844201124,- 1.4060919758,-1.2648895442|C,-1.6563983276,2.0970144052,0.2003215284|H ,-1.2908464874,3.0212007095,0.6211632345|H,-2.5710458845,2.2226633989, -0.3587149434||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=2. 750e-009|RMSF=4.006e-006|Dipole=-0.9717707,0.1417087,0.0252125|PG=C01 [X(C8H8O2S1)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:46:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\endo-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0993711504,-1.6218695542,1.1600664517 C,0,-0.6901782052,-1.5494695257,0.0201745724 C,0,-1.557928965,-0.3601114557,-0.1992903333 C,0,-1.0438676829,0.9155577737,0.3685654712 C,0,0.20453552,0.7984406172,1.1507136212 C,0,0.5549119034,-0.413079666,1.73040318 H,0,0.4812473042,-2.5723398616,1.5191671488 H,0,-0.8970419777,-2.436142683,-0.5818900608 H,0,0.6266473021,1.7285117972,1.536230072 H,0,1.2807576349,-0.4462587396,2.5455325855 O,0,0.6600666307,-0.8234389858,-1.1747338754 O,0,2.7703893012,0.4673380637,-0.3286125079 S,0,1.4124841614,0.3732092244,-0.7658935952 C,0,-2.7236391814,-0.4756968166,-0.8496804886 H,0,-3.4017420842,0.350782274,-1.0110705169 H,0,-3.0844201124,-1.4060919758,-1.2648895442 C,0,-1.6563983276,2.0970144052,0.2003215284 H,0,-1.2908464874,3.0212007095,0.6211632345 H,0,-2.5710458845,2.2226633989,-0.3587149434 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.092 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0591 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1518 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1636 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.616 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2127 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 97.4201 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2096 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 90.9095 calculate D2E/DX2 analytically ! ! A9 A(8,2,11) 95.5082 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2993 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.6521 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 124.0406 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2065 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 123.3312 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 121.4617 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2286 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.4877 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.9025 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8061 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3359 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4027 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 119.2199 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 128.6226 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 123.4457 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0373 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.4101 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 123.6747 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3312 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.0481 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,11) 65.973 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 159.7228 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.898 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) -104.973 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2315 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.0589 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 171.2703 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.02 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6416 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) -148.3663 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -165.0932 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 15.8989 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -68.4257 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,14) 112.5665 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -51.4374 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,13) 68.5949 calculate D2E/DX2 analytically ! ! D19 D(8,2,11,13) -173.9562 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1948 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) 176.0958 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 174.7751 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,17) -4.9342 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) 178.2662 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) -1.5557 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -0.6513 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 179.5268 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.644 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 177.1264 calculate D2E/DX2 analytically ! ! D30 D(17,4,5,6) 156.0713 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,9) -3.1583 calculate D2E/DX2 analytically ! ! D32 D(3,4,17,18) 179.2677 calculate D2E/DX2 analytically ! ! D33 D(3,4,17,19) 0.0288 calculate D2E/DX2 analytically ! ! D34 D(5,4,17,18) -0.424 calculate D2E/DX2 analytically ! ! D35 D(5,4,17,19) -179.6629 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.8848 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -160.9083 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -174.5931 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -2.3862 calculate D2E/DX2 analytically ! ! D40 D(2,11,13,12) 106.3243 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099371 -1.621870 1.160066 2 6 0 -0.690178 -1.549470 0.020175 3 6 0 -1.557929 -0.360111 -0.199290 4 6 0 -1.043868 0.915558 0.368565 5 6 0 0.204536 0.798441 1.150714 6 6 0 0.554912 -0.413080 1.730403 7 1 0 0.481247 -2.572340 1.519167 8 1 0 -0.897042 -2.436143 -0.581890 9 1 0 0.626647 1.728512 1.536230 10 1 0 1.280758 -0.446259 2.545533 11 8 0 0.660067 -0.823439 -1.174734 12 8 0 2.770389 0.467338 -0.328613 13 16 0 1.412484 0.373209 -0.765894 14 6 0 -2.723639 -0.475697 -0.849680 15 1 0 -3.401742 0.350782 -1.011071 16 1 0 -3.084420 -1.406092 -1.264890 17 6 0 -1.656398 2.097014 0.200322 18 1 0 -1.290846 3.021201 0.621163 19 1 0 -2.571046 2.222663 -0.358715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.487273 1.488532 0.000000 4 C 2.893442 2.514524 1.487969 0.000000 5 C 2.422612 2.755234 2.504203 1.477830 0.000000 6 C 1.412082 2.401357 2.861926 2.485151 1.388015 7 H 1.085438 2.159972 3.464865 3.976844 3.402130 8 H 2.165708 1.091542 2.212026 3.486950 3.831177 9 H 3.412415 3.844166 3.485219 2.194301 1.091711 10 H 2.167314 3.388081 3.949635 3.463757 2.157093 11 O 2.530447 1.943730 2.466914 2.882581 2.871534 12 O 3.703416 4.020534 4.408598 3.903270 2.980208 13 S 3.068212 2.955636 3.111616 2.759493 2.305069 14 C 3.649956 2.458577 1.339869 2.498268 3.768184 15 H 4.567602 3.467997 2.136353 2.789613 4.228350 16 H 4.007929 2.721092 2.135358 3.496010 4.638139 17 C 4.223024 3.776623 2.491356 1.341395 2.460206 18 H 4.876600 4.648980 3.489663 2.135073 2.730797 19 H 4.921205 4.232045 2.778947 2.137694 3.465637 6 7 8 9 10 6 C 0.000000 7 H 2.170818 0.000000 8 H 3.398184 2.516480 0.000000 9 H 2.151572 4.303343 4.914510 0.000000 10 H 1.091966 2.492562 4.299212 2.485192 0.000000 11 O 2.935860 3.216789 2.318807 3.723291 3.790502 12 O 3.150083 4.230142 4.684485 3.108670 3.363684 13 S 2.754120 3.842521 3.641459 2.784629 3.413857 14 C 4.172487 4.503182 2.692864 4.666425 5.250098 15 H 4.873836 5.479448 3.771561 4.961330 5.933844 16 H 4.816907 4.671733 2.512392 5.607498 5.873276 17 C 3.678534 5.302052 4.662402 2.670720 4.538187 18 H 4.053581 5.935859 5.602233 2.487001 4.726481 19 H 4.591641 5.986233 4.955459 3.749699 5.513093 11 12 13 14 15 11 O 0.000000 12 O 2.614477 0.000000 13 S 1.471479 1.429679 0.000000 14 C 3.417023 5.598676 4.223172 0.000000 15 H 4.231297 6.210841 4.820518 1.081174 0.000000 16 H 3.790619 6.218131 4.861796 1.080831 1.803254 17 C 3.973139 4.746795 3.650084 2.976634 2.750095 18 H 4.670392 4.890596 4.030358 4.055190 3.775076 19 H 4.514943 5.622544 4.410758 2.746904 2.149317 16 17 18 19 16 H 0.000000 17 C 4.056827 0.000000 18 H 5.135662 1.079285 0.000000 19 H 3.775258 1.079301 1.799092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121455 -1.598710 1.186002 2 6 0 -0.679726 -1.554046 0.052822 3 6 0 -1.560066 -0.376481 -0.179712 4 6 0 -1.051839 0.913784 0.359707 5 6 0 0.205082 0.821845 1.131510 6 6 0 0.571783 -0.375773 1.729697 7 1 0 0.515200 -2.539097 1.558579 8 1 0 -0.884560 -2.453356 -0.530916 9 1 0 0.622659 1.762447 1.495833 10 1 0 1.305768 -0.387722 2.538098 11 8 0 0.652379 -0.838323 -1.168376 12 8 0 2.759295 0.485995 -0.366769 13 16 0 1.398099 0.372095 -0.788849 14 6 0 -2.730962 -0.514067 -0.816360 15 1 0 -3.417892 0.303402 -0.986088 16 1 0 -3.087499 -1.455004 -1.210968 17 6 0 -1.676414 2.086602 0.176011 18 1 0 -1.314997 3.021476 0.576317 19 1 0 -2.597519 2.194052 -0.376175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589308 0.9421940 0.8589731 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229516260457 -3.021124040860 2.241218744644 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 -1.284496756511 -2.936722044419 0.099818544838 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 -2.948097580888 -0.711446736533 -0.339605522881 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 -1.987687968258 1.726800999739 0.679748086839 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 0.387548218569 1.553061622732 2.138244437551 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 1.080512555902 -0.710107925845 3.268653203344 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 0.973587829709 -4.798197072992 2.945288115410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.671575495450 -4.636170011050 -1.003286579812 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 1.176655225107 3.330541291477 2.826714892231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.467543135888 -0.732688955824 4.796309609492 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 O11 Shell 11 SP 6 bf 29 - 32 1.232817170938 -1.584200915498 -2.207910481355 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 O12 Shell 12 SP 6 bf 33 - 36 5.214311975881 0.918397156283 -0.693092045562 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 S13 Shell 13 SPD 6 bf 37 - 45 2.642023340991 0.703157009335 -1.490709026534 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 C14 Shell 14 SP 6 bf 46 - 49 -5.160769619962 -0.971446446019 -1.542696687652 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -6.458880270781 0.573347271434 -1.863437130394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.834527053179 -2.749559656441 -2.288397786627 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 C17 Shell 17 SP 6 bf 52 - 55 -3.167962989512 3.943105635744 0.332612666052 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 H18 Shell 18 S 6 bf 56 - 56 -2.484983433710 5.709761338784 1.089080540206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.908599286759 4.146157331725 -0.710867857032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7628778314 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\jr3915\Desktop\TS lab\Alternative pathway\endo-TS.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) = 0.644062049054E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27313 -0.14405 0.35311 0.16291 2 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 3 1PY 0.04798 -0.09256 -0.04756 0.08848 -0.04915 4 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 5 2 C 1S 0.08923 -0.31018 -0.14160 0.10933 0.37109 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05112 7 1PY 0.03926 -0.09045 -0.02805 -0.04170 0.01022 8 1PZ 0.01722 -0.04571 -0.04842 0.11696 -0.00383 9 3 C 1S 0.07715 -0.33119 -0.20278 -0.31859 0.28880 10 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07031 11 1PY 0.00483 -0.00399 -0.01202 -0.08999 -0.19271 12 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07196 13 4 C 1S 0.09588 -0.31217 -0.20571 -0.29258 -0.33514 14 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 15 1PY -0.02632 0.06633 0.01799 -0.06308 -0.17929 16 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 17 5 C 1S 0.14400 -0.26343 -0.17427 0.14106 -0.34808 18 1PX 0.01457 0.06248 0.03114 0.09307 0.05649 19 1PY -0.04761 0.08562 0.03551 -0.13503 -0.03349 20 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 21 6 C 1S 0.13045 -0.26548 -0.16750 0.38708 -0.13407 22 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 23 1PY 0.01379 0.00093 -0.01110 -0.04453 -0.13035 24 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00742 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 26 8 H 1S 0.02157 -0.09745 -0.04474 0.02226 0.17205 27 9 H 1S 0.04677 -0.07390 -0.06399 0.03667 -0.16197 28 10 H 1S 0.03843 -0.07348 -0.05426 0.14773 -0.05682 29 11 O 1S 0.38060 -0.21640 0.61725 -0.07581 0.03556 30 1PX 0.12134 0.03936 0.10599 -0.01915 -0.03749 31 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 32 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 33 12 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 34 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 35 1PY -0.04844 -0.00705 -0.02097 0.00249 -0.00684 36 1PZ -0.07110 -0.05441 0.01866 0.01521 -0.01369 37 13 S 1S 0.60944 0.10616 0.10002 -0.04457 -0.02019 38 1PX 0.12714 0.26910 -0.26943 -0.00180 0.05261 39 1PY -0.16402 0.07765 -0.24154 0.01685 -0.02019 40 1PZ 0.06213 0.02622 -0.14686 0.04499 -0.02512 41 1D 0 -0.04557 -0.01299 -0.01206 0.00824 -0.00665 42 1D+1 0.04297 0.02580 -0.00204 -0.00744 0.00661 43 1D-1 0.02214 -0.00053 0.02334 -0.00652 -0.00421 44 1D+2 0.03782 0.04198 -0.05624 -0.00152 0.00712 45 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 46 14 C 1S 0.01831 -0.14983 -0.12291 -0.34719 0.30610 47 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 48 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 49 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 50 15 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08968 51 16 H 1S 0.00530 -0.04992 -0.04146 -0.11961 0.14042 52 17 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 53 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 54 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 55 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 56 18 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 57 19 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25404 0.31614 -0.10317 0.12720 -0.23287 2 1PX 0.10198 0.13683 -0.08780 -0.03480 -0.00723 3 1PY 0.12110 0.02040 -0.09788 -0.09383 0.15078 4 1PZ 0.15136 0.15804 -0.14989 -0.04463 0.01537 5 2 C 1S -0.33718 -0.19083 0.25701 0.01058 0.12450 6 1PX -0.09980 0.10036 -0.00879 0.02736 -0.19029 7 1PY 0.07612 -0.08589 -0.18248 -0.07813 0.11420 8 1PZ -0.08853 0.09586 -0.09866 0.12713 -0.14077 9 3 C 1S 0.11434 -0.15251 -0.23521 -0.09444 0.19071 10 1PX -0.19110 -0.21738 -0.07346 -0.05183 0.08653 11 1PY 0.01448 0.05181 -0.27497 -0.00479 -0.16359 12 1PZ -0.09948 -0.09085 -0.11062 -0.01136 -0.00706 13 4 C 1S -0.13669 -0.13257 -0.22261 -0.01153 -0.20529 14 1PX 0.08547 -0.19023 0.12506 0.08291 -0.15203 15 1PY -0.14358 0.18824 0.25553 0.04215 -0.01518 16 1PZ 0.03766 -0.06498 0.12045 0.01197 -0.10745 17 5 C 1S 0.27440 -0.24972 0.27638 0.03122 -0.13712 18 1PX 0.11085 0.08293 0.11752 0.00702 0.19288 19 1PY -0.09736 -0.06290 0.14266 0.07562 -0.14520 20 1PZ 0.10494 0.08881 0.10142 -0.12676 0.12192 21 6 C 1S 0.29099 0.27481 -0.05396 -0.15730 0.20192 22 1PX 0.03889 0.05562 0.02951 -0.02267 0.10864 23 1PY 0.18128 -0.22787 0.22439 -0.04584 0.08966 24 1PZ 0.02155 0.06788 -0.00053 -0.07958 0.08439 25 7 H 1S -0.12287 0.19089 -0.04569 0.08857 -0.18386 26 8 H 1S -0.14887 -0.08233 0.24118 -0.00362 0.06487 27 9 H 1S 0.11843 -0.10621 0.24489 0.03025 -0.06849 28 10 H 1S 0.15102 0.17472 -0.01382 -0.11610 0.17399 29 11 O 1S -0.03825 0.04948 0.10103 -0.46683 -0.17060 30 1PX 0.03849 0.07467 -0.06046 0.15656 0.00898 31 1PY 0.04800 0.00620 -0.09042 0.24142 0.09265 32 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 33 12 O 1S -0.07644 0.00480 0.03292 -0.46372 -0.18800 34 1PX -0.00414 0.01110 0.01148 -0.22391 -0.10928 35 1PY 0.00240 -0.01337 0.00990 -0.00800 -0.01128 36 1PZ 0.01257 -0.01124 0.02395 -0.05705 -0.02904 37 13 S 1S 0.03620 -0.02963 -0.05044 0.48304 0.18343 38 1PX -0.03571 0.03715 0.00154 -0.07595 -0.00604 39 1PY 0.00526 -0.05083 0.02051 0.04413 0.00633 40 1PZ 0.02393 -0.05017 0.04850 0.00854 -0.00184 41 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 42 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 43 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 44 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 45 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 46 14 C 1S 0.36804 0.26026 0.17630 0.10775 -0.22133 47 1PX 0.01917 -0.08249 -0.11022 -0.07723 0.20031 48 1PY 0.00186 0.03998 -0.12431 -0.01260 -0.03573 49 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08845 50 15 H 1S 0.15700 0.17643 0.08391 0.07623 -0.19596 51 16 H 1S 0.16220 0.12232 0.18649 0.08051 -0.14874 52 17 C 1S -0.31826 0.32233 0.18888 -0.03284 0.23912 53 1PX -0.02456 -0.07423 0.01266 0.03137 -0.14366 54 1PY 0.02426 0.04530 0.17896 0.01050 0.16594 55 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06510 56 18 H 1S -0.14102 0.15069 0.19036 -0.00358 0.15955 57 19 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05228 -0.06462 0.17646 0.04288 -0.02842 2 1PX -0.12412 -0.04545 -0.05919 0.27179 0.00263 3 1PY 0.30014 -0.15686 -0.19119 -0.01473 -0.09597 4 1PZ -0.18092 -0.22291 -0.01415 0.05141 -0.02320 5 2 C 1S -0.01958 0.09427 -0.12934 -0.10209 0.04282 6 1PX 0.13305 0.20467 0.04228 0.13315 -0.05148 7 1PY 0.20434 -0.23606 0.06833 0.13851 0.00172 8 1PZ 0.13774 -0.01721 0.23060 -0.21464 0.02404 9 3 C 1S -0.10338 -0.06994 0.18691 0.05001 -0.00996 10 1PX 0.12875 -0.01811 -0.19212 0.06229 0.10219 11 1PY 0.02651 0.31614 0.04844 0.01713 -0.00395 12 1PZ 0.08539 0.01137 -0.01151 -0.18025 0.00386 13 4 C 1S -0.09973 0.02636 -0.20384 -0.05283 0.00964 14 1PX 0.05171 -0.22609 0.00360 0.13466 0.01236 15 1PY -0.13609 -0.09882 -0.15466 -0.00290 0.00259 16 1PZ 0.01240 -0.17701 0.01703 -0.14163 -0.10041 17 5 C 1S -0.02102 0.01758 0.19870 -0.00591 -0.02200 18 1PX -0.04026 0.23077 0.13741 0.13700 0.08572 19 1PY -0.28381 -0.08693 0.15123 0.12922 0.05500 20 1PZ -0.06888 0.11490 0.11220 -0.24813 -0.05033 21 6 C 1S -0.03603 0.01093 -0.17094 -0.06873 -0.00833 22 1PX -0.21680 0.13294 -0.10666 0.15191 0.15640 23 1PY 0.05261 0.25666 0.10046 -0.18456 0.02354 24 1PZ -0.29299 0.01512 -0.11507 -0.09950 0.09054 25 7 H 1S -0.25814 -0.00505 0.17973 0.10785 0.03725 26 8 H 1S -0.18363 0.15493 -0.20176 -0.06602 0.01288 27 9 H 1S -0.18853 0.03491 0.24720 0.05812 0.03000 28 10 H 1S -0.25733 0.07064 -0.19347 -0.01356 0.12127 29 11 O 1S -0.02230 0.02096 0.01655 0.08214 -0.25924 30 1PX -0.04842 -0.04888 0.10780 -0.35965 0.10659 31 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44947 32 1PZ 0.12385 0.10716 -0.06733 0.28536 0.21373 33 12 O 1S 0.05702 -0.07681 0.07428 -0.02910 0.33213 34 1PX 0.03922 -0.09272 0.09429 -0.14357 0.45359 35 1PY -0.01048 -0.00732 -0.00012 0.10515 -0.06849 36 1PZ 0.05968 0.04836 0.02196 0.25006 0.28068 37 13 S 1S -0.04480 0.02690 -0.06439 0.04707 -0.02765 38 1PX -0.04501 0.01623 -0.01315 -0.13916 -0.32972 39 1PY -0.02536 0.01391 -0.03439 0.16461 -0.18628 40 1PZ 0.08929 0.11884 -0.03182 0.37495 0.03905 41 1D 0 -0.00048 0.00585 0.00423 0.01048 0.00125 42 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00195 43 1D-1 -0.01288 -0.01430 0.01518 -0.03004 0.01070 44 1D+2 0.00107 0.00135 -0.01899 0.02438 -0.05890 45 1D-2 0.00368 -0.00881 0.00338 0.00578 0.03262 46 14 C 1S 0.08661 -0.01814 -0.04833 0.00248 -0.00424 47 1PX -0.24747 -0.10960 0.25774 0.10772 -0.06989 48 1PY 0.03872 0.31734 0.16780 0.01318 -0.04042 49 1PZ -0.11402 -0.00913 0.20688 -0.04930 -0.07079 50 15 H 1S 0.18336 0.20045 -0.06807 -0.03355 0.01860 51 16 H 1S 0.09854 -0.15632 -0.23352 -0.02045 0.05792 52 17 C 1S 0.09136 -0.04694 0.03383 0.00579 0.00102 53 1PX -0.17093 -0.19043 -0.18138 0.03862 -0.00434 54 1PY 0.19107 -0.22797 0.26184 0.11641 -0.03616 55 1PZ -0.06953 -0.16654 -0.04595 -0.06553 -0.06932 56 18 H 1S 0.09571 -0.22945 0.12362 0.06460 -0.03882 57 19 H 1S 0.18204 0.12989 0.15272 0.01090 0.02442 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S -0.00162 0.04564 0.04401 -0.04625 -0.00805 2 1PX 0.01796 -0.18594 -0.02095 -0.06422 -0.13069 3 1PY -0.16148 0.19001 0.10868 0.18229 -0.31299 4 1PZ 0.15008 -0.16343 -0.00467 -0.10074 -0.19562 5 2 C 1S 0.02773 0.05372 -0.02175 0.08924 -0.05843 6 1PX -0.11915 0.07944 0.02063 0.07231 0.14871 7 1PY 0.04982 0.35212 -0.11330 -0.08451 0.02900 8 1PZ -0.06480 0.27608 -0.00858 -0.00068 0.21465 9 3 C 1S 0.02458 0.02873 -0.07791 -0.00653 0.04391 10 1PX 0.28658 0.10848 -0.15779 -0.12185 -0.02606 11 1PY 0.06487 -0.10044 -0.03855 0.05880 0.11783 12 1PZ 0.11767 0.08702 -0.18285 -0.08080 0.07492 13 4 C 1S 0.01059 -0.04801 -0.03310 -0.04107 0.04611 14 1PX 0.12797 -0.17912 -0.06584 0.10302 -0.08193 15 1PY -0.27210 0.16235 0.21251 0.05919 -0.08447 16 1PZ -0.01763 -0.09131 -0.10241 0.04509 -0.01961 17 5 C 1S 0.03437 -0.06153 0.02828 -0.07225 -0.08707 18 1PX -0.07732 0.21603 0.10960 -0.07340 0.03746 19 1PY 0.09732 0.37079 -0.15717 0.03651 -0.28052 20 1PZ -0.03844 0.14283 0.00396 -0.05825 0.05390 21 6 C 1S -0.01960 -0.02957 0.03580 0.06213 0.00075 22 1PX 0.05707 0.10381 -0.16384 0.04345 0.13684 23 1PY -0.02882 -0.10248 0.04098 -0.09808 0.33607 24 1PZ 0.18676 0.13964 -0.23079 0.07251 0.11172 25 7 H 1S 0.13704 -0.17910 -0.05155 -0.18174 0.11096 26 8 H 1S 0.02996 -0.30706 0.05822 0.08035 -0.16102 27 9 H 1S 0.05110 0.28632 -0.05482 -0.04179 -0.19690 28 10 H 1S 0.11862 0.11300 -0.19431 0.09812 0.13396 29 11 O 1S 0.06352 0.05261 0.02829 -0.03301 0.05505 30 1PX -0.22423 -0.07825 -0.23833 -0.07240 -0.09801 31 1PY 0.13577 0.00700 0.23938 0.11096 0.02664 32 1PZ -0.27241 -0.00756 -0.20850 0.00307 -0.00485 33 12 O 1S 0.02681 -0.03042 0.11470 0.05548 -0.00254 34 1PX 0.02029 -0.06205 0.13242 0.08935 -0.07647 35 1PY 0.26615 0.11169 0.40072 0.11179 0.21146 36 1PZ -0.18375 -0.03843 -0.05274 -0.04782 0.08946 37 13 S 1S 0.08384 0.00286 0.10268 0.04552 0.01757 38 1PX -0.05178 0.02267 -0.18414 -0.07607 -0.04465 39 1PY 0.26136 0.09156 0.29530 0.06948 0.12613 40 1PZ -0.22071 -0.02565 -0.15099 -0.07978 0.05260 41 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00092 42 1D+1 0.00503 0.01032 0.00527 -0.00598 0.02158 43 1D-1 0.02487 0.00604 0.03026 0.00416 0.00906 44 1D+2 0.04147 0.01007 0.01766 0.00297 0.00734 45 1D-2 0.03846 0.02298 0.06939 0.02537 0.04157 46 14 C 1S -0.00955 0.01146 -0.00635 0.03471 0.03104 47 1PX -0.26274 -0.11221 0.19407 0.02285 0.02241 48 1PY 0.07599 -0.02650 -0.07420 0.50511 -0.22503 49 1PZ -0.14350 -0.03225 0.02704 0.10730 0.00594 50 15 H 1S 0.18068 0.04709 -0.13342 0.25354 -0.13949 51 16 H 1S 0.05183 0.04936 -0.01132 -0.33563 0.15499 52 17 C 1S -0.00806 -0.01149 0.02048 -0.03595 0.02598 53 1PX -0.20066 0.08110 0.00466 0.29584 0.23047 54 1PY 0.20162 -0.20169 -0.24704 0.21326 0.16059 55 1PZ -0.11683 0.00766 -0.10493 0.20594 0.20225 56 18 H 1S 0.04626 -0.10209 -0.17290 0.23809 0.22668 57 19 H 1S 0.18195 -0.07464 0.01973 -0.23976 -0.20809 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01660 0.03309 -0.01372 -0.00816 -0.02314 2 1PX -0.16428 0.11129 0.03276 0.17030 0.08423 3 1PY 0.01769 -0.17163 -0.15086 0.14030 -0.12220 4 1PZ 0.17267 0.23347 -0.01219 0.07373 -0.00270 5 2 C 1S 0.01862 0.00833 -0.01038 -0.01933 0.02811 6 1PX -0.22925 -0.22341 0.09526 0.02495 -0.14671 7 1PY -0.07386 0.19448 0.17710 -0.14001 0.15677 8 1PZ 0.09933 -0.14937 -0.05795 -0.18029 0.01840 9 3 C 1S -0.03137 0.05275 -0.03860 0.04118 0.02719 10 1PX -0.14686 0.22133 -0.10166 -0.01001 0.06746 11 1PY -0.13921 -0.14694 -0.21145 0.20086 -0.22953 12 1PZ 0.24744 0.04124 -0.00752 0.22762 0.02711 13 4 C 1S -0.00347 -0.06103 -0.02318 0.01051 -0.01264 14 1PX -0.05322 -0.22183 -0.00743 -0.30719 0.14577 15 1PY 0.01718 0.13859 0.11379 -0.20494 0.14896 16 1PZ 0.22580 -0.05534 0.34606 0.08138 -0.10387 17 5 C 1S -0.02548 -0.01042 0.01146 -0.02921 0.02886 18 1PX -0.11630 0.19268 -0.28634 0.12628 0.08766 19 1PY 0.00865 -0.15039 -0.05500 0.13171 -0.13108 20 1PZ -0.01420 0.23232 0.11803 0.18632 -0.19452 21 6 C 1S 0.00335 -0.02447 -0.01579 -0.00670 -0.00552 22 1PX -0.09083 -0.17834 -0.05482 -0.09653 0.15389 23 1PY -0.05906 0.15367 0.09925 -0.12715 0.08296 24 1PZ 0.11432 -0.17850 0.17020 -0.11669 -0.10190 25 7 H 1S -0.02150 0.23320 0.10518 -0.03241 0.09922 26 8 H 1S 0.04743 -0.03015 -0.12597 0.17298 -0.08591 27 9 H 1S -0.04346 0.01119 -0.09549 0.17321 -0.10489 28 10 H 1S 0.02470 -0.22903 0.06614 -0.13655 0.01965 29 11 O 1S 0.07924 -0.01235 -0.03829 -0.03218 0.02409 30 1PX 0.06039 -0.14744 -0.23926 0.16600 0.50326 31 1PY 0.03350 0.10885 0.10362 -0.03849 -0.31753 32 1PZ -0.09653 -0.05500 0.49334 0.32768 0.10517 33 12 O 1S -0.00619 -0.01330 -0.00307 0.01765 0.00451 34 1PX -0.22303 -0.06755 0.02109 0.10215 0.15615 35 1PY 0.23765 -0.17101 0.08905 0.37037 0.41924 36 1PZ 0.57812 0.05373 -0.28827 -0.11541 -0.10691 37 13 S 1S -0.00034 -0.02418 -0.00771 0.01853 0.01463 38 1PX -0.08394 0.00689 -0.01351 -0.00767 0.05706 39 1PY 0.08773 -0.05939 -0.01147 0.02805 0.05108 40 1PZ 0.26139 0.01896 -0.00829 -0.01235 0.00145 41 1D 0 0.03520 0.00558 -0.07836 -0.03923 0.00206 42 1D+1 0.09486 0.03189 -0.03703 -0.04234 -0.08298 43 1D-1 0.04235 -0.00489 -0.04464 -0.00124 0.01802 44 1D+2 -0.03775 0.03647 0.04200 -0.06033 -0.12031 45 1D-2 0.04587 -0.01067 0.07403 0.08351 0.02497 46 14 C 1S -0.01281 -0.03017 0.01877 -0.02451 -0.00803 47 1PX -0.11724 -0.18506 0.03995 -0.12661 -0.06963 48 1PY 0.06071 0.20053 0.07739 -0.14508 0.12030 49 1PZ 0.20556 -0.08164 0.10987 0.05916 0.03009 50 15 H 1S 0.06703 0.19853 0.03573 -0.05652 0.10906 51 16 H 1S -0.07603 -0.08550 -0.09461 0.11518 -0.08894 52 17 C 1S -0.00365 0.03443 0.00681 -0.01291 0.02261 53 1PX -0.14836 0.21694 -0.21815 -0.02452 0.09521 54 1PY -0.07694 -0.10011 -0.14760 0.07609 -0.06305 55 1PZ 0.07565 0.16214 0.10301 0.25381 -0.14613 56 18 H 1S -0.07171 0.05593 -0.13223 0.12505 -0.05573 57 19 H 1S 0.06487 -0.18836 0.10583 -0.09899 0.01211 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 -0.03286 1 1 C 1S -0.02716 0.00627 0.00963 -0.00443 0.01204 2 1PX 0.23848 0.28985 -0.20267 0.32531 -0.11300 3 1PY -0.00424 0.00758 -0.01912 0.01167 -0.02109 4 1PZ -0.16384 -0.26974 0.15342 -0.21621 0.06021 5 2 C 1S 0.00235 0.04389 -0.01613 0.02652 0.04213 6 1PX 0.00509 0.15042 0.01294 0.25360 0.33075 7 1PY 0.03032 0.12670 0.02724 0.12244 0.14062 8 1PZ -0.01554 -0.10209 0.00941 -0.20627 -0.26740 9 3 C 1S -0.00203 0.02546 -0.00485 0.02126 -0.00280 10 1PX -0.18958 0.16617 0.02854 -0.04832 0.10963 11 1PY -0.12475 -0.01966 0.02632 -0.04650 0.03814 12 1PZ 0.36816 -0.25683 -0.06806 0.12521 -0.21104 13 4 C 1S 0.00407 0.00437 -0.02515 -0.00842 -0.02708 14 1PX -0.07647 -0.12525 -0.10438 0.09852 0.09483 15 1PY 0.00231 -0.02160 -0.01024 0.03425 0.05025 16 1PZ 0.16252 0.32166 0.07685 -0.12503 -0.19328 17 5 C 1S 0.02339 -0.00226 -0.02826 -0.04658 0.04388 18 1PX 0.17692 -0.09604 0.01042 -0.27320 0.19394 19 1PY -0.03524 0.01734 -0.01060 0.03990 -0.02808 20 1PZ -0.27047 0.05425 0.02421 0.37128 -0.25902 21 6 C 1S -0.01935 -0.02059 -0.00223 0.00709 0.00272 22 1PX 0.33608 0.17885 -0.17548 -0.15420 -0.28711 23 1PY -0.03383 -0.00336 0.00950 0.04803 0.03651 24 1PZ -0.23990 -0.11575 0.16473 0.09641 0.26213 25 7 H 1S 0.01004 0.00810 0.00531 0.03238 0.01934 26 8 H 1S -0.01316 -0.04758 -0.03208 -0.01846 -0.00633 27 9 H 1S -0.03307 -0.00617 -0.01175 0.02067 -0.01247 28 10 H 1S 0.03074 0.01869 0.00493 -0.03292 0.01410 29 11 O 1S 0.01298 -0.05355 0.00989 -0.06416 -0.07076 30 1PX -0.18049 0.18602 -0.04159 0.02257 0.10812 31 1PY -0.02099 0.02015 -0.44175 -0.07645 0.03104 32 1PZ -0.21405 -0.27386 0.02015 -0.05898 -0.16519 33 12 O 1S 0.02411 0.00189 0.02341 0.00366 0.00989 34 1PX 0.15879 -0.03180 0.41062 0.03018 -0.03783 35 1PY -0.23935 0.10412 -0.19572 -0.00209 0.06865 36 1PZ -0.11797 0.24498 0.10660 0.28587 -0.02927 37 13 S 1S 0.09160 0.02315 0.45262 0.16280 -0.06649 38 1PX -0.06940 0.03844 -0.16473 0.00606 0.00286 39 1PY 0.06647 -0.02241 0.25298 0.04406 -0.15601 40 1PZ -0.03858 -0.11477 -0.01609 -0.21843 0.01976 41 1D 0 0.04439 0.04609 0.10753 0.04859 0.00934 42 1D+1 -0.04261 0.05037 -0.13093 0.03343 0.00946 43 1D-1 -0.01983 0.04051 -0.08892 -0.01630 0.05598 44 1D+2 0.02742 -0.04764 -0.10957 -0.05417 0.01739 45 1D-2 -0.08849 -0.00017 -0.20627 -0.04707 0.01081 46 14 C 1S -0.00114 0.00306 0.00011 0.00835 0.01464 47 1PX -0.18998 0.16185 0.05456 -0.13006 -0.17682 48 1PY -0.06726 0.08590 0.01606 -0.06046 -0.08563 49 1PZ 0.36776 -0.31572 -0.10701 0.27315 0.38522 50 15 H 1S 0.01182 0.01776 -0.00634 0.00032 -0.00508 51 16 H 1S -0.01325 -0.01356 0.00614 -0.00081 -0.00038 52 17 C 1S 0.00979 -0.00374 0.00223 -0.00387 0.01030 53 1PX -0.08807 -0.23709 -0.07735 0.18764 -0.18759 54 1PY -0.05145 -0.07340 -0.03037 0.05882 -0.06929 55 1PZ 0.14012 0.33392 0.15349 -0.32726 0.31615 56 18 H 1S -0.01429 -0.02063 0.00723 -0.01020 0.00153 57 19 H 1S 0.00537 0.02335 -0.01419 0.00996 -0.00754 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01498 0.02436 0.04755 0.07910 1 1 C 1S -0.01068 -0.01254 -0.02668 0.02756 -0.00699 2 1PX 0.21646 0.24568 0.04656 -0.25826 0.21639 3 1PY 0.00684 0.01761 -0.00767 -0.01301 -0.00923 4 1PZ -0.18430 -0.18308 -0.00174 0.17670 -0.22426 5 2 C 1S 0.00150 -0.01553 0.03786 0.03065 -0.03306 6 1PX -0.01197 -0.15001 0.23545 0.20195 -0.24016 7 1PY -0.01285 -0.08339 0.09675 0.10260 -0.11871 8 1PZ 0.02178 0.13746 -0.17683 -0.19133 0.18591 9 3 C 1S 0.02056 0.02166 0.00005 -0.00109 0.01140 10 1PX -0.01062 0.02408 -0.19758 0.12826 0.17401 11 1PY -0.03737 -0.03794 -0.08846 0.06884 0.03164 12 1PZ 0.05956 -0.00700 0.38396 -0.24274 -0.34156 13 4 C 1S -0.03111 -0.00798 -0.03106 -0.01465 -0.00524 14 1PX -0.08208 0.10610 -0.14696 -0.22307 -0.22256 15 1PY -0.00678 0.02816 -0.03003 -0.04765 -0.08126 16 1PZ 0.03867 -0.22928 0.19353 0.38033 0.26098 17 5 C 1S -0.03991 -0.01200 0.06721 -0.00414 0.06527 18 1PX -0.09438 -0.00936 0.26549 -0.02982 0.13534 19 1PY 0.02173 -0.00102 -0.04504 -0.00901 -0.03438 20 1PZ 0.10949 0.01632 -0.34924 0.04950 -0.23768 21 6 C 1S -0.01541 0.03153 -0.00717 -0.03119 0.01441 22 1PX -0.19739 -0.14864 -0.27194 0.19204 -0.23000 23 1PY -0.01760 0.01730 0.01573 -0.02377 -0.03699 24 1PZ 0.19302 0.10567 0.25246 -0.14333 0.18401 25 7 H 1S -0.00044 -0.00202 0.02567 -0.00095 -0.01381 26 8 H 1S 0.00150 0.00232 0.01606 0.01216 -0.03457 27 9 H 1S -0.01232 -0.00696 -0.00675 -0.01114 0.00688 28 10 H 1S -0.00598 -0.01621 0.01666 0.01627 0.01438 29 11 O 1S -0.00203 0.10906 -0.01235 0.01829 0.08649 30 1PX 0.07007 0.27416 0.08404 0.26093 -0.07291 31 1PY 0.03062 0.04520 0.05273 0.04348 0.12715 32 1PZ -0.33400 0.16348 0.01804 -0.03806 0.10241 33 12 O 1S -0.00554 0.09099 0.02840 0.06669 -0.09145 34 1PX 0.13167 -0.20706 -0.09420 -0.11520 0.14182 35 1PY 0.05245 -0.29628 -0.05155 -0.15226 -0.03520 36 1PZ -0.33708 -0.06305 0.04231 -0.10603 0.09583 37 13 S 1S 0.03831 -0.14870 -0.08493 -0.08788 0.00622 38 1PX -0.20573 -0.28612 -0.01802 -0.25752 0.35744 39 1PY -0.08412 0.53705 0.06195 0.28520 0.10924 40 1PZ 0.68936 -0.07572 -0.17248 0.07533 -0.01422 41 1D 0 -0.02051 -0.13319 -0.01104 -0.08231 0.03249 42 1D+1 -0.04793 0.08822 0.03376 0.07175 -0.06656 43 1D-1 0.05799 0.01634 0.03350 0.04774 0.00220 44 1D+2 0.01853 0.03476 0.01906 0.01821 -0.12416 45 1D-2 -0.01573 0.02774 0.02322 0.02572 0.04210 46 14 C 1S -0.00767 -0.01084 0.00802 0.00773 -0.01954 47 1PX 0.03073 -0.01815 0.19700 -0.09489 -0.13231 48 1PY 0.01789 -0.00311 0.08253 -0.04381 -0.05217 49 1PZ -0.08610 0.00452 -0.36333 0.20243 0.19944 50 15 H 1S 0.00613 0.01148 -0.00507 -0.00631 0.01254 51 16 H 1S -0.00165 -0.00632 0.00276 0.00364 -0.00913 52 17 C 1S 0.00318 -0.00165 0.02034 0.00042 0.00945 53 1PX 0.05768 -0.13722 0.13995 0.18058 0.12120 54 1PY 0.01171 -0.04103 0.01464 0.05434 0.02349 55 1PZ -0.08577 0.22053 -0.19806 -0.29081 -0.18839 56 18 H 1S 0.00234 0.00554 -0.00051 -0.00634 0.01105 57 19 H 1S -0.00844 -0.00365 -0.00963 0.00163 -0.01425 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14825 0.16324 1 1 C 1S 0.01542 -0.00607 0.00294 0.04217 0.12099 2 1PX -0.10831 0.02457 0.11133 0.11307 0.21524 3 1PY 0.01319 0.07635 0.06883 0.15286 0.37861 4 1PZ 0.10437 -0.03874 0.07382 0.08040 0.31445 5 2 C 1S 0.03032 0.24023 -0.03819 0.25455 -0.01390 6 1PX 0.18806 -0.28911 0.03828 -0.16092 0.18266 7 1PY 0.08799 0.37290 -0.03664 0.24561 -0.05076 8 1PZ -0.14820 -0.06442 0.15554 0.00765 0.24200 9 3 C 1S 0.01256 -0.10046 0.24996 -0.39806 -0.00114 10 1PX -0.05141 -0.24341 0.25785 -0.22759 0.08336 11 1PY 0.01130 0.50766 0.35485 0.04046 -0.17093 12 1PZ 0.15091 -0.02200 0.15500 -0.13785 -0.03507 13 4 C 1S 0.01059 -0.19844 -0.11520 0.40097 0.01030 14 1PX 0.14029 -0.16676 0.37426 0.20517 -0.17681 15 1PY 0.05796 0.25051 0.35526 -0.23377 -0.05007 16 1PZ -0.10488 -0.06592 0.33847 0.10590 -0.07545 17 5 C 1S -0.03533 0.10202 -0.10543 -0.14576 -0.01384 18 1PX -0.04026 -0.22516 0.27516 0.34643 -0.12166 19 1PY 0.01567 0.10625 0.03969 -0.07882 0.26632 20 1PZ 0.08914 -0.17211 0.12325 0.21284 -0.14840 21 6 C 1S -0.00517 0.00603 -0.00643 -0.11462 -0.10067 22 1PX 0.08635 -0.03340 0.01532 0.08622 0.10309 23 1PY 0.03283 0.13885 0.07447 0.05456 0.56057 24 1PZ -0.06799 -0.04662 0.10130 0.17996 0.07229 25 7 H 1S 0.01103 0.14702 -0.01789 0.05724 0.05662 26 8 H 1S 0.04579 0.03756 0.13328 -0.03636 0.15872 27 9 H 1S -0.03123 -0.05720 -0.15501 -0.02116 -0.16140 28 10 H 1S -0.01063 0.08192 -0.11597 -0.13934 -0.04163 29 11 O 1S 0.13655 0.00069 -0.00375 -0.00041 0.00041 30 1PX 0.09617 0.01384 -0.01709 0.01300 -0.01232 31 1PY 0.33286 -0.00199 -0.02359 -0.00255 -0.00246 32 1PZ -0.00753 -0.00467 0.00685 -0.01130 -0.00049 33 12 O 1S -0.15055 0.00210 0.00778 0.00154 -0.00062 34 1PX 0.26867 -0.00668 -0.01170 0.00043 0.00113 35 1PY -0.14306 -0.00074 0.01014 -0.00202 0.00551 36 1PZ 0.04034 0.00091 -0.00412 -0.00921 0.00046 37 13 S 1S -0.01184 -0.00517 0.00398 -0.00051 0.00245 38 1PX 0.50207 -0.00165 -0.02905 -0.01114 0.00183 39 1PY 0.36936 0.00294 -0.02397 0.00342 -0.01077 40 1PZ 0.25188 -0.00467 -0.01048 0.01191 0.00164 41 1D 0 -0.01978 -0.00129 0.00564 -0.00082 0.00151 42 1D+1 -0.05452 -0.00223 0.00281 0.00685 -0.00333 43 1D-1 0.08709 0.00479 -0.01027 0.00519 -0.00018 44 1D+2 -0.26592 -0.00299 0.01717 -0.00191 0.00411 45 1D-2 0.12405 -0.00397 -0.01310 -0.00206 -0.00712 46 14 C 1S 0.01404 -0.03809 0.02440 0.09153 0.01675 47 1PX 0.05676 -0.09049 0.08113 0.04537 0.02887 48 1PY 0.02198 0.08559 0.05542 0.00486 -0.04474 49 1PZ -0.06349 -0.02412 0.08032 0.03677 0.02201 50 15 H 1S -0.00782 -0.17102 -0.02050 -0.06582 0.06328 51 16 H 1S 0.01133 0.12563 0.13601 -0.05529 -0.05357 52 17 C 1S -0.00535 -0.05080 0.02318 -0.05985 -0.02488 53 1PX -0.05222 -0.07511 0.08247 0.00251 -0.03975 54 1PY -0.00585 0.10595 0.04129 0.02380 0.02498 55 1PZ 0.08584 -0.02474 0.03974 -0.00529 -0.03965 56 18 H 1S -0.01444 -0.02326 -0.17778 0.04581 0.04590 57 19 H 1S 0.01588 -0.06713 0.13951 0.07411 -0.05840 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20272 0.20750 1 1 C 1S 0.16794 -0.34210 -0.11149 0.14795 -0.19030 2 1PX -0.24140 0.08221 -0.03103 -0.01044 0.01162 3 1PY 0.06160 -0.25678 0.03955 -0.00035 -0.08229 4 1PZ -0.32366 0.14023 -0.06382 -0.03876 0.01528 5 2 C 1S -0.27544 0.32598 -0.09251 -0.09622 -0.15389 6 1PX -0.18483 0.12394 -0.04567 -0.04604 0.13991 7 1PY -0.02449 -0.11753 0.14232 -0.00042 0.31308 8 1PZ -0.28998 0.11882 0.06575 -0.06658 0.29503 9 3 C 1S 0.05601 -0.12239 -0.36934 -0.09404 0.10696 10 1PX -0.05775 0.10850 0.33255 0.16228 -0.15446 11 1PY -0.07235 0.00756 0.05035 -0.03395 -0.01723 12 1PZ -0.02071 0.04266 0.16911 0.09430 -0.10987 13 4 C 1S 0.21097 0.15448 -0.09619 0.32464 0.09797 14 1PX 0.08458 -0.09497 0.01781 -0.23649 -0.02069 15 1PY 0.02163 0.11190 -0.12286 0.38852 0.09674 16 1PZ 0.09359 -0.00576 -0.00467 -0.08870 0.01182 17 5 C 1S -0.33716 -0.19567 -0.15790 0.17378 -0.19814 18 1PX 0.10388 -0.04561 -0.07180 0.07027 -0.06024 19 1PY 0.34925 0.22102 -0.05242 -0.13475 -0.18343 20 1PZ -0.05496 -0.11417 -0.06517 0.08723 -0.07710 21 6 C 1S 0.22644 0.46711 -0.07031 -0.19874 0.11396 22 1PX -0.16943 -0.06814 -0.16035 0.01164 -0.00631 23 1PY 0.29142 0.00728 0.02806 -0.10578 -0.05478 24 1PZ -0.18792 -0.11102 -0.18421 0.04939 -0.00175 25 7 H 1S 0.15353 -0.00724 0.16925 -0.11212 0.07187 26 8 H 1S 0.00691 -0.27684 0.20096 0.03113 0.49553 27 9 H 1S -0.05951 0.03653 0.22244 -0.07556 0.34518 28 10 H 1S 0.08479 -0.25386 0.28186 0.10635 -0.08276 29 11 O 1S -0.00368 -0.00051 -0.00073 -0.00030 -0.00119 30 1PX -0.00551 0.00489 0.00499 -0.00202 -0.00239 31 1PY -0.00968 0.00414 -0.00518 -0.00013 -0.00076 32 1PZ 0.00966 -0.01268 -0.00545 0.00750 -0.00537 33 12 O 1S 0.00241 -0.00075 -0.00005 0.00120 -0.00035 34 1PX 0.00054 0.00422 -0.00070 -0.00381 0.00048 35 1PY 0.00195 -0.00105 0.00014 0.00038 0.00096 36 1PZ -0.00643 -0.00317 -0.00188 0.00183 -0.00069 37 13 S 1S 0.00556 0.00277 -0.00339 -0.00075 -0.00122 38 1PX -0.01796 -0.00272 0.00039 -0.00013 0.00077 39 1PY -0.00687 0.00005 0.00323 -0.00145 -0.00017 40 1PZ 0.00909 0.01258 0.00228 -0.00987 0.00144 41 1D 0 -0.01040 -0.00432 -0.00156 0.00750 0.00340 42 1D+1 0.00887 0.01053 -0.00620 -0.00206 -0.00422 43 1D-1 -0.00541 0.01105 -0.00856 -0.00323 -0.01120 44 1D+2 -0.00002 -0.00613 0.00041 0.00178 0.00319 45 1D-2 -0.00490 -0.00107 -0.00410 0.00241 -0.00279 46 14 C 1S -0.06162 0.10408 0.21603 0.05870 -0.04552 47 1PX -0.05754 0.13011 0.43286 0.19454 -0.16025 48 1PY -0.05560 0.01203 0.05886 -0.10212 -0.19854 49 1PZ -0.05129 0.07323 0.24125 0.07042 -0.11713 50 15 H 1S 0.05686 0.00145 0.08543 0.17592 0.07050 51 16 H 1S -0.05438 0.00774 0.09511 -0.05797 -0.22992 52 17 C 1S -0.09588 -0.11790 0.04756 -0.19423 -0.06974 53 1PX 0.00056 -0.08450 0.05312 -0.25053 0.02427 54 1PY 0.11727 0.17396 -0.14494 0.46728 0.14635 55 1PZ 0.00576 -0.03492 0.00575 -0.07214 0.03871 56 18 H 1S -0.04252 -0.01893 0.06313 -0.12006 -0.10540 57 19 H 1S 0.09158 -0.01187 0.01022 -0.14458 0.08664 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S 0.08149 0.05189 0.13834 -0.04639 -0.05397 2 1PX -0.09540 -0.10259 -0.02193 0.06375 0.02290 3 1PY -0.06610 -0.01403 0.14531 -0.22761 0.08431 4 1PZ -0.13657 -0.14174 -0.01490 0.06263 0.04498 5 2 C 1S -0.25695 -0.06198 0.01159 -0.02865 0.09115 6 1PX -0.01218 -0.11447 -0.05017 0.07356 0.02538 7 1PY 0.13373 0.11622 -0.11239 0.18787 -0.07704 8 1PZ 0.00986 -0.09065 -0.12462 0.14974 0.00323 9 3 C 1S -0.04089 -0.11540 0.00371 -0.02940 0.15427 10 1PX 0.08780 0.04282 -0.02668 -0.14153 -0.09097 11 1PY -0.13219 0.15257 -0.04870 -0.09695 0.09986 12 1PZ 0.02031 0.06840 -0.01328 -0.10231 -0.02902 13 4 C 1S 0.06399 -0.17786 0.00915 0.08710 0.03149 14 1PX -0.01092 -0.03971 -0.09138 -0.06784 0.13635 15 1PY 0.01227 -0.07196 0.03382 -0.06067 0.18633 16 1PZ 0.00409 -0.04015 -0.05170 -0.05285 0.11842 17 5 C 1S 0.00291 0.18731 -0.13631 0.14440 -0.15519 18 1PX -0.00169 -0.05766 -0.15688 0.09252 0.03437 19 1PY 0.01858 0.10407 -0.26257 0.20700 -0.13037 20 1PZ -0.01268 -0.01608 -0.13612 0.08562 -0.00043 21 6 C 1S 0.20699 0.20411 -0.00301 0.02036 -0.07079 22 1PX 0.16389 0.20977 0.17343 -0.12936 -0.04090 23 1PY -0.03253 -0.06878 0.12307 -0.09536 0.03814 24 1PZ 0.18562 0.22341 0.18959 -0.14084 -0.03696 25 7 H 1S -0.04160 0.03473 0.02638 -0.18760 0.08487 26 8 H 1S 0.27310 0.06406 -0.15852 0.20806 -0.10961 27 9 H 1S -0.00863 -0.19409 0.38915 -0.31430 0.17741 28 10 H 1S -0.35707 -0.39833 -0.21264 0.14568 0.08605 29 11 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 30 1PX -0.00400 0.00219 0.00238 -0.00059 0.00038 31 1PY -0.00401 -0.00161 0.00142 0.00027 0.00127 32 1PZ 0.00833 0.00617 -0.00034 0.00060 -0.00473 33 12 O 1S 0.00059 0.00092 -0.00102 0.00092 -0.00047 34 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 35 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 36 1PZ 0.00332 0.00537 -0.00043 0.00099 -0.00384 37 13 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 38 1PX -0.00026 0.00254 0.00199 -0.00053 -0.00239 39 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 40 1PZ -0.00459 -0.00735 0.00353 -0.00395 0.00585 41 1D 0 -0.00175 -0.00152 -0.00610 0.00529 -0.00057 42 1D+1 -0.00304 -0.00445 -0.00386 0.00267 0.00486 43 1D-1 -0.00505 0.00530 -0.00065 0.00305 -0.00162 44 1D+2 0.00201 -0.00061 -0.00083 -0.00035 -0.00084 45 1D-2 -0.00492 -0.00528 0.00503 -0.00429 0.00360 46 14 C 1S 0.04392 -0.03496 -0.27765 -0.35883 -0.26441 47 1PX -0.01318 0.23397 0.12481 0.09755 0.03710 48 1PY 0.36422 -0.36787 0.16093 0.12269 -0.14588 49 1PZ 0.07473 0.03380 0.09785 0.08140 -0.01271 50 15 H 1S -0.27786 0.42200 0.14414 0.20455 0.30194 51 16 H 1S 0.28213 -0.20581 0.38915 0.38623 0.07568 52 17 C 1S 0.01726 0.00293 -0.10034 -0.20404 -0.20821 53 1PX -0.25685 0.08669 0.18852 0.12426 -0.29579 54 1PY -0.07652 -0.14605 0.12829 -0.02583 -0.25761 55 1PZ -0.17756 0.02774 0.13985 0.07032 -0.23509 56 18 H 1S 0.21249 0.08396 -0.15668 0.10983 0.51875 57 19 H 1S -0.29940 0.05895 0.26785 0.25439 -0.20031 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26997 0.28010 0.28578 1 1 C 1S -0.42299 0.02794 0.00092 -0.00132 0.00532 2 1PX -0.16018 0.04275 0.00394 0.00037 -0.00124 3 1PY 0.34500 -0.08105 -0.00084 0.00176 -0.00318 4 1PZ -0.13274 0.04512 -0.00209 -0.00201 0.00029 5 2 C 1S -0.00070 0.04593 -0.00886 -0.00444 0.00508 6 1PX 0.10030 -0.00693 -0.01682 -0.00563 0.00414 7 1PY -0.09141 0.05925 0.00305 -0.00412 0.00088 8 1PZ 0.08453 0.01657 0.01692 0.00583 -0.01471 9 3 C 1S 0.05603 -0.01203 -0.00166 0.00234 -0.00069 10 1PX -0.02171 -0.12884 0.00354 -0.00054 -0.00042 11 1PY -0.10264 0.02361 0.00278 -0.00124 0.00042 12 1PZ -0.04512 -0.06616 -0.00236 -0.00117 -0.00026 13 4 C 1S 0.05477 -0.02630 -0.00182 0.00406 0.00090 14 1PX -0.03720 0.13241 -0.00054 0.00023 0.00720 15 1PY -0.00473 -0.18000 0.00078 0.00238 -0.00230 16 1PZ -0.03263 0.05184 -0.00054 0.00526 -0.00381 17 5 C 1S 0.16767 -0.09327 0.00056 -0.01603 -0.02205 18 1PX 0.07164 0.02394 0.00105 -0.01321 -0.02568 19 1PY 0.02258 0.04781 0.00435 -0.00153 0.01266 20 1PZ 0.10131 0.00159 -0.00488 0.03220 0.02588 21 6 C 1S -0.02497 0.03214 0.00149 0.00117 0.00572 22 1PX 0.02908 -0.04110 -0.00258 0.00650 0.00021 23 1PY -0.20446 0.04918 0.00205 -0.00056 0.00604 24 1PZ 0.02821 -0.04995 0.00219 -0.01370 -0.00003 25 7 H 1S 0.65578 -0.10204 -0.00196 0.00234 -0.00439 26 8 H 1S -0.01860 0.00689 0.00199 0.00115 -0.00125 27 9 H 1S -0.17390 0.03746 -0.00149 0.00309 0.00307 28 10 H 1S -0.02315 0.02821 -0.00086 0.00318 -0.00349 29 11 O 1S -0.00072 -0.00030 -0.05962 0.00354 0.04824 30 1PX -0.00290 0.00217 -0.01566 -0.01401 0.08560 31 1PY 0.00331 -0.00130 -0.22213 0.00541 0.09587 32 1PZ -0.00259 -0.00301 -0.03805 0.05012 0.07636 33 12 O 1S -0.00005 -0.00051 -0.06138 0.00276 0.04171 34 1PX -0.00060 0.00241 0.18723 -0.03507 -0.09589 35 1PY 0.00058 -0.00094 -0.12314 -0.00273 -0.02283 36 1PZ 0.00224 -0.00198 0.06374 0.08931 -0.07443 37 13 S 1S -0.00022 0.00132 0.11261 -0.00140 -0.06866 38 1PX 0.00311 -0.00198 0.00966 0.00763 -0.03176 39 1PY 0.00033 0.00182 -0.01044 0.01081 0.06840 40 1PZ -0.00601 0.00507 -0.01027 -0.04058 0.01514 41 1D 0 0.01176 -0.00559 -0.03845 -0.14902 0.93181 42 1D+1 0.00079 0.00461 0.13896 -0.55103 -0.21472 43 1D-1 -0.00126 0.00181 0.20915 0.74333 -0.00180 44 1D+2 0.00373 -0.00197 0.37222 0.24743 0.15416 45 1D-2 0.00501 0.00056 0.81884 -0.21138 0.08412 46 14 C 1S -0.11592 -0.25930 0.00165 -0.00129 -0.00040 47 1PX -0.00819 0.09645 0.00052 -0.00141 0.00057 48 1PY 0.06714 -0.05420 -0.00045 0.00036 0.00004 49 1PZ 0.01435 0.03808 0.00196 -0.00089 0.00042 50 15 H 1S 0.03684 0.29121 -0.00035 -0.00002 0.00055 51 16 H 1S 0.12955 0.15891 -0.00070 0.00026 0.00058 52 17 C 1S 0.05200 0.51539 -0.00095 -0.00107 0.00176 53 1PX -0.01437 -0.13028 0.00054 -0.00087 -0.00116 54 1PY 0.09816 0.13255 -0.00121 0.00235 -0.00151 55 1PZ 0.01162 -0.05294 0.00053 -0.00295 0.00080 56 18 H 1S -0.10166 -0.37943 0.00119 -0.00016 -0.00033 57 19 H 1S -0.05170 -0.48782 0.00116 -0.00103 -0.00114 56 57 V V Eigenvalues -- 0.29139 0.32246 1 1 C 1S 0.00064 0.00158 2 1PX 0.00180 -0.00330 3 1PY 0.00288 -0.00059 4 1PZ -0.00385 0.00139 5 2 C 1S -0.01679 0.01311 6 1PX -0.02381 0.01743 7 1PY -0.00780 0.00865 8 1PZ 0.02159 -0.02347 9 3 C 1S 0.00011 0.00062 10 1PX 0.00329 0.00184 11 1PY -0.00004 0.00045 12 1PZ -0.00060 -0.00205 13 4 C 1S -0.00283 0.00072 14 1PX 0.00047 -0.00226 15 1PY -0.00073 -0.00005 16 1PZ -0.00386 0.00094 17 5 C 1S 0.00540 0.00155 18 1PX -0.00173 0.00081 19 1PY -0.01425 -0.00019 20 1PZ -0.01382 -0.00142 21 6 C 1S -0.00352 0.00032 22 1PX 0.00103 -0.00046 23 1PY -0.00162 -0.00050 24 1PZ -0.00069 -0.00126 25 7 H 1S 0.00114 -0.00018 26 8 H 1S 0.00503 0.00028 27 9 H 1S 0.00631 -0.00086 28 10 H 1S 0.00233 -0.00003 29 11 O 1S -0.01557 0.07620 30 1PX -0.06429 0.15203 31 1PY -0.06089 0.11258 32 1PZ 0.11188 0.05324 33 12 O 1S -0.02155 -0.10666 34 1PX 0.09259 0.21973 35 1PY 0.01573 0.08772 36 1PZ -0.10896 0.07938 37 13 S 1S 0.03022 0.01905 38 1PX 0.01961 0.18589 39 1PY -0.01603 0.09807 40 1PZ 0.00144 0.06663 41 1D 0 0.22071 -0.04783 42 1D+1 0.71731 0.21437 43 1D-1 0.56737 -0.21138 44 1D+2 -0.13740 0.78396 45 1D-2 -0.22515 -0.35253 46 14 C 1S 0.00128 -0.00007 47 1PX 0.00017 0.00032 48 1PY 0.00052 -0.00023 49 1PZ 0.00006 0.00095 50 15 H 1S -0.00082 0.00039 51 16 H 1S -0.00064 0.00045 52 17 C 1S 0.00092 -0.00032 53 1PX 0.00037 0.00020 54 1PY -0.00132 0.00057 55 1PZ 0.00206 -0.00028 56 18 H 1S -0.00027 -0.00008 57 19 H 1S 0.00053 0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.01530 1.12408 3 1PY -0.06546 -0.02237 1.06631 4 1PZ 0.03470 -0.07025 -0.03617 1.05873 5 2 C 1S 0.29648 -0.26162 0.02740 -0.43085 1.12800 6 1PX 0.27200 0.22200 0.05047 -0.62366 -0.03859 7 1PY -0.00980 0.14765 0.12794 -0.08751 -0.05938 8 1PZ 0.41038 -0.64956 -0.02716 -0.16081 -0.02311 9 3 C 1S -0.00472 0.02099 -0.01056 0.01364 0.26398 10 1PX -0.00582 0.01838 -0.00628 0.02076 0.28221 11 1PY 0.00794 -0.02007 0.01547 -0.02228 -0.36380 12 1PZ -0.00015 -0.01691 0.01080 0.00769 0.06412 13 4 C 1S -0.02010 0.00982 -0.01548 -0.00632 -0.01034 14 1PX -0.00975 0.00261 -0.01625 -0.02017 0.00701 15 1PY 0.01067 0.00178 0.00424 -0.01012 0.01384 16 1PZ -0.00793 0.05183 -0.00285 -0.04069 0.00604 17 5 C 1S 0.00012 -0.00266 -0.01287 0.00420 -0.02702 18 1PX 0.00352 -0.04979 -0.00663 0.04054 -0.01249 19 1PY 0.01405 0.01831 0.03190 0.00960 0.01800 20 1PZ 0.00210 0.06473 -0.01958 -0.03760 0.02822 21 6 C 1S 0.28347 0.13191 0.42377 0.20353 0.00338 22 1PX -0.18200 0.30368 -0.21538 -0.33537 0.01657 23 1PY -0.41752 -0.19421 -0.45958 -0.27237 -0.00149 24 1PZ -0.17285 -0.32055 -0.23577 0.17602 -0.00724 25 7 H 1S 0.57364 0.29147 -0.68488 0.26850 -0.01711 26 8 H 1S -0.02061 0.01550 -0.00107 0.02347 0.57204 27 9 H 1S 0.04519 0.02074 0.05783 0.02265 0.01125 28 10 H 1S -0.01909 -0.00394 -0.02089 -0.01341 0.04080 29 11 O 1S -0.00108 -0.06638 -0.00884 0.04817 -0.00137 30 1PX -0.00410 0.04139 0.00811 -0.02905 -0.06472 31 1PY 0.00116 0.01049 0.00174 -0.00873 -0.04085 32 1PZ -0.01605 -0.02939 -0.00793 0.03294 0.05665 33 12 O 1S 0.00147 -0.00176 0.00062 -0.00175 0.00078 34 1PX -0.00369 -0.01762 -0.00310 0.02357 0.00194 35 1PY 0.00035 0.04770 0.00678 -0.03267 0.00665 36 1PZ 0.00109 0.08178 0.00627 -0.07008 0.01123 37 13 S 1S -0.00191 -0.00183 -0.00104 0.00453 0.02113 38 1PX -0.00227 0.05598 0.00362 -0.03880 -0.00464 39 1PY -0.00176 -0.08225 -0.01515 0.05997 -0.02250 40 1PZ -0.00586 -0.14346 -0.01022 0.13219 -0.03016 41 1D 0 0.00237 0.01491 0.00250 -0.01424 0.00235 42 1D+1 0.00378 0.02729 0.00315 -0.02761 0.00196 43 1D-1 0.00163 0.00874 0.00159 -0.01158 -0.00326 44 1D+2 0.00208 -0.01683 -0.00231 0.00854 -0.00251 45 1D-2 -0.00057 0.01225 0.00192 -0.00907 -0.00026 46 14 C 1S 0.01939 -0.00405 0.00370 -0.03515 -0.01924 47 1PX 0.03458 -0.06702 -0.00228 -0.01394 -0.01871 48 1PY 0.00336 -0.03136 -0.00146 0.01612 0.02633 49 1PZ -0.01686 0.12533 0.01052 -0.06972 -0.01033 50 15 H 1S -0.00690 0.00271 -0.00345 0.01462 0.05654 51 16 H 1S 0.00448 -0.00273 0.00260 -0.00590 -0.02019 52 17 C 1S 0.00293 -0.00233 0.00010 0.00080 0.01897 53 1PX 0.00379 0.01134 0.00112 -0.00815 0.01277 54 1PY -0.00549 0.00582 -0.00277 -0.00479 -0.02485 55 1PZ -0.00141 -0.02632 -0.00071 0.01996 -0.00206 56 18 H 1S -0.00092 -0.00447 -0.00025 0.00488 -0.00763 57 19 H 1S -0.00190 0.00606 -0.00188 -0.00541 0.00486 6 7 8 9 10 6 1PX 0.85590 7 1PY -0.02061 0.99624 8 1PZ 0.10046 0.08173 0.89701 9 3 C 1S -0.25818 0.39144 -0.07925 1.10002 10 1PX -0.10780 0.39176 -0.13685 0.01741 0.96569 11 1PY 0.36379 -0.38552 0.07455 0.00375 0.00335 12 1PZ -0.14472 0.05853 0.15148 0.01124 -0.00331 13 4 C 1S 0.01738 -0.02050 -0.00529 0.27422 0.15389 14 1PX 0.00663 0.02383 -0.00168 -0.16497 0.03953 15 1PY -0.02878 0.02055 0.00308 -0.40799 -0.19757 16 1PZ -0.00362 0.01600 0.00110 -0.17144 -0.14820 17 5 C 1S -0.03161 -0.02424 0.01439 -0.01292 -0.00571 18 1PX -0.15342 -0.04714 0.10416 0.02133 0.01049 19 1PY 0.03500 0.00822 -0.00942 0.00743 -0.00790 20 1PZ 0.16988 0.08151 -0.14690 0.02253 0.00892 21 6 C 1S 0.00467 -0.00377 -0.00883 -0.02208 -0.01458 22 1PX 0.04437 0.01271 -0.01822 0.01962 0.00131 23 1PY 0.00367 0.00447 0.02015 0.00451 0.01266 24 1PZ -0.05017 -0.03629 0.04601 0.00119 0.01044 25 7 H 1S -0.00824 -0.01197 -0.00288 0.04526 0.04518 26 8 H 1S -0.16130 -0.65889 -0.41736 -0.02186 -0.02403 27 9 H 1S 0.01259 0.00846 -0.00668 0.04077 0.01946 28 10 H 1S 0.01987 -0.00600 0.06063 0.00439 0.00302 29 11 O 1S 0.06186 0.03364 -0.04866 -0.00968 -0.01320 30 1PX -0.19650 -0.10840 0.18835 0.01328 -0.01445 31 1PY -0.13304 -0.04377 0.11007 -0.00869 0.00568 32 1PZ 0.21528 0.10353 -0.15418 -0.01205 -0.00988 33 12 O 1S -0.00404 -0.00292 0.00438 0.00036 0.00239 34 1PX 0.02257 0.01155 -0.02054 -0.00372 -0.00642 35 1PY -0.02009 -0.00984 0.01086 0.00810 0.00974 36 1PZ 0.03909 0.01663 -0.03043 0.00903 0.01381 37 13 S 1S 0.08522 0.03860 -0.07202 -0.00070 0.00401 38 1PX -0.01100 -0.00061 0.00517 0.00689 0.00036 39 1PY 0.03278 0.01487 -0.01047 -0.01495 -0.02697 40 1PZ -0.07265 -0.02840 0.05659 -0.01866 -0.03155 41 1D 0 0.00700 0.00542 -0.00575 0.00261 0.00275 42 1D+1 -0.00955 -0.00836 0.00857 0.00210 0.00482 43 1D-1 -0.04415 -0.02223 0.03332 0.00312 0.00537 44 1D+2 -0.00161 -0.00331 0.00302 -0.00570 -0.00192 45 1D-2 -0.02257 -0.01332 0.01615 -0.00138 0.00066 46 14 C 1S 0.00524 -0.00334 0.01300 0.33159 -0.43326 47 1PX 0.01971 -0.02011 -0.00130 0.45579 -0.26332 48 1PY 0.00875 0.01607 -0.01045 0.05572 0.00323 49 1PZ -0.03291 -0.03534 0.02589 0.24874 -0.61901 50 15 H 1S -0.04037 0.06024 -0.02048 -0.00681 0.00588 51 16 H 1S 0.01085 -0.02120 0.00432 -0.00876 0.01473 52 17 C 1S -0.02368 0.02527 0.00053 -0.01253 -0.00263 53 1PX 0.01540 0.02308 -0.01828 0.00786 0.00584 54 1PY 0.04065 -0.02744 -0.00536 0.02847 0.02023 55 1PZ -0.05313 -0.01185 0.03209 0.00629 0.00066 56 18 H 1S 0.00691 -0.01155 0.00078 0.05386 0.02313 57 19 H 1S 0.00011 0.00750 -0.00284 -0.01736 -0.00766 11 12 13 14 15 11 1PY 0.96930 12 1PZ -0.00394 0.97305 13 4 C 1S 0.40854 0.17187 1.08530 14 1PX -0.22188 -0.16044 -0.00221 0.93229 15 1PY -0.47122 -0.25243 -0.00929 -0.00450 0.94338 16 1PZ -0.26592 0.10186 -0.00435 -0.00799 -0.00211 17 5 C 1S -0.01663 -0.00551 0.26720 0.40133 -0.02933 18 1PX 0.03673 0.01130 -0.39843 -0.40392 0.04175 19 1PY 0.01326 -0.00350 0.01435 0.03101 0.08678 20 1PZ 0.02232 0.00541 -0.26264 -0.41717 0.02298 21 6 C 1S 0.00335 -0.00973 -0.00171 -0.00421 0.00062 22 1PX -0.03429 0.03096 -0.00115 -0.00355 0.02040 23 1PY -0.01762 -0.00903 -0.00645 -0.01528 0.00118 24 1PZ 0.02622 -0.02071 0.02172 0.03444 -0.00415 25 7 H 1S -0.05097 0.00354 0.00539 0.00404 -0.00335 26 8 H 1S 0.02701 -0.01490 0.03911 -0.02198 -0.05029 27 9 H 1S 0.05096 0.02017 -0.01211 -0.01554 0.01202 28 10 H 1S -0.00303 0.00418 0.04557 0.06104 -0.00531 29 11 O 1S 0.00150 0.00908 -0.00315 -0.00241 0.00240 30 1PX -0.01214 0.03093 0.02067 0.02189 -0.00479 31 1PY 0.00944 -0.01561 -0.00112 0.00661 -0.00150 32 1PZ 0.00645 0.00586 -0.02079 -0.02337 0.00804 33 12 O 1S 0.00368 -0.00322 0.00733 0.01073 -0.00175 34 1PX -0.00509 0.00417 -0.01489 -0.01200 0.00489 35 1PY -0.00930 0.00007 -0.00068 -0.00438 -0.00299 36 1PZ -0.00976 -0.00510 -0.01471 -0.02736 0.00327 37 13 S 1S -0.00227 -0.00401 -0.01453 -0.01120 0.00363 38 1PX -0.01748 0.00902 -0.02222 -0.04348 0.00540 39 1PY 0.01056 0.01292 -0.00229 0.00484 0.00829 40 1PZ 0.00849 0.01668 0.01309 0.02567 -0.00459 41 1D 0 -0.00499 0.00059 -0.00590 -0.00779 0.00088 42 1D+1 0.00155 -0.00432 -0.00072 -0.00750 0.00031 43 1D-1 -0.00172 -0.00302 0.00605 0.01043 -0.00182 44 1D+2 0.00942 -0.00428 0.00941 0.01619 -0.00329 45 1D-2 0.00146 -0.00157 0.00029 -0.00224 -0.00167 46 14 C 1S -0.04448 -0.23936 -0.01139 0.00811 0.01054 47 1PX 0.00626 -0.62382 -0.01356 0.00635 0.02351 48 1PY 0.15470 -0.17273 -0.02352 0.00140 0.02386 49 1PZ -0.16044 0.57954 -0.00824 -0.00336 0.00944 50 15 H 1S 0.01518 0.00844 -0.01741 0.00925 0.02096 51 16 H 1S -0.01345 0.00279 0.05356 -0.02923 -0.06496 52 17 C 1S -0.01637 -0.00449 0.33246 -0.23164 0.43333 53 1PX -0.00423 -0.00503 0.24157 0.19376 0.36116 54 1PY 0.02942 0.01764 -0.45962 0.36250 -0.40615 55 1PZ 0.00587 0.01071 0.07237 -0.39451 -0.01417 56 18 H 1S 0.06868 0.02652 -0.00789 0.01689 0.00157 57 19 H 1S -0.02227 -0.00836 -0.00815 -0.01128 -0.01651 16 17 18 19 20 16 1PZ 0.93959 17 5 C 1S 0.23229 1.12157 18 1PX -0.41270 0.04328 1.06007 19 1PY 0.02400 0.05751 0.02661 1.07335 20 1PZ -0.00868 -0.01481 -0.05033 0.03880 1.09466 21 6 C 1S 0.00157 0.29483 0.10930 -0.42901 0.21876 22 1PX -0.01682 -0.10472 0.34571 0.13653 -0.43976 23 1PY 0.00081 0.41960 0.13110 -0.44368 0.31986 24 1PZ 0.01196 -0.25296 -0.33722 0.30517 0.28804 25 7 H 1S 0.00523 0.03928 0.00144 -0.05073 0.04203 26 8 H 1S -0.01916 0.01052 0.00283 -0.00371 -0.00688 27 9 H 1S -0.00223 0.56362 0.30475 0.68841 0.26689 28 10 H 1S 0.02660 -0.02178 -0.00246 0.02215 -0.01157 29 11 O 1S 0.00025 0.00838 0.03065 -0.00006 -0.03564 30 1PX -0.00118 0.01149 -0.01426 0.01301 0.00998 31 1PY -0.00211 -0.00625 -0.01877 0.01087 0.03680 32 1PZ 0.00289 -0.03084 -0.03291 0.00997 0.04174 33 12 O 1S -0.00475 0.00275 -0.00486 -0.00085 -0.00645 34 1PX -0.00800 0.02006 0.06038 -0.01226 -0.06101 35 1PY 0.00486 -0.00962 -0.01162 -0.00930 0.02116 36 1PZ 0.01428 -0.05719 -0.09708 0.02022 0.13787 37 13 S 1S -0.00726 0.01586 0.05823 -0.02037 -0.07933 38 1PX 0.03361 -0.06049 -0.08122 0.02659 0.16105 39 1PY -0.01320 0.02363 0.05499 0.01583 -0.08024 40 1PZ -0.01229 0.12179 0.23901 -0.05689 -0.31089 41 1D 0 0.00117 0.00666 0.01912 -0.00991 -0.00915 42 1D+1 0.00489 -0.02524 -0.04783 0.01552 0.07048 43 1D-1 -0.00230 0.01018 0.00664 0.00922 -0.00954 44 1D+2 -0.00488 0.00952 0.00302 -0.00716 -0.02342 45 1D-2 0.00445 -0.00719 -0.01652 0.00128 0.02899 46 14 C 1S 0.00544 0.01854 -0.03250 0.00019 -0.01248 47 1PX 0.00316 0.02935 -0.02426 -0.00214 -0.03858 48 1PY 0.00261 0.00903 0.00093 -0.00099 -0.01632 49 1PZ 0.01365 0.00038 -0.05012 0.00982 0.03823 50 15 H 1S 0.00931 0.00494 -0.00359 -0.00154 -0.00648 51 16 H 1S -0.02891 -0.00800 0.01146 0.00173 0.00936 52 17 C 1S -0.07304 -0.01933 0.00641 -0.01339 0.00687 53 1PX -0.39918 -0.03278 0.00168 0.00248 0.04708 54 1PY -0.01106 0.00219 -0.02061 -0.00307 -0.00966 55 1PZ 0.68156 -0.00955 0.03376 0.00078 -0.03467 56 18 H 1S 0.01345 -0.01938 0.02080 -0.00046 0.01096 57 19 H 1S -0.00694 0.05551 -0.06163 0.00975 -0.04187 21 22 23 24 25 21 6 C 1S 1.11121 22 1PX 0.03661 0.96948 23 1PY -0.00331 -0.00209 0.95410 24 1PZ 0.06541 0.09032 0.00475 0.96208 25 7 H 1S -0.01434 0.01581 0.00502 -0.00163 0.82742 26 8 H 1S 0.04498 -0.03045 -0.05434 -0.02059 -0.01192 27 9 H 1S -0.01247 -0.00920 -0.00263 0.02019 -0.00952 28 10 H 1S 0.57070 0.54109 -0.00702 0.58649 -0.01246 29 11 O 1S -0.00371 -0.00783 0.00050 0.01319 0.00462 30 1PX 0.00247 0.06888 -0.00672 -0.06666 -0.01147 31 1PY 0.00151 0.05383 -0.00165 -0.04923 -0.00715 32 1PZ -0.02321 -0.11078 -0.00083 0.11840 0.01701 33 12 O 1S -0.00094 0.00424 -0.00083 -0.00557 -0.00087 34 1PX 0.00521 -0.01668 0.00481 0.01435 0.00387 35 1PY 0.00938 0.01004 0.00268 -0.01854 -0.00024 36 1PZ -0.01447 -0.07341 -0.00130 0.07584 0.00069 37 13 S 1S -0.00141 -0.07380 0.00666 0.06503 0.00837 38 1PX -0.00239 -0.00405 0.00073 0.01084 -0.00132 39 1PY -0.01363 -0.05075 0.00080 0.06672 -0.00081 40 1PZ 0.01954 0.09572 0.00259 -0.10420 0.00291 41 1D 0 0.00556 0.00082 0.00642 -0.00866 0.00019 42 1D+1 -0.00277 -0.00364 -0.00302 0.00824 -0.00225 43 1D-1 -0.00091 0.03298 -0.00336 -0.02872 -0.00364 44 1D+2 0.00165 0.01684 0.00059 -0.01731 -0.00083 45 1D-2 0.00278 0.01578 0.00066 -0.01769 -0.00115 46 14 C 1S 0.00405 -0.00218 0.00089 -0.00086 -0.00505 47 1PX 0.00729 -0.01412 0.00060 0.00929 -0.01086 48 1PY 0.00162 -0.00459 0.00099 0.00365 0.00038 49 1PZ 0.00258 0.01753 -0.00392 -0.02166 0.00240 50 15 H 1S -0.00205 0.00430 0.00214 -0.00139 0.01047 51 16 H 1S -0.00130 -0.00189 -0.00192 0.00240 -0.00384 52 17 C 1S 0.02061 0.00199 0.02487 -0.02468 0.00477 53 1PX 0.02909 -0.06162 0.03953 0.02750 0.00636 54 1PY -0.01466 -0.02470 -0.01771 0.03869 -0.00393 55 1PZ -0.01713 0.11518 -0.02997 -0.08362 -0.00488 56 18 H 1S 0.00380 -0.00052 0.00337 -0.00507 -0.00055 57 19 H 1S -0.00621 -0.00340 -0.00760 0.01234 0.00082 26 27 28 29 30 26 8 H 1S 0.85486 27 9 H 1S 0.00889 0.82860 28 10 H 1S -0.01485 -0.01421 0.85344 29 11 O 1S -0.00320 0.00406 0.00413 1.88899 30 1PX -0.00765 0.01101 -0.00275 -0.10071 1.56516 31 1PY -0.00724 0.01464 -0.00136 -0.17362 -0.17896 32 1PZ -0.00370 -0.00029 0.00621 -0.09096 0.01242 33 12 O 1S 0.00194 -0.00003 0.00050 0.04103 -0.05433 34 1PX -0.00190 0.00054 0.00301 -0.05455 0.11435 35 1PY 0.00919 -0.00507 -0.00443 0.09878 0.22672 36 1PZ 0.00158 -0.00387 -0.00211 -0.01583 0.12177 37 13 S 1S 0.00611 -0.00092 0.00701 0.04464 0.16763 38 1PX -0.00829 0.00117 -0.00710 -0.15191 0.22924 39 1PY -0.02601 0.01253 0.00595 -0.29185 -0.50833 40 1PZ -0.00589 0.01313 0.01426 -0.06379 -0.14499 41 1D 0 -0.00216 -0.00079 -0.00159 -0.04645 0.00564 42 1D+1 0.00468 0.00289 -0.00126 0.03746 -0.03339 43 1D-1 0.00618 0.01001 -0.00025 0.04910 0.08789 44 1D+2 0.00021 -0.00462 0.00061 -0.00700 -0.26797 45 1D-2 0.00749 0.00216 -0.00208 0.09144 0.03269 46 14 C 1S -0.00896 -0.00617 0.00453 0.00378 -0.00866 47 1PX -0.01305 -0.00932 0.00834 -0.00381 0.02638 48 1PY -0.00866 -0.00431 0.00184 -0.00444 0.01525 49 1PZ 0.01276 0.00004 -0.00422 0.02065 -0.07826 50 15 H 1S 0.00190 -0.00312 0.00059 -0.00225 0.00341 51 16 H 1S 0.01791 0.00952 -0.00052 0.00077 -0.00233 52 17 C 1S -0.00759 -0.00962 -0.00647 0.00137 -0.00291 53 1PX -0.00412 -0.00160 -0.01323 -0.00571 0.01864 54 1PY 0.01059 0.00954 0.00608 -0.00377 0.01119 55 1PZ 0.00178 0.00164 0.00710 0.01146 -0.03626 56 18 H 1S 0.00977 0.01705 -0.00354 0.00007 -0.00036 57 19 H 1S -0.00334 0.00487 0.01047 -0.00080 0.00314 31 32 33 34 35 31 1PY 1.57747 32 1PZ -0.03355 1.59253 33 12 O 1S 0.09273 -0.00498 1.87575 34 1PX -0.11885 0.10144 0.24972 1.44266 35 1PY 0.07460 0.13114 0.03289 -0.08891 1.66682 36 1PZ -0.00814 -0.21996 0.07560 -0.05141 -0.00531 37 13 S 1S 0.10097 0.05736 0.06778 -0.17777 -0.10132 38 1PX -0.39348 -0.14652 0.34652 -0.59311 -0.09149 39 1PY -0.38191 -0.29912 0.00764 0.05778 0.53970 40 1PZ -0.21126 0.50493 0.10619 -0.38415 -0.05714 41 1D 0 -0.13055 -0.15451 -0.04697 0.09440 -0.07409 42 1D+1 0.18587 -0.12512 0.05773 -0.23810 0.02230 43 1D-1 0.12644 -0.10706 0.01614 -0.07334 0.11399 44 1D+2 0.14038 -0.04434 0.07976 -0.21438 -0.09466 45 1D-2 0.30078 0.13719 0.04490 -0.16096 0.33900 46 14 C 1S -0.00070 0.00929 0.00045 0.00052 -0.00223 47 1PX 0.00055 -0.01653 0.00034 -0.00437 0.00730 48 1PY 0.00101 -0.01219 -0.00012 -0.00237 0.00538 49 1PZ -0.00105 0.05622 0.00083 0.01052 -0.02227 50 15 H 1S 0.00037 -0.00496 -0.00016 -0.00058 0.00257 51 16 H 1S -0.00021 0.00166 0.00027 -0.00041 -0.00111 52 17 C 1S -0.00029 0.00358 -0.00006 0.00178 -0.00087 53 1PX -0.00276 0.00487 0.00331 -0.02357 0.00021 54 1PY -0.00042 -0.00462 0.00156 -0.01044 0.00096 55 1PZ 0.00372 -0.00050 -0.00625 0.04160 -0.00155 56 18 H 1S -0.00025 -0.00019 0.00003 0.00082 -0.00015 57 19 H 1S 0.00098 -0.00381 0.00090 -0.00241 0.00037 36 37 38 39 40 36 1PZ 1.64345 37 13 S 1S -0.02917 1.87621 38 1PX -0.37002 -0.12418 0.78377 39 1PY -0.00324 0.22285 -0.05923 0.86208 40 1PZ 0.47046 -0.08109 0.00711 -0.01607 0.82470 41 1D 0 0.17447 0.07076 -0.05970 0.09002 -0.00732 42 1D+1 0.18033 -0.06505 0.05624 -0.06488 0.03881 43 1D-1 0.04170 -0.04748 0.00991 -0.03893 -0.02834 44 1D+2 -0.15767 -0.07075 0.10687 0.00617 0.03290 45 1D-2 -0.06839 -0.12449 0.00042 -0.07626 0.01281 46 14 C 1S -0.00149 0.00299 -0.00446 0.00344 0.00235 47 1PX -0.00707 -0.01041 0.00195 -0.01182 0.01307 48 1PY -0.00134 -0.00607 0.00408 -0.00941 0.00263 49 1PZ 0.00619 0.02909 -0.01959 0.03620 -0.01288 50 15 H 1S 0.00220 -0.00081 0.00268 -0.00445 -0.00374 51 16 H 1S -0.00058 0.00025 -0.00139 0.00153 0.00002 52 17 C 1S -0.00125 0.00366 -0.00313 0.00146 0.00427 53 1PX 0.01749 -0.01703 0.01110 -0.00742 -0.04099 54 1PY 0.00552 -0.01197 0.00627 -0.00540 -0.01595 55 1PZ -0.02687 0.03436 -0.01916 0.01607 0.06766 56 18 H 1S -0.00059 0.00132 -0.00163 0.00134 0.00138 57 19 H 1S -0.00169 -0.00239 -0.00194 -0.00109 0.00047 41 42 43 44 45 41 1D 0 0.05995 42 1D+1 -0.01318 0.09236 43 1D-1 -0.01188 0.03890 0.03757 44 1D+2 -0.03907 0.04248 0.00364 0.10782 45 1D-2 -0.07770 0.05702 0.05210 0.03333 0.16568 46 14 C 1S -0.00086 -0.00081 -0.00185 0.00135 -0.00027 47 1PX -0.00142 -0.00043 0.00556 -0.00148 0.00241 48 1PY 0.00033 0.00036 0.00384 -0.00143 0.00134 49 1PZ -0.00067 -0.00151 -0.01608 0.00734 -0.00510 50 15 H 1S 0.00096 0.00047 0.00138 -0.00103 0.00018 51 16 H 1S -0.00041 0.00015 -0.00053 0.00069 -0.00005 52 17 C 1S 0.00049 -0.00038 -0.00117 -0.00075 -0.00025 53 1PX -0.00508 0.01075 0.00099 0.00187 0.00229 54 1PY -0.00232 0.00350 0.00210 0.00239 0.00137 55 1PZ 0.00899 -0.01678 -0.00447 -0.00561 -0.00433 56 18 H 1S 0.00018 -0.00017 -0.00030 -0.00009 -0.00014 57 19 H 1S -0.00068 -0.00017 0.00149 0.00147 0.00028 46 47 48 49 50 46 14 C 1S 1.12359 47 1PX -0.05739 1.03872 48 1PY -0.00702 -0.02435 1.14752 49 1PZ -0.03328 0.00215 0.01670 1.01777 50 15 H 1S 0.55482 -0.49436 0.62994 -0.11309 0.83967 51 16 H 1S 0.55697 -0.24023 -0.71809 -0.28316 0.00391 52 17 C 1S -0.01892 0.00498 -0.01668 0.00166 0.00138 53 1PX 0.01719 -0.07311 -0.01171 0.11999 -0.00626 54 1PY 0.00601 -0.01311 -0.00937 0.03583 -0.01050 55 1PZ 0.00464 0.08697 0.05174 -0.20021 -0.00376 56 18 H 1S 0.00696 -0.00267 0.00514 -0.00230 -0.00187 57 19 H 1S 0.00063 0.00305 0.01121 0.00323 0.03854 51 52 53 54 55 51 16 H 1S 0.84181 52 17 C 1S 0.00654 1.12079 53 1PX -0.00674 -0.02807 1.11312 54 1PY 0.00071 0.05685 0.04306 1.06565 55 1PZ -0.00150 -0.01155 0.02741 0.02326 1.10121 56 18 H 1S 0.00629 0.55656 0.29589 0.68442 0.31141 57 19 H 1S -0.00154 0.55576 -0.68892 0.04937 -0.41879 56 57 56 18 H 1S 0.83868 57 19 H 1S 0.00805 0.83810 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.00000 1.12408 3 1PY 0.00000 0.00000 1.06631 4 1PZ 0.00000 0.00000 0.00000 1.05873 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12800 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.85590 7 1PY 0.00000 0.99624 8 1PZ 0.00000 0.00000 0.89701 9 3 C 1S 0.00000 0.00000 0.00000 1.10002 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96569 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96930 12 1PZ 0.00000 0.97305 13 4 C 1S 0.00000 0.00000 1.08530 14 1PX 0.00000 0.00000 0.00000 0.93229 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94338 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93959 17 5 C 1S 0.00000 1.12157 18 1PX 0.00000 0.00000 1.06007 19 1PY 0.00000 0.00000 0.00000 1.07335 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09466 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11121 22 1PX 0.00000 0.96948 23 1PY 0.00000 0.00000 0.95410 24 1PZ 0.00000 0.00000 0.00000 0.96208 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82742 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85486 27 9 H 1S 0.00000 0.82860 28 10 H 1S 0.00000 0.00000 0.85344 29 11 O 1S 0.00000 0.00000 0.00000 1.88899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.56516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.57747 32 1PZ 0.00000 1.59253 33 12 O 1S 0.00000 0.00000 1.87575 34 1PX 0.00000 0.00000 0.00000 1.44266 35 1PY 0.00000 0.00000 0.00000 0.00000 1.66682 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.64345 37 13 S 1S 0.00000 1.87621 38 1PX 0.00000 0.00000 0.78377 39 1PY 0.00000 0.00000 0.00000 0.86208 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.82470 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.05995 42 1D+1 0.00000 0.09236 43 1D-1 0.00000 0.00000 0.03757 44 1D+2 0.00000 0.00000 0.00000 0.10782 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.16568 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12359 47 1PX 0.00000 1.03872 48 1PY 0.00000 0.00000 1.14752 49 1PZ 0.00000 0.00000 0.00000 1.01777 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83967 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84181 52 17 C 1S 0.00000 1.12079 53 1PX 0.00000 0.00000 1.11312 54 1PY 0.00000 0.00000 0.00000 1.06565 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83868 57 19 H 1S 0.00000 0.83810 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12408 3 1PY 1.06631 4 1PZ 1.05873 5 2 C 1S 1.12800 6 1PX 0.85590 7 1PY 0.99624 8 1PZ 0.89701 9 3 C 1S 1.10002 10 1PX 0.96569 11 1PY 0.96930 12 1PZ 0.97305 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93959 17 5 C 1S 1.12157 18 1PX 1.06007 19 1PY 1.07335 20 1PZ 1.09466 21 6 C 1S 1.11121 22 1PX 0.96948 23 1PY 0.95410 24 1PZ 0.96208 25 7 H 1S 0.82742 26 8 H 1S 0.85486 27 9 H 1S 0.82860 28 10 H 1S 0.85344 29 11 O 1S 1.88899 30 1PX 1.56516 31 1PY 1.57747 32 1PZ 1.59253 33 12 O 1S 1.87575 34 1PX 1.44266 35 1PY 1.66682 36 1PZ 1.64345 37 13 S 1S 1.87621 38 1PX 0.78377 39 1PY 0.86208 40 1PZ 0.82470 41 1D 0 0.05995 42 1D+1 0.09236 43 1D-1 0.03757 44 1D+2 0.10782 45 1D-2 0.16568 46 14 C 1S 1.12359 47 1PX 1.03872 48 1PY 1.14752 49 1PZ 1.01777 50 15 H 1S 0.83967 51 16 H 1S 0.84181 52 17 C 1S 1.12079 53 1PX 1.11312 54 1PY 1.06565 55 1PZ 1.10121 56 18 H 1S 0.83868 57 19 H 1S 0.83810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349655 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996878 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828596 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853437 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624147 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628679 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810146 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327602 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841807 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400772 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838676 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838102 Mulliken charges: 1 1 C -0.353768 2 C 0.122842 3 C -0.008061 4 C 0.099436 5 C -0.349655 6 C 0.003122 7 H 0.172581 8 H 0.145135 9 H 0.171404 10 H 0.146563 11 O -0.624147 12 O -0.628679 13 S 1.189854 14 C -0.327602 15 H 0.160331 16 H 0.158193 17 C -0.400772 18 H 0.161324 19 H 0.161898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181187 2 C 0.267977 3 C -0.008061 4 C 0.099436 5 C -0.178250 6 C 0.149685 11 O -0.624147 12 O -0.628679 13 S 1.189854 14 C -0.009078 17 C -0.077550 APT charges: 1 1 C -0.744474 2 C 0.339026 3 C -0.023497 4 C 0.219158 5 C -0.612337 6 C 0.309466 7 H 0.217042 8 H 0.145210 9 H 0.185960 10 H 0.163261 11 O -0.566517 12 O -0.762012 13 S 1.275769 14 C -0.397959 15 H 0.166716 16 H 0.215834 17 C -0.519296 18 H 0.218237 19 H 0.170385 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527432 2 C 0.484236 3 C -0.023497 4 C 0.219158 5 C -0.426377 6 C 0.472727 11 O -0.566517 12 O -0.762012 13 S 1.275769 14 C -0.015410 17 C -0.130675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3399 Z= 0.0819 Tot= 2.4969 N-N= 3.477628778314D+02 E-N=-6.237534005689D+02 KE=-3.449012977094D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170736 -0.928016 2 O -1.109363 -1.039641 3 O -1.070093 -0.910584 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902397 -0.909156 7 O -0.850852 -0.862410 8 O -0.774918 -0.775788 9 O -0.749835 -0.639441 10 O -0.719562 -0.713604 11 O -0.636351 -0.628317 12 O -0.612123 -0.580063 13 O -0.603502 -0.608303 14 O -0.586160 -0.493944 15 O -0.547640 -0.401854 16 O -0.543861 -0.468375 17 O -0.528225 -0.520667 18 O -0.521179 -0.435110 19 O -0.514935 -0.520548 20 O -0.494118 -0.478171 21 O -0.473591 -0.384973 22 O -0.457187 -0.441297 23 O -0.444285 -0.383640 24 O -0.437597 -0.394324 25 O -0.426626 -0.333386 26 O -0.405889 -0.387269 27 O -0.375552 -0.363664 28 O -0.350534 -0.278895 29 O -0.314146 -0.337440 30 V -0.032860 -0.297194 31 V -0.015023 -0.161484 32 V 0.014976 -0.156365 33 V 0.024361 -0.268669 34 V 0.047546 -0.207680 35 V 0.079103 -0.202470 36 V 0.097068 -0.079992 37 V 0.130783 -0.220405 38 V 0.134653 -0.223531 39 V 0.148246 -0.239207 40 V 0.163240 -0.183419 41 V 0.169337 -0.213329 42 V 0.184622 -0.243097 43 V 0.193211 -0.210254 44 V 0.202725 -0.185520 45 V 0.207500 -0.241328 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215971 -0.239428 49 V 0.219401 -0.240664 50 V 0.221916 -0.234885 51 V 0.226231 -0.247094 52 V 0.233680 -0.249048 53 V 0.269968 -0.070477 54 V 0.280099 -0.125985 55 V 0.285785 -0.105895 56 V 0.291393 -0.109245 57 V 0.322458 -0.042689 Total kinetic energy from orbitals=-3.449012977094D+01 Exact polarizability: 120.745 11.407 119.325 18.432 3.484 76.841 Approx polarizability: 95.254 15.569 98.086 20.923 3.371 65.968 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 --- -453.4666 -1.3223 -0.9433 -0.2179 0.2949 0.4679 Low frequencies --- 1.3224 57.3966 91.8913 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2438629 41.3833089 34.4243640 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 -- -453.4666 57.3966 91.8913 Red. masses -- 9.1982 3.7856 7.4140 Frc consts -- 1.1144 0.0073 0.0369 IR Inten -- 35.5243 0.1064 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 8 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 9 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 10 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 11 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 12 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 13 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 14 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 15 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 16 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 17 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 18 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 19 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 4 5 6 A A A Frequencies -- 145.7891 175.8320 222.9967 Red. masses -- 6.3133 10.7377 5.6726 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2275 6.3241 16.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 2 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 5 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 6 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 7 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 8 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 9 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 10 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 11 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 12 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 13 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 14 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 15 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 17 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 18 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 19 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 7 8 9 A A A Frequencies -- 261.7417 307.3475 329.2964 Red. masses -- 4.4656 12.7320 2.6948 Frc consts -- 0.1803 0.7086 0.1722 IR Inten -- 0.1909 57.4680 7.5267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 0.07 -0.01 -0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 0.10 0.00 -0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 0.10 0.00 -0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 5 6 0.07 -0.03 -0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 -0.19 -0.01 0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 -0.36 -0.02 0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 8 1 0.18 0.00 -0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 9 1 0.15 -0.04 -0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 10 1 -0.37 -0.01 0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 11 8 0.03 0.05 -0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 12 8 -0.05 -0.06 0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 13 16 -0.01 0.08 -0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 14 6 0.04 -0.10 0.08 -0.04 0.16 0.05 0.01 0.24 0.05 15 1 -0.02 -0.15 0.10 0.06 0.27 0.15 0.18 0.42 0.17 16 1 0.05 -0.15 0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 17 6 0.06 0.00 0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 18 1 0.06 -0.05 0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 19 1 0.03 0.05 0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 10 11 12 A A A Frequencies -- 340.1244 402.0462 429.1176 Red. masses -- 11.7604 2.5724 3.0365 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9741 0.1835 7.8618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 -0.16 0.00 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 5 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 8 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 9 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 10 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 11 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 12 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 14 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 17 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 18 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 19 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9105 492.4383 550.1919 Red. masses -- 2.7984 3.6325 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3070 3.6319 2.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 8 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 10 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 11 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 12 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 13 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 14 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 16 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 17 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 18 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 19 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 16 17 18 A A A Frequencies -- 599.2454 604.6239 721.5806 Red. masses -- 1.1494 1.4050 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5002 4.0211 4.1183 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 2 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 4 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 5 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 6 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 8 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 9 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 10 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 11 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 15 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 16 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 17 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 18 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 19 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 19 20 21 A A A Frequencies -- 783.7352 824.2759 840.9452 Red. masses -- 1.3366 5.2220 3.0406 Frc consts -- 0.4837 2.0904 1.2669 IR Inten -- 115.6976 0.1223 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 8 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 9 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 11 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 12 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 13 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 15 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 17 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 18 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 19 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5662 920.2042 945.9392 Red. masses -- 2.6211 1.4090 1.5571 Frc consts -- 1.1516 0.7030 0.8209 IR Inten -- 4.6648 4.4342 7.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 8 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 9 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 10 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 11 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 12 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 13 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 14 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 16 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 17 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 18 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 19 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 950.0951 981.7997 988.0851 Red. masses -- 1.5577 1.6255 1.5651 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4860 13.3478 44.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 8 1 -0.14 -0.03 0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 9 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 10 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 11 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 12 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 13 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 14 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 15 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 17 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 18 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 19 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 28 29 30 A A A Frequencies -- 1026.0052 1039.1567 1137.3049 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1547 115.9392 13.2735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 3 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 4 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 8 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 9 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 10 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 15 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 17 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 18 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 19 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1146.7204 1160.5771 1182.5698 Red. masses -- 1.4846 11.1966 1.0784 Frc consts -- 1.1502 8.8855 0.8885 IR Inten -- 40.8484 200.9995 2.6798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 0.09 0.00 -0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 0.02 0.01 0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 -0.05 -0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 0.33 0.28 0.39 0.23 0.21 0.28 -0.31 -0.32 -0.43 8 1 -0.30 0.16 -0.28 -0.33 0.07 -0.01 0.15 -0.14 0.11 9 1 0.15 -0.18 0.12 0.08 -0.17 0.26 0.15 -0.10 0.13 10 1 0.01 0.49 0.00 -0.01 0.23 0.01 0.05 0.70 -0.01 11 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 12 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 13 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 15 1 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 16 1 -0.20 0.07 -0.09 -0.10 0.04 -0.04 0.01 -0.01 0.01 17 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 18 1 0.16 -0.13 0.07 0.05 -0.06 0.05 0.05 -0.03 0.02 19 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.5161 1305.5609 1328.9158 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2954 IR Inten -- 0.3008 15.3322 17.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 2 6 0.01 0.03 0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 3 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 4 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 5 6 0.02 0.02 0.01 0.07 -0.01 0.05 0.02 0.04 0.00 6 6 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 7 1 -0.02 0.01 -0.02 0.21 0.21 0.32 0.03 -0.01 0.03 8 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 9 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 10 1 0.01 0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 15 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 0.33 0.35 0.25 16 1 0.14 -0.05 0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 17 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 0.03 0.00 18 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 19 1 0.00 -0.10 -0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 37 38 39 A A A Frequencies -- 1344.2648 1371.2663 1435.2477 Red. masses -- 1.3859 2.4109 4.2103 Frc consts -- 1.4755 2.6710 5.1100 IR Inten -- 5.1491 31.9764 6.5412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 8 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 9 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 17 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 18 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 19 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9848 1604.9182 1763.8548 Red. masses -- 10.2215 8.7246 9.9427 Frc consts -- 13.5500 13.2404 18.2255 IR Inten -- 258.6386 48.8212 7.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.26 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 8 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 9 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 10 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 11 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 15 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 16 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 17 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 18 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 19 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.2086 2723.4203 2729.5744 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0021 37.1193 41.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 8 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 0.01 0.00 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 0.06 0.14 0.05 10 1 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.05 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 -0.01 0.00 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 -0.05 0.05 -0.01 16 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 0.03 0.06 0.03 17 6 0.12 -0.21 0.04 0.01 0.00 0.00 0.06 0.04 0.05 18 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 -0.19 -0.60 -0.23 19 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 -0.61 0.12 -0.35 46 47 48 A A A Frequencies -- 2736.1465 2739.2832 2750.0893 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.6009 34.8381 135.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 8 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 9 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 18 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 19 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2506 2780.3004 2790.1365 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4947 217.5205 151.8326 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 8 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 15 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 16 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 18 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 19 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.678841915.466652101.04496 X 0.99861 -0.02360 0.04717 Y 0.02258 0.99950 0.02198 Z -0.04767 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55893 0.94219 0.85897 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.76 252.98 320.84 (Kelvin) 376.59 442.20 473.78 489.36 578.45 617.40 654.51 708.51 791.60 862.18 869.92 1038.19 1127.62 1185.95 1209.93 1242.48 1323.97 1360.99 1366.97 1412.59 1421.63 1476.19 1495.11 1636.33 1649.87 1669.81 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.00 2158.14 2309.12 2537.79 2544.05 3918.39 3927.24 3936.70 3941.21 3956.76 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103195D-43 -43.986340 -101.282291 Total V=0 0.273623D+17 16.437152 37.847941 Vib (Bot) 0.156009D-57 -57.806850 -133.105190 Vib (Bot) 1 0.359889D+01 0.556168 1.280625 Vib (Bot) 2 0.223674D+01 0.349615 0.805018 Vib (Bot) 3 0.139251D+01 0.143797 0.331105 Vib (Bot) 4 0.114391D+01 0.058393 0.134455 Vib (Bot) 5 0.885905D+00 -0.052613 -0.121146 Vib (Bot) 6 0.741437D+00 -0.129926 -0.299165 Vib (Bot) 7 0.616185D+00 -0.210289 -0.484207 Vib (Bot) 8 0.567656D+00 -0.245915 -0.566240 Vib (Bot) 9 0.545890D+00 -0.262895 -0.605338 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406319D+00 -0.391133 -0.900617 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.335987D+00 -0.473678 -1.090683 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254635 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388805 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413659D+03 2.616642 6.025042 Vib (V=0) 1 0.413345D+01 0.616313 1.419113 Vib (V=0) 2 0.279194D+01 0.445906 1.026737 Vib (V=0) 3 0.197955D+01 0.296567 0.682870 Vib (V=0) 4 0.174841D+01 0.242644 0.558709 Vib (V=0) 5 0.151726D+01 0.181061 0.416909 Vib (V=0) 6 0.139428D+01 0.144349 0.332375 Vib (V=0) 7 0.129353D+01 0.111775 0.257372 Vib (V=0) 8 0.125646D+01 0.099149 0.228299 Vib (V=0) 9 0.124027D+01 0.093515 0.215327 Vib (V=0) 10 0.116779D+01 0.067366 0.155115 Vib (V=0) 11 0.114428D+01 0.058532 0.134775 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772672D+06 5.887995 13.557611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000418 0.000002654 0.000000421 2 6 -0.000010710 -0.000002083 -0.000000736 3 6 0.000005429 -0.000000837 0.000006717 4 6 -0.000002455 -0.000000105 -0.000005028 5 6 0.000003990 0.000008111 0.000000934 6 6 0.000000912 -0.000011520 0.000006344 7 1 0.000001983 -0.000000242 -0.000001200 8 1 0.000000653 0.000002661 -0.000000427 9 1 -0.000000874 0.000001525 0.000001406 10 1 0.000000842 -0.000000644 -0.000000225 11 8 0.000004217 -0.000009938 0.000001463 12 8 -0.000002044 0.000000424 0.000005293 13 16 -0.000002207 0.000009415 -0.000012493 14 6 0.000000485 0.000000447 -0.000002074 15 1 -0.000000023 -0.000000012 -0.000000223 16 1 -0.000000045 -0.000000003 -0.000000011 17 6 0.000000324 -0.000000057 -0.000000059 18 1 0.000000080 0.000000134 -0.000000056 19 1 -0.000000138 0.000000072 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012493 RMS 0.000004006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013424 RMS 0.000003414 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22903 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28710 0.36839 0.37731 0.39064 0.45016 Eigenvalues --- 0.49934 0.53989 0.61817 0.75673 0.76880 Eigenvalues --- 0.83742 Eigenvectors required to have negative eigenvalues: R6 R14 D36 D28 D37 1 0.77736 -0.21980 -0.18902 0.18259 -0.16066 R2 R11 D1 R1 D11 1 0.15878 -0.15192 0.14973 -0.14618 -0.14247 Angle between quadratic step and forces= 65.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015128 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R2 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67312 0.00000 0.00000 -0.00007 -0.00007 3.67305 R7 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R8 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62297 0.00001 0.00000 0.00003 0.00003 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.78069 0.00000 0.00000 0.00004 0.00004 2.78073 R15 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A2 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70030 0.00001 0.00000 -0.00005 -0.00005 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58667 -0.00001 0.00000 0.00005 0.00005 1.58672 A9 1.66693 0.00000 0.00000 -0.00003 -0.00003 1.66690 A10 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A11 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077 A23 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24486 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51189 D2 2.91554 0.00000 0.00000 -0.00001 -0.00001 2.91553 D3 1.15145 0.00000 0.00000 0.00006 0.00006 1.15151 D4 2.78769 0.00000 0.00000 0.00009 0.00009 2.78777 D5 -0.06803 0.00000 0.00000 0.00005 0.00005 -0.06798 D6 -1.83213 0.00000 0.00000 0.00012 0.00012 -1.83201 D7 0.00404 0.00000 0.00000 0.00002 0.00002 0.00406 D8 -3.00299 0.00000 0.00000 0.00004 0.00004 -3.00296 D9 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D10 -0.01780 0.00000 0.00000 -0.00002 -0.00002 -0.01782 D11 0.53480 0.00000 0.00000 -0.00010 -0.00010 0.53469 D12 -2.58948 0.00000 0.00000 -0.00019 -0.00019 -2.58967 D13 -2.88142 0.00000 0.00000 -0.00007 -0.00007 -2.88149 D14 0.27749 0.00000 0.00000 -0.00015 -0.00015 0.27734 D15 -1.19425 -0.00001 0.00000 -0.00007 -0.00007 -1.19433 D16 1.96466 -0.00001 0.00000 -0.00015 -0.00015 1.96450 D17 -0.89775 -0.00001 0.00000 -0.00038 -0.00038 -0.89814 D18 1.19721 -0.00001 0.00000 -0.00037 -0.00037 1.19683 D19 -3.03611 -0.00001 0.00000 -0.00037 -0.00037 -3.03648 D20 -0.07321 0.00000 0.00000 0.00012 0.00012 -0.07309 D21 3.07345 0.00000 0.00000 0.00011 0.00011 3.07357 D22 3.05040 0.00000 0.00000 0.00021 0.00021 3.05061 D23 -0.08612 0.00000 0.00000 0.00020 0.00020 -0.08592 D24 3.11133 0.00000 0.00000 0.00005 0.00005 3.11138 D25 -0.02715 0.00000 0.00000 0.00006 0.00006 -0.02709 D26 -0.01137 0.00000 0.00000 -0.00004 -0.00004 -0.01140 D27 3.13333 0.00000 0.00000 -0.00003 -0.00003 3.13331 D28 -0.41267 0.00000 0.00000 -0.00008 -0.00008 -0.41275 D29 3.09144 0.00000 0.00000 -0.00004 -0.00004 3.09140 D30 2.72396 0.00000 0.00000 -0.00007 -0.00007 2.72388 D31 -0.05512 0.00000 0.00000 -0.00003 -0.00003 -0.05515 D32 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D33 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D34 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D35 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D36 0.46923 0.00000 0.00000 0.00001 0.00001 0.46924 D37 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D38 -3.04722 0.00000 0.00000 -0.00004 -0.00004 -3.04726 D39 -0.04165 0.00000 0.00000 -0.00006 -0.00006 -0.04170 D40 1.85571 -0.00001 0.00000 0.00016 0.00016 1.85587 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.745353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,11) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1518 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.616 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2127 -DE/DX = 0.0 ! ! A6 A(1,2,11) 97.4201 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2096 -DE/DX = 0.0 ! ! A8 A(3,2,11) 90.9095 -DE/DX = 0.0 ! ! A9 A(8,2,11) 95.5082 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2993 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.6521 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.0406 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2065 -DE/DX = 0.0 ! ! A14 A(3,4,17) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,17) 121.4617 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.4877 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9025 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8061 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3359 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4027 -DE/DX = 0.0 ! ! A22 A(2,11,13) 119.2199 -DE/DX = 0.0 ! ! A23 A(11,13,12) 128.6226 -DE/DX = 0.0 ! ! A24 A(3,14,15) 123.5169 -DE/DX = 0.0 ! ! A25 A(3,14,16) 123.4457 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.4101 -DE/DX = 0.0 ! ! A28 A(4,17,19) 123.6747 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3312 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.0481 -DE/DX = 0.0 ! ! D3 D(6,1,2,11) 65.973 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 159.7228 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.898 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) -104.973 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2315 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.0589 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 171.2703 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.02 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6416 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -148.3663 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -165.0932 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 15.8989 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -68.4257 -DE/DX = 0.0 ! ! D16 D(11,2,3,14) 112.5665 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) -51.4374 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 68.5949 -DE/DX = 0.0 ! ! D19 D(8,2,11,13) -173.9562 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1948 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) 176.0958 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 174.7751 -DE/DX = 0.0 ! ! D23 D(14,3,4,17) -4.9342 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) 178.2662 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) -1.5557 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -0.6513 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) 179.5268 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.644 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 177.1264 -DE/DX = 0.0 ! ! D30 D(17,4,5,6) 156.0713 -DE/DX = 0.0 ! ! D31 D(17,4,5,9) -3.1583 -DE/DX = 0.0 ! ! D32 D(3,4,17,18) 179.2677 -DE/DX = 0.0 ! ! D33 D(3,4,17,19) 0.0288 -DE/DX = 0.0 ! ! D34 D(5,4,17,18) -0.424 -DE/DX = 0.0 ! ! D35 D(5,4,17,19) -179.6629 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8848 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -160.9083 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.5931 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -2.3862 -DE/DX = 0.0 ! ! D40 D(2,11,13,12) 106.3243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0993711504,-1.6218695542,1.1600664517|C,-0 .6901782052,-1.5494695257,0.0201745724|C,-1.557928965,-0.3601114557,-0 .1992903333|C,-1.0438676829,0.9155577737,0.3685654712|C,0.20453552,0.7 984406172,1.1507136212|C,0.5549119034,-0.413079666,1.73040318|H,0.4812 473042,-2.5723398616,1.5191671488|H,-0.8970419777,-2.436142683,-0.5818 900608|H,0.6266473021,1.7285117972,1.536230072|H,1.2807576349,-0.44625 87396,2.5455325855|O,0.6600666307,-0.8234389858,-1.1747338754|O,2.7703 893012,0.4673380637,-0.3286125079|S,1.4124841614,0.3732092244,-0.76589 35952|C,-2.7236391814,-0.4756968166,-0.8496804886|H,-3.4017420842,0.35 0782274,-1.0110705169|H,-3.0844201124,-1.4060919758,-1.2648895442|C,-1 .6563983276,2.0970144052,0.2003215284|H,-1.2908464874,3.0212007095,0.6 211632345|H,-2.5710458845,2.2226633989,-0.3587149434||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0064406|RMSD=3.631e-010|RMSF=4.006e-006|ZeroPo int=0.1313648|Thermal=0.1415894|Dipole=-0.9717707,0.1417087,0.0252125| DipoleDeriv=-0.7571969,-0.3707187,-0.189657,-0.1740709,-0.8303617,0.01 36166,-0.2182212,-0.3706375,-0.6458634,0.5678112,0.0626597,-0.1575656, -0.2901763,-0.1113787,-0.274572,0.2181536,0.2820747,0.5606445,-0.09782 97,-0.0059324,-0.0192924,-0.0745079,0.1108696,-0.0275355,-0.1821816,-0 .0235062,-0.083531,0.4643931,-0.1643138,0.0032114,0.0978043,0.0307771, 0.0393629,0.1627627,-0.2776818,0.1623049,-0.5832076,0.0065198,0.088190 9,-0.2019362,-0.6570926,-0.0192748,0.4600014,0.4776529,-0.5967103,-0.0 223944,0.1774193,-0.0089237,0.4960473,0.9179656,0.0222488,-0.0358017,- 0.0333388,0.0328278,0.1722153,-0.0456974,0.0103247,-0.0508461,0.308830 6,-0.1320173,-0.0312847,-0.0910876,0.1700814,0.0759624,0.0169322,0.002 5704,0.0644076,0.2330932,0.0769641,0.0170934,0.1336848,0.1265747,0.132 3251,0.1055557,0.020991,0.0392172,0.2436868,0.1072432,-0.0304851,0.041 7099,0.1818686,0.1732186,-0.013668,0.1236188,-0.0013695,0.0645534,-0.0 005226,0.0605631,-0.062149,0.2520115,-0.6237337,0.0107739,0.0651362,0. 1833575,-0.3604853,-0.2139904,-0.0727029,-0.3590939,-0.7153334,-1.3939 61,-0.3297482,0.3510265,0.1180455,-0.5605099,-0.0151992,-0.4114367,-0. 1984698,-0.3315639,2.0575309,0.5151066,-0.308952,-0.2865843,0.7877805, 0.4179018,0.03563,0.4033816,0.9819969,-0.4637229,-0.0812445,-0.0437086 ,0.0399722,-0.3594532,0.010221,0.0175801,-0.0256451,-0.3707016,0.25996 23,0.0093183,0.0321284,-0.1369515,0.0685407,-0.0843162,-0.0113945,-0.0 216412,0.1716445,0.1956209,0.0612526,0.0216842,0.1496287,0.2530856,0.0 84914,0.0482396,0.0504259,0.1987944,-0.5125523,0.1292689,0.0369022,0.0 760017,-0.5992761,-0.0168289,-0.0119355,0.0958234,-0.4460594,0.1332131 ,0.0835436,-0.0086803,-0.0211327,0.3377949,0.0383651,-0.0329786,0.0755 969,0.1837027,0.2223037,-0.167036,-0.0191048,-0.0269039,0.1215051,-0.0 26578,0.0184034,-0.097073,0.1673448|Polar=120.5741822,11.0134974,118.9 878396,19.0965574,4.1978015,77.3488982|HyperPolar=258.3944176,111.8010 522,-28.2781918,-36.5605007,-361.7701187,-29.4000863,171.8590335,163.1 518395,-53.2752128,-205.6398573|PG=C01 [X(C8H8O2S1)]|NImag=1||0.327579 47,-0.00643807,0.60047870,0.24835224,0.00642383,0.48960147,-0.19068876 ,0.01699805,-0.19614959,0.38644485,-0.01037474,-0.08153237,-0.01844449 ,-0.08756330,0.47472559,-0.13097483,0.06427816,-0.25064184,0.29946797, 0.08987095,0.42796410,-0.01756824,0.02068285,-0.01600521,-0.10131626,0 .08753987,-0.01966789,0.73161080,0.01728996,-0.00428966,0.01539706,0.0 7995310,-0.18534633,0.02116730,-0.00792053,0.53534753,-0.02672634,0.01 636248,-0.01670939,-0.00746796,0.01533350,-0.05532919,0.31319270,0.080 56937,0.34643696,-0.00573978,-0.00173734,-0.00390716,0.01077600,0.0091 1762,0.00459285,-0.07898728,-0.06011193,-0.02056435,0.51758065,0.00254 262,-0.00202339,0.00082495,0.00233559,-0.04143403,-0.00855968,-0.04385 444,-0.18595344,-0.04821782,-0.17941931,0.81578271,-0.00739541,-0.0065 9276,-0.01177691,0.00387719,-0.00883825,0.01636543,-0.01843263,-0.0597 6642,-0.09221220,0.19856777,0.00870425,0.28097728,0.00881235,-0.007903 68,-0.00087618,-0.01148415,-0.00422755,0.00733154,-0.01598563,-0.01477 384,-0.01814395,-0.19029053,0.00203351,-0.08199491,0.39302145,-0.02329 537,-0.08263727,-0.02600590,-0.00246343,-0.01770096,0.02655371,-0.0201 0746,-0.00325238,-0.01779058,0.00258018,-0.05462272,-0.00540160,-0.051 53904,0.67298408,0.03787782,0.03462666,0.05599749,0.00796157,0.0153985 9,-0.05562835,-0.02229839,-0.00987943,-0.00473341,-0.09620780,0.005097 51,-0.10323418,0.22692246,-0.06437685,0.26189616,-0.09636078,-0.092651 07,-0.03817749,-0.00957272,-0.01791656,-0.03063727,-0.00518435,-0.0002 9346,-0.00163892,-0.01575368,0.02555676,-0.01882998,-0.08534122,0.0890 3010,-0.04959325,0.32765532,-0.02586720,-0.24723411,-0.03125509,-0.012 76415,0.02525113,-0.10774950,-0.00204386,0.00013218,0.00653421,0.02608 900,-0.01065464,0.03512098,0.08948777,-0.31483065,0.05227136,-0.001069 75,0.67570533,-0.04035599,-0.11926175,-0.10857884,-0.02323087,-0.02314 682,-0.03363862,-0.00148359,0.00101221,-0.00265217,-0.01661530,0.01889 151,-0.01361604,-0.05219217,0.14985058,-0.12123189,0.21811807,-0.03123 206,0.42929205,-0.05680719,0.05989652,-0.01645808,-0.00836778,0.017445 62,-0.02094251,0.00211898,0.00176604,-0.00363206,0.00004177,-0.0001693 8,0.00040127,0.00157327,-0.00044440,-0.00320707,0.00553228,-0.00689456 ,-0.00006495,0.05988137,0.05837372,-0.17708790,0.05415477,0.00832905,- 0.00418654,0.01162470,0.00011437,-0.00011779,-0.00044905,0.00011261,0. 00003890,0.00012198,-0.00081465,-0.00096424,-0.00216504,0.00340560,-0. 04137664,0.00103819,-0.06891144,0.22286030,-0.02126971,0.05282079,-0.0 5972592,-0.01838383,0.02129161,-0.01237576,-0.00325740,-0.00126471,-0. 00001084,-0.00023172,0.00008466,-0.00048451,-0.00232680,-0.00234579,0. 00227634,0.00224958,-0.00709168,0.00627023,0.04072509,-0.06432399,0.06 684492,-0.00374670,-0.01181910,-0.01748885,-0.04100424,-0.02845846,-0. 01841365,0.00410857,0.01621672,0.00446159,-0.00139734,0.00109613,-0.00 128908,0.00034310,-0.00008467,-0.00043976,0.00276900,-0.00007594,-0.00 391861,-0.00105922,-0.00026578,0.00028416,0.04837217,-0.00275849,0.001 34616,-0.00690204,-0.02935761,-0.15505713,-0.08454977,0.00625012,-0.03 093469,-0.01122185,0.00188460,-0.00121001,0.00074177,0.00033054,0.0010 4917,-0.00147744,0.00145162,-0.00233267,-0.00080921,-0.00049815,0.0008 7381,0.00047254,0.02868163,0.19307560,-0.01449263,-0.02037915,-0.02093 558,-0.01812891,-0.08191508,-0.09128697,-0.00029063,-0.00255213,0.0047 8356,-0.00009756,0.00070041,0.00085590,0.00004615,0.00081608,-0.000430 41,-0.00453096,-0.00107482,-0.00020530,0.00038538,0.00013196,-0.000966 40,0.03416452,0.10079095,0.10892260,0.00418180,0.00191192,-0.00041047, 0.00084872,0.00107400,-0.00215633,-0.00193265,0.00128796,-0.00153853,- 0.01830583,-0.01833085,-0.01751160,-0.06190294,-0.05952574,-0.02597374 ,0.00470047,-0.00092765,0.00122789,-0.00003985,-0.00004303,0.00005392, -0.00033840,-0.00031126,0.00013638,0.07593931,0.00135091,-0.00115545,0 .00236688,-0.00008855,0.00049994,-0.00078897,0.00036846,0.00027772,0.0 0043010,-0.00844445,0.00067676,-0.00540572,-0.06101267,-0.16742347,-0. 05505539,-0.00645199,-0.04243212,-0.00185171,-0.00015169,-0.00037476,- 0.00008372,0.00007546,-0.00012853,-0.00013895,0.07190954,0.21237001,-0 .00452066,0.00081193,0.00067151,-0.00113337,-0.00060480,0.00152919,-0. 00149892,-0.00064559,-0.00014193,-0.01575245,-0.01215742,-0.00681791,- 0.02608944,-0.05770465,-0.05636852,0.00246080,0.01053267,0.00647472,0. 00017364,0.00024697,0.00022807,0.00043643,0.00017788,-0.00032464,0.042 34342,0.06384450,0.06456760,-0.00620086,-0.00648564,-0.01461557,0.0023 4042,-0.00012126,-0.00454119,0.00003327,-0.00002599,0.00050829,0.00257 851,-0.00048858,-0.00344939,-0.00586315,0.01113451,-0.01638842,-0.1210 0837,-0.00014721,-0.08674987,-0.00037192,-0.00034177,0.00068488,-0.000 43200,-0.00017040,0.00000225,-0.00053074,0.00031582,0.00127034,0.13027 832,-0.01874264,-0.00610626,-0.02080828,-0.00044775,-0.00256412,-0.000 99466,-0.00005043,-0.00004695,-0.00001818,-0.00016972,-0.00208052,0.00 128339,0.01922929,-0.00860056,0.02235285,0.00298057,-0.03368276,0.0046 6925,-0.00063540,-0.00019442,-0.00065610,-0.00010152,0.00018100,-0.000 45560,0.00066823,-0.00034777,0.00056361,-0.00345965,0.05356829,-0.0168 8734,-0.01181713,-0.01353729,-0.00274074,-0.00124336,0.00246009,0.0001 8120,0.00003304,-0.00005330,-0.00247272,0.00137700,0.00181231,-0.01656 117,0.01002882,-0.01048163,-0.08621651,0.00751141,-0.14041715,0.000624 16,-0.00038676,-0.00006426,0.00028399,0.00008558,-0.00033174,0.0010586 3,0.00047828,-0.00063744,0.12165250,-0.00626059,0.16351041,0.03705876, 0.02379433,0.05647726,0.01861351,0.02508473,-0.06921254,-0.02744763,0. 00565645,0.01013424,-0.00363385,0.00247821,0.00494525,0.01501425,0.019 85780,-0.04168614,-0.00372373,-0.05641791,-0.00224360,-0.00278625,0.00 062320,0.00177989,-0.00549631,-0.00562683,0.00218495,-0.00183185,-0.00 009837,0.00188897,-0.00150516,0.00000234,0.00115403,0.10818566,0.02699 866,0.02219249,0.05219096,0.02860945,0.01645615,-0.06309457,-0.0059038 7,0.00509764,0.00121169,-0.00055914,-0.00042003,0.00230054,0.01202071, 0.01406202,-0.04547192,-0.00353704,-0.05082736,-0.00275581,-0.00151574 ,-0.00010243,0.00099470,-0.00580150,-0.00608744,0.00178567,-0.00144636 ,0.00008765,0.00147955,-0.00055694,-0.00007488,0.00113437,0.11457104,0 .22114109,-0.01025597,-0.00439327,-0.04069854,-0.00631142,-0.00745928, 0.01517835,0.01460512,-0.00395381,-0.00290829,0.00050169,-0.00221845,- 0.00421435,-0.00381964,-0.01483132,0.01160079,0.00260781,0.02044485,-0 .00424888,0.00085968,-0.00042135,-0.00078690,0.00111418,0.00164383,-0. 00010511,0.00155790,0.00056659,-0.00132959,0.00057650,-0.00003956,0.00 022117,0.06309141,0.10825298,0.08910499,-0.00234466,-0.00404128,-0.001 27845,0.00108845,-0.00170234,0.00291044,-0.00060053,-0.00026419,-0.000 45244,0.00352074,0.00006988,0.00182727,-0.01128523,-0.00177442,0.01265 271,-0.00266671,0.00790306,0.00067157,-0.00063803,0.00110773,-0.000511 01,0.00011414,0.00060313,0.00032665,-0.00091351,-0.00148387,-0.0007548 6,-0.00088858,0.00004740,-0.00088518,-0.01325505,0.00766879,-0.0080180 7,0.45457861,-0.00057594,0.00040671,0.00055400,0.00003919,-0.00011841, 0.00084332,-0.00006912,0.00023626,0.00001315,0.00045721,0.00015251,0.0 0060499,0.00166205,0.00170155,-0.00205857,-0.00093192,-0.00093139,0.00 038875,0.00038208,-0.00009938,-0.00017250,0.00030143,-0.00009900,-0.00 035211,-0.00077917,-0.00044690,0.00034497,0.00031799,-0.00014300,0.000 04587,-0.02237227,-0.00862392,-0.01031788,0.04799670,0.01921055,-0.001 42733,-0.00235291,-0.00257012,-0.00041593,-0.00196756,0.00326203,0.000 16578,-0.00037440,-0.00019772,0.00130980,-0.00029001,-0.00071515,0.003 19851,-0.00313083,0.00842304,0.00126372,0.00582881,-0.00066656,-0.0002 6268,0.00040233,-0.00021432,-0.00002844,0.00028302,0.00018709,-0.00071 219,-0.00035243,-0.00032462,-0.00093173,-0.00016197,-0.00036195,-0.006 72151,0.00394631,0.00017401,0.13581368,0.01734729,0.05603279,-0.001941 62,0.00236291,-0.00334343,-0.01167564,-0.01245092,0.00889624,-0.002545 73,-0.00119177,0.00024537,-0.01844631,0.00473667,0.00373093,-0.0034743 4,0.00225142,-0.00730262,0.00119282,-0.01100983,0.00883741,0.00122712, -0.00147068,0.00039777,-0.00099291,-0.00114511,0.00036180,0.00217399,0 .00284159,0.00212934,0.00157710,0.00009268,0.00085899,-0.11965182,-0.1 7176354,-0.05676437,-0.42594370,-0.02645226,-0.13126760,0.57828870,-0. 02027490,-0.01988160,-0.02967416,-0.02705935,-0.02490362,0.04220973,0. 00382338,-0.00161903,-0.00175497,0.00539067,-0.00080953,-0.00416805,-0 .01490924,-0.02312711,0.03855399,0.00149105,0.04149363,0.00347796,-0.0 0009339,0.00040026,-0.00018493,-0.00155123,0.00068347,0.00213317,0.004 55722,-0.00120678,-0.00693341,0.00000479,0.00011750,-0.00103522,-0.108 18732,-0.21277852,-0.08743604,-0.05679480,-0.01125711,-0.01961328,0.21 397781,0.25274018,-0.01585429,-0.01361556,-0.02602929,-0.01136778,-0.0 0890626,0.03575897,0.00389966,0.00041254,-0.00132126,0.01538300,-0.002 80278,-0.00060841,-0.01174500,-0.01333079,0.01472423,0.00484385,0.0463 2756,-0.01670298,0.00116066,0.00001768,-0.00084370,0.00104731,0.000827 56,-0.00034043,0.00321023,-0.00442006,-0.00694267,0.00163289,0.0003508 5,-0.00188692,-0.02132008,-0.06155747,-0.06285317,-0.14182309,-0.00711 008,-0.06316412,0.17253791,0.06374497,0.13088316,0.00098820,0.00302477 ,0.00063865,-0.04114876,0.02167765,-0.01908381,-0.44990596,-0.03810027 ,-0.21767242,-0.01907955,-0.02849841,-0.01852434,-0.00106863,-0.000504 50,-0.00067091,0.00032036,-0.00068713,0.00006257,-0.00011883,-0.000331 95,-0.00023462,-0.00098890,0.00056050,0.00017159,-0.00002503,0.0001807 7,-0.00000571,0.00003047,0.00002075,0.00010384,-0.00041492,0.00173917, -0.00072591,-0.00053343,0.00010585,-0.00026679,0.00116566,-0.00080149, -0.00018342,0.67813880,0.00334315,-0.00074628,0.00252498,0.02328672,-0 .00206322,0.01050169,-0.03742535,-0.06942469,-0.02395239,-0.02402286,- 0.00923898,-0.01543077,-0.00167863,-0.00132169,-0.00282308,-0.00045410 ,-0.00309546,-0.00022957,-0.00022945,0.00012486,0.00055802,0.00093700, -0.00108452,0.00021916,-0.00069495,-0.00002575,-0.00016890,-0.00006304 ,0.00007628,0.00013131,0.00061129,0.00011551,0.00026230,0.00009926,0.0 0004266,0.00029698,0.00017083,0.00006776,-0.00086275,0.00342238,0.4172 0517,0.00117567,0.00145644,0.00231261,-0.02058350,0.01172678,-0.003314 77,-0.21637979,-0.02471922,-0.17790684,-0.01817843,-0.01904075,-0.0087 6902,-0.00184511,-0.00045083,-0.00042291,0.00003357,-0.00178102,-0.000 15386,0.00007173,-0.00004042,-0.00007241,-0.00011077,-0.00001408,-0.00 001727,-0.00011500,0.00006560,-0.00015490,0.00002377,0.00002380,0.0000 0141,0.00082673,0.00108802,0.00020895,-0.00020744,0.00008457,-0.000004 55,0.00048880,-0.00072811,-0.00080310,0.29196177,0.07102137,0.30072786 ,-0.00024594,0.00044250,0.00012294,-0.00072153,0.00090929,-0.00467816, -0.02978009,0.02199232,-0.01362962,-0.00198784,-0.00077391,0.00062011, 0.00026065,0.00016398,0.00010932,0.00008842,-0.00003685,-0.00010195,-0 .00019226,0.00008452,-0.00004204,0.00002232,-0.00014950,0.00006565,-0. 00001315,-0.00006342,0.00001764,-0.00004203,-0.00000788,-0.00004066,0. 00079036,-0.00014750,-0.00013296,0.00028235,-0.00005688,0.00008815,-0. 00059782,0.00002600,-0.00010715,-0.10956638,0.08953647,-0.01439030,0.1 3616845,-0.00121017,-0.00026815,-0.00109427,0.00116835,-0.00073598,-0. 00056776,0.00860213,0.00241186,0.00320227,-0.00073818,0.00065767,0.000 22813,0.00005616,-0.00056503,0.00073100,0.00023442,0.00133820,0.000104 84,-0.00004807,-0.00012431,0.00003393,-0.00002966,-0.00011002,-0.00005 717,0.00006260,0.00007681,-0.00000028,0.00007294,-0.00001279,-0.000030 12,0.00004958,0.00064397,-0.00011398,-0.00022105,0.00007060,-0.0001656 7,0.00040206,-0.00045552,-0.00002041,0.09140880,-0.14705094,0.02339012 ,-0.11083095,0.16730270,0.00078767,0.00001558,0.00024317,-0.00412886,- 0.00163551,0.00525686,-0.01820533,0.01054374,-0.00082692,0.00061520,0. 00057458,-0.00294812,0.00019170,0.00018099,-0.00023087,-0.00012919,-0. 00035577,0.00015938,0.00034888,0.00001269,-0.00018020,0.00007005,0.000 13127,-0.00005504,0.00004456,-0.00000771,-0.00001745,-0.00002958,-0.00 000557,0.00000541,-0.00126730,-0.00044491,0.00022003,0.00009446,0.0000 0674,-0.00000589,0.00005426,0.00049333,0.00055368,-0.01340463,0.022447 12,-0.04394954,0.03420133,-0.02384364,0.03402622,0.00073722,0.00019028 ,0.00084314,-0.00232725,-0.00015418,-0.00025843,-0.01812609,-0.0256282 7,-0.01927053,-0.00006283,0.00106869,-0.00425401,-0.00038255,-0.000152 20,-0.00038362,-0.00010785,-0.00082431,-0.00000144,0.00005974,0.000101 80,-0.00003394,-0.00054160,0.00057410,-0.00024933,-0.00006503,-0.00003 854,-0.00012779,-0.00002479,0.00000688,-0.00003075,-0.00010605,-0.0002 4713,0.00030682,0.00020027,-0.00000403,0.00009847,-0.00030435,0.000134 62,-0.00004802,-0.05560711,-0.05313020,-0.02036684,0.00585645,0.011071 45,0.00108948,0.07082399,0.00061739,-0.00028352,0.00053471,-0.00089799 ,0.00157174,0.00026918,-0.01135347,-0.00536319,-0.00846677,0.00026660, -0.00009352,-0.00180324,0.00014761,0.00008421,-0.00012225,-0.00002010, -0.00044909,-0.00009753,0.00005849,0.00018832,-0.00003030,0.00035335,0 .00019207,0.00027482,-0.00002471,-0.00003926,-0.00002800,-0.00007018,- 0.00001156,-0.00002837,0.00037381,-0.00065012,-0.00021315,0.00029919,- 0.00012412,0.00010796,-0.00066160,0.00039238,0.00013382,-0.05589927,-0 .17795375,-0.06265120,-0.00008025,-0.02273563,-0.00751216,0.06689594,0 .20509714,0.00010723,-0.00002402,-0.00003263,0.00010687,0.00063845,-0. 00297044,-0.01586312,-0.01578687,-0.00550165,-0.00470793,-0.00165923,0 .00568764,0.00043764,0.00000091,-0.00050823,0.00002517,-0.00013659,-0. 00009581,-0.00020515,0.00005234,0.00009094,-0.00034818,0.00012703,0.00 027177,-0.00016495,-0.00001909,0.00013313,-0.00005507,0.00000692,0.000 02049,0.00044664,-0.00015454,-0.00037044,0.00023880,-0.00006252,0.0000 7164,-0.00027516,0.00027912,0.00008321,-0.02090153,-0.06126852,-0.0671 3679,-0.00152004,-0.00167342,0.00755723,0.04234746,0.07951339,0.063180 66,0.00297939,0.00235482,0.00294788,-0.00201056,0.00041564,-0.00344718 ,0.01084418,0.00230545,0.00474726,-0.16859667,0.20218682,-0.03168412,- 0.03253104,0.03327270,-0.02009187,-0.00249674,-0.00592880,-0.00166917, -0.00008409,-0.00012805,0.00017525,0.00021505,-0.00045525,-0.00006872, -0.00156035,0.00026830,-0.00039863,0.00015711,0.00051194,-0.00001223,0 .00002406,-0.00026975,0.00109867,-0.00096535,0.00009003,0.00021770,0.0 0015816,0.00009505,-0.00158760,-0.00193212,-0.00358014,-0.00250260,-0. 00089883,-0.00035773,-0.00030636,0.00002202,-0.00014494,0.00013039,0.4 2916543,-0.00088382,-0.00146173,-0.00081761,-0.00021993,-0.00255107,-0 .00088458,-0.00088871,-0.05385809,-0.01160381,0.20134881,-0.45623703,0 .05319648,0.03049130,-0.01192748,0.01455446,-0.00080041,0.00410347,-0. 00010683,0.00001985,0.00025302,-0.00013319,0.00049540,-0.00028544,0.00 015939,0.00005515,-0.00048712,-0.00004382,0.00007479,-0.00010117,-0.00 023110,-0.00005775,-0.00038844,-0.00002327,0.00132446,0.00015842,0.000 39415,-0.00196988,0.00005296,0.00122204,0.00226860,-0.00431358,0.00051 057,-0.00033257,-0.00093438,-0.00023950,0.00030455,0.00037078,0.000231 54,-0.19042757,0.73701756,0.00204997,0.00173082,0.00267161,-0.00157396 ,0.00000788,-0.00271548,0.00348091,-0.01031197,0.00578225,-0.03122009, 0.05371721,-0.06666738,-0.02100277,0.01807450,-0.00421746,-0.00205682, -0.00392435,-0.00029856,0.00003721,0.00001184,-0.00000318,0.00026226,- 0.00029562,-0.00010546,-0.00065433,0.00009381,-0.00072627,0.00019725,0 .00020107,-0.00015745,-0.00024337,-0.00087675,0.00110696,-0.00091920,- 0.00025059,0.00004339,0.00072019,0.00063143,-0.00121556,-0.00140498,-0 .00288489,-0.00014336,-0.00049165,-0.00029344,-0.00035219,0.00026083,0 .00000379,-0.00030339,0.15734284,-0.00376766,0.22613114,0.00001345,0.0 0015963,0.00025090,-0.00000911,0.00020471,0.00005142,0.00168925,0.0010 9992,-0.00410648,0.00780729,0.01188125,0.00335124,-0.00175784,0.000442 25,0.00105373,0.00004418,-0.00043364,0.00005524,0.00001028,-0.00001651 ,-0.00001054,0.00005527,0.00007947,-0.00008522,-0.00045334,0.00055571, -0.00041363,0.00008336,-0.00001237,-0.00001920,-0.00026906,-0.00016349 ,0.00014556,-0.00026209,-0.00015464,-0.00010632,0.00024234,0.00056401, 0.00014406,0.00003517,-0.00001957,0.00021919,0.00003415,0.00024817,-0. 00015031,-0.00016792,-0.00020517,0.00025342,-0.05916113,-0.05864205,-0 .02383028,0.06077758,0.00039882,0.00054116,0.00058975,-0.00021377,-0.0 0014741,-0.00071386,0.00188460,-0.00217034,-0.00074722,-0.00063797,-0. 04230703,-0.00970215,-0.00034050,-0.00070814,0.00008429,-0.00041245,-0 .00099705,-0.00009026,0.00000899,-0.00007610,0.00003273,0.00008136,-0. 00011444,-0.00007665,0.00061030,0.00009920,0.00035398,0.00009099,0.000 06843,0.00011922,-0.00034235,-0.00008310,0.00041489,-0.00076104,-0.000 14666,-0.00012678,0.00099269,0.00026691,-0.00042265,0.00031997,0.00027 772,0.00024714,-0.00016207,0.00022495,-0.00008795,-0.00010621,-0.00024 145,0.00000907,-0.05645270,-0.17327186,-0.06306155,0.05923596,0.218523 14,-0.00026145,-0.00022212,-0.00049082,0.00032245,0.00001336,0.0001425 0,-0.00383019,-0.00076323,0.00575432,0.00003584,-0.00224524,0.00623686 ,0.00176272,0.00033384,-0.00219286,-0.00019069,0.00067354,-0.00016689, -0.00000231,-0.00003393,0.00000869,-0.00017953,-0.00004102,0.00010090, -0.00039841,0.00034650,0.00022958,-0.00012206,0.00008363,0.00017776,0. 00010023,0.00025531,-0.00013332,-0.00010617,0.00002137,-0.00011410,0.0 0045754,-0.00024230,-0.00002253,0.00024794,-0.00012806,-0.00024940,-0. 00019221,0.00010948,0.00024507,0.00019413,-0.00001753,-0.00046627,-0.0 2311826,-0.06461165,-0.06843540,0.03718745,0.07755175,0.06071970,-0.00 070377,-0.00074084,-0.00092000,0.00021577,-0.00049855,0.00075923,-0.00 102412,0.00074229,0.00155461,-0.02002415,0.01554788,-0.01395545,0.0023 4348,0.00115962,-0.00233778,-0.00008741,0.00164496,-0.00034532,0.00002 080,0.00007129,-0.00004884,-0.00000228,0.00005699,0.00009862,0.0000687 3,-0.00003290,-0.00002491,-0.00021125,0.00006752,-0.00005050,0.0004320 6,0.00030050,-0.00043697,0.00051163,0.00004444,-0.00001646,-0.00045112 ,-0.00039012,0.00018187,-0.00028956,-0.00010846,-0.00012160,0.00054270 ,0.00005883,0.00012440,0.00012412,0.00034554,-0.00005299,-0.17332890,0 .01783965,-0.08095377,-0.00871163,-0.00419453,-0.01190693,0.20057481,- 0.00049326,-0.00025766,-0.00055979,0.00035646,-0.00016346,0.00058431,0 .00035029,-0.00112597,0.00056578,0.02859487,-0.01022330,0.01480806,0.0 0173972,-0.00219902,-0.00024089,0.00038846,0.00081865,0.00014903,0.000 01385,-0.00003487,-0.00000237,-0.00005055,0.00004276,-0.00000977,-0.00 005298,-0.00002009,-0.00006895,-0.00008099,-0.00004432,0.00008765,-0.0 0000178,0.00024086,-0.00016446,-0.00007837,0.00000982,-0.00007199,0.00 029082,-0.00017686,0.00001268,0.00009422,-0.00159155,-0.00018907,-0.00 051346,0.00026569,-0.00027349,-0.00006293,0.00004893,-0.00007416,0.016 24349,-0.03613899,0.01119369,-0.01482351,0.00026271,-0.01108355,-0.031 91407,0.05028641,0.00007016,0.00013052,0.00022675,-0.00012029,-0.00012 062,-0.00001367,0.00168896,0.00088239,-0.00225176,-0.01105158,0.007219 05,0.00012728,-0.00329437,-0.00047193,0.00476568,0.00039888,-0.0006406 9,0.00047713,-0.00001266,0.00000498,0.00000968,0.00009179,0.00002938,- 0.00001718,0.00000244,-0.00006851,-0.00004754,0.00033339,-0.00013462,- 0.00027954,-0.00033364,-0.00028291,-0.00016824,0.00042086,0.00006910,0 .00014535,-0.00076249,0.00024624,0.00072919,-0.00010727,-0.00021413,-0 .00015244,0.00010143,0.00006081,0.00029953,-0.00011556,0.00013251,0.00 028886,-0.08177242,0.01219479,-0.09039438,-0.01399035,-0.00437416,-0.0 0134384,0.10845298,-0.01466255,0.08759941||0.00000042,-0.00000265,-0.0 0000042,0.00001071,0.00000208,0.00000074,-0.00000543,0.00000084,-0.000 00672,0.00000246,0.00000011,0.00000503,-0.00000399,-0.00000811,-0.0000 0093,-0.00000091,0.00001152,-0.00000634,-0.00000198,0.00000024,0.00000 120,-0.00000065,-0.00000266,0.00000043,0.00000087,-0.00000153,-0.00000 141,-0.00000084,0.00000064,0.00000023,-0.00000422,0.00000994,-0.000001 46,0.00000204,-0.00000042,-0.00000529,0.00000221,-0.00000941,0.0000124 9,-0.00000048,-0.00000045,0.00000207,0.00000002,0.00000001,0.00000022, 0.00000005,0.,0.00000001,-0.00000032,0.00000006,0.00000006,-0.00000008 ,-0.00000013,0.00000006,0.00000014,-0.00000007,0.00000005|||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:46:42 2018.