Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8700. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\end o\TS\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 1.04962 0.90946 0.38377 C 1.55824 -0.36451 -0.1927 H -0.5888 1.72491 1.59207 C -0.1681 0.79285 1.21068 C 0.71535 -1.56413 0.0514 C -0.09484 -1.63222 1.16159 C -0.54907 -0.41422 1.74717 H 0.92714 -2.448 -0.5528 H -0.5068 -2.57585 1.50617 H -1.29213 -0.46216 2.54574 C 1.64725 2.09519 0.18972 H 2.54318 2.22439 -0.39834 H 1.28757 3.01913 0.6162 C 2.70928 -0.46785 -0.87196 H 3.37378 0.36523 -1.05254 H 3.06973 -1.39528 -1.29375 O -0.67467 -0.82643 -1.18297 O -2.762 0.52158 -0.37203 S -1.40792 0.36619 -0.78755 Add virtual bond connecting atoms O17 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4766 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3419 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3405 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0914 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3748 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3761 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(5,17) 2.0 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4257 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4548 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.5471 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 123.2486 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 121.2015 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 115.6937 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.7681 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.5268 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.4962 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.0927 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.4406 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.4195 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.9154 calculate D2E/DX2 analytically ! ! A12 A(2,5,17) 89.7182 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 121.3872 calculate D2E/DX2 analytically ! ! A14 A(6,5,17) 96.1415 calculate D2E/DX2 analytically ! ! A15 A(8,5,17) 95.2735 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.4678 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 121.4959 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 119.4215 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 120.1006 calculate D2E/DX2 analytically ! ! A20 A(4,7,10) 120.8344 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.6658 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 123.6542 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 123.4255 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9166 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.5831 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.3885 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0282 calculate D2E/DX2 analytically ! ! A28 A(5,17,19) 119.008 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 130.3644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 4.621 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.1546 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -175.9855 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 5.2388 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -176.4629 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 19.4436 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,3) 4.1301 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,7) -159.9634 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 0.0096 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -179.2372 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,12) 179.3698 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,13) 0.123 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -27.2264 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 165.5062 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,17) 69.7336 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,6) 151.5921 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,8) -15.6754 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,17) -111.4479 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) 0.5824 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) -179.5818 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) -178.1368 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) 1.699 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -22.5354 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 164.8132 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 173.9935 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 1.3421 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 25.7615 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) -163.2815 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -167.5481 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) 3.4089 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) -67.5315 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,9) 103.4254 calculate D2E/DX2 analytically ! ! D33 D(2,5,17,19) -67.9152 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,19) 52.6639 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) 175.0746 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,4) -0.5692 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 172.2404 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,4) -171.7182 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,10) 1.0913 calculate D2E/DX2 analytically ! ! D40 D(5,17,19,18) -108.0664 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 1.049620 0.909463 0.383770 2 6 0 1.558243 -0.364506 -0.192697 3 1 0 -0.588795 1.724911 1.592067 4 6 0 -0.168104 0.792849 1.210680 5 6 0 0.715349 -1.564127 0.051400 6 6 0 -0.094838 -1.632218 1.161589 7 6 0 -0.549071 -0.414219 1.747165 8 1 0 0.927142 -2.448004 -0.552802 9 1 0 -0.506798 -2.575845 1.506167 10 1 0 -1.292131 -0.462161 2.545741 11 6 0 1.647246 2.095187 0.189721 12 1 0 2.543176 2.224392 -0.398336 13 1 0 1.287570 3.019128 0.616202 14 6 0 2.709279 -0.467850 -0.871960 15 1 0 3.373781 0.365233 -1.052543 16 1 0 3.069733 -1.395277 -1.293749 17 8 0 -0.674670 -0.826434 -1.182965 18 8 0 -2.762000 0.521581 -0.372031 19 16 0 -1.407917 0.366186 -0.787549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487954 0.000000 3 H 2.193021 3.487236 0.000000 4 C 1.476560 2.507830 1.091410 0.000000 5 C 2.518105 1.486319 3.859044 2.771237 0.000000 6 C 2.893947 2.484726 3.420471 2.426670 1.376066 7 C 2.483303 2.864665 2.145113 1.374760 2.407626 8 H 3.487801 2.206565 4.930694 3.848709 1.091400 9 H 3.978641 3.469950 4.302395 3.398548 2.152571 10 H 3.469765 3.953886 2.487460 2.149622 3.386154 11 C 1.341921 2.490834 2.665250 2.456407 3.778643 12 H 2.138092 2.777548 3.744386 3.462555 4.230377 13 H 2.135727 3.489493 2.479527 2.725566 4.653242 14 C 2.495660 1.340508 4.664432 3.769096 2.455641 15 H 2.785840 2.137296 4.954260 4.224924 3.465311 16 H 3.493816 2.135277 5.607881 4.641514 2.716811 17 O 2.905370 2.485942 3.770615 2.933977 2.000000 18 O 3.905142 4.413820 3.166781 3.050714 4.076939 19 S 2.776081 3.112212 2.860012 2.389999 2.989683 6 7 8 9 10 6 C 0.000000 7 C 1.425745 0.000000 8 H 2.156174 3.406660 0.000000 9 H 1.085761 2.175430 2.512346 0.000000 10 H 2.172193 1.091861 4.297640 2.482966 0.000000 11 C 4.227639 3.680565 4.659450 5.309565 4.553108 12 H 4.926046 4.596459 4.946384 5.997645 5.531251 13 H 4.882983 4.054652 5.602322 5.942686 4.743137 14 C 3.654333 4.180854 2.683074 4.521314 5.262318 15 H 4.574222 4.882077 3.761660 5.500530 5.950039 16 H 4.012398 4.827564 2.499587 4.693063 5.885427 17 O 2.546061 2.961648 2.364825 3.212484 3.796999 18 O 3.755608 3.203712 4.739291 4.267038 3.411987 19 S 3.084953 2.787727 3.664324 3.837798 3.436624 11 12 13 14 15 11 C 0.000000 12 H 1.079442 0.000000 13 H 1.079315 1.799288 0.000000 14 C 2.970562 2.738627 4.049061 0.000000 15 H 2.741694 2.138776 3.765653 1.080833 0.000000 16 H 4.050616 3.765771 5.129424 1.080719 1.802781 17 O 3.976359 4.503078 4.677150 3.417077 4.222207 18 O 4.715215 5.571817 4.859358 5.582454 6.175383 19 S 3.643971 4.383555 4.034138 4.201672 4.789035 16 17 18 19 16 H 0.000000 17 O 3.788985 0.000000 18 O 6.207497 2.613753 0.000000 19 S 4.838217 1.454767 1.424901 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 1.049620 0.909463 0.383770 2 6 0 1.558243 -0.364506 -0.192697 3 1 0 -0.588795 1.724911 1.592067 4 6 0 -0.168104 0.792849 1.210680 5 6 0 0.715349 -1.564127 0.051400 6 6 0 -0.094838 -1.632218 1.161589 7 6 0 -0.549071 -0.414219 1.747165 8 1 0 0.927142 -2.448004 -0.552802 9 1 0 -0.506798 -2.575845 1.506167 10 1 0 -1.292131 -0.462161 2.545741 11 6 0 1.647246 2.095187 0.189721 12 1 0 2.543176 2.224392 -0.398336 13 1 0 1.287570 3.019128 0.616202 14 6 0 2.709279 -0.467850 -0.871960 15 1 0 3.373781 0.365233 -1.052543 16 1 0 3.069733 -1.395277 -1.293749 17 8 0 -0.674670 -0.826434 -1.182965 18 8 0 -2.762000 0.521581 -0.372031 19 16 0 -1.407917 0.366186 -0.787549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5297778 0.9368212 0.8595530 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.983494407793 1.718636107319 0.725220133595 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 2.944652793566 -0.688816320272 -0.364144621051 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 H3 Shell 3 S 6 bf 9 - 9 -1.112661369204 3.259609231713 3.008570550782 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 C4 Shell 4 SP 6 bf 10 - 13 -0.317670438345 1.498267382483 2.287853570140 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 14 - 17 1.351814173093 -2.955771613059 0.097131858808 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 18 - 21 -0.179217362060 -3.084445089288 2.195085024550 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 C7 Shell 7 SP 6 bf 22 - 25 -1.037593534200 -0.782760624351 3.301663294541 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 H8 Shell 8 S 6 bf 26 - 26 1.752045086268 -4.626057043157 -1.044644450134 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 -0.957708783560 -4.867641759078 2.846243075967 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 -2.441773426566 -0.873357997616 4.810753230836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.112843681406 3.959329835437 0.358520667235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.805905994255 4.203492048744 -0.752746013292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 2.433154391890 5.705325228842 1.164452958114 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 5.119795619765 -0.884107987213 -1.647765663253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.375522276616 0.690190838748 -1.989018077508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.800955116790 -2.636690965789 -2.444831359117 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 O17 Shell 17 SP 6 bf 41 - 44 -1.274941178529 -1.561734103009 -2.235479939212 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 O18 Shell 18 SP 6 bf 45 - 48 -5.219423450628 0.985644724487 -0.703036767366 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 S19 Shell 19 SPD 6 bf 49 - 57 -2.660577393709 0.691990956215 -1.488251990650 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 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 347.0648287344 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) = 0.566343530772E-02 A.U. after 20 cycles NFock= 19 Conv=0.83D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.24D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.89D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.03D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.07D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.36D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=4.25D-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 -- -1.17454 -1.10983 -1.07778 -1.01749 -0.99424 Alpha occ. eigenvalues -- -0.90307 -0.84738 -0.77318 -0.74610 -0.71986 Alpha occ. eigenvalues -- -0.63470 -0.61031 -0.60125 -0.58322 -0.54677 Alpha occ. eigenvalues -- -0.54322 -0.52818 -0.52351 -0.51351 -0.49304 Alpha occ. eigenvalues -- -0.47567 -0.45566 -0.44311 -0.43656 -0.42824 Alpha occ. eigenvalues -- -0.40436 -0.37725 -0.34920 -0.31592 Alpha virt. eigenvalues -- -0.03180 -0.01515 0.01498 0.02657 0.04643 Alpha virt. eigenvalues -- 0.08218 0.09995 0.13354 0.13559 0.14947 Alpha virt. eigenvalues -- 0.16373 0.17447 0.18764 0.19473 0.20401 Alpha virt. eigenvalues -- 0.20954 0.21114 0.21289 0.21718 0.22095 Alpha virt. eigenvalues -- 0.22253 0.22721 0.23425 0.27792 0.28783 Alpha virt. eigenvalues -- 0.29291 0.29913 0.32995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17454 -1.10983 -1.07778 -1.01749 -0.99424 1 1 C 1S 0.07947 -0.29685 -0.23784 -0.29703 -0.32606 2 1PX -0.03072 0.02332 0.00069 -0.13858 0.06174 3 1PY -0.02241 0.06259 0.02680 -0.06963 -0.17769 4 1PZ 0.00258 -0.00034 -0.01118 0.09027 -0.07252 5 2 C 1S 0.06260 -0.30943 -0.23121 -0.31645 0.29514 6 1PX -0.03128 0.05772 0.00672 -0.13405 0.06974 7 1PY 0.00408 -0.00423 -0.01131 -0.09558 -0.18738 8 1PZ 0.01244 -0.03274 -0.02791 0.06925 -0.07578 9 3 H 1S 0.03853 -0.07210 -0.07406 0.03720 -0.16385 10 4 C 1S 0.11837 -0.25565 -0.21261 0.14457 -0.35183 11 1PX -0.01344 -0.05388 -0.03385 -0.09506 -0.04967 12 1PY -0.03901 0.08187 0.04945 -0.14019 -0.03235 13 1PZ -0.03147 0.02887 0.00631 0.08300 0.01518 14 5 C 1S 0.07190 -0.28985 -0.17964 0.11219 0.37580 15 1PX -0.02404 0.01899 -0.02077 -0.12449 0.04710 16 1PY 0.03270 -0.08609 -0.04049 -0.04457 0.01356 17 1PZ 0.01429 -0.04273 -0.05139 0.11678 -0.00345 18 6 C 1S 0.08310 -0.25716 -0.17825 0.34951 0.17030 19 1PX -0.00221 -0.03430 -0.02615 -0.02355 0.07823 20 1PY 0.04025 -0.08838 -0.05943 0.08448 -0.04643 21 1PZ -0.01928 0.05343 0.01567 0.00764 -0.10087 22 7 C 1S 0.10818 -0.25267 -0.20305 0.38484 -0.13835 23 1PX 0.00849 -0.06242 -0.04271 0.02453 -0.00272 24 1PY 0.01376 -0.00572 -0.01567 -0.03684 -0.13475 25 1PZ -0.04758 0.08002 0.04770 -0.05421 0.00320 26 8 H 1S 0.01696 -0.09045 -0.05599 0.02302 0.17276 27 9 H 1S 0.02166 -0.07153 -0.05209 0.12970 0.06786 28 10 H 1S 0.03200 -0.06999 -0.06390 0.14751 -0.05799 29 11 C 1S 0.02211 -0.12892 -0.12804 -0.32103 -0.32995 30 1PX -0.01155 0.03338 0.02646 0.01998 0.08188 31 1PY -0.01535 0.07221 0.06124 0.10552 0.07169 32 1PZ 0.00246 -0.00842 -0.01063 0.00716 -0.04191 33 12 H 1S 0.00577 -0.04539 -0.04679 -0.14322 -0.10130 34 13 H 1S 0.00790 -0.04115 -0.04360 -0.10775 -0.14605 35 14 C 1S 0.01389 -0.13769 -0.12869 -0.34469 0.30711 36 1PX -0.01229 0.07166 0.05376 0.08690 -0.08977 37 1PY 0.00156 -0.00746 -0.00860 -0.04173 -0.04653 38 1PZ 0.00622 -0.04213 -0.03731 -0.05572 0.04251 39 15 H 1S 0.00423 -0.04732 -0.04778 -0.15092 0.09028 40 16 H 1S 0.00391 -0.04562 -0.04305 -0.11829 0.14028 41 17 O 1S 0.39934 -0.28714 0.56854 -0.05705 0.02909 42 1PX -0.13043 -0.01963 -0.10510 0.01574 0.03502 43 1PY 0.17361 -0.05982 0.16003 -0.03123 -0.02995 44 1PZ 0.08567 -0.05995 0.02571 0.02320 0.02106 45 18 O 1S 0.46220 0.42996 -0.36706 -0.02644 0.06651 46 1PX 0.24832 0.14145 -0.09613 -0.00868 0.00709 47 1PY -0.05714 -0.00841 -0.01523 0.00156 -0.00637 48 1PZ -0.07299 -0.05279 0.01609 0.01370 -0.01214 49 19 S 1S 0.61745 0.07582 0.08808 -0.03610 -0.01812 50 1PX -0.12831 -0.28972 0.24885 0.00365 -0.04550 51 1PY -0.16870 0.11427 -0.23040 0.00939 -0.01675 52 1PZ 0.04451 0.04358 -0.14915 0.04055 -0.02228 53 1D 0 -0.04754 -0.01007 -0.01067 0.00675 -0.00593 54 1D+1 -0.04560 -0.02308 0.00041 0.00655 -0.00544 55 1D-1 0.02606 -0.00385 0.02363 -0.00593 -0.00370 56 1D+2 0.03591 0.04650 -0.05371 -0.00181 0.00640 57 1D-2 -0.05788 0.00881 -0.03792 0.00601 -0.00310 6 7 8 9 10 O O O O O Eigenvalues -- -0.90307 -0.84738 -0.77318 -0.74610 -0.71986 1 1 C 1S -0.13777 -0.14236 -0.22254 -0.00685 -0.20268 2 1PX -0.08147 0.18034 -0.12650 -0.08531 0.14685 3 1PY -0.14938 0.19186 0.24910 0.04004 -0.01155 4 1PZ 0.03818 -0.06991 0.13053 0.02086 -0.11462 5 2 C 1S 0.12235 -0.15644 -0.22893 -0.09513 0.19013 6 1PX 0.18342 0.21496 0.07189 0.04973 -0.08744 7 1PY 0.01506 0.05437 -0.27556 -0.00192 -0.16590 8 1PZ -0.10465 -0.10192 -0.11460 -0.01500 -0.00375 9 3 H 1S 0.11813 -0.10004 0.24677 0.03520 -0.06836 10 4 C 1S 0.27612 -0.23741 0.27691 0.03712 -0.13549 11 1PX -0.11159 -0.08913 -0.11328 -0.00081 -0.18727 12 1PY -0.10269 -0.06885 0.14514 0.07862 -0.15024 13 1PZ 0.10487 0.09271 0.10479 -0.11022 0.12738 14 5 C 1S -0.32713 -0.19125 0.26211 0.00819 0.12983 15 1PX 0.10618 -0.09847 0.01581 -0.02941 0.18667 16 1PY 0.08012 -0.08991 -0.17961 -0.07725 0.11959 17 1PZ -0.09592 0.09272 -0.09805 0.11177 -0.14452 18 6 C 1S -0.26867 0.30839 -0.10309 0.11448 -0.23495 19 1PX -0.09985 -0.13926 0.09687 0.03128 0.01118 20 1PY 0.11502 0.01488 -0.09856 -0.08539 0.14906 21 1PZ 0.14996 0.15895 -0.15615 -0.04212 0.01486 22 7 C 1S 0.28678 0.28113 -0.06517 -0.14442 0.20235 23 1PX -0.03637 -0.06106 -0.02364 0.02135 -0.10648 24 1PY 0.18813 -0.22159 0.22794 -0.03401 0.08899 25 1PZ 0.02774 0.06238 0.00724 -0.07518 0.08772 26 8 H 1S -0.14119 -0.08155 0.24196 -0.00248 0.06891 27 9 H 1S -0.12875 0.19002 -0.04712 0.08033 -0.18540 28 10 H 1S 0.14724 0.18172 -0.02266 -0.10686 0.17284 29 11 C 1S -0.32289 0.31917 0.18411 -0.03856 0.24014 30 1PX 0.02448 0.07447 -0.01521 -0.03456 0.13661 31 1PY 0.02477 0.05208 0.17929 0.00663 0.16838 32 1PZ -0.00911 -0.03568 0.04278 0.00917 -0.06856 33 12 H 1S -0.12746 0.20349 0.08524 -0.03334 0.20691 34 13 H 1S -0.14334 0.15109 0.18943 -0.00666 0.16009 35 14 C 1S 0.36572 0.26791 0.17192 0.10950 -0.22583 36 1PX -0.02240 0.08311 0.10593 0.07733 -0.19450 37 1PY -0.00039 0.04160 -0.12240 -0.01057 -0.04188 38 1PZ 0.01272 -0.03558 -0.09230 -0.04104 0.09392 39 15 H 1S 0.15401 0.18133 0.07975 0.07754 -0.19755 40 16 H 1S 0.16101 0.12708 0.18413 0.08211 -0.14959 41 17 O 1S -0.03068 0.03875 0.10218 -0.47353 -0.16857 42 1PX -0.03192 -0.06751 0.05396 -0.15183 -0.00910 43 1PY 0.04037 0.00393 -0.08289 0.23933 0.08954 44 1PZ -0.02806 -0.03173 0.01181 0.07214 0.03433 45 18 O 1S -0.06217 0.00035 0.04027 -0.47042 -0.18237 46 1PX 0.00381 -0.01010 -0.01512 0.23606 0.10741 47 1PY 0.00194 -0.01159 0.00840 -0.01536 -0.01358 48 1PZ 0.01067 -0.00973 0.02135 -0.06185 -0.02968 49 19 S 1S 0.02865 -0.02557 -0.05461 0.48499 0.17881 50 1PX 0.02827 -0.03367 -0.00383 0.06581 0.00552 51 1PY 0.00397 -0.04321 0.01324 0.04691 0.00922 52 1PZ 0.02016 -0.04277 0.03911 0.00722 -0.00192 53 1D 0 0.00693 -0.00178 0.00308 0.00790 0.00264 54 1D+1 0.00251 -0.00549 0.00230 0.00830 -0.00130 55 1D-1 0.00385 0.00396 -0.00159 -0.00015 -0.00419 56 1D+2 -0.00556 -0.00843 -0.00030 -0.01052 0.00190 57 1D-2 0.00085 -0.00321 0.00306 0.00502 -0.00085 11 12 13 14 15 O O O O O Eigenvalues -- -0.63470 -0.61031 -0.60125 -0.58322 -0.54677 1 1 C 1S -0.10007 0.00804 -0.20460 -0.05102 -0.00649 2 1PX -0.05633 0.22404 -0.02374 -0.13098 -0.00695 3 1PY -0.13929 -0.10768 -0.15128 -0.00667 -0.04039 4 1PZ 0.01717 -0.18143 0.03312 -0.14239 0.08195 5 2 C 1S -0.10273 -0.05592 0.19591 0.04472 0.01140 6 1PX -0.12622 0.02702 0.18743 -0.06950 0.05255 7 1PY 0.01848 0.31466 0.02772 0.02972 0.01645 8 1PZ 0.09078 0.02357 -0.02182 -0.17251 -0.00073 9 3 H 1S -0.19031 0.05743 0.24367 0.06397 -0.03027 10 4 C 1S -0.01829 0.03914 0.19302 -0.00721 0.02574 11 1PX 0.04732 -0.23327 -0.10745 -0.14935 0.08516 12 1PY -0.28311 -0.08180 0.16233 0.12983 -0.04912 13 1PZ -0.07734 0.14404 0.10355 -0.22129 0.02190 14 5 C 1S -0.02063 0.08783 -0.14165 -0.09203 -0.03889 15 1PX -0.12665 -0.19362 -0.02682 -0.14081 -0.03686 16 1PY 0.19871 -0.23596 0.09034 0.11978 0.00165 17 1PZ 0.14644 0.02185 0.22412 -0.19950 -0.04570 18 6 C 1S -0.04869 -0.05049 0.18393 0.03362 0.02462 19 1PX 0.13102 0.07767 0.04302 -0.26011 -0.01841 20 1PY 0.30167 -0.17028 -0.17330 -0.02447 0.05611 21 1PZ -0.16538 -0.23346 0.01413 0.01920 0.04316 22 7 C 1S -0.03614 -0.00712 -0.17352 -0.06578 0.00511 23 1PX 0.22718 -0.10626 0.12207 -0.16475 0.12784 24 1PY 0.06266 0.28349 0.07193 -0.14845 -0.02381 25 1PZ -0.28912 0.01968 -0.11040 -0.10568 -0.06410 26 8 H 1S -0.18298 0.13366 -0.21726 -0.05388 -0.00139 27 9 H 1S -0.25575 0.00272 0.18366 0.10193 -0.00607 28 10 H 1S -0.26127 0.04526 -0.20136 -0.00420 -0.09427 29 11 C 1S 0.09138 -0.04185 0.03523 0.00269 -0.00083 30 1PX 0.16519 0.20885 0.15616 -0.03572 0.02496 31 1PY 0.20131 -0.20174 0.29091 0.10567 0.05993 32 1PZ -0.07325 -0.18290 -0.03161 -0.07037 0.04121 33 12 H 1S 0.18293 0.14860 0.13810 0.01589 0.00541 34 13 H 1S 0.09947 -0.22110 0.14770 0.05354 0.04019 35 14 C 1S 0.08685 -0.02334 -0.04528 0.00196 0.00216 36 1PX 0.24193 0.08786 -0.26523 -0.10004 -0.03427 37 1PY 0.04277 0.32875 0.13030 0.02498 0.04396 38 1PZ -0.12161 0.01049 0.21799 -0.04673 0.04287 39 15 H 1S 0.18224 0.19521 -0.08694 -0.02260 0.00383 40 16 H 1S 0.09966 -0.17265 -0.21866 -0.02532 -0.04512 41 17 O 1S -0.01868 0.01754 0.00557 0.07487 0.28214 42 1PX 0.04293 0.02071 -0.10725 0.34743 0.15890 43 1PY 0.00194 -0.09288 0.05426 -0.11717 -0.43596 44 1PZ 0.11243 0.08124 -0.07496 0.31954 -0.24615 45 18 O 1S 0.05341 -0.05720 0.06631 -0.02073 -0.32418 46 1PX -0.03694 0.06833 -0.09069 0.14732 0.46343 47 1PY -0.00793 -0.01479 0.00172 0.08777 0.09373 48 1PZ 0.05733 0.03991 0.00330 0.28758 -0.28385 49 19 S 1S -0.03864 0.01575 -0.05492 0.04464 0.03399 50 1PX 0.04369 -0.01671 0.00548 0.15566 -0.30810 51 1PY -0.02454 -0.00129 -0.03316 0.13360 0.23202 52 1PZ 0.08340 0.09159 -0.05307 0.40627 -0.04377 53 1D 0 -0.00118 0.00385 0.00331 0.00675 -0.00114 54 1D+1 0.00570 0.00174 -0.00048 -0.00869 -0.00223 55 1D-1 -0.01141 -0.01062 0.01536 -0.03231 -0.00878 56 1D+2 0.00063 -0.00136 -0.01669 0.02036 0.06354 57 1D-2 -0.00388 0.00705 -0.00268 -0.01026 0.02356 16 17 18 19 20 O O O O O Eigenvalues -- -0.54322 -0.52818 -0.52351 -0.51351 -0.49304 1 1 C 1S 0.00909 -0.05195 -0.03786 -0.03187 0.05134 2 1PX -0.11835 0.16556 0.06676 -0.10497 0.09436 3 1PY -0.23362 0.17294 0.25126 0.02741 -0.10307 4 1PZ -0.04509 -0.09075 -0.09478 0.06635 -0.01754 5 2 C 1S 0.01626 0.02811 -0.07534 -0.00027 0.05017 6 1PX -0.26999 -0.08538 0.20120 0.11937 0.01577 7 1PY 0.05332 -0.09786 -0.02943 0.07866 0.11811 8 1PZ 0.09741 0.07689 -0.21330 -0.06859 0.10319 9 3 H 1S 0.05520 0.28311 -0.07700 -0.06595 -0.18279 10 4 C 1S 0.02715 -0.06339 0.01229 -0.07485 -0.08463 11 1PX 0.04300 -0.20579 -0.11006 0.08885 -0.03292 12 1PY 0.10065 0.36487 -0.18416 0.00908 -0.26330 13 1PZ -0.04539 0.15342 0.00922 -0.06205 0.06319 14 5 C 1S 0.03155 0.05373 -0.02616 0.08293 -0.06218 15 1PX 0.10158 -0.09491 -0.05817 -0.07503 -0.13090 16 1PY 0.04664 0.34098 -0.11792 -0.09901 0.02690 17 1PZ -0.06091 0.28509 0.00711 -0.00401 0.22551 18 6 C 1S -0.00276 0.04408 0.04237 -0.05391 -0.00876 19 1PX -0.02435 0.19367 0.03065 0.06368 0.14028 20 1PY -0.14809 0.22013 0.11928 0.15088 -0.31901 21 1PZ 0.12154 -0.16649 -0.03834 -0.10107 -0.18610 22 7 C 1S -0.01777 -0.02497 0.04045 0.06265 -0.00809 23 1PX -0.07680 -0.10515 0.16560 -0.05877 -0.12993 24 1PY -0.03677 -0.11606 0.06758 -0.07901 0.33246 25 1PZ 0.16641 0.12995 -0.24042 0.08042 0.14085 26 8 H 1S 0.03027 -0.30481 0.04374 0.08516 -0.16588 27 9 H 1S 0.12182 -0.20101 -0.07022 -0.16602 0.11728 28 10 H 1S 0.11845 0.11274 -0.19847 0.11255 0.13327 29 11 C 1S -0.00866 -0.01337 0.02102 -0.03619 0.02597 30 1PX 0.16568 -0.09695 -0.07294 -0.29751 -0.20502 31 1PY 0.17060 -0.18988 -0.23802 0.23972 0.15572 32 1PZ -0.12961 0.02442 -0.05531 0.24437 0.21222 33 12 H 1S 0.16489 -0.09122 -0.04041 -0.25063 -0.19709 34 13 H 1S 0.02862 -0.08618 -0.13779 0.26777 0.22358 35 14 C 1S -0.00917 0.01530 0.00112 0.03651 0.02877 36 1PX 0.23026 0.09735 -0.23470 -0.02413 -0.00002 37 1PY 0.07235 0.00027 -0.06028 0.49615 -0.25409 38 1PZ -0.15204 -0.02509 0.06397 0.11988 0.00001 39 15 H 1S 0.16313 0.05312 -0.14633 0.25074 -0.14794 40 16 H 1S 0.05228 0.02957 -0.03863 -0.32939 0.17726 41 17 O 1S 0.02887 0.05281 0.02106 -0.02927 0.05315 42 1PX 0.25183 0.07529 0.22693 0.04764 0.06918 43 1PY 0.23794 -0.00313 0.22730 0.07671 0.01328 44 1PZ -0.25282 -0.00931 -0.15548 0.02027 0.00477 45 18 O 1S 0.08853 -0.03235 0.10524 0.03949 -0.00856 46 1PX -0.08795 0.06865 -0.10051 -0.06289 0.09634 47 1PY 0.32467 0.10294 0.38086 0.07614 0.17536 48 1PZ -0.14928 -0.03981 -0.03033 -0.03139 0.11795 49 19 S 1S 0.09141 0.00224 0.09192 0.03213 0.00803 50 1PX 0.13540 -0.02223 0.18445 0.05689 0.03745 51 1PY 0.28497 0.08750 0.27238 0.04219 0.09971 52 1PZ -0.23040 -0.02193 -0.11960 -0.05079 0.07283 53 1D 0 -0.00348 -0.00781 0.00401 -0.00615 0.00150 54 1D+1 -0.00661 -0.00890 -0.00786 0.00510 -0.02510 55 1D-1 0.02886 0.00473 0.02559 0.00101 0.00991 56 1D+2 0.03515 0.01013 0.01428 0.00091 0.00207 57 1D-2 -0.05523 -0.02133 -0.06724 -0.01746 -0.03613 21 22 23 24 25 O O O O O Eigenvalues -- -0.47567 -0.45566 -0.44311 -0.43656 -0.42824 1 1 C 1S -0.00659 -0.06120 -0.02126 0.01247 0.01596 2 1PX 0.06791 0.22235 0.08881 0.27041 0.19406 3 1PY 0.01374 0.13465 0.06480 -0.19160 -0.18190 4 1PZ 0.24444 -0.07165 0.33843 -0.02691 0.08441 5 2 C 1S -0.03451 0.05627 -0.02414 0.04534 -0.01903 6 1PX 0.16454 -0.22092 0.08725 -0.01684 0.05651 7 1PY -0.13979 -0.14702 -0.15620 0.20488 0.26683 8 1PZ 0.23281 0.06223 0.02261 0.20923 0.00521 9 3 H 1S -0.02898 0.01999 -0.05909 0.17331 0.13318 10 4 C 1S -0.01686 -0.01344 0.00761 -0.02559 -0.02742 11 1PX 0.14701 -0.19161 0.25103 -0.17809 0.06355 12 1PY 0.02509 -0.14256 -0.03515 0.11830 0.14406 13 1PZ 0.01931 0.23433 0.15864 0.14051 0.21703 14 5 C 1S 0.02118 0.01083 -0.01651 -0.01207 -0.03129 15 1PX 0.23171 0.22362 -0.10147 0.01191 -0.14076 16 1PY -0.07539 0.19731 0.14743 -0.15101 -0.19018 17 1PZ 0.09549 -0.14533 -0.08402 -0.16108 -0.04639 18 6 C 1S -0.01390 0.03380 -0.01330 -0.00543 0.02032 19 1PX 0.16568 -0.11512 -0.06844 -0.16021 0.05126 20 1PY 0.01852 -0.16841 -0.11891 0.15622 0.15715 21 1PZ 0.18486 0.23226 -0.01500 0.07459 0.01576 22 7 C 1S 0.00514 -0.02592 -0.01687 -0.00028 0.00845 23 1PX 0.11165 0.18757 0.07737 0.07448 0.16578 24 1PY -0.07123 0.14998 0.07246 -0.12929 -0.11670 25 1PZ 0.12581 -0.16360 0.15212 -0.15940 0.07255 26 8 H 1S 0.05024 -0.02596 -0.09215 0.18237 0.12024 27 9 H 1S -0.02321 0.23043 0.09506 -0.04499 -0.11410 28 10 H 1S 0.02169 -0.23007 0.03722 -0.14260 -0.04241 29 11 C 1S -0.00569 0.03384 0.00537 -0.01125 -0.02430 30 1PX 0.17750 -0.21173 0.20912 -0.02490 0.09385 31 1PY -0.08348 -0.10021 -0.12090 0.08772 0.07912 32 1PZ 0.06476 0.17016 0.14644 0.19383 0.16847 33 12 H 1S 0.08033 -0.19092 0.07140 -0.10983 -0.02915 34 13 H 1S -0.08511 0.06098 -0.09325 0.13321 0.07793 35 14 C 1S -0.01324 -0.03215 0.01268 -0.02806 0.00254 36 1PX 0.11344 0.19018 -0.01135 0.13253 -0.04799 37 1PY 0.06232 0.20164 0.04420 -0.13212 -0.14626 38 1PZ 0.20182 -0.08306 0.10203 0.02131 -0.02947 39 15 H 1S 0.06459 0.20033 0.02433 -0.04785 -0.11936 40 16 H 1S -0.07969 -0.08106 -0.06417 0.11545 0.11035 41 17 O 1S 0.06984 -0.00957 -0.03828 -0.01876 -0.02353 42 1PX -0.05056 0.14153 0.22101 -0.28814 0.45815 43 1PY 0.05072 0.10441 0.07383 -0.11935 0.28649 44 1PZ -0.06806 -0.06006 0.55266 0.24855 -0.07655 45 18 O 1S -0.00470 -0.01140 0.00036 0.01465 -0.00120 46 1PX 0.22262 0.06245 -0.04855 -0.09629 0.11352 47 1PY 0.23813 -0.17140 0.12893 0.42045 -0.38850 48 1PZ 0.55288 0.06393 -0.34890 -0.08007 0.07812 49 19 S 1S 0.00174 -0.02118 -0.00670 0.01698 -0.00919 50 1PX 0.08583 -0.00385 0.01577 -0.00962 0.05656 51 1PY 0.08357 -0.05161 -0.00934 0.03342 -0.04270 52 1PZ 0.24664 0.01894 -0.00810 -0.00589 -0.00408 53 1D 0 0.02991 0.00634 -0.08810 -0.02533 -0.00356 54 1D+1 -0.09260 -0.03315 0.05315 0.04841 -0.07083 55 1D-1 0.04420 -0.00327 -0.05123 0.00884 -0.01810 56 1D+2 -0.03703 0.03721 0.03326 -0.08876 0.11305 57 1D-2 -0.04991 0.01089 -0.08395 -0.06937 0.01914 26 27 28 29 30 O O O O V Eigenvalues -- -0.40436 -0.37725 -0.34920 -0.31592 -0.03180 1 1 C 1S 0.00390 -0.00015 -0.02290 -0.00863 -0.02271 2 1PX 0.09370 0.14687 0.08509 -0.10987 -0.11553 3 1PY -0.00347 -0.02024 -0.00610 0.03652 0.05130 4 1PZ 0.16693 0.31426 0.05196 -0.13375 -0.19947 5 2 C 1S -0.00258 0.02460 -0.00325 0.01940 -0.00393 6 1PX 0.20984 -0.17060 -0.02216 0.06593 -0.11550 7 1PY -0.12232 -0.01779 0.01843 -0.05012 0.04021 8 1PZ 0.36844 -0.24831 -0.04607 0.14026 -0.20504 9 3 H 1S -0.02736 -0.00872 -0.00679 0.01626 -0.01190 10 4 C 1S 0.01721 -0.00096 -0.02829 -0.03316 0.03559 11 1PX -0.19637 0.10057 0.01231 0.27149 -0.21107 12 1PY -0.02537 0.01075 -0.00630 0.02572 -0.02090 13 1PZ -0.27336 0.06366 0.05103 0.34981 -0.26774 14 5 C 1S 0.00221 0.04176 -0.01582 0.02366 0.03159 15 1PX -0.00714 -0.18710 -0.01027 -0.26848 -0.31741 16 1PY 0.02597 0.14085 0.02477 0.12021 0.12866 17 1PZ -0.02162 -0.12853 0.00874 -0.21461 -0.25284 18 6 C 1S -0.02677 0.00554 0.00776 -0.00582 0.01216 19 1PX -0.23628 -0.28752 0.16132 -0.33527 0.14121 20 1PY 0.00349 0.01307 -0.02051 0.02384 -0.02558 21 1PZ -0.16344 -0.27008 0.12875 -0.23475 0.08686 22 7 C 1S -0.01811 -0.01942 -0.00239 0.00511 0.00306 23 1PX -0.34274 -0.14892 0.16122 0.16715 0.28696 24 1PY -0.02002 0.00969 0.00267 0.03724 0.02316 25 1PZ -0.26458 -0.09408 0.15165 0.12034 0.26869 26 8 H 1S -0.00709 -0.04987 -0.02833 -0.01344 -0.00478 27 9 H 1S 0.01117 0.01332 0.00570 0.02923 0.01550 28 10 H 1S 0.02404 0.01708 0.00169 -0.02778 0.01293 29 11 C 1S 0.00931 -0.00248 0.00122 -0.00224 0.00871 30 1PX 0.10122 0.24661 0.06218 -0.21402 0.21563 31 1PY -0.05166 -0.07505 -0.02320 0.06090 -0.07151 32 1PZ 0.14713 0.32186 0.11146 -0.33272 0.32558 33 12 H 1S 0.00417 0.02042 -0.01116 0.00853 -0.00642 34 13 H 1S -0.01249 -0.01992 0.00558 -0.00965 0.00169 35 14 C 1S -0.00183 0.00367 -0.00005 0.00839 0.01366 36 1PX 0.20896 -0.16921 -0.04063 0.15631 0.19225 37 1PY -0.07319 0.08320 0.01091 -0.06834 -0.08766 38 1PZ 0.36642 -0.29640 -0.07375 0.29561 0.37613 39 15 H 1S 0.01015 0.01600 -0.00476 0.00001 -0.00475 40 16 H 1S -0.01115 -0.01257 0.00491 -0.00106 -0.00055 41 17 O 1S 0.01189 -0.05737 0.01063 -0.05873 -0.05739 42 1PX 0.16502 -0.19080 0.05204 -0.02935 -0.09720 43 1PY -0.00644 0.01951 -0.45599 -0.04276 0.02708 44 1PZ -0.19590 -0.27093 -0.00058 -0.06555 -0.13173 45 18 O 1S 0.02103 0.00237 0.01986 0.00276 0.00983 46 1PX -0.14522 0.02926 -0.42960 -0.00796 0.03592 47 1PY -0.19792 0.10215 -0.17664 0.00781 0.05243 48 1PZ -0.09792 0.25535 0.11450 0.24003 -0.02938 49 19 S 1S 0.08310 0.02887 0.47516 0.11458 -0.05934 50 1PX 0.06450 -0.03794 0.17104 -0.01141 -0.00168 51 1PY 0.06258 -0.02091 0.25956 0.02305 -0.12680 52 1PZ -0.03392 -0.11499 -0.01228 -0.18035 0.01991 53 1D 0 0.04068 0.04950 0.11255 0.03746 0.00611 54 1D+1 0.03479 -0.04909 0.13737 -0.03302 -0.00829 55 1D-1 -0.01873 0.04262 -0.09744 -0.00514 0.04791 56 1D+2 0.02691 -0.05031 -0.10924 -0.03955 0.01424 57 1D-2 0.07544 0.00579 0.22171 0.03453 -0.00989 31 32 33 34 35 V V V V V Eigenvalues -- -0.01515 0.01498 0.02657 0.04643 0.08218 1 1 C 1S -0.02677 -0.00705 -0.02898 -0.01559 0.00870 2 1PX 0.06248 -0.10169 0.16628 0.23766 -0.24769 3 1PY -0.00293 0.02536 -0.03345 -0.04781 0.08199 4 1PZ 0.01612 -0.19380 0.20739 0.36587 -0.25815 5 2 C 1S 0.01623 0.01789 -0.00234 -0.00104 -0.01085 6 1PX 0.01115 0.00260 0.21510 -0.13167 0.19596 7 1PY -0.03230 -0.04300 -0.08560 0.06805 -0.03782 8 1PZ 0.04707 0.03299 0.37436 -0.22660 0.35491 9 3 H 1S -0.00979 -0.00559 -0.00473 -0.00953 -0.01055 10 4 C 1S -0.03393 -0.00770 0.05402 -0.00321 -0.05816 11 1PX 0.08343 -0.01082 -0.28147 0.03430 0.14101 12 1PY 0.01589 -0.00449 -0.03215 -0.00788 0.02540 13 1PZ 0.09520 -0.00464 -0.35459 0.04947 0.24195 14 5 C 1S 0.00215 -0.00740 0.03134 0.02676 0.02654 15 1PX 0.02056 0.13028 -0.24106 -0.22176 -0.26001 16 1PY -0.01471 -0.06939 0.09774 0.10695 0.12089 17 1PZ 0.02557 0.11736 -0.18254 -0.20350 -0.19942 18 6 C 1S -0.00912 -0.01322 -0.02286 0.02760 0.01054 19 1PX -0.18582 -0.23505 -0.01570 0.27885 0.22751 20 1PY 0.01177 0.02402 -0.00986 -0.02297 0.00166 21 1PZ -0.16500 -0.17773 0.01468 0.20119 0.23693 22 7 C 1S -0.01449 0.02505 -0.00900 -0.02880 -0.01609 23 1PX 0.16312 0.14573 0.27650 -0.19520 -0.23309 24 1PY -0.02262 0.00685 0.00265 -0.01203 0.04617 25 1PZ 0.16310 0.11262 0.26445 -0.15267 -0.18814 26 8 H 1S 0.00170 0.00269 0.01588 0.01205 0.03856 27 9 H 1S -0.00107 -0.00015 0.02299 -0.00104 0.01210 28 10 H 1S -0.00455 -0.01281 0.01625 0.01534 -0.01362 29 11 C 1S 0.00269 -0.00112 0.01912 0.00045 -0.00854 30 1PX -0.04024 0.12711 -0.15685 -0.19277 0.13045 31 1PY 0.00653 -0.03669 0.01904 0.05463 -0.02526 32 1PZ -0.05331 0.18618 -0.20632 -0.28197 0.18707 33 12 H 1S -0.00718 -0.00285 -0.00905 0.00128 0.01570 34 13 H 1S 0.00220 0.00469 -0.00092 -0.00623 -0.01176 35 14 C 1S -0.00680 -0.00869 0.00761 0.00759 0.02027 36 1PX -0.02749 -0.00784 -0.20988 0.10000 -0.14734 37 1PY 0.01540 0.00707 0.08390 -0.04380 0.05520 38 1PZ -0.07002 -0.03685 -0.35360 0.19269 -0.20351 39 15 H 1S 0.00530 0.00960 -0.00597 -0.00654 -0.01222 40 16 H 1S -0.00172 -0.00561 0.00335 0.00383 0.00919 41 17 O 1S -0.00021 0.10620 -0.01527 0.01947 -0.07741 42 1PX -0.08193 -0.30009 -0.05161 -0.25397 -0.06258 43 1PY 0.04498 0.03969 0.04289 0.03840 -0.10654 44 1PZ -0.35439 0.15884 0.00487 -0.03476 -0.09000 45 18 O 1S -0.00359 0.09403 0.01583 0.06157 0.07865 46 1PX -0.12562 0.20207 0.05548 0.09929 0.12379 47 1PY 0.05960 -0.31545 -0.02835 -0.15159 0.02697 48 1PZ -0.35849 -0.06408 0.03326 -0.10386 -0.07837 49 19 S 1S 0.02886 -0.15608 -0.05682 -0.08217 -0.00670 50 1PX 0.20800 0.30909 -0.00130 0.24793 0.29769 51 1PY -0.09863 0.54765 0.02182 0.27073 -0.10353 52 1PZ 0.70945 -0.07934 -0.12033 0.08222 0.00557 53 1D 0 -0.01551 -0.13248 -0.00140 -0.07438 -0.02437 54 1D+1 0.04756 -0.08914 -0.02087 -0.06353 -0.05185 55 1D-1 0.06076 0.02752 0.02867 0.04946 -0.00052 56 1D+2 0.02099 0.03251 0.01065 0.01274 0.10329 57 1D-2 0.01451 -0.03474 -0.01934 -0.02649 0.03269 36 37 38 39 40 V V V V V Eigenvalues -- 0.09995 0.13354 0.13559 0.14947 0.16373 1 1 C 1S -0.00855 -0.21976 0.08413 -0.40317 -0.03390 2 1PX 0.12628 0.15986 0.37965 0.15594 0.18563 3 1PY -0.04932 0.28103 -0.32064 0.24619 -0.03531 4 1PZ 0.09121 -0.06853 -0.36691 -0.08780 -0.10029 5 2 C 1S -0.01351 -0.07045 -0.23597 0.40647 0.05064 6 1PX -0.04730 0.20931 0.25330 -0.24055 -0.09991 7 1PY -0.00877 0.51694 -0.32905 -0.03056 -0.19524 8 1PZ -0.12813 -0.00822 -0.16182 0.16066 -0.01850 9 3 H 1S 0.02657 -0.06943 0.15741 0.03072 -0.16699 10 4 C 1S 0.02591 0.11187 0.12238 0.14958 0.02678 11 1PX -0.04008 0.22704 0.29406 0.30312 0.14356 12 1PY -0.01059 0.11623 -0.03697 0.04511 0.24868 13 1PZ -0.07736 -0.18080 -0.15091 -0.19061 -0.14808 14 5 C 1S -0.02208 0.22206 0.03827 -0.23646 -0.07366 15 1PX 0.16142 0.26077 0.03779 -0.16414 -0.18286 16 1PY -0.07110 0.36441 0.04169 -0.26354 -0.09490 17 1PZ 0.12622 -0.05476 -0.14829 0.00561 0.21175 18 6 C 1S -0.01570 -0.00286 -0.01651 -0.07681 0.16278 19 1PX -0.09312 -0.02189 0.11418 0.10604 -0.19690 20 1PY -0.00860 0.08839 -0.08303 -0.20169 0.37715 21 1PZ -0.09071 -0.02795 -0.07939 -0.08894 0.29638 22 7 C 1S 0.00431 -0.00192 0.01293 0.12322 -0.13585 23 1PX 0.07420 0.03276 0.02666 0.09656 -0.10213 24 1PY -0.03031 0.15061 -0.08271 -0.12398 0.54134 25 1PZ 0.05882 -0.03913 -0.11325 -0.17505 0.09574 26 8 H 1S -0.03852 0.05358 -0.13166 0.01539 0.16678 27 9 H 1S -0.00733 0.14889 0.01949 -0.07913 0.03056 28 10 H 1S 0.00904 0.08922 0.12775 0.12676 -0.00563 29 11 C 1S 0.00436 -0.04881 -0.02142 0.06833 -0.01000 30 1PX -0.04899 0.07393 0.08523 -0.00784 0.03456 31 1PY 0.00569 0.11186 -0.03954 -0.03135 0.01094 32 1PZ -0.07364 -0.02488 -0.04452 0.01354 -0.03668 33 12 H 1S -0.01319 -0.06879 -0.14644 -0.06035 -0.06670 34 13 H 1S 0.01215 -0.03154 0.17573 -0.05780 0.04405 35 14 C 1S -0.01082 -0.04042 -0.02823 -0.08316 -0.00106 36 1PX 0.04934 0.08766 0.08160 0.03101 -0.01765 37 1PY -0.01854 0.09018 -0.04722 -0.00107 -0.05003 38 1PZ 0.05272 -0.02504 -0.08453 -0.03120 0.01152 39 15 H 1S 0.00632 -0.16857 0.01628 0.06550 0.07781 40 16 H 1S -0.00990 0.13183 -0.12635 0.06117 -0.05212 41 17 O 1S -0.15121 -0.00016 0.00370 -0.00016 0.00025 42 1PX 0.07771 -0.01014 -0.01336 0.01034 0.01116 43 1PY -0.33863 -0.00288 0.02000 0.00024 -0.00247 44 1PZ -0.01830 -0.00363 -0.00367 0.00939 0.00198 45 18 O 1S 0.16220 0.00269 -0.00674 -0.00027 -0.00021 46 1PX 0.28945 0.00681 -0.01003 0.00195 0.00001 47 1PY 0.12953 -0.00061 -0.00794 0.00161 0.00436 48 1PZ -0.04988 0.00023 0.00432 0.00731 0.00106 49 19 S 1S 0.00952 -0.00414 -0.00388 0.00021 0.00192 50 1PX 0.53102 0.00487 -0.02532 -0.00581 -0.00140 51 1PY -0.37705 0.00123 0.02013 -0.00309 -0.00852 52 1PZ -0.24658 -0.00530 0.00625 -0.01214 -0.00100 53 1D 0 0.01216 -0.00019 -0.00320 0.00180 0.00155 54 1D+1 -0.05539 0.00088 0.00221 0.00417 0.00313 55 1D-1 -0.08619 0.00341 0.00864 -0.00504 -0.00192 56 1D+2 0.26859 -0.00093 -0.01399 0.00291 0.00412 57 1D-2 0.11773 0.00326 -0.01054 -0.00165 0.00459 41 42 43 44 45 V V V V V Eigenvalues -- 0.17447 0.18764 0.19473 0.20401 0.20954 1 1 C 1S 0.21221 0.17095 0.11043 0.31659 0.06532 2 1PX -0.05558 0.12685 0.03566 0.20933 0.01881 3 1PY 0.04987 0.13599 0.14036 0.37730 0.09033 4 1PZ 0.08119 -0.03146 -0.00586 -0.08385 0.00684 5 2 C 1S 0.07953 -0.14941 0.34901 -0.09558 0.13122 6 1PX 0.05561 -0.13037 0.31139 -0.16116 0.17317 7 1PY -0.07696 -0.00803 -0.04325 -0.04162 0.01798 8 1PZ -0.02649 0.05584 -0.17133 0.09835 -0.11890 9 3 H 1S -0.05239 0.02526 -0.23504 -0.04293 0.40893 10 4 C 1S -0.34261 -0.16573 0.18486 0.16542 -0.22014 11 1PX -0.07158 0.05958 -0.07428 -0.08013 0.08794 12 1PY 0.36588 0.20999 0.04140 -0.17557 -0.23327 13 1PZ -0.04844 -0.10412 0.07209 0.09072 -0.09695 14 5 C 1S -0.25594 0.32251 0.08378 -0.11650 -0.04805 15 1PX 0.16302 -0.14828 -0.03736 0.04948 -0.14213 16 1PY -0.04559 -0.08962 -0.12940 0.01065 0.20814 17 1PZ -0.27027 0.16122 -0.06701 -0.06160 0.26584 18 6 C 1S 0.13425 -0.33007 0.11849 0.15157 -0.17884 19 1PX 0.24047 -0.11911 -0.03238 0.01323 -0.05374 20 1PY 0.04529 -0.22276 -0.06198 0.00570 -0.01527 21 1PZ -0.30439 0.17219 0.05625 -0.04324 0.07652 22 7 C 1S 0.25981 0.43362 0.07260 -0.25080 0.01914 23 1PX 0.18840 0.03330 -0.17380 0.01197 0.02623 24 1PY 0.29049 0.03271 -0.06345 -0.12072 0.00031 25 1PZ -0.19920 -0.06512 0.19473 0.01796 -0.02759 26 8 H 1S -0.01941 -0.22014 -0.18898 0.05518 0.34090 27 9 H 1S 0.15235 -0.01169 -0.19157 -0.10879 0.08404 28 10 H 1S 0.08624 -0.28009 -0.30006 0.17498 0.01187 29 11 C 1S -0.11144 -0.13134 -0.05535 -0.17977 -0.06696 30 1PX 0.00678 0.10890 0.06905 0.22526 -0.12201 31 1PY 0.14416 0.20132 0.16744 0.45694 0.17250 32 1PZ 0.00803 -0.04998 -0.01457 -0.06933 0.11516 33 12 H 1S 0.09090 -0.03884 -0.02793 -0.13672 0.19679 34 13 H 1S -0.05101 -0.01118 -0.06287 -0.12627 -0.19493 35 14 C 1S -0.07089 0.12280 -0.20406 0.05873 -0.07407 36 1PX 0.06620 -0.15419 0.40373 -0.19068 0.16088 37 1PY -0.06255 0.01231 -0.04709 -0.09488 -0.25110 38 1PZ -0.06057 0.09434 -0.24566 0.07951 -0.14094 39 15 H 1S 0.06488 0.00433 -0.07816 0.16773 0.12446 40 16 H 1S -0.05908 0.00975 -0.09508 -0.04712 -0.25802 41 17 O 1S -0.00265 -0.00034 0.00073 -0.00036 -0.00025 42 1PX 0.00488 -0.00408 0.00535 0.00209 0.00051 43 1PY -0.00675 0.00335 0.00329 -0.00056 0.00156 44 1PZ 0.00679 -0.01006 0.00608 0.00570 -0.00663 45 18 O 1S 0.00174 -0.00052 0.00016 0.00080 -0.00073 46 1PX -0.00063 -0.00299 -0.00046 0.00279 -0.00127 47 1PY 0.00123 -0.00057 0.00036 0.00041 -0.00017 48 1PZ -0.00480 -0.00219 0.00190 0.00117 -0.00173 49 19 S 1S 0.00480 0.00229 0.00393 -0.00060 -0.00201 50 1PX 0.01362 0.00187 0.00113 -0.00006 -0.00157 51 1PY -0.00481 -0.00009 -0.00347 -0.00132 0.00100 52 1PZ 0.00765 0.00934 -0.00188 -0.00749 0.00284 53 1D 0 -0.00818 -0.00187 0.00090 0.00518 0.00244 54 1D+1 -0.00683 -0.00775 -0.00547 0.00181 0.00301 55 1D-1 -0.00481 0.00866 0.00548 -0.00416 -0.00593 56 1D+2 -0.00021 -0.00430 -0.00022 0.00138 0.00175 57 1D-2 0.00322 0.00136 -0.00280 -0.00201 -0.00024 46 47 48 49 50 V V V V V Eigenvalues -- 0.21114 0.21289 0.21718 0.22095 0.22253 1 1 C 1S 0.10102 -0.13676 -0.01523 0.09753 0.03053 2 1PX -0.01128 0.05181 0.09101 0.09020 -0.11695 3 1PY 0.06605 -0.03910 0.02302 -0.06345 0.18376 4 1PZ 0.02917 -0.04506 -0.06114 -0.07166 0.11443 5 2 C 1S 0.02937 -0.11493 -0.02126 -0.03980 0.14788 6 1PX -0.03761 -0.04505 -0.01124 0.12717 0.10213 7 1PY -0.13775 0.12625 -0.04040 -0.12251 0.10732 8 1PZ -0.01532 0.06430 0.01397 -0.10954 -0.03589 9 3 H 1S 0.16689 -0.17451 0.34239 -0.27593 0.15909 10 4 C 1S -0.10830 0.17948 -0.10327 0.13328 -0.14617 11 1PX 0.01962 0.04737 0.15877 -0.07580 -0.02800 12 1PY -0.08494 0.08615 -0.23356 0.18395 -0.11630 13 1PZ -0.03815 -0.01513 -0.14071 0.07414 -0.00182 14 5 C 1S -0.29954 -0.13282 0.01245 -0.06572 0.11597 15 1PX -0.03225 0.10050 0.08924 -0.08424 -0.02419 16 1PY 0.18097 0.17885 -0.14519 0.21159 -0.07082 17 1PZ 0.09304 -0.05173 -0.18650 0.17423 0.00178 18 6 C 1S 0.03548 0.03318 0.19074 -0.04130 -0.01870 19 1PX 0.08548 0.12674 0.03547 -0.06299 -0.05505 20 1PY -0.04109 -0.01485 0.13814 -0.22928 0.03147 21 1PZ -0.12036 -0.17108 -0.03029 0.04896 0.07910 22 7 C 1S 0.16761 0.21317 0.00450 0.03273 -0.07910 23 1PX -0.12577 -0.20991 -0.19308 0.11161 0.05754 24 1PY -0.02238 -0.10278 0.11991 -0.08703 0.05238 25 1PZ 0.14249 0.22035 0.21064 -0.12138 -0.05390 26 8 H 1S 0.38837 0.17510 -0.21995 0.26595 -0.12428 27 9 H 1S 0.00383 0.06317 -0.00889 -0.18770 -0.00226 28 10 H 1S -0.28145 -0.40436 -0.23592 0.11305 0.11337 29 11 C 1S 0.00302 -0.02307 -0.07977 -0.21020 -0.26908 30 1PX 0.26950 -0.04356 -0.17669 -0.15682 0.23631 31 1PY -0.02622 -0.12182 0.10374 0.00539 -0.25863 32 1PZ -0.19355 0.00647 0.14088 0.10558 -0.21552 33 12 H 1S -0.30216 0.03196 0.24376 0.30235 -0.10095 34 13 H 1S 0.18645 0.10409 -0.14738 0.06269 0.53498 35 14 C 1S 0.03177 -0.04132 -0.23304 -0.31629 -0.29171 36 1PX 0.08628 -0.22155 -0.14370 -0.07154 -0.04473 37 1PY 0.31148 -0.35233 0.18009 0.17509 -0.14579 38 1PZ 0.02716 0.04002 0.11915 0.08605 -0.00824 39 15 H 1S -0.27805 0.41211 0.10971 0.12019 0.32034 40 16 H 1S 0.20523 -0.18880 0.39058 0.39330 0.10073 41 17 O 1S -0.00163 -0.00173 0.00100 -0.00170 0.00086 42 1PX 0.00408 -0.00095 -0.00176 0.00065 -0.00056 43 1PY -0.00314 -0.00225 0.00051 0.00000 0.00138 44 1PZ 0.00451 0.00545 0.00185 0.00080 -0.00361 45 18 O 1S 0.00019 0.00093 -0.00057 0.00060 -0.00030 46 1PX 0.00043 0.00310 -0.00113 0.00178 -0.00162 47 1PY 0.00109 0.00109 -0.00174 0.00158 -0.00064 48 1PZ 0.00161 0.00470 -0.00030 0.00137 -0.00337 49 19 S 1S 0.00092 0.00022 -0.00089 0.00050 -0.00055 50 1PX 0.00031 -0.00150 -0.00101 -0.00017 0.00193 51 1PY -0.00207 -0.00188 0.00104 -0.00226 0.00015 52 1PZ -0.00208 -0.00681 0.00207 -0.00330 0.00494 53 1D 0 -0.00125 -0.00063 -0.00500 0.00323 -0.00054 54 1D+1 0.00315 0.00325 0.00264 -0.00131 -0.00342 55 1D-1 -0.00789 0.00140 0.00111 0.00053 0.00043 56 1D+2 0.00248 0.00021 -0.00108 0.00000 -0.00108 57 1D-2 0.00302 0.00414 -0.00255 0.00250 -0.00167 51 52 53 54 55 V V V V V Eigenvalues -- 0.22721 0.23425 0.27792 0.28783 0.29291 1 1 C 1S 0.06499 -0.02189 0.00140 0.00259 0.00151 2 1PX 0.02754 -0.12792 0.00037 0.00198 -0.00542 3 1PY 0.01689 -0.17798 -0.00084 0.00199 -0.00125 4 1PZ -0.02317 0.05584 0.00093 0.00483 -0.00282 5 2 C 1S 0.08107 -0.00875 0.00109 0.00193 -0.00044 6 1PX 0.03739 0.14159 0.00326 0.00047 0.00041 7 1PY -0.10458 0.03048 -0.00228 -0.00109 0.00019 8 1PZ -0.05612 -0.07914 0.00193 -0.00098 -0.00049 9 3 H 1S -0.13785 0.03285 0.00024 0.00093 0.00068 10 4 C 1S 0.14734 -0.09682 0.00048 -0.01121 -0.01582 11 1PX -0.07387 -0.02401 0.00004 0.01158 0.01951 12 1PY -0.01006 0.05478 -0.00285 -0.00064 0.01020 13 1PZ 0.09567 0.00647 0.00331 0.02537 0.02173 14 5 C 1S 0.01575 0.05549 0.00728 -0.00436 0.00511 15 1PX -0.11231 0.00109 -0.01501 0.00617 -0.00558 16 1PY -0.11593 0.06730 -0.00156 -0.00392 0.00141 17 1PZ 0.08691 0.02537 -0.01391 0.00558 -0.01347 18 6 C 1S -0.41929 0.02190 -0.00112 -0.00058 0.00409 19 1PX 0.15209 -0.05089 0.00309 -0.00088 0.00118 20 1PY 0.36144 -0.09133 0.00041 0.00146 -0.00278 21 1PZ -0.10119 0.05053 0.00161 -0.00218 0.00042 22 7 C 1S -0.04866 0.03591 -0.00073 0.00159 0.00430 23 1PX -0.02844 0.04901 -0.00209 -0.00579 0.00029 24 1PY -0.19073 0.05251 -0.00166 0.00006 0.00399 25 1PZ 0.02053 -0.05563 -0.00236 -0.01093 0.00200 26 8 H 1S -0.04054 0.00893 -0.00035 0.00090 -0.00081 27 9 H 1S 0.65095 -0.10881 0.00178 0.00154 -0.00345 28 10 H 1S -0.00920 0.03442 0.00069 0.00194 -0.00341 29 11 C 1S 0.02322 0.48747 0.00074 -0.00112 0.00070 30 1PX 0.03056 0.12542 0.00017 0.00012 0.00095 31 1PY 0.08374 0.12065 0.00111 0.00216 -0.00070 32 1PZ -0.00331 -0.05920 -0.00063 -0.00252 0.00040 33 12 H 1S -0.05303 -0.47102 -0.00087 -0.00053 -0.00061 34 13 H 1S -0.06047 -0.34797 -0.00099 -0.00018 -0.00006 35 14 C 1S -0.16042 -0.29888 -0.00129 -0.00106 -0.00048 36 1PX 0.00830 -0.10519 0.00029 0.00116 -0.00036 37 1PY 0.07270 -0.06032 0.00038 0.00033 0.00001 38 1PZ 0.01579 0.04630 -0.00169 -0.00087 0.00038 39 15 H 1S 0.06194 0.32594 0.00027 -0.00007 0.00048 40 16 H 1S 0.16523 0.18781 0.00050 0.00016 0.00056 41 17 O 1S -0.00077 -0.00008 0.06251 0.00284 0.05072 42 1PX 0.00202 -0.00216 -0.01259 0.01622 -0.08541 43 1PY 0.00335 -0.00066 0.22399 0.00102 0.10148 44 1PZ -0.00341 -0.00252 0.03954 0.05502 0.06886 45 18 O 1S -0.00029 -0.00039 0.06505 0.00227 0.04737 46 1PX -0.00010 -0.00186 0.19927 0.03007 0.11177 47 1PY 0.00034 -0.00086 0.10975 -0.00527 -0.02529 48 1PZ 0.00154 -0.00165 -0.05739 0.07985 -0.06708 49 19 S 1S -0.00029 0.00096 -0.11577 -0.00144 -0.07530 50 1PX -0.00284 0.00163 0.00907 -0.00790 0.03489 51 1PY 0.00052 0.00193 0.00839 0.01013 0.06310 52 1PZ -0.00395 0.00423 0.00706 -0.03915 0.01133 53 1D 0 0.00857 -0.00380 -0.00018 -0.10149 0.91359 54 1D+1 -0.00141 -0.00299 0.16696 0.54242 0.27097 55 1D-1 -0.00097 0.00198 -0.20476 0.76084 -0.09050 56 1D+2 0.00240 -0.00148 -0.35978 0.25916 0.12535 57 1D-2 -0.00497 -0.00050 0.81946 0.18945 -0.10323 56 57 V V Eigenvalues -- 0.29913 0.32995 1 1 C 1S 0.00161 0.00061 2 1PX 0.00211 0.00209 3 1PY 0.00128 -0.00008 4 1PZ 0.00358 0.00100 5 2 C 1S -0.00003 0.00077 6 1PX 0.00243 -0.00213 7 1PY 0.00018 0.00033 8 1PZ 0.00039 -0.00230 9 3 H 1S -0.00436 -0.00074 10 4 C 1S -0.00279 0.00075 11 1PX -0.00184 -0.00006 12 1PY 0.00928 0.00012 13 1PZ 0.00934 -0.00049 14 5 C 1S 0.01351 0.01143 15 1PX -0.02020 -0.01628 16 1PY 0.00672 0.00814 17 1PZ -0.01687 -0.02063 18 6 C 1S -0.00088 0.00134 19 1PX 0.00125 0.00285 20 1PY -0.00190 -0.00041 21 1PZ 0.00295 0.00122 22 7 C 1S 0.00224 0.00045 23 1PX 0.00054 0.00030 24 1PY 0.00085 -0.00030 25 1PZ 0.00125 -0.00124 26 8 H 1S -0.00362 0.00093 27 9 H 1S -0.00036 -0.00001 28 10 H 1S -0.00194 -0.00008 29 11 C 1S -0.00114 -0.00024 30 1PX -0.00010 -0.00018 31 1PY 0.00132 0.00049 32 1PZ -0.00180 -0.00030 33 12 H 1S -0.00014 0.00003 34 13 H 1S 0.00027 -0.00008 35 14 C 1S -0.00092 -0.00011 36 1PX 0.00018 -0.00026 37 1PY -0.00043 -0.00020 38 1PZ -0.00003 0.00091 39 15 H 1S 0.00057 0.00038 40 16 H 1S 0.00044 0.00046 41 17 O 1S 0.01055 0.08094 42 1PX -0.05517 -0.15754 43 1PY 0.05055 0.11242 44 1PZ -0.12092 0.05741 45 18 O 1S 0.01637 -0.10222 46 1PX 0.07910 -0.20199 47 1PY -0.02194 0.09846 48 1PZ 0.12058 0.07536 49 19 S 1S -0.02178 0.01295 50 1PX 0.01539 -0.17643 51 1PY 0.00897 0.10213 52 1PZ -0.00260 0.06580 53 1D 0 -0.31483 -0.03412 54 1D+1 0.70686 -0.19210 55 1D-1 -0.53102 -0.22353 56 1D+2 0.11888 0.79646 57 1D-2 -0.24747 0.34162 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08633 2 1PX 0.00182 0.93563 3 1PY -0.01112 0.00320 0.94627 4 1PZ -0.00531 0.00772 -0.00099 0.94047 5 2 C 1S 0.27406 0.16456 -0.40251 -0.18340 1.09845 6 1PX -0.15501 0.04437 0.19548 0.15833 -0.01666 7 1PY 0.40423 0.21602 -0.45685 -0.27856 0.00250 8 1PZ 0.18358 0.17017 -0.26514 0.08234 0.01132 9 3 H 1S -0.01290 0.01625 0.01188 -0.00510 0.04029 10 4 C 1S 0.26793 -0.38986 -0.03761 0.25249 -0.01261 11 1PX 0.38523 -0.36351 -0.05328 0.42682 -0.02053 12 1PY 0.02154 -0.04087 0.08471 0.02876 0.00647 13 1PZ -0.28149 0.43646 0.03159 -0.04355 0.02262 14 5 C 1S -0.01073 -0.00651 0.01398 0.00653 0.26507 15 1PX -0.01519 0.00533 0.02617 0.00385 0.24593 16 1PY -0.02241 -0.02336 0.02225 0.01734 0.40051 17 1PZ -0.00412 0.00048 0.00164 0.00176 -0.08208 18 6 C 1S -0.02096 0.00985 0.01132 -0.00828 -0.00413 19 1PX -0.00472 -0.00755 -0.00192 -0.04884 -0.02026 20 1PY -0.01660 0.01739 0.00497 -0.00264 -0.01100 21 1PZ -0.00364 0.01361 -0.00992 -0.04251 0.01298 22 7 C 1S -0.00158 0.00438 0.00068 0.00085 -0.02285 23 1PX -0.00132 -0.00033 -0.01887 0.01252 -0.01638 24 1PY -0.00790 0.01657 0.00242 -0.00210 0.00590 25 1PZ 0.02042 -0.03123 -0.00325 0.01319 0.00510 26 8 H 1S 0.03918 0.02254 -0.04976 -0.02092 -0.02125 27 9 H 1S 0.00520 -0.00399 -0.00313 0.00508 0.04706 28 10 H 1S 0.04741 -0.06151 -0.00678 0.03192 0.00462 29 11 C 1S 0.33185 0.22189 0.43823 -0.07687 -0.01240 30 1PX -0.23074 0.23796 -0.35616 0.41282 -0.00780 31 1PY -0.46340 -0.35795 -0.41870 -0.00285 0.02764 32 1PZ 0.07562 0.40905 -0.00604 0.64687 0.00733 33 12 H 1S -0.00806 0.01066 -0.01609 -0.00721 -0.01737 34 13 H 1S -0.00780 -0.01599 0.00016 0.01381 0.05370 35 14 C 1S -0.01174 -0.00810 0.01075 0.00599 0.33122 36 1PX 0.01388 0.00757 -0.02405 -0.00322 -0.44736 37 1PY -0.02306 -0.00178 0.02325 0.00246 0.04276 38 1PZ -0.00982 0.00485 0.01102 0.01492 0.26479 39 15 H 1S -0.01752 -0.00909 0.02066 0.00981 -0.00675 40 16 H 1S 0.05373 0.02895 -0.06407 -0.03085 -0.00874 41 17 O 1S -0.00231 0.00172 0.00185 0.00055 -0.00916 42 1PX -0.01889 0.01983 0.00393 0.00063 -0.01069 43 1PY -0.00127 -0.00586 -0.00091 0.00019 -0.00735 44 1PZ -0.01832 0.02064 0.00652 0.00102 -0.01092 45 18 O 1S 0.00676 -0.00970 -0.00173 -0.00455 0.00077 46 1PX 0.01225 -0.00773 -0.00465 0.00721 0.00424 47 1PY -0.00206 0.00573 -0.00230 0.00476 0.00729 48 1PZ -0.01495 0.02673 0.00354 0.01088 0.00753 49 19 S 1S -0.01236 0.00618 0.00327 -0.01039 -0.00093 50 1PX 0.02210 -0.04407 -0.00528 -0.03346 -0.00510 51 1PY -0.00066 -0.00786 0.00775 -0.01426 -0.01417 52 1PZ 0.01390 -0.02812 -0.00477 -0.01069 -0.01641 53 1D 0 -0.00501 0.00625 0.00081 0.00137 0.00216 54 1D+1 0.00120 -0.00776 -0.00053 -0.00440 -0.00179 55 1D-1 0.00566 -0.00961 -0.00149 -0.00128 0.00314 56 1D+2 0.00826 -0.01383 -0.00316 -0.00420 -0.00452 57 1D-2 -0.00030 -0.00230 0.00149 -0.00493 0.00133 6 7 8 9 10 6 1PX 0.96363 7 1PY -0.00214 0.96521 8 1PZ 0.00230 -0.00441 0.96824 9 3 H 1S -0.01904 0.05089 0.02191 0.83119 10 4 C 1S 0.00610 -0.01598 -0.00612 0.56488 1.11983 11 1PX 0.01108 -0.03467 -0.01078 -0.30688 -0.03808 12 1PY 0.00788 0.01258 -0.00382 0.68194 0.05938 13 1PZ -0.00848 0.02325 0.00734 0.27931 -0.00631 14 5 C 1S -0.27113 -0.37130 0.06936 0.01029 -0.02462 15 1PX -0.08093 -0.35342 0.14755 -0.01072 0.02468 16 1PY -0.38661 -0.40428 0.06684 0.00731 -0.02107 17 1PZ 0.14029 0.08075 0.14844 -0.00563 0.00943 18 6 C 1S 0.00515 0.00743 -0.00010 0.04617 0.00045 19 1PX 0.01736 0.01979 0.01509 -0.01871 -0.00012 20 1PY 0.00584 0.01610 0.00997 0.05949 -0.01225 21 1PZ -0.01899 -0.02173 0.00786 0.02762 0.00270 22 7 C 1S 0.01499 0.00419 -0.00986 -0.01331 0.30221 23 1PX -0.00511 0.03062 -0.03168 0.00691 0.11857 24 1PY -0.01279 -0.02053 -0.00663 -0.00498 0.43340 25 1PZ -0.01749 0.02182 -0.02216 0.01898 -0.23038 26 8 H 1S 0.02192 0.02536 -0.01571 0.00963 0.00974 27 9 H 1S -0.04491 -0.05418 0.00553 -0.01018 0.03913 28 10 H 1S -0.00315 -0.00342 0.00395 -0.01444 -0.02168 29 11 C 1S 0.00264 -0.01635 -0.00468 -0.00972 -0.01955 30 1PX 0.00569 0.00453 0.00456 0.00251 0.03108 31 1PY -0.01941 0.02836 0.01864 0.00939 0.00300 32 1PZ -0.00189 0.00595 0.01001 0.00336 -0.01236 33 12 H 1S 0.00778 -0.02170 -0.00895 0.00468 0.05560 34 13 H 1S -0.02334 0.06765 0.02826 0.01752 -0.01961 35 14 C 1S 0.42579 -0.03187 -0.25502 -0.00636 0.01896 36 1PX -0.21893 -0.03036 0.65425 0.00961 -0.02932 37 1PY -0.02749 0.15895 -0.16531 -0.00419 0.00802 38 1PZ 0.64946 -0.15336 0.52864 -0.00046 0.00327 39 15 H 1S -0.00636 0.01475 0.00911 -0.00322 0.00475 40 16 H 1S -0.01363 -0.01420 0.00261 0.00958 -0.00790 41 17 O 1S 0.01174 0.00181 0.00726 0.00356 0.00622 42 1PX -0.01777 0.00925 -0.03001 -0.00904 -0.01212 43 1PY -0.00611 0.00774 -0.01421 0.01146 -0.00289 44 1PZ 0.00704 0.00531 0.00423 -0.00035 -0.02817 45 18 O 1S -0.00287 0.00353 -0.00300 -0.00012 0.00253 46 1PX -0.00669 0.00453 -0.00346 -0.00118 -0.01408 47 1PY -0.00809 -0.00898 0.00063 -0.00392 -0.00705 48 1PZ -0.01160 -0.00971 -0.00412 -0.00371 -0.04647 49 19 S 1S -0.00413 -0.00230 -0.00393 0.00043 0.00921 50 1PX -0.00235 0.01706 -0.00888 0.00024 0.04704 51 1PY 0.02480 0.01000 0.01119 0.01069 0.01607 52 1PZ 0.02796 0.00887 0.01432 0.01358 0.09465 53 1D 0 -0.00208 -0.00479 0.00054 -0.00040 0.00526 54 1D+1 0.00415 -0.00105 0.00364 -0.00194 0.01854 55 1D-1 -0.00505 -0.00172 -0.00271 0.00795 0.00825 56 1D+2 0.00039 0.00878 -0.00413 -0.00357 0.00783 57 1D-2 0.00050 -0.00134 0.00133 -0.00171 0.00429 11 12 13 14 15 11 1PX 1.05341 12 1PY -0.02903 1.06784 13 1PZ 0.04204 0.03468 1.07880 14 5 C 1S 0.00955 0.01543 0.02453 1.12501 15 1PX -0.15633 -0.02775 -0.16820 0.03411 0.87624 16 1PY 0.04654 0.00537 0.07814 -0.05595 0.01127 17 1PZ -0.10613 -0.00511 -0.14145 -0.02941 -0.08662 18 6 C 1S -0.00335 0.01390 0.00285 0.30283 -0.27876 19 1PX -0.04290 -0.01403 -0.05442 0.27283 0.25083 20 1PY 0.00796 0.03101 -0.01641 0.03710 -0.07292 21 1PZ -0.03727 0.01260 -0.03227 -0.42589 0.65885 22 7 C 1S -0.11696 -0.44047 0.19762 0.00309 -0.00254 23 1PX 0.37707 -0.15739 0.46172 -0.01405 0.03972 24 1PY -0.15413 -0.45931 0.27908 -0.00103 -0.00641 25 1PZ 0.37044 0.27496 0.35227 -0.00488 0.04363 26 8 H 1S -0.00214 -0.00299 -0.00605 0.57123 0.16674 27 9 H 1S -0.00246 -0.05031 0.03695 -0.01676 0.00632 28 10 H 1S 0.00296 0.02175 -0.00808 0.03998 -0.02031 29 11 C 1S -0.00536 -0.01344 0.00747 0.01926 0.02191 30 1PX 0.00126 -0.00070 -0.04390 -0.01209 0.02057 31 1PY 0.01933 -0.00323 -0.01252 -0.02554 -0.03899 32 1PZ -0.02883 0.00269 -0.02469 -0.00074 0.05308 33 12 H 1S 0.05902 0.01085 -0.04478 0.00470 0.00028 34 13 H 1S -0.01979 -0.00052 0.01225 -0.00760 -0.00646 35 14 C 1S 0.03128 0.00036 -0.01426 -0.01930 -0.00569 36 1PX -0.02043 0.00140 0.04272 0.01808 0.01873 37 1PY -0.00267 -0.00052 -0.01645 0.02606 -0.00833 38 1PZ 0.05128 0.00826 0.03605 -0.00870 0.02823 39 15 H 1S 0.00340 -0.00128 -0.00665 0.05620 0.03846 40 16 H 1S -0.01094 0.00140 0.00978 -0.02006 -0.00998 41 17 O 1S -0.02685 0.00102 -0.03010 -0.00446 -0.04851 42 1PX -0.01291 -0.01040 -0.00710 0.05139 -0.17156 43 1PY 0.01498 0.00761 0.02885 -0.03308 0.11427 44 1PZ 0.03231 0.00842 0.04099 0.04058 -0.16929 45 18 O 1S 0.00408 -0.00084 -0.00564 0.00102 0.00304 46 1PX 0.05101 0.00758 0.04845 0.00018 0.01682 47 1PY 0.00734 -0.00869 0.01530 0.00762 0.01261 48 1PZ 0.08393 0.01311 0.11550 0.01035 -0.03561 49 19 S 1S -0.04902 -0.01490 -0.06376 0.01602 -0.07107 50 1PX -0.07004 -0.01814 -0.13362 0.00279 -0.00916 51 1PY -0.04508 0.01497 -0.06341 -0.02289 -0.02093 52 1PZ -0.20210 -0.03835 -0.25656 -0.02782 0.06723 53 1D 0 -0.01674 -0.00777 -0.00892 0.00231 -0.00636 54 1D+1 -0.03939 -0.01052 -0.05626 -0.00248 -0.00719 55 1D-1 -0.00305 0.00777 -0.00558 -0.00104 0.03616 56 1D+2 -0.00307 -0.00513 -0.01944 -0.00213 -0.00045 57 1D-2 -0.01366 -0.00042 -0.02241 -0.00029 -0.01913 16 17 18 19 20 16 1PY 1.00155 17 1PZ 0.07500 0.91515 18 6 C 1S -0.01730 0.41043 1.10441 19 1PX -0.16508 0.67502 -0.01709 1.10964 20 1PY 0.13558 -0.02581 -0.06518 0.02285 1.06194 21 1PZ -0.08875 -0.11961 0.03288 0.06392 -0.03627 22 7 C 1S -0.00508 -0.00883 0.27729 -0.13064 0.41530 23 1PX -0.00959 0.01444 0.17987 0.25117 0.20775 24 1PY 0.00642 0.01939 -0.40860 0.18010 -0.45045 25 1PZ -0.03171 0.04216 -0.18476 0.28783 -0.25543 26 8 H 1S -0.64813 -0.43255 -0.02019 -0.01514 -0.00266 27 9 H 1S -0.01062 -0.00482 0.57344 -0.30509 -0.68769 28 10 H 1S -0.00619 0.05725 -0.01879 0.00351 -0.02034 29 11 C 1S 0.02630 -0.00016 0.00305 0.00109 0.00024 30 1PX -0.02343 0.02077 -0.00369 0.01235 -0.00162 31 1PY -0.02919 -0.00454 -0.00580 -0.00413 -0.00295 32 1PZ -0.01034 0.03171 -0.00113 0.02297 -0.00137 33 12 H 1S 0.00741 -0.00246 -0.00196 -0.00439 -0.00197 34 13 H 1S -0.01195 0.00086 -0.00098 0.00386 -0.00034 35 14 C 1S -0.00319 0.01303 0.01996 0.00481 0.00459 36 1PX 0.01951 0.00123 -0.03464 -0.07831 0.00398 37 1PY 0.01582 -0.00981 0.00241 0.03408 -0.00254 38 1PZ -0.03326 0.02208 -0.01353 -0.13131 0.01461 39 15 H 1S 0.06107 -0.02084 -0.00695 -0.00260 -0.00382 40 16 H 1S -0.02130 0.00434 0.00459 0.00260 0.00282 41 17 O 1S 0.02609 -0.03646 -0.00171 0.06204 -0.00964 42 1PX 0.09085 -0.15974 0.00337 0.04093 -0.00762 43 1PY -0.03777 0.09311 0.00066 -0.01046 0.00149 44 1PZ 0.07917 -0.11840 -0.01393 0.02844 -0.00743 45 18 O 1S -0.00233 0.00346 0.00142 0.00115 0.00061 46 1PX -0.00866 0.01533 0.00324 -0.01774 0.00342 47 1PY -0.00549 0.00472 0.00071 -0.04456 0.00762 48 1PZ 0.01453 -0.02777 0.00072 -0.07249 0.00749 49 19 S 1S 0.03141 -0.05923 -0.00150 0.00359 -0.00060 50 1PX 0.00010 -0.00309 0.00247 0.05112 -0.00446 51 1PY 0.00811 -0.00205 -0.00275 0.07788 -0.01658 52 1PZ -0.02508 0.05231 -0.00514 0.12529 -0.01242 53 1D 0 0.00475 -0.00500 0.00230 -0.01363 0.00303 54 1D+1 0.00699 -0.00638 -0.00332 0.02404 -0.00326 55 1D-1 -0.01780 0.02673 0.00159 -0.01088 0.00176 56 1D+2 -0.00226 0.00157 0.00186 0.01484 -0.00233 57 1D-2 0.01130 -0.01342 0.00034 0.01078 -0.00196 21 22 23 24 25 21 1PZ 1.05285 22 7 C 1S 0.21368 1.11104 23 1PX 0.30914 -0.03848 0.98010 24 1PY -0.29405 -0.00849 0.00512 0.95757 25 1PZ 0.13023 0.06236 -0.08298 0.00362 0.96964 26 8 H 1S 0.02021 0.04619 0.03074 -0.05625 -0.02375 27 9 H 1S 0.24835 -0.01544 -0.01527 0.00745 0.00006 28 10 H 1S -0.01440 0.57040 -0.54794 -0.03281 0.57954 29 11 C 1S -0.00008 0.02117 -0.00048 0.02636 -0.02289 30 1PX 0.00946 -0.02766 -0.07520 -0.03582 -0.04459 31 1PY -0.00395 -0.01597 0.02519 -0.02109 0.04020 32 1PZ 0.01858 -0.01253 -0.12157 -0.01953 -0.09763 33 12 H 1S -0.00453 -0.00646 0.00238 -0.00834 0.01157 34 13 H 1S 0.00466 0.00404 0.00074 0.00363 -0.00506 35 14 C 1S -0.03527 0.00400 0.00178 0.00083 -0.00100 36 1PX 0.00280 -0.00729 -0.01277 -0.00009 -0.00853 37 1PY 0.02073 0.00154 0.00436 0.00082 0.00357 38 1PZ -0.08434 0.00278 -0.01532 -0.00324 -0.02005 39 15 H 1S 0.01455 -0.00210 -0.00340 0.00242 -0.00046 40 16 H 1S -0.00592 -0.00132 0.00157 -0.00204 0.00207 41 17 O 1S 0.04681 -0.00293 0.00534 0.00014 0.00984 42 1PX 0.02915 -0.00261 0.06106 0.00172 0.06071 43 1PY -0.00716 0.00187 -0.04863 0.00153 -0.04550 44 1PZ 0.02745 -0.02119 0.09417 -0.00606 0.10272 45 18 O 1S -0.00179 -0.00060 -0.00389 -0.00032 -0.00550 46 1PX -0.02258 -0.00418 -0.01360 -0.00289 -0.01254 47 1PY -0.03149 0.00821 -0.00674 0.00239 -0.01385 48 1PZ -0.06516 -0.01459 0.06879 -0.00504 0.07345 49 19 S 1S 0.00465 -0.00180 0.06466 0.00220 0.05804 50 1PX 0.03686 0.00300 -0.00384 0.00052 -0.01189 51 1PY 0.05891 -0.01243 0.04442 -0.00111 0.05911 52 1PZ 0.12049 0.02004 -0.08741 0.00796 -0.09964 53 1D 0 -0.01323 0.00472 -0.00150 0.00510 -0.00773 54 1D+1 0.02487 0.00265 -0.00310 0.00282 -0.00748 55 1D-1 -0.01293 -0.00051 -0.02855 -0.00097 -0.02576 56 1D+2 0.00834 0.00167 -0.01435 0.00142 -0.01539 57 1D-2 0.00837 -0.00246 0.01524 -0.00122 0.01688 26 27 28 29 30 26 8 H 1S 0.85350 27 9 H 1S -0.01258 0.83086 28 10 H 1S -0.01455 -0.01209 0.85304 29 11 C 1S -0.00756 0.00495 -0.00668 1.12131 30 1PX 0.00377 -0.00602 0.01242 0.02633 1.11084 31 1PY 0.01052 -0.00437 0.00679 0.05721 -0.04015 32 1PZ 0.00134 -0.00370 0.00479 -0.01216 -0.03065 33 12 H 1S -0.00335 0.00081 0.01092 0.55560 0.67039 34 13 H 1S 0.00976 -0.00062 -0.00375 0.55664 -0.29400 35 14 C 1S -0.00927 -0.00528 0.00467 -0.01922 -0.01748 36 1PX 0.01389 0.01123 -0.00843 -0.00448 -0.08222 37 1PY -0.00847 0.00055 0.00164 -0.01717 0.01433 38 1PZ 0.01150 0.00183 -0.00332 0.00195 -0.12679 39 15 H 1S 0.00237 0.01081 0.00066 0.00130 0.00632 40 16 H 1S 0.01805 -0.00397 -0.00058 0.00667 0.00686 41 17 O 1S -0.00222 0.00384 0.00333 0.00107 0.00544 42 1PX 0.00871 0.00914 0.00249 0.00220 0.02197 43 1PY -0.00786 -0.00597 -0.00110 0.00000 0.00222 44 1PZ -0.00130 0.01351 0.00558 0.00323 -0.00270 45 18 O 1S 0.00166 -0.00067 0.00030 0.00006 -0.00399 46 1PX 0.00187 -0.00297 -0.00258 -0.00094 -0.02424 47 1PY 0.00767 0.00020 -0.00346 -0.00086 0.00163 48 1PZ 0.00208 0.00019 -0.00093 -0.00067 -0.01338 49 19 S 1S 0.00609 0.00680 0.00636 0.00272 0.02017 50 1PX 0.00662 0.00144 0.00550 0.00261 0.00894 51 1PY -0.02214 -0.00147 0.00444 0.00113 0.00708 52 1PZ -0.00642 0.00330 0.01144 0.00273 0.03587 53 1D 0 -0.00161 -0.00009 -0.00118 0.00019 0.00614 54 1D+1 -0.00409 0.00181 0.00080 -0.00005 0.00985 55 1D-1 0.00506 -0.00282 -0.00042 -0.00095 -0.00293 56 1D+2 -0.00006 -0.00057 0.00029 -0.00061 -0.00287 57 1D-2 -0.00613 0.00089 0.00164 0.00011 0.00265 31 32 33 34 35 31 1PY 1.06322 32 1PZ 0.02432 1.10111 33 12 H 1S 0.06587 -0.44606 0.83828 34 13 H 1S 0.67568 0.33193 0.00765 0.83935 35 14 C 1S 0.00573 0.00526 0.00070 0.00701 1.12358 36 1PX 0.01405 -0.09154 -0.00329 0.00257 0.05569 37 1PY -0.01012 0.05272 0.01142 0.00534 -0.00534 38 1PZ 0.03539 -0.19208 0.00326 -0.00243 -0.03474 39 15 H 1S -0.01045 -0.00404 0.03920 -0.00177 0.55501 40 16 H 1S 0.00067 -0.00167 -0.00151 0.00620 0.55677 41 17 O 1S -0.00305 0.00953 -0.00059 0.00008 0.00320 42 1PX -0.01083 0.03663 -0.00257 0.00035 0.00713 43 1PY -0.00050 0.00295 0.00091 -0.00037 -0.00036 44 1PZ -0.00455 0.00197 -0.00334 -0.00002 0.00747 45 18 O 1S 0.00148 -0.00638 0.00074 0.00005 0.00040 46 1PX 0.00903 -0.03743 0.00166 -0.00063 -0.00050 47 1PY 0.00024 0.00135 0.00020 -0.00016 -0.00184 48 1PZ 0.00333 -0.01777 -0.00190 -0.00037 -0.00156 49 19 S 1S -0.01139 0.03440 -0.00172 0.00135 0.00248 50 1PX -0.00507 0.01405 0.00200 0.00161 0.00414 51 1PY -0.00459 0.01368 -0.00072 0.00143 0.00276 52 1PZ -0.01194 0.05197 0.00120 0.00102 0.00251 53 1D 0 -0.00217 0.00923 -0.00043 0.00011 -0.00078 54 1D+1 -0.00260 0.01358 0.00030 0.00016 0.00069 55 1D-1 0.00234 -0.00642 0.00131 -0.00032 -0.00150 56 1D+2 0.00227 -0.00606 0.00117 -0.00006 0.00113 57 1D-2 -0.00130 0.00437 -0.00027 0.00021 0.00008 36 37 38 39 40 36 1PX 1.03916 37 1PY 0.02164 1.14811 38 1PZ -0.00117 0.01727 1.02303 39 15 H 1S 0.47772 0.64146 -0.12023 0.84057 40 16 H 1S 0.24411 -0.70876 -0.30300 0.00403 0.84163 41 17 O 1S 0.00422 -0.00402 0.01815 -0.00189 0.00068 42 1PX 0.02707 -0.01413 0.06928 -0.00234 0.00193 43 1PY 0.00032 0.00033 0.00142 0.00037 -0.00024 44 1PZ 0.01551 -0.01001 0.04507 -0.00384 0.00115 45 18 O 1S -0.00021 -0.00017 0.00081 -0.00013 0.00030 46 1PX -0.00442 0.00227 -0.00980 0.00053 0.00046 47 1PY -0.00744 0.00488 -0.01945 0.00214 -0.00100 48 1PZ 0.00645 -0.00096 0.00463 0.00202 -0.00067 49 19 S 1S 0.01030 -0.00549 0.02525 -0.00052 0.00012 50 1PX 0.00352 -0.00447 0.01959 -0.00232 0.00147 51 1PY 0.01257 -0.00866 0.03236 -0.00373 0.00129 52 1PZ -0.01164 0.00185 -0.00932 -0.00343 0.00018 53 1D 0 0.00106 0.00040 -0.00087 0.00087 -0.00043 54 1D+1 -0.00043 -0.00028 0.00102 -0.00041 -0.00010 55 1D-1 -0.00550 0.00338 -0.01370 0.00116 -0.00044 56 1D+2 0.00227 -0.00160 0.00744 -0.00086 0.00071 57 1D-2 0.00228 -0.00110 0.00392 -0.00009 0.00003 41 42 43 44 45 41 17 O 1S 1.88555 42 1PX 0.11162 1.56094 43 1PY -0.18216 0.16421 1.58031 44 1PZ -0.08588 0.00114 -0.03504 1.58888 45 18 O 1S 0.04379 0.05441 0.09574 -0.00192 1.87451 46 1PX 0.06038 0.10235 0.12923 -0.09688 -0.24769 47 1PY 0.09491 -0.23923 0.06081 0.13420 0.04089 48 1PZ -0.01332 -0.13280 0.00340 -0.23969 0.07527 49 19 S 1S 0.05020 -0.16477 0.09583 0.06115 0.06612 50 1PX 0.15509 0.25180 0.38919 0.15819 -0.34762 51 1PY -0.29526 0.51805 -0.36917 -0.31071 0.01713 52 1PZ -0.07361 0.16513 -0.24058 0.52676 0.10428 53 1D 0 -0.04830 -0.01008 -0.12522 -0.16321 -0.04898 54 1D+1 -0.04023 -0.02931 -0.19785 0.12690 -0.06036 55 1D-1 0.05020 -0.09651 0.13699 -0.11059 0.01893 56 1D+2 -0.00874 0.27186 0.14149 -0.04281 0.08098 57 1D-2 -0.09565 0.02685 -0.30536 -0.14337 -0.05256 46 47 48 49 50 46 1PX 1.45940 47 1PY 0.09557 1.65983 48 1PZ 0.04756 -0.00656 1.62290 49 19 S 1S 0.16509 -0.10795 -0.03599 1.88273 50 1PX -0.58789 0.12658 0.37020 0.13102 0.79097 51 1PY -0.02706 0.53933 -0.01689 0.22387 0.06240 52 1PZ 0.37173 -0.06928 0.50073 -0.05741 -0.00685 53 1D 0 -0.09906 -0.06885 0.17398 0.07182 0.05930 54 1D+1 -0.24083 -0.01272 -0.17611 0.07295 0.05395 55 1D-1 0.08772 0.11339 0.05418 -0.05235 -0.01482 56 1D+2 0.20874 -0.11804 -0.14959 -0.06903 -0.10317 57 1D-2 -0.18847 -0.32547 0.07626 0.13380 0.00682 51 52 53 54 55 51 1PY 0.86482 52 1PZ -0.00667 0.80265 53 1D 0 0.08756 -0.00644 0.06083 54 1D+1 0.06619 -0.03926 0.01415 0.09439 55 1D-1 -0.04498 -0.03666 -0.01167 -0.04509 0.04249 56 1D+2 0.00952 0.02533 -0.03805 -0.04453 0.00261 57 1D-2 0.07980 -0.00884 0.08103 0.06243 -0.05612 56 57 56 1D+2 0.10830 57 1D-2 -0.03529 0.17246 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08633 2 1PX 0.00000 0.93563 3 1PY 0.00000 0.00000 0.94627 4 1PZ 0.00000 0.00000 0.00000 0.94047 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09845 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96363 7 1PY 0.00000 0.96521 8 1PZ 0.00000 0.00000 0.96824 9 3 H 1S 0.00000 0.00000 0.00000 0.83119 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11983 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.05341 12 1PY 0.00000 1.06784 13 1PZ 0.00000 0.00000 1.07880 14 5 C 1S 0.00000 0.00000 0.00000 1.12501 15 1PX 0.00000 0.00000 0.00000 0.00000 0.87624 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.00155 17 1PZ 0.00000 0.91515 18 6 C 1S 0.00000 0.00000 1.10441 19 1PX 0.00000 0.00000 0.00000 1.10964 20 1PY 0.00000 0.00000 0.00000 0.00000 1.06194 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05285 22 7 C 1S 0.00000 1.11104 23 1PX 0.00000 0.00000 0.98010 24 1PY 0.00000 0.00000 0.00000 0.95757 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.96964 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85350 27 9 H 1S 0.00000 0.83086 28 10 H 1S 0.00000 0.00000 0.85304 29 11 C 1S 0.00000 0.00000 0.00000 1.12131 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11084 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.06322 32 1PZ 0.00000 1.10111 33 12 H 1S 0.00000 0.00000 0.83828 34 13 H 1S 0.00000 0.00000 0.00000 0.83935 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12358 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.03916 37 1PY 0.00000 1.14811 38 1PZ 0.00000 0.00000 1.02303 39 15 H 1S 0.00000 0.00000 0.00000 0.84057 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84163 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88555 42 1PX 0.00000 1.56094 43 1PY 0.00000 0.00000 1.58031 44 1PZ 0.00000 0.00000 0.00000 1.58888 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87451 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.45940 47 1PY 0.00000 1.65983 48 1PZ 0.00000 0.00000 1.62290 49 19 S 1S 0.00000 0.00000 0.00000 1.88273 50 1PX 0.00000 0.00000 0.00000 0.00000 0.79097 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.86482 52 1PZ 0.00000 0.80265 53 1D 0 0.00000 0.00000 0.06083 54 1D+1 0.00000 0.00000 0.00000 0.09439 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.04249 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.10830 57 1D-2 0.00000 0.17246 Gross orbital populations: 1 1 1 C 1S 1.08633 2 1PX 0.93563 3 1PY 0.94627 4 1PZ 0.94047 5 2 C 1S 1.09845 6 1PX 0.96363 7 1PY 0.96521 8 1PZ 0.96824 9 3 H 1S 0.83119 10 4 C 1S 1.11983 11 1PX 1.05341 12 1PY 1.06784 13 1PZ 1.07880 14 5 C 1S 1.12501 15 1PX 0.87624 16 1PY 1.00155 17 1PZ 0.91515 18 6 C 1S 1.10441 19 1PX 1.10964 20 1PY 1.06194 21 1PZ 1.05285 22 7 C 1S 1.11104 23 1PX 0.98010 24 1PY 0.95757 25 1PZ 0.96964 26 8 H 1S 0.85350 27 9 H 1S 0.83086 28 10 H 1S 0.85304 29 11 C 1S 1.12131 30 1PX 1.11084 31 1PY 1.06322 32 1PZ 1.10111 33 12 H 1S 0.83828 34 13 H 1S 0.83935 35 14 C 1S 1.12358 36 1PX 1.03916 37 1PY 1.14811 38 1PZ 1.02303 39 15 H 1S 0.84057 40 16 H 1S 0.84163 41 17 O 1S 1.88555 42 1PX 1.56094 43 1PY 1.58031 44 1PZ 1.58888 45 18 O 1S 1.87451 46 1PX 1.45940 47 1PY 1.65983 48 1PZ 1.62290 49 19 S 1S 1.88273 50 1PX 0.79097 51 1PY 0.86482 52 1PZ 0.80265 53 1D 0 0.06083 54 1D+1 0.09439 55 1D-1 0.04249 56 1D+2 0.10830 57 1D-2 0.17246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.908699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995542 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.831188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.319881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.917941 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.328835 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 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 C 4.018352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396485 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838284 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839346 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.333886 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840566 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841630 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615686 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616642 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.819643 Mulliken charges: 1 1 C 0.091301 2 C 0.004458 3 H 0.168812 4 C -0.319881 5 C 0.082059 6 C -0.328835 7 C -0.018352 8 H 0.146504 9 H 0.169144 10 H 0.146957 11 C -0.396485 12 H 0.161716 13 H 0.160654 14 C -0.333886 15 H 0.159434 16 H 0.158370 17 O -0.615686 18 O -0.616642 19 S 1.180357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091301 2 C 0.004458 4 C -0.151070 5 C 0.228563 6 C -0.159691 7 C 0.128605 11 C -0.074115 14 C -0.016082 17 O -0.615686 18 O -0.616642 19 S 1.180357 APT charges: 1 1 C 0.091301 2 C 0.004458 3 H 0.168812 4 C -0.319881 5 C 0.082059 6 C -0.328835 7 C -0.018352 8 H 0.146504 9 H 0.169144 10 H 0.146957 11 C -0.396485 12 H 0.161716 13 H 0.160654 14 C -0.333886 15 H 0.159434 16 H 0.158370 17 O -0.615686 18 O -0.616642 19 S 1.180357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091301 2 C 0.004458 4 C -0.151070 5 C 0.228563 6 C -0.159691 7 C 0.128605 11 C -0.074115 14 C -0.016082 17 O -0.615686 18 O -0.616642 19 S 1.180357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1772 Y= 0.4124 Z= 0.0252 Tot= 2.2161 N-N= 3.470648287344D+02 E-N=-6.223663410939D+02 KE=-3.449763188640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174541 -0.921286 2 O -1.109832 -1.024828 3 O -1.077781 -0.938055 4 O -1.017491 -1.023940 5 O -0.994244 -1.004746 6 O -0.903069 -0.911155 7 O -0.847381 -0.861271 8 O -0.773185 -0.775395 9 O -0.746103 -0.633447 10 O -0.719859 -0.715461 11 O -0.634702 -0.628290 12 O -0.610313 -0.580427 13 O -0.601248 -0.609408 14 O -0.583223 -0.486288 15 O -0.546773 -0.392624 16 O -0.543215 -0.453975 17 O -0.528179 -0.522583 18 O -0.523514 -0.444311 19 O -0.513511 -0.526270 20 O -0.493040 -0.480490 21 O -0.475674 -0.392880 22 O -0.455662 -0.440792 23 O -0.443106 -0.365790 24 O -0.436562 -0.383883 25 O -0.428245 -0.355281 26 O -0.404358 -0.395052 27 O -0.377251 -0.364762 28 O -0.349197 -0.270356 29 O -0.315918 -0.345770 30 V -0.031803 -0.302639 31 V -0.015148 -0.150944 32 V 0.014985 -0.145054 33 V 0.026567 -0.275755 34 V 0.046429 -0.213267 35 V 0.082179 -0.214080 36 V 0.099953 -0.064837 37 V 0.133539 -0.220664 38 V 0.135587 -0.222875 39 V 0.149469 -0.240193 40 V 0.163732 -0.188423 41 V 0.174465 -0.211102 42 V 0.187641 -0.235379 43 V 0.194734 -0.213425 44 V 0.204011 -0.188893 45 V 0.209541 -0.236538 46 V 0.211143 -0.246003 47 V 0.212892 -0.229807 48 V 0.217178 -0.233238 49 V 0.220948 -0.237193 50 V 0.222530 -0.238600 51 V 0.227211 -0.245288 52 V 0.234248 -0.247147 53 V 0.277922 -0.067138 54 V 0.287834 -0.126335 55 V 0.292909 -0.103078 56 V 0.299132 -0.108720 57 V 0.329945 -0.043891 Total kinetic energy from orbitals=-3.449763188640D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.960 -13.544 97.500 -26.542 3.570 63.812 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 0.000025347 0.000006331 -0.000003787 2 6 -0.000010425 -0.000010807 -0.000002584 3 1 -0.000006646 -0.000001692 0.000005024 4 6 0.001589621 0.000601406 0.002512934 5 6 0.005750113 -0.003073555 0.005196787 6 6 0.000030161 -0.000006724 -0.000055694 7 6 -0.000015710 -0.000034897 0.000032253 8 1 0.000004915 0.000003378 -0.000001405 9 1 -0.000000150 -0.000000746 -0.000001017 10 1 0.000004253 -0.000002981 -0.000001344 11 6 -0.000002631 -0.000002630 0.000002550 12 1 -0.000000822 0.000000151 -0.000000962 13 1 0.000000221 -0.000000212 0.000000740 14 6 -0.000002910 0.000003200 0.000002407 15 1 0.000000250 0.000000096 -0.000000325 16 1 0.000000069 -0.000000390 -0.000000303 17 8 -0.005814062 0.003109625 -0.005140340 18 8 -0.000014496 -0.000000610 -0.000001243 19 16 -0.001537096 -0.000588944 -0.002543690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814062 RMS 0.001663881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010791934 RMS 0.001685105 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 --- -0.03022 0.00194 0.00827 0.01064 0.01167 Eigenvalues --- 0.01707 0.01836 0.01939 0.01972 0.02077 Eigenvalues --- 0.02394 0.02871 0.03965 0.04414 0.04536 Eigenvalues --- 0.04866 0.06934 0.07833 0.08526 0.08566 Eigenvalues --- 0.08700 0.10175 0.10491 0.10683 0.10798 Eigenvalues --- 0.10948 0.13874 0.14230 0.14834 0.15656 Eigenvalues --- 0.17921 0.19527 0.25984 0.26315 0.26848 Eigenvalues --- 0.26935 0.27237 0.27921 0.27943 0.28097 Eigenvalues --- 0.29673 0.36922 0.37836 0.39038 0.45743 Eigenvalues --- 0.49745 0.56725 0.60482 0.73146 0.75623 Eigenvalues --- 0.77126 Eigenvectors required to have negative eigenvalues: R10 D23 D6 D27 D13 1 0.77218 0.21173 -0.20732 -0.18753 0.17650 D24 D8 R18 D28 D16 1 0.17474 -0.16686 -0.15559 -0.15167 0.13924 RFO step: Lambda0=2.678538861D-03 Lambda=-7.63071137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04246249 RMS(Int)= 0.00106835 Iteration 2 RMS(Cart)= 0.00141243 RMS(Int)= 0.00045301 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00045301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81183 0.00047 0.00000 0.00001 -0.00003 2.81180 R2 2.79029 0.00016 0.00000 0.00219 0.00227 2.79257 R3 2.53586 0.00000 0.00000 -0.00116 -0.00116 2.53470 R4 2.80874 0.00035 0.00000 0.00616 0.00604 2.81477 R5 2.53319 0.00000 0.00000 -0.00157 -0.00157 2.53162 R6 2.06247 0.00000 0.00000 0.00029 0.00029 2.06276 R7 2.59792 0.00011 0.00000 0.02687 0.02695 2.62487 R8 2.60039 0.00038 0.00000 0.02679 0.02675 2.62714 R9 2.06245 0.00000 0.00000 0.00024 0.00024 2.06269 R10 3.77945 0.01079 0.00000 -0.15714 -0.15714 3.62231 R11 2.69427 0.00051 0.00000 -0.02965 -0.02961 2.66466 R12 2.05179 0.00000 0.00000 -0.00095 -0.00095 2.05084 R13 2.06332 0.00000 0.00000 0.00051 0.00051 2.06382 R14 2.03985 0.00000 0.00000 -0.00039 -0.00039 2.03946 R15 2.03961 0.00000 0.00000 -0.00013 -0.00013 2.03948 R16 2.04248 0.00000 0.00000 0.00076 0.00076 2.04324 R17 2.04226 0.00000 0.00000 0.00021 0.00021 2.04247 R18 2.74911 -0.00039 0.00000 0.03501 0.03501 2.78412 R19 2.69267 0.00001 0.00000 0.01001 0.01001 2.70269 A1 2.01668 0.00016 0.00000 -0.00762 -0.00847 2.00821 A2 2.15109 -0.00008 0.00000 0.00184 0.00225 2.15334 A3 2.11536 -0.00009 0.00000 0.00584 0.00626 2.12162 A4 2.01924 0.00061 0.00000 -0.00829 -0.00929 2.00994 A5 2.16016 -0.00034 0.00000 0.00597 0.00647 2.16663 A6 2.10359 -0.00028 0.00000 0.00239 0.00289 2.10648 A7 2.03324 0.00023 0.00000 0.00074 -0.00058 2.03266 A8 2.11347 -0.00040 0.00000 -0.01618 -0.01837 2.09510 A9 2.10209 0.00025 0.00000 -0.00917 -0.01025 2.09184 A10 2.10172 -0.00115 0.00000 -0.01829 -0.02003 2.08169 A11 2.04056 0.00041 0.00000 0.00638 0.00602 2.04658 A12 1.56588 0.00189 0.00000 0.02703 0.02745 1.59332 A13 2.11861 0.00050 0.00000 -0.00257 -0.00292 2.11569 A14 1.67799 0.00205 0.00000 0.03204 0.03241 1.71039 A15 1.66284 -0.00297 0.00000 0.00466 0.00449 1.66733 A16 2.06765 0.00065 0.00000 -0.00908 -0.01012 2.05754 A17 2.12050 -0.00043 0.00000 -0.00716 -0.00667 2.11384 A18 2.08430 -0.00010 0.00000 0.01495 0.01544 2.09973 A19 2.09615 0.00020 0.00000 -0.00564 -0.00658 2.08957 A20 2.10896 -0.00003 0.00000 -0.00874 -0.00831 2.10065 A21 2.07111 -0.00010 0.00000 0.01281 0.01321 2.08432 A22 2.15817 0.00000 0.00000 0.00036 0.00036 2.15853 A23 2.15418 0.00000 0.00000 -0.00033 -0.00033 2.15385 A24 1.97077 0.00000 0.00000 -0.00003 -0.00003 1.97073 A25 2.15693 0.00000 0.00000 -0.00148 -0.00148 2.15545 A26 2.15354 0.00000 0.00000 0.00130 0.00130 2.15483 A27 1.97271 0.00000 0.00000 0.00018 0.00018 1.97290 A28 2.07708 0.00825 0.00000 0.01096 0.01096 2.08805 A29 2.27529 -0.00001 0.00000 -0.03469 -0.03469 2.24060 D1 0.08065 0.00057 0.00000 -0.00369 -0.00381 0.07684 D2 -3.03957 0.00115 0.00000 -0.00747 -0.00746 -3.04703 D3 -3.07153 0.00003 0.00000 0.00219 0.00196 -3.06956 D4 0.09143 0.00061 0.00000 -0.00159 -0.00168 0.08975 D5 -3.07986 -0.00034 0.00000 -0.00830 -0.00853 -3.08838 D6 0.33935 -0.00068 0.00000 0.09010 0.08975 0.42910 D7 0.07208 0.00019 0.00000 -0.01402 -0.01416 0.05792 D8 -2.79189 -0.00015 0.00000 0.08438 0.08411 -2.70777 D9 0.00017 0.00029 0.00000 -0.00092 -0.00088 -0.00072 D10 -3.12828 0.00029 0.00000 -0.00033 -0.00029 -3.12857 D11 3.13059 -0.00028 0.00000 0.00520 0.00517 3.13576 D12 0.00215 -0.00028 0.00000 0.00579 0.00576 0.00791 D13 -0.47519 -0.00012 0.00000 -0.08348 -0.08316 -0.55835 D14 2.88863 0.00096 0.00000 -0.01221 -0.01199 2.87664 D15 1.21708 0.00330 0.00000 -0.03151 -0.03159 1.18549 D16 2.64578 -0.00068 0.00000 -0.07978 -0.07960 2.56618 D17 -0.27359 0.00040 0.00000 -0.00851 -0.00843 -0.28201 D18 -1.94513 0.00275 0.00000 -0.02781 -0.02803 -1.97316 D19 0.01016 -0.00030 0.00000 0.00216 0.00210 0.01226 D20 -3.13429 -0.00030 0.00000 0.00125 0.00118 -3.13311 D21 -3.10907 0.00030 0.00000 -0.00167 -0.00160 -3.11068 D22 0.02965 0.00030 0.00000 -0.00258 -0.00251 0.02714 D23 -0.39332 0.00062 0.00000 -0.09402 -0.09377 -0.48709 D24 2.87653 -0.00003 0.00000 -0.08060 -0.08036 2.79617 D25 3.03676 0.00028 0.00000 0.00675 0.00638 3.04314 D26 0.02342 -0.00037 0.00000 0.02016 0.01979 0.04321 D27 0.44962 0.00006 0.00000 0.08629 0.08596 0.53558 D28 -2.84980 0.00090 0.00000 0.07819 0.07788 -2.77192 D29 -2.92427 -0.00109 0.00000 0.01281 0.01291 -2.91135 D30 0.05950 -0.00026 0.00000 0.00470 0.00484 0.06434 D31 -1.17865 -0.00321 0.00000 0.03825 0.03840 -1.14025 D32 1.80511 -0.00237 0.00000 0.03015 0.03033 1.83544 D33 -1.18534 0.00019 0.00000 -0.01865 -0.01856 -1.20390 D34 0.91916 -0.00062 0.00000 -0.03192 -0.03207 0.88709 D35 3.05563 -0.00029 0.00000 -0.02799 -0.02793 3.02770 D36 -0.00993 -0.00044 0.00000 0.00269 0.00271 -0.00723 D37 3.00616 0.00020 0.00000 -0.01198 -0.01213 2.99403 D38 -2.99705 -0.00122 0.00000 0.01261 0.01274 -2.98431 D39 0.01905 -0.00059 0.00000 -0.00205 -0.00210 0.01695 D40 -1.88611 -0.00001 0.00000 0.03878 0.03878 -1.84733 Item Value Threshold Converged? Maximum Force 0.010792 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.135826 0.001800 NO RMS Displacement 0.042757 0.001200 NO Predicted change in Energy= 1.059671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044216 0.917098 0.362085 2 6 0 1.554657 -0.358456 -0.209210 3 1 0 -0.627770 1.727145 1.528791 4 6 0 -0.205022 0.797878 1.142453 5 6 0 0.677847 -1.543538 0.003955 6 6 0 -0.092605 -1.620188 1.158618 7 6 0 -0.543877 -0.413450 1.731725 8 1 0 0.877209 -2.428603 -0.602963 9 1 0 -0.467634 -2.572166 1.520390 10 1 0 -1.262211 -0.445557 2.553741 11 6 0 1.659532 2.097598 0.198036 12 1 0 2.574798 2.222921 -0.359936 13 1 0 1.295990 3.021140 0.621920 14 6 0 2.721544 -0.478720 -0.856232 15 1 0 3.405175 0.344380 -1.011894 16 1 0 3.078341 -1.409649 -1.273679 17 8 0 -0.659769 -0.817783 -1.161529 18 8 0 -2.775096 0.453360 -0.300155 19 16 0 -1.418512 0.374878 -0.746245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487940 0.000000 3 H 2.193836 3.483297 0.000000 4 C 1.477763 2.502113 1.091563 0.000000 5 C 2.513407 1.489515 3.837594 2.749157 0.000000 6 C 2.892170 2.485235 3.409995 2.420731 1.390223 7 C 2.483609 2.859037 2.151829 1.389021 2.398937 8 H 3.486104 2.213478 4.907094 3.824641 1.091528 9 H 3.975213 3.461457 4.302300 3.401323 2.160966 10 H 3.461183 3.946672 2.484688 2.157664 3.386856 11 C 1.341308 2.491796 2.672058 2.461251 3.776142 12 H 2.137561 2.779733 3.750936 3.466312 4.232854 13 H 2.134923 3.489893 2.489516 2.732560 4.647609 14 C 2.499207 1.339675 4.666056 3.766860 2.459768 15 H 2.791049 2.136048 4.963040 4.228522 3.469078 16 H 3.496733 2.135350 5.606119 4.635876 2.722618 17 O 2.869631 2.453890 3.703445 2.850524 1.916844 18 O 3.903941 4.406140 3.094928 2.967337 4.000363 19 S 2.754529 3.109006 2.762189 2.284440 2.939021 6 7 8 9 10 6 C 0.000000 7 C 1.410076 0.000000 8 H 2.167312 3.395746 0.000000 9 H 1.085259 2.170375 2.517506 0.000000 10 H 2.166587 1.092128 4.298181 2.494320 0.000000 11 C 4.220739 3.675946 4.662630 5.299070 4.533604 12 H 4.918387 4.588206 4.957575 5.982046 5.507533 13 H 4.874235 4.051319 5.601376 5.933185 4.721686 14 C 3.644449 4.167104 2.695879 4.494631 5.243979 15 H 4.561263 4.867932 3.774556 5.469675 5.926402 16 H 4.001912 4.810960 2.516568 4.661781 5.866772 17 O 2.519645 2.923668 2.295438 3.210524 3.782158 18 O 3.690986 3.139783 4.662267 4.218124 3.352848 19 S 3.060526 2.743499 3.626344 3.837561 3.404035 11 12 13 14 15 11 C 0.000000 12 H 1.079236 0.000000 13 H 1.079245 1.799040 0.000000 14 C 2.979390 2.750765 4.057851 0.000000 15 H 2.754083 2.154877 3.779293 1.081237 0.000000 16 H 4.059525 3.779424 5.138284 1.080831 1.803321 17 O 3.965732 4.511193 4.662941 3.411957 4.230460 18 O 4.755800 5.635271 4.900761 5.602771 6.222073 19 S 3.651546 4.417128 4.030273 4.228569 4.831093 16 17 18 19 16 H 0.000000 17 O 3.786338 0.000000 18 O 6.219427 2.613881 0.000000 19 S 4.866664 1.473293 1.430201 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 1.052577 0.915422 0.351183 2 6 0 1.558699 -0.380079 -0.177478 3 1 0 -0.630772 1.773756 1.465865 4 6 0 -0.211717 0.830185 1.111498 5 6 0 0.664847 -1.549605 0.050319 6 6 0 -0.126996 -1.587712 1.192357 7 6 0 -0.574774 -0.361594 1.725690 8 1 0 0.865020 -2.452327 -0.529731 9 1 0 -0.519204 -2.525793 1.571784 10 1 0 -1.308043 -0.364429 2.535043 11 6 0 1.684062 2.084488 0.167835 12 1 0 2.610542 2.185258 -0.376436 13 1 0 1.323462 3.022675 0.560956 14 6 0 2.735559 -0.529854 -0.799808 15 1 0 3.431147 0.281432 -0.964269 16 1 0 3.089217 -1.475183 -1.186426 17 8 0 -0.643362 -0.840056 -1.157746 18 8 0 -2.759258 0.476029 -0.368265 19 16 0 -1.395873 0.371207 -0.787392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5692316 0.9446341 0.8594795 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 348.1030502642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.012117 0.005240 0.003884 Ang= 1.58 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) = 0.635797276300E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 0.000695498 0.000186806 0.000016238 2 6 0.000766594 0.000144498 -0.000102633 3 1 0.000152603 0.000233838 0.000427625 4 6 -0.000784024 0.002329515 -0.002333941 5 6 -0.000324847 0.001117700 -0.003627248 6 6 -0.002435135 0.001021903 0.002649436 7 6 -0.000394174 -0.003899579 0.000845837 8 1 0.000182965 -0.000221862 0.000012075 9 1 0.000181312 -0.000027570 0.000217665 10 1 0.000209325 -0.000015201 0.000146298 11 6 -0.000042579 -0.000143719 -0.000000226 12 1 -0.000010562 0.000005014 -0.000044936 13 1 -0.000004209 0.000006704 0.000009906 14 6 -0.000073343 0.000067038 0.000075829 15 1 -0.000017850 0.000004806 -0.000034177 16 1 0.000001571 0.000000519 0.000014553 17 8 0.002830068 -0.003534335 0.000181638 18 8 -0.000415708 0.000041916 0.000314829 19 16 -0.000517505 0.002682009 0.001231233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899579 RMS 0.001239172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121471 RMS 0.000762058 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 --- -0.04928 0.00197 0.00858 0.01076 0.01258 Eigenvalues --- 0.01712 0.01834 0.01939 0.01976 0.02072 Eigenvalues --- 0.02390 0.02869 0.04122 0.04415 0.04556 Eigenvalues --- 0.04869 0.06946 0.07813 0.08525 0.08566 Eigenvalues --- 0.08703 0.10159 0.10473 0.10682 0.10796 Eigenvalues --- 0.10925 0.13853 0.14224 0.14832 0.15646 Eigenvalues --- 0.17917 0.19515 0.25984 0.26310 0.26848 Eigenvalues --- 0.26934 0.27232 0.27908 0.27943 0.28096 Eigenvalues --- 0.29409 0.36903 0.37812 0.39036 0.45740 Eigenvalues --- 0.49744 0.56691 0.60438 0.73096 0.75622 Eigenvalues --- 0.77120 Eigenvectors required to have negative eigenvalues: R10 D23 D6 R18 D24 1 -0.76887 -0.20522 0.19862 0.18238 -0.17405 D27 D13 D8 D28 R11 1 0.17104 -0.16203 0.15948 0.14601 -0.13986 RFO step: Lambda0=3.526863323D-04 Lambda=-1.46975235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236175 RMS(Int)= 0.00008016 Iteration 2 RMS(Cart)= 0.00011349 RMS(Int)= 0.00003132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81180 0.00016 0.00000 0.00011 0.00010 2.81190 R2 2.79257 0.00079 0.00000 0.00007 0.00007 2.79264 R3 2.53470 -0.00014 0.00000 0.00022 0.00022 2.53492 R4 2.81477 0.00045 0.00000 -0.00203 -0.00204 2.81274 R5 2.53162 -0.00011 0.00000 0.00039 0.00039 2.53201 R6 2.06276 0.00029 0.00000 0.00026 0.00026 2.06301 R7 2.62487 0.00304 0.00000 -0.00298 -0.00297 2.62190 R8 2.62714 0.00289 0.00000 -0.00409 -0.00409 2.62305 R9 2.06269 0.00021 0.00000 0.00007 0.00007 2.06275 R10 3.62231 -0.00268 0.00000 0.06036 0.06036 3.68267 R11 2.66466 -0.00158 0.00000 0.00481 0.00481 2.66947 R12 2.05084 0.00003 0.00000 0.00038 0.00038 2.05122 R13 2.06382 -0.00003 0.00000 -0.00035 -0.00035 2.06347 R14 2.03946 0.00001 0.00000 0.00014 0.00014 2.03960 R15 2.03948 0.00001 0.00000 0.00009 0.00009 2.03957 R16 2.04324 0.00000 0.00000 -0.00015 -0.00015 2.04309 R17 2.04247 -0.00001 0.00000 0.00000 0.00000 2.04247 R18 2.78412 0.00312 0.00000 -0.00469 -0.00469 2.77943 R19 2.70269 0.00049 0.00000 -0.00139 -0.00139 2.70130 A1 2.00821 0.00021 0.00000 0.00317 0.00309 2.01130 A2 2.15334 -0.00015 0.00000 -0.00106 -0.00103 2.15232 A3 2.12162 -0.00006 0.00000 -0.00210 -0.00207 2.11956 A4 2.00994 -0.00022 0.00000 0.00287 0.00278 2.01272 A5 2.16663 0.00004 0.00000 -0.00206 -0.00201 2.16462 A6 2.10648 0.00018 0.00000 -0.00083 -0.00078 2.10569 A7 2.03266 0.00000 0.00000 0.00050 0.00048 2.03314 A8 2.09510 -0.00011 0.00000 0.00401 0.00390 2.09900 A9 2.09184 -0.00004 0.00000 0.00130 0.00129 2.09312 A10 2.08169 0.00028 0.00000 0.00668 0.00653 2.08822 A11 2.04658 -0.00003 0.00000 -0.00106 -0.00109 2.04549 A12 1.59332 -0.00039 0.00000 -0.00661 -0.00656 1.58676 A13 2.11569 -0.00022 0.00000 -0.00001 -0.00004 2.11565 A14 1.71039 -0.00047 0.00000 -0.01166 -0.01162 1.69877 A15 1.66733 0.00078 0.00000 -0.00037 -0.00039 1.66694 A16 2.05754 -0.00009 0.00000 0.00368 0.00358 2.06112 A17 2.11384 0.00016 0.00000 0.00086 0.00089 2.11473 A18 2.09973 -0.00007 0.00000 -0.00310 -0.00307 2.09666 A19 2.08957 -0.00018 0.00000 0.00194 0.00186 2.09144 A20 2.10065 0.00010 0.00000 0.00094 0.00096 2.10161 A21 2.08432 0.00008 0.00000 -0.00200 -0.00197 2.08236 A22 2.15853 0.00000 0.00000 -0.00001 -0.00001 2.15852 A23 2.15385 0.00000 0.00000 0.00007 0.00007 2.15392 A24 1.97073 0.00001 0.00000 -0.00005 -0.00005 1.97068 A25 2.15545 0.00001 0.00000 0.00040 0.00040 2.15585 A26 2.15483 -0.00001 0.00000 -0.00037 -0.00037 2.15446 A27 1.97290 0.00000 0.00000 -0.00003 -0.00003 1.97287 A28 2.08805 -0.00286 0.00000 -0.00880 -0.00880 2.07924 A29 2.24060 0.00010 0.00000 0.00543 0.00543 2.24602 D1 0.07684 -0.00015 0.00000 -0.00229 -0.00229 0.07454 D2 -3.04703 -0.00029 0.00000 -0.00133 -0.00133 -3.04836 D3 -3.06956 -0.00001 0.00000 -0.00309 -0.00310 -3.07266 D4 0.08975 -0.00015 0.00000 -0.00213 -0.00213 0.08762 D5 -3.08838 -0.00013 0.00000 -0.00430 -0.00430 -3.09269 D6 0.42910 0.00029 0.00000 -0.02096 -0.02098 0.40813 D7 0.05792 -0.00027 0.00000 -0.00352 -0.00352 0.05440 D8 -2.70777 0.00015 0.00000 -0.02019 -0.02020 -2.72797 D9 -0.00072 -0.00004 0.00000 0.00046 0.00047 -0.00025 D10 -3.12857 -0.00007 0.00000 -0.00009 -0.00009 -3.12866 D11 3.13576 0.00011 0.00000 -0.00037 -0.00037 3.13539 D12 0.00791 0.00008 0.00000 -0.00092 -0.00093 0.00698 D13 -0.55835 -0.00005 0.00000 0.02620 0.02623 -0.53212 D14 2.87664 -0.00011 0.00000 0.00582 0.00583 2.88247 D15 1.18549 -0.00078 0.00000 0.00978 0.00977 1.19526 D16 2.56618 0.00008 0.00000 0.02526 0.02528 2.59146 D17 -0.28201 0.00002 0.00000 0.00488 0.00488 -0.27713 D18 -1.97316 -0.00065 0.00000 0.00884 0.00882 -1.96433 D19 0.01226 0.00004 0.00000 -0.00126 -0.00126 0.01100 D20 -3.13311 0.00006 0.00000 -0.00052 -0.00053 -3.13363 D21 -3.11068 -0.00010 0.00000 -0.00028 -0.00028 -3.11096 D22 0.02714 -0.00008 0.00000 0.00045 0.00046 0.02760 D23 -0.48709 -0.00026 0.00000 0.02174 0.02175 -0.46534 D24 2.79617 -0.00024 0.00000 0.01471 0.01472 2.81089 D25 3.04314 0.00017 0.00000 0.00465 0.00465 3.04779 D26 0.04321 0.00019 0.00000 -0.00237 -0.00238 0.04083 D27 0.53558 0.00003 0.00000 -0.02719 -0.02723 0.50836 D28 -2.77192 0.00003 0.00000 -0.01763 -0.01766 -2.78957 D29 -2.91135 0.00013 0.00000 -0.00610 -0.00611 -2.91746 D30 0.06434 0.00014 0.00000 0.00346 0.00346 0.06780 D31 -1.14025 0.00070 0.00000 -0.01409 -0.01408 -1.15432 D32 1.83544 0.00071 0.00000 -0.00453 -0.00451 1.83093 D33 -1.20390 0.00024 0.00000 0.00994 0.00994 -1.19396 D34 0.88709 0.00041 0.00000 0.01432 0.01431 0.90140 D35 3.02770 0.00026 0.00000 0.01184 0.01184 3.03954 D36 -0.00723 0.00023 0.00000 0.00350 0.00349 -0.00374 D37 2.99403 0.00021 0.00000 0.01069 0.01068 3.00471 D38 -2.98431 0.00021 0.00000 -0.00637 -0.00636 -2.99067 D39 0.01695 0.00019 0.00000 0.00083 0.00083 0.01778 D40 -1.84733 0.00035 0.00000 -0.00944 -0.00944 -1.85677 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.040383 0.001800 NO RMS Displacement 0.012377 0.001200 NO Predicted change in Energy= 1.039438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045360 0.914640 0.367350 2 6 0 1.556322 -0.360387 -0.204796 3 1 0 -0.616726 1.726898 1.547446 4 6 0 -0.197792 0.797164 1.157710 5 6 0 0.690165 -1.550229 0.017675 6 6 0 -0.095663 -1.623574 1.159513 7 6 0 -0.547573 -0.415128 1.734786 8 1 0 0.894884 -2.436270 -0.586089 9 1 0 -0.477124 -2.574169 1.518785 10 1 0 -1.269640 -0.449874 2.553169 11 6 0 1.656738 2.096320 0.196288 12 1 0 2.567817 2.222537 -0.368438 13 1 0 1.293750 3.020118 0.620207 14 6 0 2.718941 -0.474987 -0.860896 15 1 0 3.396186 0.351730 -1.024533 16 1 0 3.077776 -1.404831 -1.279008 17 8 0 -0.669439 -0.822145 -1.173599 18 8 0 -2.770948 0.474730 -0.315205 19 16 0 -1.416219 0.375749 -0.760495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487994 0.000000 3 H 2.194293 3.485577 0.000000 4 C 1.477802 2.504648 1.091698 0.000000 5 C 2.514760 1.488438 3.845482 2.756520 0.000000 6 C 2.893439 2.487175 3.412867 2.422892 1.388056 7 C 2.485076 2.862054 2.151315 1.387449 2.401858 8 H 3.487161 2.211827 4.916188 3.832737 1.091563 9 H 3.976877 3.465035 4.303428 3.402100 2.159710 10 H 3.463947 3.949739 2.485179 2.156680 3.388266 11 C 1.341422 2.491257 2.670344 2.459963 3.776703 12 H 2.137721 2.778740 3.749344 3.465460 4.231834 13 H 2.135105 3.489611 2.486384 2.730409 4.649240 14 C 2.498104 1.339882 4.666378 3.768351 2.458447 15 H 2.789370 2.136394 4.960809 4.228153 3.467880 16 H 3.495876 2.135326 5.607665 4.638504 2.720884 17 O 2.886431 2.470994 3.728872 2.877432 1.948785 18 O 3.901745 4.408501 3.110959 2.982377 4.023752 19 S 2.760763 3.112346 2.791305 2.311205 2.958344 6 7 8 9 10 6 C 0.000000 7 C 1.412623 0.000000 8 H 2.165360 3.398847 0.000000 9 H 1.085458 2.170963 2.516330 0.000000 10 H 2.167503 1.091942 4.299520 2.492120 0.000000 11 C 4.223307 3.678768 4.662286 5.302437 4.538907 12 H 4.921517 4.592002 4.954852 5.986791 5.513950 13 H 4.877007 4.053847 5.602358 5.936286 4.727384 14 C 3.650110 4.172681 2.692459 4.503807 5.250262 15 H 4.567811 4.873926 3.771166 5.480135 5.934008 16 H 4.008110 4.817221 2.511776 4.672505 5.873461 17 O 2.532769 2.939255 2.323290 3.217997 3.793103 18 O 3.706052 3.152413 4.688883 4.233312 3.366956 19 S 3.070439 2.757982 3.644046 3.844351 3.418115 11 12 13 14 15 11 C 0.000000 12 H 1.079311 0.000000 13 H 1.079292 1.799112 0.000000 14 C 2.976161 2.746268 4.054701 0.000000 15 H 2.749487 2.148621 3.774348 1.081157 0.000000 16 H 4.056342 3.774519 5.135167 1.080828 1.803233 17 O 3.975566 4.516436 4.672776 3.420441 4.234325 18 O 4.742951 5.617835 4.886283 5.598091 6.209011 19 S 3.649502 4.408727 4.030255 4.222959 4.819703 16 17 18 19 16 H 0.000000 17 O 3.793712 0.000000 18 O 6.218459 2.614396 0.000000 19 S 4.861616 1.470811 1.429465 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 1.051250 0.913771 0.360947 2 6 0 1.560286 -0.375249 -0.180751 3 1 0 -0.620255 1.759603 1.503558 4 6 0 -0.203095 0.819841 1.136637 5 6 0 0.682471 -1.554539 0.051973 6 6 0 -0.118930 -1.601118 1.184355 7 6 0 -0.569455 -0.379031 1.731195 8 1 0 0.888598 -2.453041 -0.532590 9 1 0 -0.512145 -2.542148 1.555925 10 1 0 -1.302532 -0.393460 2.540348 11 6 0 1.673574 2.087676 0.176361 12 1 0 2.592961 2.196896 -0.378356 13 1 0 1.311856 3.021734 0.578313 14 6 0 2.730609 -0.510290 -0.819022 15 1 0 3.416066 0.308388 -0.988772 16 1 0 3.088052 -1.450255 -1.215114 17 8 0 -0.655811 -0.838901 -1.170577 18 8 0 -2.758840 0.488647 -0.364381 19 16 0 -1.399103 0.371747 -0.789614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564463 0.9416866 0.8588504 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 347.6865915773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003697 -0.001319 -0.001247 Ang= -0.47 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) = 0.643702937953E-02 A.U. after 15 cycles NFock= 14 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 -0.000104990 -0.000026825 -0.000022037 2 6 -0.000240350 -0.000022450 -0.000015564 3 1 -0.000055746 -0.000034800 -0.000096081 4 6 0.000271399 -0.000289888 0.000358455 5 6 0.000291871 -0.000268135 0.000793549 6 6 0.000403234 -0.000215560 -0.000485131 7 6 -0.000007143 0.000591395 -0.000085160 8 1 -0.000069469 0.000067623 -0.000026300 9 1 -0.000054469 0.000002847 -0.000052651 10 1 -0.000054412 -0.000008557 -0.000032369 11 6 0.000008676 0.000025193 -0.000012212 12 1 -0.000000780 0.000001117 0.000006417 13 1 0.000000684 -0.000001439 -0.000002733 14 6 0.000007372 -0.000017862 -0.000030326 15 1 0.000005795 0.000001323 0.000008984 16 1 0.000000352 -0.000001515 -0.000006320 17 8 -0.000471077 0.000627548 -0.000113153 18 8 0.000013272 0.000006579 -0.000093744 19 16 0.000055778 -0.000436591 -0.000093627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793549 RMS 0.000222469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537989 RMS 0.000130196 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 --- -0.06074 0.00202 0.00875 0.01079 0.01307 Eigenvalues --- 0.01710 0.01839 0.01939 0.01975 0.02090 Eigenvalues --- 0.02428 0.02872 0.04158 0.04415 0.04570 Eigenvalues --- 0.04877 0.06947 0.07838 0.08526 0.08569 Eigenvalues --- 0.08711 0.10168 0.10480 0.10683 0.10797 Eigenvalues --- 0.10932 0.13863 0.14227 0.14833 0.15652 Eigenvalues --- 0.17919 0.19519 0.25984 0.26316 0.26848 Eigenvalues --- 0.26934 0.27236 0.27917 0.27943 0.28097 Eigenvalues --- 0.29584 0.36911 0.37821 0.39037 0.45741 Eigenvalues --- 0.49745 0.56706 0.60434 0.73104 0.75622 Eigenvalues --- 0.77121 Eigenvectors required to have negative eigenvalues: R10 D23 D6 R18 D27 1 -0.76903 -0.20028 0.19256 0.19042 0.17129 D24 D13 D8 R11 D28 1 -0.17043 -0.16323 0.15702 -0.14625 0.14622 RFO step: Lambda0=1.092181052D-05 Lambda=-4.05977409D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237206 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81190 -0.00007 0.00000 -0.00005 -0.00005 2.81185 R2 2.79264 -0.00016 0.00000 0.00005 0.00005 2.79269 R3 2.53492 0.00003 0.00000 -0.00005 -0.00005 2.53487 R4 2.81274 -0.00012 0.00000 0.00019 0.00019 2.81293 R5 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R6 2.06301 -0.00004 0.00000 0.00002 0.00002 2.06303 R7 2.62190 -0.00036 0.00000 0.00103 0.00103 2.62293 R8 2.62305 -0.00051 0.00000 0.00087 0.00087 2.62392 R9 2.06275 -0.00005 0.00000 -0.00003 -0.00003 2.06272 R10 3.68267 0.00054 0.00000 -0.00945 -0.00945 3.67322 R11 2.66947 0.00031 0.00000 -0.00101 -0.00101 2.66846 R12 2.05122 0.00000 0.00000 -0.00004 -0.00004 2.05118 R13 2.06347 0.00001 0.00000 0.00004 0.00004 2.06352 R14 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R15 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04309 0.00000 0.00000 0.00003 0.00003 2.04312 R17 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R18 2.77943 -0.00044 0.00000 0.00124 0.00124 2.78067 R19 2.70130 -0.00004 0.00000 0.00040 0.00040 2.70169 A1 2.01130 -0.00008 0.00000 -0.00056 -0.00056 2.01074 A2 2.15232 0.00004 0.00000 0.00022 0.00022 2.15254 A3 2.11956 0.00004 0.00000 0.00034 0.00034 2.11990 A4 2.01272 0.00008 0.00000 -0.00038 -0.00038 2.01234 A5 2.16462 -0.00002 0.00000 0.00031 0.00031 2.16492 A6 2.10569 -0.00006 0.00000 0.00009 0.00009 2.10578 A7 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03309 A8 2.09900 0.00005 0.00000 -0.00060 -0.00061 2.09839 A9 2.09312 -0.00001 0.00000 -0.00041 -0.00042 2.09271 A10 2.08822 0.00002 0.00000 -0.00051 -0.00051 2.08771 A11 2.04549 -0.00005 0.00000 0.00019 0.00019 2.04569 A12 1.58676 0.00003 0.00000 -0.00013 -0.00013 1.58663 A13 2.11565 0.00004 0.00000 -0.00010 -0.00010 2.11555 A14 1.69877 0.00002 0.00000 0.00150 0.00150 1.70027 A15 1.66694 -0.00011 0.00000 0.00009 0.00009 1.66703 A16 2.06112 -0.00003 0.00000 -0.00060 -0.00060 2.06051 A17 2.11473 0.00000 0.00000 -0.00022 -0.00022 2.11451 A18 2.09666 0.00004 0.00000 0.00059 0.00059 2.09725 A19 2.09144 0.00001 0.00000 -0.00043 -0.00043 2.09101 A20 2.10161 0.00000 0.00000 -0.00018 -0.00018 2.10143 A21 2.08236 -0.00001 0.00000 0.00044 0.00044 2.08280 A22 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15585 0.00000 0.00000 -0.00008 -0.00008 2.15578 A26 2.15446 0.00000 0.00000 0.00007 0.00007 2.15453 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.07924 0.00052 0.00000 0.00153 0.00153 2.08078 A29 2.24602 -0.00001 0.00000 -0.00112 -0.00112 2.24490 D1 0.07454 0.00000 0.00000 -0.00143 -0.00143 0.07311 D2 -3.04836 0.00001 0.00000 -0.00212 -0.00212 -3.05048 D3 -3.07266 -0.00001 0.00000 -0.00092 -0.00092 -3.07358 D4 0.08762 0.00001 0.00000 -0.00161 -0.00161 0.08601 D5 -3.09269 0.00005 0.00000 0.00138 0.00138 -3.09131 D6 0.40813 -0.00007 0.00000 0.00463 0.00463 0.41275 D7 0.05440 0.00006 0.00000 0.00088 0.00088 0.05529 D8 -2.72797 -0.00007 0.00000 0.00413 0.00413 -2.72384 D9 -0.00025 0.00000 0.00000 -0.00025 -0.00025 -0.00050 D10 -3.12866 0.00000 0.00000 -0.00015 -0.00015 -3.12881 D11 3.13539 -0.00001 0.00000 0.00029 0.00029 3.13568 D12 0.00698 0.00000 0.00000 0.00039 0.00039 0.00737 D13 -0.53212 0.00004 0.00000 -0.00261 -0.00261 -0.53473 D14 2.88247 -0.00002 0.00000 -0.00096 -0.00096 2.88151 D15 1.19526 0.00008 0.00000 -0.00101 -0.00101 1.19426 D16 2.59146 0.00003 0.00000 -0.00194 -0.00194 2.58952 D17 -0.27713 -0.00004 0.00000 -0.00029 -0.00029 -0.27742 D18 -1.96433 0.00007 0.00000 -0.00034 -0.00034 -1.96467 D19 0.01100 0.00000 0.00000 0.00035 0.00035 0.01135 D20 -3.13363 0.00000 0.00000 0.00029 0.00029 -3.13335 D21 -3.11096 0.00002 0.00000 -0.00038 -0.00038 -3.11133 D22 0.02760 0.00001 0.00000 -0.00043 -0.00043 0.02716 D23 -0.46534 0.00008 0.00000 -0.00391 -0.00391 -0.46925 D24 2.81089 0.00008 0.00000 -0.00255 -0.00255 2.80834 D25 3.04779 -0.00005 0.00000 -0.00063 -0.00063 3.04716 D26 0.04083 -0.00004 0.00000 0.00073 0.00073 0.04156 D27 0.50836 -0.00005 0.00000 0.00357 0.00357 0.51193 D28 -2.78957 -0.00006 0.00000 0.00193 0.00193 -2.78764 D29 -2.91746 0.00000 0.00000 0.00189 0.00189 -2.91556 D30 0.06780 -0.00001 0.00000 0.00025 0.00025 0.06805 D31 -1.15432 -0.00010 0.00000 0.00294 0.00294 -1.15138 D32 1.83093 -0.00012 0.00000 0.00130 0.00130 1.83223 D33 -1.19396 -0.00014 0.00000 -0.00344 -0.00344 -1.19740 D34 0.90140 -0.00011 0.00000 -0.00383 -0.00383 0.89756 D35 3.03954 -0.00009 0.00000 -0.00362 -0.00362 3.03592 D36 -0.00374 -0.00004 0.00000 -0.00032 -0.00032 -0.00406 D37 3.00471 -0.00004 0.00000 -0.00172 -0.00172 3.00299 D38 -2.99067 -0.00003 0.00000 0.00138 0.00138 -2.98929 D39 0.01778 -0.00003 0.00000 -0.00002 -0.00002 0.01776 D40 -1.85677 -0.00018 0.00000 0.00087 0.00087 -1.85591 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.009656 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy= 3.432009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045572 0.915001 0.366751 2 6 0 1.556295 -0.360109 -0.205359 3 1 0 -0.619146 1.727166 1.543201 4 6 0 -0.199272 0.797420 1.154475 5 6 0 0.688949 -1.549329 0.016470 6 6 0 -0.095337 -1.622942 1.159910 7 6 0 -0.547601 -0.414718 1.734061 8 1 0 0.892570 -2.435270 -0.587782 9 1 0 -0.476003 -2.573724 1.519463 10 1 0 -1.269674 -0.448680 2.552502 11 6 0 1.657997 2.096364 0.197465 12 1 0 2.570141 2.222333 -0.365576 13 1 0 1.294909 3.020125 0.621361 14 6 0 2.718885 -0.475366 -0.861365 15 1 0 3.396660 0.350991 -1.024745 16 1 0 3.077225 -1.405350 -1.279597 17 8 0 -0.666499 -0.820780 -1.171084 18 8 0 -2.772375 0.469620 -0.313403 19 16 0 -1.416481 0.375539 -0.756877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 H 2.194295 3.485215 0.000000 4 C 1.477827 2.504204 1.091709 0.000000 5 C 2.514518 1.488537 3.844144 2.755218 0.000000 6 C 2.893428 2.487286 3.412405 2.422599 1.388516 7 C 2.485133 2.861941 2.151561 1.387995 2.401357 8 H 3.486955 2.212028 4.914493 3.831170 1.091546 9 H 3.976825 3.464871 4.303337 3.402118 2.159974 10 H 3.463740 3.949650 2.485192 2.157082 3.388081 11 C 1.341395 2.491359 2.670710 2.460197 3.776624 12 H 2.137693 2.778950 3.749690 3.465629 4.232054 13 H 2.135074 3.489666 2.486993 2.730788 4.648978 14 C 2.498273 1.339868 4.666427 3.768188 2.458584 15 H 2.789620 2.136352 4.961340 4.228360 3.468003 16 H 3.496013 2.135356 5.607496 4.638140 2.721100 17 O 2.882544 2.466912 3.723119 2.871428 1.943786 18 O 3.903549 4.408799 3.108826 2.980432 4.020664 19 S 2.759577 3.111711 2.784421 2.304962 2.955675 6 7 8 9 10 6 C 0.000000 7 C 1.412089 0.000000 8 H 2.165702 3.398187 0.000000 9 H 1.085436 2.170826 2.516475 0.000000 10 H 2.167319 1.091966 4.299212 2.492568 0.000000 11 C 4.222998 3.678494 4.662423 5.302014 4.538138 12 H 4.921180 4.591604 4.955490 5.986195 5.513045 13 H 4.876565 4.053527 5.602252 5.935811 4.726414 14 C 3.649977 4.172510 2.692860 4.503194 5.250124 15 H 4.567622 4.873860 3.771558 5.479459 5.933872 16 H 4.007953 4.816933 2.512381 4.671752 5.873307 17 O 2.530459 2.935795 2.318947 3.216853 3.790432 18 O 3.703512 3.150204 4.684602 4.230209 3.363747 19 S 3.068129 2.753948 3.641559 3.842444 3.413631 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976642 2.746909 4.055199 0.000000 15 H 2.750104 2.149315 3.775089 1.081174 0.000000 16 H 4.056836 3.775269 5.135672 1.080831 1.803253 17 O 3.973152 4.514999 4.670389 3.417025 4.231279 18 O 4.747155 5.622918 4.890977 5.598857 6.211044 19 S 3.650263 4.411000 4.030510 4.223294 4.820651 16 17 18 19 16 H 0.000000 17 O 3.790641 0.000000 18 O 6.218269 2.614473 0.000000 19 S 4.861913 1.471469 1.429675 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 1.051934 0.913789 0.359600 2 6 0 1.560103 -0.376533 -0.179740 3 1 0 -0.622614 1.762624 1.495515 4 6 0 -0.205016 0.821967 1.131363 5 6 0 0.679733 -1.554051 0.052945 6 6 0 -0.121451 -1.598570 1.186126 7 6 0 -0.571760 -0.375552 1.729675 8 1 0 0.884566 -2.453446 -0.530668 9 1 0 -0.515185 -2.538906 1.558839 10 1 0 -1.305750 -0.387394 2.538073 11 6 0 1.676599 2.086558 0.175901 12 1 0 2.597743 2.193925 -0.376237 13 1 0 1.315224 3.021471 0.576154 14 6 0 2.730971 -0.514211 -0.816417 15 1 0 3.417918 0.303223 -0.986249 16 1 0 3.087465 -1.455194 -1.210953 17 8 0 -0.652400 -0.838306 -1.168298 18 8 0 -2.759469 0.485888 -0.366901 19 16 0 -1.398193 0.372041 -0.788726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590150 0.9421451 0.8589311 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 347.7618227224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000671 0.000375 0.000317 Ang= 0.10 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) = 0.644063947425E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000008445 0.000001058 -0.000009821 2 6 -0.000011204 -0.000003683 0.000010405 3 1 0.000003507 0.000005140 0.000007017 4 6 -0.000012245 0.000025272 -0.000001401 5 6 0.000015982 -0.000002913 0.000000866 6 6 0.000003756 0.000006492 0.000001172 7 6 -0.000002819 -0.000034170 0.000018280 8 1 -0.000003486 0.000006187 -0.000001564 9 1 -0.000003631 -0.000000483 -0.000002060 10 1 -0.000001283 -0.000001291 -0.000000018 11 6 -0.000001139 -0.000001083 -0.000000611 12 1 0.000000228 0.000000101 -0.000000226 13 1 -0.000000123 0.000000343 -0.000000040 14 6 -0.000000577 0.000000746 -0.000002840 15 1 0.000000018 -0.000000051 -0.000000264 16 1 0.000000050 -0.000000021 -0.000000110 17 8 -0.000003256 -0.000016199 0.000003384 18 8 0.000005002 0.000000535 0.000015228 19 16 0.000002777 0.000014020 -0.000037396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037396 RMS 0.000009695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033342 RMS 0.000009083 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 --- -0.06032 0.00200 0.00892 0.01079 0.01305 Eigenvalues --- 0.01702 0.01841 0.01938 0.01968 0.02095 Eigenvalues --- 0.02441 0.02871 0.04142 0.04416 0.04573 Eigenvalues --- 0.04982 0.06969 0.07862 0.08526 0.08571 Eigenvalues --- 0.08720 0.10173 0.10479 0.10683 0.10798 Eigenvalues --- 0.10931 0.13874 0.14244 0.14833 0.15663 Eigenvalues --- 0.17931 0.19573 0.25984 0.26323 0.26848 Eigenvalues --- 0.26935 0.27238 0.27924 0.27943 0.28098 Eigenvalues --- 0.29860 0.36916 0.37832 0.39039 0.45743 Eigenvalues --- 0.49746 0.56707 0.60448 0.73142 0.75623 Eigenvalues --- 0.77127 Eigenvectors required to have negative eigenvalues: R10 D23 D6 R18 D27 1 -0.77475 -0.19705 0.18897 0.18837 0.17351 D13 D24 D8 R11 D28 1 -0.16585 -0.16484 0.15466 -0.14505 0.14321 RFO step: Lambda0=6.981003553D-10 Lambda=-6.26894508D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023157 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R2 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R3 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R4 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R5 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R6 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R7 2.62293 0.00003 0.00000 0.00004 0.00004 2.62297 R8 2.62392 0.00001 0.00000 0.00000 0.00000 2.62392 R9 2.06272 0.00000 0.00000 -0.00002 -0.00002 2.06271 R10 3.67322 0.00001 0.00000 -0.00018 -0.00018 3.67304 R11 2.66846 -0.00001 0.00000 -0.00001 -0.00001 2.66845 R12 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78067 0.00000 0.00000 0.00002 0.00002 2.78069 R19 2.70169 0.00000 0.00000 0.00001 0.00001 2.70170 A1 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01073 A2 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A3 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A4 2.01234 0.00000 0.00000 0.00003 0.00003 2.01237 A5 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A6 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A7 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A8 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09837 A9 2.09271 0.00001 0.00000 0.00000 0.00000 2.09270 A10 2.08771 -0.00001 0.00000 -0.00004 -0.00004 2.08767 A11 2.04569 0.00001 0.00000 0.00002 0.00002 2.04571 A12 1.58663 -0.00001 0.00000 0.00014 0.00014 1.58676 A13 2.11555 -0.00001 0.00000 0.00003 0.00003 2.11558 A14 1.70027 0.00002 0.00000 0.00002 0.00002 1.70029 A15 1.66703 -0.00001 0.00000 -0.00020 -0.00020 1.66683 A16 2.06051 0.00002 0.00000 0.00001 0.00001 2.06053 A17 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A18 2.09725 -0.00001 0.00000 -0.00001 -0.00001 2.09724 A19 2.09101 -0.00001 0.00000 0.00001 0.00001 2.09101 A20 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A21 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08078 0.00001 0.00000 0.00003 0.00003 2.08080 A29 2.24490 0.00001 0.00000 -0.00001 -0.00001 2.24489 D1 0.07311 0.00001 0.00000 0.00007 0.00007 0.07318 D2 -3.05048 0.00001 0.00000 0.00001 0.00001 -3.05047 D3 -3.07358 0.00000 0.00000 0.00006 0.00006 -3.07352 D4 0.08601 0.00000 0.00000 0.00001 0.00001 0.08602 D5 -3.09131 -0.00001 0.00000 -0.00008 -0.00008 -3.09139 D6 0.41275 -0.00001 0.00000 -0.00005 -0.00005 0.41270 D7 0.05529 0.00000 0.00000 -0.00008 -0.00008 0.05521 D8 -2.72384 0.00000 0.00000 -0.00004 -0.00004 -2.72388 D9 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D10 -3.12881 0.00000 0.00000 0.00001 0.00001 -3.12880 D11 3.13568 0.00000 0.00000 0.00001 0.00001 3.13569 D12 0.00737 0.00000 0.00000 0.00001 0.00001 0.00738 D13 -0.53473 0.00000 0.00000 -0.00006 -0.00006 -0.53480 D14 2.88151 0.00000 0.00000 -0.00012 -0.00012 2.88139 D15 1.19426 0.00002 0.00000 0.00003 0.00003 1.19429 D16 2.58952 0.00000 0.00000 -0.00001 -0.00001 2.58951 D17 -0.27742 0.00000 0.00000 -0.00007 -0.00007 -0.27749 D18 -1.96467 0.00002 0.00000 0.00008 0.00008 -1.96459 D19 0.01135 0.00000 0.00000 0.00004 0.00004 0.01139 D20 -3.13335 0.00000 0.00000 0.00002 0.00002 -3.13333 D21 -3.11133 0.00000 0.00000 -0.00002 -0.00002 -3.11135 D22 0.02716 0.00000 0.00000 -0.00004 -0.00004 0.02713 D23 -0.46925 0.00000 0.00000 0.00002 0.00002 -0.46923 D24 2.80834 0.00000 0.00000 0.00008 0.00008 2.80842 D25 3.04716 0.00000 0.00000 0.00006 0.00006 3.04722 D26 0.04156 0.00000 0.00000 0.00011 0.00011 0.04167 D27 0.51193 0.00000 0.00000 0.00004 0.00004 0.51197 D28 -2.78764 0.00000 0.00000 -0.00009 -0.00009 -2.78773 D29 -2.91556 0.00000 0.00000 0.00009 0.00009 -2.91547 D30 0.06805 0.00000 0.00000 -0.00003 -0.00003 0.06802 D31 -1.15138 0.00000 0.00000 -0.00012 -0.00012 -1.15150 D32 1.83223 0.00000 0.00000 -0.00025 -0.00025 1.83198 D33 -1.19740 0.00003 0.00000 0.00068 0.00068 -1.19672 D34 0.89756 0.00002 0.00000 0.00066 0.00066 0.89823 D35 3.03592 0.00002 0.00000 0.00066 0.00066 3.03658 D36 -0.00406 0.00000 0.00000 -0.00002 -0.00002 -0.00408 D37 3.00299 0.00000 0.00000 -0.00008 -0.00008 3.00292 D38 -2.98929 0.00000 0.00000 0.00010 0.00010 -2.98919 D39 0.01776 0.00000 0.00000 0.00005 0.00005 0.01781 D40 -1.85591 0.00003 0.00000 0.00016 0.00016 -1.85575 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.099568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4778 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(4,7) 1.388 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,17) 1.9438 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4121 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R13 R(7,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -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(17,19) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.2068 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.3314 -DE/DX = 0.0 ! ! A3 A(4,1,11) 121.4612 -DE/DX = 0.0 ! ! A4 A(1,2,5) 115.2985 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.041 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.6524 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.4877 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.2287 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.9032 -DE/DX = 0.0 ! ! A10 A(2,5,6) 119.6168 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2092 -DE/DX = 0.0 ! ! A12 A(2,5,17) 90.907 -DE/DX = 0.0 ! ! A13 A(6,5,8) 121.2119 -DE/DX = 0.0 ! ! A14 A(6,5,17) 97.4183 -DE/DX = 0.0 ! ! A15 A(8,5,17) 95.5138 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.0587 -DE/DX = 0.0 ! ! A17 A(5,6,9) 121.1523 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.1638 -DE/DX = 0.0 ! ! A19 A(4,7,6) 119.8058 -DE/DX = 0.0 ! ! A20 A(4,7,10) 120.4033 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.3357 -DE/DX = 0.0 ! ! A22 A(1,11,12) 123.6745 -DE/DX = 0.0 ! ! A23 A(1,11,13) 123.4103 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9114 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.4456 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(5,17,19) 119.2197 -DE/DX = 0.0 ! ! A29 A(17,19,18) 128.6233 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 4.1892 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.7796 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -176.1033 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 4.9279 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -177.1189 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 23.6489 -DE/DX = 0.0 ! ! D7 D(11,1,4,3) 3.1677 -DE/DX = 0.0 ! ! D8 D(11,1,4,7) -156.0646 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -0.0284 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -179.2674 -DE/DX = 0.0 ! ! D11 D(4,1,11,12) 179.6613 -DE/DX = 0.0 ! ! D12 D(4,1,11,13) 0.4223 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -30.6379 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 165.0984 -DE/DX = 0.0 ! ! D15 D(1,2,5,17) 68.4259 -DE/DX = 0.0 ! ! D16 D(14,2,5,6) 148.3687 -DE/DX = 0.0 ! ! D17 D(14,2,5,8) -15.8949 -DE/DX = 0.0 ! ! D18 D(14,2,5,17) -112.5675 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) 0.6501 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) -179.5275 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) -178.2661 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) 1.5563 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -26.886 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 160.9061 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) 174.5892 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 2.3813 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) 29.3313 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) -159.7203 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) -167.0495 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) 3.8989 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -65.9692 -DE/DX = 0.0 ! ! D32 D(17,5,6,9) 104.9793 -DE/DX = 0.0 ! ! D33 D(2,5,17,19) -68.6059 -DE/DX = 0.0 ! ! D34 D(6,5,17,19) 51.4267 -DE/DX = 0.0 ! ! D35 D(8,5,17,19) 173.9455 -DE/DX = 0.0 ! ! D36 D(5,6,7,4) -0.2326 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 172.0588 -DE/DX = 0.0 ! ! D38 D(9,6,7,4) -171.2739 -DE/DX = 0.0 ! ! D39 D(9,6,7,10) 1.0175 -DE/DX = 0.0 ! ! D40 D(5,17,19,18) -106.3357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045572 0.915001 0.366751 2 6 0 1.556295 -0.360109 -0.205359 3 1 0 -0.619146 1.727166 1.543201 4 6 0 -0.199272 0.797420 1.154475 5 6 0 0.688949 -1.549329 0.016470 6 6 0 -0.095337 -1.622942 1.159910 7 6 0 -0.547601 -0.414718 1.734061 8 1 0 0.892570 -2.435270 -0.587782 9 1 0 -0.476003 -2.573724 1.519463 10 1 0 -1.269674 -0.448680 2.552502 11 6 0 1.657997 2.096364 0.197465 12 1 0 2.570141 2.222333 -0.365576 13 1 0 1.294909 3.020125 0.621361 14 6 0 2.718885 -0.475366 -0.861365 15 1 0 3.396660 0.350991 -1.024745 16 1 0 3.077225 -1.405350 -1.279597 17 8 0 -0.666499 -0.820780 -1.171084 18 8 0 -2.772375 0.469620 -0.313403 19 16 0 -1.416481 0.375539 -0.756877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 H 2.194295 3.485215 0.000000 4 C 1.477827 2.504204 1.091709 0.000000 5 C 2.514518 1.488537 3.844144 2.755218 0.000000 6 C 2.893428 2.487286 3.412405 2.422599 1.388516 7 C 2.485133 2.861941 2.151561 1.387995 2.401357 8 H 3.486955 2.212028 4.914493 3.831170 1.091546 9 H 3.976825 3.464871 4.303337 3.402118 2.159974 10 H 3.463740 3.949650 2.485192 2.157082 3.388081 11 C 1.341395 2.491359 2.670710 2.460197 3.776624 12 H 2.137693 2.778950 3.749690 3.465629 4.232054 13 H 2.135074 3.489666 2.486993 2.730788 4.648978 14 C 2.498273 1.339868 4.666427 3.768188 2.458584 15 H 2.789620 2.136352 4.961340 4.228360 3.468003 16 H 3.496013 2.135356 5.607496 4.638140 2.721100 17 O 2.882544 2.466912 3.723119 2.871428 1.943786 18 O 3.903549 4.408799 3.108826 2.980432 4.020664 19 S 2.759577 3.111711 2.784421 2.304962 2.955675 6 7 8 9 10 6 C 0.000000 7 C 1.412089 0.000000 8 H 2.165702 3.398187 0.000000 9 H 1.085436 2.170826 2.516475 0.000000 10 H 2.167319 1.091966 4.299212 2.492568 0.000000 11 C 4.222998 3.678494 4.662423 5.302014 4.538138 12 H 4.921180 4.591604 4.955490 5.986195 5.513045 13 H 4.876565 4.053527 5.602252 5.935811 4.726414 14 C 3.649977 4.172510 2.692860 4.503194 5.250124 15 H 4.567622 4.873860 3.771558 5.479459 5.933872 16 H 4.007953 4.816933 2.512381 4.671752 5.873307 17 O 2.530459 2.935795 2.318947 3.216853 3.790432 18 O 3.703512 3.150204 4.684602 4.230209 3.363747 19 S 3.068129 2.753948 3.641559 3.842444 3.413631 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976642 2.746909 4.055199 0.000000 15 H 2.750104 2.149315 3.775089 1.081174 0.000000 16 H 4.056836 3.775269 5.135672 1.080831 1.803253 17 O 3.973152 4.514999 4.670389 3.417025 4.231279 18 O 4.747155 5.622918 4.890977 5.598857 6.211044 19 S 3.650263 4.411000 4.030510 4.223294 4.820651 16 17 18 19 16 H 0.000000 17 O 3.790641 0.000000 18 O 6.218269 2.614473 0.000000 19 S 4.861913 1.471469 1.429675 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 1.051934 0.913789 0.359600 2 6 0 1.560103 -0.376533 -0.179740 3 1 0 -0.622614 1.762624 1.495515 4 6 0 -0.205016 0.821967 1.131363 5 6 0 0.679733 -1.554051 0.052945 6 6 0 -0.121451 -1.598570 1.186126 7 6 0 -0.571760 -0.375552 1.729675 8 1 0 0.884566 -2.453446 -0.530668 9 1 0 -0.515185 -2.538906 1.558839 10 1 0 -1.305750 -0.387394 2.538073 11 6 0 1.676599 2.086558 0.175901 12 1 0 2.597743 2.193925 -0.376237 13 1 0 1.315224 3.021471 0.576154 14 6 0 2.730971 -0.514211 -0.816417 15 1 0 3.417918 0.303223 -0.986249 16 1 0 3.087465 -1.455194 -1.210953 17 8 0 -0.652400 -0.838306 -1.168298 18 8 0 -2.759469 0.485888 -0.366901 19 16 0 -1.398193 0.372041 -0.788726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590150 0.9421451 0.8589311 ********************************************************************** 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 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 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 -- 0.07911 0.09707 0.13078 0.13465 0.14824 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 -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.09587 -0.31217 -0.20572 -0.29257 -0.33512 2 1PX -0.03571 0.02285 -0.00693 -0.14015 0.05900 3 1PY -0.02632 0.06632 0.01799 -0.06305 -0.17931 4 1PZ 0.00354 -0.00081 -0.00965 0.08624 -0.06567 5 2 C 1S 0.07714 -0.33116 -0.20278 -0.31862 0.28881 6 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07029 7 1PY 0.00483 -0.00401 -0.01203 -0.08996 -0.19272 8 1PZ 0.01454 -0.03320 -0.02214 0.06771 -0.07194 9 3 H 1S 0.04678 -0.07392 -0.06400 0.03669 -0.16197 10 4 C 1S 0.14402 -0.26347 -0.17427 0.14108 -0.34807 11 1PX -0.01458 -0.06247 -0.03114 -0.09308 -0.05649 12 1PY -0.04762 0.08563 0.03551 -0.13502 -0.03350 13 1PZ -0.03495 0.02213 -0.00341 0.08531 0.01380 14 5 C 1S 0.08923 -0.31015 -0.14160 0.10928 0.37112 15 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05110 16 1PY 0.03926 -0.09045 -0.02805 -0.04169 0.01022 17 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00381 18 6 C 1S 0.10122 -0.27312 -0.14404 0.35307 0.16298 19 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 20 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 21 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 22 7 C 1S 0.13047 -0.26550 -0.16750 0.38709 -0.13402 23 1PX 0.01133 -0.06620 -0.03452 0.02424 -0.00240 24 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13036 25 1PZ -0.05634 0.08341 0.03588 -0.05444 0.00743 26 8 H 1S 0.02157 -0.09743 -0.04475 0.02224 0.17206 27 9 H 1S 0.02615 -0.07595 -0.04270 0.13012 0.06588 28 10 H 1S 0.03843 -0.07349 -0.05426 0.14774 -0.05681 29 11 C 1S 0.02723 -0.13589 -0.11834 -0.31358 -0.33670 30 1PX -0.01405 0.03616 0.02340 0.02109 0.08534 31 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 32 1PZ 0.00299 -0.00850 -0.00912 0.00720 -0.03918 33 12 H 1S 0.00720 -0.04804 -0.04422 -0.14006 -0.10424 34 13 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 35 14 C 1S 0.01831 -0.14981 -0.12291 -0.34721 0.30607 36 1PX -0.01550 0.07821 0.04869 0.08866 -0.09073 37 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04503 38 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03913 39 15 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08967 40 16 H 1S 0.00530 -0.04991 -0.04146 -0.11961 0.14041 41 17 O 1S 0.38060 -0.21638 0.61724 -0.07585 0.03556 42 1PX -0.12135 -0.03936 -0.10600 0.01916 0.03749 43 1PY 0.16576 -0.03562 0.17019 -0.03687 -0.03339 44 1PZ 0.08657 -0.05817 0.03302 0.02402 0.02381 45 18 O 1S 0.46269 0.40690 -0.38587 -0.02776 0.07626 46 1PX 0.25084 0.14057 -0.09903 -0.01003 0.00909 47 1PY -0.04843 -0.00704 -0.02097 0.00249 -0.00684 48 1PZ -0.07105 -0.05438 0.01863 0.01521 -0.01368 49 19 S 1S 0.60944 0.10617 0.10001 -0.04456 -0.02020 50 1PX -0.12713 -0.26912 0.26946 0.00180 -0.05260 51 1PY -0.16402 0.07763 -0.24153 0.01686 -0.02020 52 1PZ 0.06208 0.02619 -0.14685 0.04501 -0.02513 53 1D 0 -0.04558 -0.01300 -0.01205 0.00824 -0.00665 54 1D+1 -0.04295 -0.02579 0.00203 0.00744 -0.00661 55 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 56 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 57 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 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 -0.13670 -0.13257 -0.22264 -0.01148 -0.20528 2 1PX -0.08549 0.19024 -0.12506 -0.08286 0.15205 3 1PY -0.14357 0.18821 0.25555 0.04209 -0.01521 4 1PZ 0.03765 -0.06498 0.12042 0.01192 -0.10745 5 2 C 1S 0.11435 -0.15250 -0.23522 -0.09439 0.19072 6 1PX 0.19109 0.21739 0.07345 0.05182 -0.08653 7 1PY 0.01446 0.05180 -0.27500 -0.00470 -0.16356 8 1PZ -0.09950 -0.09087 -0.11060 -0.01134 -0.00702 9 3 H 1S 0.11843 -0.10621 0.24489 0.03020 -0.06850 10 4 C 1S 0.27440 -0.24969 0.27636 0.03114 -0.13713 11 1PX -0.11087 -0.08294 -0.11754 -0.00700 -0.19289 12 1PY -0.09733 -0.06291 0.14270 0.07558 -0.14520 13 1PZ 0.10494 0.08884 0.10137 -0.12681 0.12192 14 5 C 1S -0.33716 -0.19086 0.25703 0.01050 0.12450 15 1PX 0.09981 -0.10035 0.00879 -0.02738 0.19028 16 1PY 0.07610 -0.08587 -0.18251 -0.07808 0.11418 17 1PZ -0.08857 0.09586 -0.09860 0.12716 -0.14078 18 6 C 1S -0.25409 0.31612 -0.10313 0.12723 -0.23287 19 1PX -0.10196 -0.13684 0.08782 0.03477 0.00723 20 1PY 0.12111 0.02043 -0.09793 -0.09382 0.15078 21 1PZ 0.15132 0.15805 -0.14990 -0.04458 0.01534 22 7 C 1S 0.29094 0.27484 -0.05401 -0.15731 0.20190 23 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10864 24 1PY 0.18131 -0.22785 0.22437 -0.04592 0.08967 25 1PZ 0.02152 0.06791 -0.00057 -0.07959 0.08437 26 8 H 1S -0.14885 -0.08234 0.24118 -0.00368 0.06487 27 9 H 1S -0.12290 0.19088 -0.04567 0.08859 -0.18386 28 10 H 1S 0.15099 0.17474 -0.01385 -0.11610 0.17398 29 11 C 1S -0.31828 0.32231 0.18889 -0.03289 0.23911 30 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14368 31 1PY 0.02427 0.04529 0.17898 0.01045 0.16592 32 1PZ -0.00798 -0.03196 0.03870 0.00527 -0.06510 33 12 H 1S -0.12579 0.20263 0.08858 -0.02819 0.20767 34 13 H 1S -0.14103 0.15068 0.19037 -0.00363 0.15954 35 14 C 1S 0.36804 0.26028 0.17632 0.10771 -0.22134 36 1PX -0.01918 0.08249 0.11022 0.07720 -0.20030 37 1PY 0.00186 0.03997 -0.12433 -0.01256 -0.03570 38 1PZ 0.01034 -0.03101 -0.08883 -0.03639 0.08847 39 15 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 40 16 H 1S 0.16220 0.12232 0.18650 0.08046 -0.14875 41 17 O 1S -0.03826 0.04947 0.10091 -0.46686 -0.17061 42 1PX -0.03847 -0.07467 0.06041 -0.15658 -0.00899 43 1PY 0.04798 0.00619 -0.09034 0.24142 0.09264 44 1PZ -0.03249 -0.03576 0.01852 0.06531 0.03345 45 18 O 1S -0.07644 0.00478 0.03280 -0.46372 -0.18802 46 1PX 0.00414 -0.01109 -0.01144 0.22392 0.10930 47 1PY 0.00241 -0.01337 0.00990 -0.00799 -0.01128 48 1PZ 0.01257 -0.01124 0.02393 -0.05701 -0.02901 49 19 S 1S 0.03621 -0.02964 -0.05031 0.48304 0.18344 50 1PX 0.03572 -0.03715 -0.00151 0.07596 0.00604 51 1PY 0.00528 -0.05084 0.02053 0.04414 0.00633 52 1PZ 0.02395 -0.05016 0.04850 0.00856 -0.00181 53 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 54 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00189 55 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 56 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00126 57 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.09972 0.02632 -0.20386 -0.05274 -0.00964 2 1PX -0.05172 0.22611 -0.00372 -0.13463 0.01236 3 1PY -0.13608 -0.09887 -0.15465 -0.00282 -0.00260 4 1PZ 0.01242 -0.17700 0.01701 -0.14166 0.10039 5 2 C 1S -0.10339 -0.06990 0.18694 0.04994 0.00996 6 1PX -0.12874 0.01817 0.19208 -0.06239 0.10213 7 1PY 0.02652 0.31614 0.04838 0.01710 0.00396 8 1PZ 0.08537 0.01136 -0.01160 -0.18023 -0.00387 9 3 H 1S -0.18854 0.03498 0.24721 0.05805 -0.02996 10 4 C 1S -0.02102 0.01762 0.19869 -0.00600 0.02201 11 1PX 0.04026 -0.23082 -0.13741 -0.13697 0.08570 12 1PY -0.28384 -0.08686 0.15132 0.12916 -0.05495 13 1PZ -0.06885 0.11493 0.11204 -0.24821 0.05038 14 5 C 1S -0.01958 0.09424 -0.12942 -0.10202 -0.04281 15 1PX -0.13305 -0.20468 -0.04228 -0.13312 -0.05149 16 1PY 0.20434 -0.23604 0.06848 0.13847 -0.00168 17 1PZ 0.13770 -0.01710 0.23051 -0.21472 -0.02403 18 6 C 1S -0.05228 -0.06456 0.17650 0.04281 0.02843 19 1PX 0.12412 0.04548 0.05907 -0.27180 0.00264 20 1PY 0.30011 -0.15694 -0.19115 -0.01463 0.09594 21 1PZ -0.18095 -0.22290 -0.01403 0.05139 0.02319 22 7 C 1S -0.03603 0.01087 -0.17097 -0.06867 0.00832 23 1PX 0.21681 -0.13292 0.10665 -0.15199 0.15639 24 1PY 0.05257 0.25669 0.10030 -0.18463 -0.02355 25 1PZ -0.29301 0.01506 -0.11513 -0.09944 -0.09049 26 8 H 1S -0.18362 0.15487 -0.20183 -0.06595 -0.01291 27 9 H 1S -0.25814 -0.00500 0.17978 0.10776 -0.03722 28 10 H 1S -0.25734 0.07058 -0.19350 -0.01347 -0.12124 29 11 C 1S 0.09136 -0.04693 0.03385 0.00578 -0.00103 30 1PX 0.17094 0.19046 0.18135 -0.03869 -0.00433 31 1PY 0.19105 -0.22796 0.26193 0.11627 0.03616 32 1PZ -0.06952 -0.16654 -0.04595 -0.06552 0.06930 33 12 H 1S 0.18203 0.12992 0.15271 0.01083 -0.02441 34 13 H 1S 0.09571 -0.22944 0.12370 0.06453 0.03880 35 14 C 1S 0.08662 -0.01815 -0.04833 0.00249 0.00424 36 1PX 0.24746 0.10955 -0.25779 -0.10760 -0.06985 37 1PY 0.03870 0.31736 0.16776 0.01311 0.04045 38 1PZ -0.11404 -0.00911 0.20685 -0.04938 0.07076 39 15 H 1S 0.18336 0.20043 -0.06813 -0.03352 -0.01856 40 16 H 1S 0.09854 -0.15637 -0.23349 -0.02035 -0.05791 41 17 O 1S -0.02231 0.02098 0.01658 0.08215 0.25925 42 1PX 0.04843 0.04884 -0.10764 0.35969 0.10666 43 1PY 0.00069 -0.11721 0.04660 -0.12873 -0.44945 44 1PZ 0.12385 0.10713 -0.06726 0.28538 -0.21375 45 18 O 1S 0.05702 -0.07675 0.07430 -0.02907 -0.33214 46 1PX -0.03923 0.09265 -0.09428 0.14351 0.45369 47 1PY -0.01048 -0.00731 -0.00007 0.10516 0.06853 48 1PZ 0.05967 0.04840 0.02200 0.25009 -0.28056 49 19 S 1S -0.04478 0.02686 -0.06437 0.04709 0.02765 50 1PX 0.04500 -0.01622 0.01323 0.13913 -0.32972 51 1PY -0.02536 0.01389 -0.03430 0.16462 0.18630 52 1PZ 0.08929 0.11885 -0.03172 0.37498 -0.03905 53 1D 0 -0.00049 0.00585 0.00423 0.01047 -0.00126 54 1D+1 0.00697 0.00234 -0.00041 -0.00455 -0.00194 55 1D-1 -0.01288 -0.01429 0.01518 -0.03005 -0.01070 56 1D+2 0.00107 0.00134 -0.01897 0.02439 0.05891 57 1D-2 -0.00368 0.00881 -0.00338 -0.00577 0.03262 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.01059 -0.04801 -0.03309 -0.04107 0.04611 2 1PX 0.12797 0.17915 0.06587 -0.10302 0.08194 3 1PY 0.27207 0.16236 0.21250 0.05921 -0.08447 4 1PZ 0.01766 -0.09130 -0.10241 0.04505 -0.01960 5 2 C 1S -0.02457 0.02872 -0.07791 -0.00654 0.04392 6 1PX 0.28661 -0.10845 0.15777 0.12186 0.02604 7 1PY -0.06488 -0.10044 -0.03858 0.05881 0.11782 8 1PZ -0.11768 0.08704 -0.18283 -0.08085 0.07491 9 3 H 1S -0.05112 0.28631 -0.05483 -0.04180 -0.19689 10 4 C 1S -0.03435 -0.06154 0.02827 -0.07224 -0.08707 11 1PX -0.07728 -0.21603 -0.10962 0.07339 -0.03748 12 1PY -0.09734 0.37080 -0.15717 0.03648 -0.28050 13 1PZ 0.03847 0.14278 0.00396 -0.05826 0.05395 14 5 C 1S -0.02775 0.05373 -0.02176 0.08924 -0.05843 15 1PX -0.11914 -0.07943 -0.02062 -0.07234 -0.14870 16 1PY -0.04984 0.35214 -0.11330 -0.08453 0.02906 17 1PZ 0.06479 0.27607 -0.00858 -0.00067 0.21465 18 6 C 1S 0.00163 0.04564 0.04400 -0.04625 -0.00804 19 1PX 0.01794 0.18596 0.02094 0.06421 0.13068 20 1PY 0.16144 0.19004 0.10867 0.18228 -0.31304 21 1PZ -0.15007 -0.16347 -0.00467 -0.10079 -0.19556 22 7 C 1S 0.01959 -0.02956 0.03579 0.06213 0.00074 23 1PX 0.05711 -0.10380 0.16383 -0.04345 -0.13683 24 1PY 0.02881 -0.10247 0.04094 -0.09806 0.33610 25 1PZ -0.18680 0.13963 -0.23079 0.07249 0.11168 26 8 H 1S -0.02994 -0.30705 0.05822 0.08036 -0.16104 27 9 H 1S -0.13700 -0.17914 -0.05153 -0.18175 0.11099 28 10 H 1S -0.11867 0.11299 -0.19431 0.09811 0.13394 29 11 C 1S 0.00806 -0.01149 0.02049 -0.03595 0.02598 30 1PX -0.20068 -0.08113 -0.00466 -0.29585 -0.23047 31 1PY -0.20157 -0.20170 -0.24707 0.21328 0.16060 32 1PZ 0.11684 0.00767 -0.10493 0.20589 0.20224 33 12 H 1S -0.18195 -0.07465 0.01974 -0.23976 -0.20810 34 13 H 1S -0.04624 -0.10209 -0.17292 0.23808 0.22667 35 14 C 1S 0.00955 0.01146 -0.00635 0.03471 0.03103 36 1PX -0.26276 0.11220 -0.19407 -0.02287 -0.02240 37 1PY -0.07596 -0.02652 -0.07425 0.50511 -0.22503 38 1PZ 0.14354 -0.03224 0.02705 0.10725 0.00594 39 15 H 1S -0.18069 0.04708 -0.13345 0.25352 -0.13948 40 16 H 1S -0.05185 0.04936 -0.01128 -0.33562 0.15499 41 17 O 1S -0.06350 0.05256 0.02831 -0.03300 0.05504 42 1PX -0.22423 0.07818 0.23832 0.07241 0.09803 43 1PY -0.13583 0.00704 0.23937 0.11097 0.02667 44 1PZ 0.27236 -0.00754 -0.20849 0.00306 -0.00484 45 18 O 1S -0.02682 -0.03039 0.11469 0.05547 -0.00254 46 1PX 0.02028 0.06198 -0.13241 -0.08934 0.07645 47 1PY -0.26615 0.11163 0.40071 0.11182 0.21145 48 1PZ 0.18374 -0.03840 -0.05282 -0.04787 0.08949 49 19 S 1S -0.08383 0.00285 0.10267 0.04552 0.01757 50 1PX -0.05181 -0.02266 0.18411 0.07607 0.04464 51 1PY -0.26137 0.09150 0.29532 0.06951 0.12612 52 1PZ 0.22072 -0.02566 -0.15099 -0.07980 0.05261 53 1D 0 0.00457 -0.00825 0.00584 -0.00753 0.00091 54 1D+1 0.00503 -0.01032 -0.00526 0.00598 -0.02159 55 1D-1 -0.02486 0.00604 0.03025 0.00416 0.00905 56 1D+2 -0.04147 0.01006 0.01767 0.00297 0.00735 57 1D-2 0.03846 -0.02297 -0.06939 -0.02537 -0.04157 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.00349 -0.06103 -0.02320 0.01051 0.01263 2 1PX 0.05325 0.22184 0.00728 0.30713 0.14582 3 1PY 0.01720 0.13857 0.11390 -0.20489 -0.14900 4 1PZ 0.22583 -0.05536 0.34598 0.08152 0.10389 5 2 C 1S -0.03137 0.05275 -0.03860 0.04116 -0.02718 6 1PX 0.14685 -0.22137 0.10161 0.01007 0.06744 7 1PY -0.13921 -0.14693 -0.21154 0.20075 0.22956 8 1PZ 0.24744 0.04124 -0.00765 0.22762 -0.02712 9 3 H 1S -0.04345 0.01122 -0.09555 0.17314 0.10493 10 4 C 1S -0.02548 -0.01041 0.01148 -0.02920 -0.02886 11 1PX 0.11631 -0.19271 0.28637 -0.12619 0.08765 12 1PY 0.00864 -0.15032 -0.05502 0.13169 0.13112 13 1PZ -0.01415 0.23234 0.11796 0.18626 0.19459 14 5 C 1S 0.01862 0.00834 -0.01037 -0.01933 -0.02811 15 1PX 0.22926 0.22341 -0.09526 -0.02497 -0.14671 16 1PY -0.07382 0.19446 0.17717 -0.13994 -0.15680 17 1PZ 0.09931 -0.14943 -0.05791 -0.18028 -0.01845 18 6 C 1S -0.01660 0.03309 -0.01371 -0.00817 0.02313 19 1PX 0.16427 -0.11133 -0.03272 -0.17034 0.08418 20 1PY 0.01770 -0.17157 -0.15092 0.14023 0.12222 21 1PZ 0.17269 0.23350 -0.01223 0.07368 0.00272 22 7 C 1S 0.00334 -0.02447 -0.01579 -0.00671 0.00552 23 1PX 0.09086 0.17834 0.05476 0.09648 0.15395 24 1PY -0.05904 0.15361 0.09932 -0.12712 -0.08297 25 1PZ 0.11431 -0.17853 0.17023 -0.11663 0.10190 26 8 H 1S 0.04742 -0.03014 -0.12604 0.17292 0.08596 27 9 H 1S -0.02148 0.23319 0.10519 -0.03236 -0.09921 28 10 H 1S 0.02467 -0.22903 0.06620 -0.13650 -0.01969 29 11 C 1S -0.00366 0.03443 0.00681 -0.01291 -0.02262 30 1PX 0.14833 -0.21697 0.21811 0.02459 0.09521 31 1PY -0.07695 -0.10009 -0.14763 0.07603 0.06305 32 1PZ 0.07571 0.16212 0.10290 0.25382 0.14618 33 12 H 1S 0.06484 -0.18836 0.10587 -0.09894 -0.01213 34 13 H 1S -0.07170 0.05593 -0.13228 0.12498 0.05574 35 14 C 1S -0.01281 -0.03017 0.01878 -0.02451 0.00802 36 1PX 0.11727 0.18507 -0.04001 0.12661 -0.06962 37 1PY 0.06078 0.20053 0.07749 -0.14503 -0.12031 38 1PZ 0.20555 -0.08170 0.10980 0.05924 -0.03009 39 15 H 1S 0.06707 0.19854 0.03576 -0.05649 -0.10906 40 16 H 1S -0.07606 -0.08550 -0.09467 0.11513 0.08895 41 17 O 1S 0.07923 -0.01236 -0.03829 -0.03218 -0.02410 42 1PX -0.06035 0.14742 0.23928 -0.16602 0.50322 43 1PY 0.03355 0.10885 0.10361 -0.03857 0.31759 44 1PZ -0.09649 -0.05494 0.49326 0.32788 -0.10500 45 18 O 1S -0.00617 -0.01329 -0.00308 0.01765 -0.00451 46 1PX 0.22288 0.06747 -0.02100 -0.10220 0.15614 47 1PY 0.23770 -0.17100 0.08894 0.37048 -0.41911 48 1PZ 0.57815 0.05367 -0.28827 -0.11564 0.10692 49 19 S 1S -0.00032 -0.02416 -0.00772 0.01852 -0.01465 50 1PX 0.08391 -0.00688 0.01351 0.00766 0.05705 51 1PY 0.08774 -0.05939 -0.01149 0.02806 -0.05108 52 1PZ 0.26138 0.01893 -0.00831 -0.01236 -0.00145 53 1D 0 0.03517 0.00558 -0.07834 -0.03926 -0.00210 54 1D+1 -0.09488 -0.03187 0.03704 0.04238 -0.08297 55 1D-1 0.04234 -0.00490 -0.04464 -0.00126 -0.01802 56 1D+2 -0.03773 0.03646 0.04202 -0.06034 0.12031 57 1D-2 -0.04589 0.01068 -0.07400 -0.08355 0.02494 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 0.00407 0.00437 -0.02514 -0.00843 -0.02708 2 1PX 0.07648 0.12524 0.10441 -0.09847 -0.09482 3 1PY 0.00230 -0.02159 -0.01026 0.03425 0.05025 4 1PZ 0.16258 0.32164 0.07691 -0.12503 -0.19329 5 2 C 1S -0.00204 0.02547 -0.00486 0.02126 -0.00280 6 1PX 0.18961 -0.16618 -0.02857 0.04833 -0.10963 7 1PY -0.12472 -0.01968 0.02635 -0.04648 0.03812 8 1PZ 0.36815 -0.25680 -0.06814 0.12522 -0.21103 9 3 H 1S -0.03309 -0.00616 -0.01177 0.02066 -0.01247 10 4 C 1S 0.02338 -0.00226 -0.02826 -0.04657 0.04388 11 1PX -0.17688 0.09602 -0.01046 0.27315 -0.19396 12 1PY -0.03528 0.01735 -0.01061 0.03994 -0.02812 13 1PZ -0.27047 0.05426 0.02412 0.37126 -0.25906 14 5 C 1S 0.00234 0.04389 -0.01613 0.02652 0.04213 15 1PX -0.00508 -0.15044 -0.01290 -0.25361 -0.33073 16 1PY 0.03030 0.12669 0.02720 0.12243 0.14059 17 1PZ -0.01551 -0.10212 0.00945 -0.20630 -0.26741 18 6 C 1S -0.02716 0.00628 0.00963 -0.00442 0.01203 19 1PX -0.23840 -0.28987 0.20277 -0.32527 0.11301 20 1PY -0.00427 0.00755 -0.01910 0.01164 -0.02108 21 1PZ -0.16380 -0.26975 0.15348 -0.21618 0.06022 22 7 C 1S -0.01935 -0.02059 -0.00224 0.00709 0.00272 23 1PX -0.33605 -0.17886 0.17547 0.15425 0.28711 24 1PY -0.03385 -0.00337 0.00949 0.04804 0.03654 25 1PZ -0.23986 -0.11577 0.16476 0.09645 0.26212 26 8 H 1S -0.01317 -0.04758 -0.03206 -0.01847 -0.00633 27 9 H 1S 0.01003 0.00810 0.00529 0.03238 0.01935 28 10 H 1S 0.03075 0.01868 0.00495 -0.03292 0.01410 29 11 C 1S 0.00978 -0.00373 0.00223 -0.00387 0.01031 30 1PX 0.08808 0.23705 0.07739 -0.18759 0.18757 31 1PY -0.05146 -0.07340 -0.03038 0.05882 -0.06930 32 1PZ 0.14017 0.33392 0.15358 -0.32722 0.31618 33 12 H 1S 0.00537 0.02334 -0.01419 0.00996 -0.00754 34 13 H 1S -0.01429 -0.02063 0.00723 -0.01019 0.00153 35 14 C 1S -0.00113 0.00306 0.00011 0.00835 0.01464 36 1PX 0.18997 -0.16185 -0.05463 0.13008 0.17683 37 1PY -0.06722 0.08587 0.01607 -0.06045 -0.08560 38 1PZ 0.36775 -0.31570 -0.10713 0.27316 0.38521 39 15 H 1S 0.01182 0.01777 -0.00634 0.00032 -0.00508 40 16 H 1S -0.01326 -0.01356 0.00614 -0.00081 -0.00038 41 17 O 1S 0.01300 -0.05355 0.00991 -0.06416 -0.07074 42 1PX 0.18056 -0.18603 0.04161 -0.02253 -0.10814 43 1PY -0.02098 0.02017 -0.44171 -0.07655 0.03106 44 1PZ -0.21407 -0.27389 0.02014 -0.05898 -0.16514 45 18 O 1S 0.02411 0.00189 0.02340 0.00365 0.00991 46 1PX -0.15875 0.03174 -0.41063 -0.03039 0.03788 47 1PY -0.23945 0.10412 -0.19572 -0.00214 0.06863 48 1PZ -0.11804 0.24498 0.10642 0.28587 -0.02925 49 19 S 1S 0.09159 0.02314 0.45257 0.16295 -0.06652 50 1PX 0.06941 -0.03843 0.16471 -0.00599 -0.00284 51 1PY 0.06648 -0.02241 0.25296 0.04414 -0.15597 52 1PZ -0.03854 -0.11477 -0.01598 -0.21842 0.01972 53 1D 0 0.04440 0.04609 0.10753 0.04862 0.00932 54 1D+1 0.04262 -0.05038 0.13091 -0.03340 -0.00947 55 1D-1 -0.01983 0.04051 -0.08889 -0.01633 0.05598 56 1D+2 0.02743 -0.04764 -0.10959 -0.05421 0.01741 57 1D-2 0.08852 0.00016 0.20624 0.04713 -0.01081 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01498 0.02436 0.04755 0.07911 1 1 C 1S -0.03110 -0.00801 -0.03106 -0.01465 0.00523 2 1PX 0.08210 -0.10595 0.14709 0.22303 -0.22254 3 1PY -0.00679 0.02813 -0.03007 -0.04765 0.08128 4 1PZ 0.03873 -0.22913 0.19380 0.38029 -0.26102 5 2 C 1S 0.02056 0.02167 0.00002 -0.00108 -0.01140 6 1PX 0.01062 -0.02391 0.19759 -0.12832 0.17404 7 1PY -0.03735 -0.03803 -0.08840 0.06883 -0.03160 8 1PZ 0.05957 -0.00666 0.38392 -0.24283 0.34158 9 3 H 1S -0.01233 -0.00697 -0.00674 -0.01114 -0.00691 10 4 C 1S -0.03989 -0.01196 0.06723 -0.00416 -0.06527 11 1PX 0.09435 0.00919 -0.26548 0.02988 0.13537 12 1PY 0.02174 -0.00105 -0.04509 -0.00900 0.03442 13 1PZ 0.10944 0.01608 -0.34926 0.04957 0.23770 14 5 C 1S 0.00150 -0.01551 0.03787 0.03063 0.03308 15 1PX 0.01191 0.14989 -0.23558 -0.20189 -0.24020 16 1PY -0.01282 -0.08332 0.09680 0.10255 0.11872 17 1PZ 0.02174 0.13739 -0.17696 -0.19129 -0.18597 18 6 C 1S -0.01068 -0.01256 -0.02666 0.02755 0.00699 19 1PX -0.21639 -0.24583 -0.04632 0.25823 0.21641 20 1PY 0.00681 0.01759 -0.00769 -0.01298 0.00926 21 1PZ -0.18425 -0.18318 -0.00157 0.17666 0.22427 22 7 C 1S -0.01543 0.03153 -0.00721 -0.03119 -0.01440 23 1PX 0.19740 0.14892 0.27176 -0.19205 -0.23000 24 1PY -0.01759 0.01731 0.01573 -0.02379 0.03699 25 1PZ 0.19305 0.10593 0.25234 -0.14334 -0.18402 26 8 H 1S 0.00149 0.00233 0.01605 0.01215 0.03457 27 9 H 1S -0.00044 -0.00201 0.02566 -0.00095 0.01382 28 10 H 1S -0.00597 -0.01620 0.01669 0.01626 -0.01439 29 11 C 1S 0.00318 -0.00163 0.02035 0.00042 -0.00945 30 1PX -0.05771 0.13707 -0.14008 -0.18053 0.12120 31 1PY 0.01173 -0.04102 0.01469 0.05434 -0.02348 32 1PZ -0.08584 0.22035 -0.19831 -0.29078 0.18840 33 12 H 1S -0.00844 -0.00366 -0.00963 0.00163 0.01425 34 13 H 1S 0.00234 0.00554 -0.00051 -0.00634 -0.01105 35 14 C 1S -0.00766 -0.01084 0.00803 0.00773 0.01953 36 1PX -0.03074 0.01797 -0.19701 0.09493 -0.13231 37 1PY 0.01788 -0.00303 0.08250 -0.04381 0.05216 38 1PZ -0.08610 0.00417 -0.36330 0.20250 -0.19946 39 15 H 1S 0.00612 0.01148 -0.00508 -0.00631 -0.01254 40 16 H 1S -0.00165 -0.00632 0.00276 0.00364 0.00914 41 17 O 1S -0.00205 0.10905 -0.01244 0.01832 -0.08645 42 1PX -0.06997 -0.27422 -0.08386 -0.26094 -0.07295 43 1PY 0.03068 0.04520 0.05267 0.04349 -0.12706 44 1PZ -0.33404 0.16342 0.01793 -0.03805 -0.10243 45 18 O 1S -0.00556 0.09099 0.02834 0.06669 0.09143 46 1PX -0.13164 0.20710 0.09408 0.11522 0.14180 47 1PY 0.05255 -0.29629 -0.05135 -0.15228 0.03515 48 1PZ -0.33709 -0.06303 0.04238 -0.10602 -0.09581 49 19 S 1S 0.03833 -0.14873 -0.08485 -0.08789 -0.00622 50 1PX 0.20555 0.28613 0.01785 0.25750 0.35738 51 1PY -0.08431 0.53707 0.06157 0.28527 -0.10910 52 1PZ 0.68939 -0.07563 -0.17245 0.07541 0.01434 53 1D 0 -0.02045 -0.13321 -0.01096 -0.08233 -0.03252 54 1D+1 0.04795 -0.08819 -0.03368 -0.07172 -0.06652 55 1D-1 0.05800 0.01639 0.03349 0.04775 -0.00219 56 1D+2 0.01852 0.03479 0.01905 0.01821 0.12412 57 1D-2 0.01571 -0.02775 -0.02319 -0.02572 0.04208 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14824 0.16324 1 1 C 1S -0.01061 -0.19846 0.11517 0.40097 0.01033 2 1PX 0.14025 0.16690 0.37425 -0.20511 0.17679 3 1PY -0.05794 0.25045 -0.35530 -0.23378 -0.05010 4 1PZ 0.10482 -0.06599 -0.33845 0.10584 -0.07542 5 2 C 1S -0.01256 -0.10046 -0.24988 -0.39811 -0.00111 6 1PX -0.05139 0.24343 0.25774 0.22767 -0.08337 7 1PY -0.01130 0.50757 -0.35497 0.04043 -0.17098 8 1PZ -0.15086 -0.02208 -0.15495 -0.13790 -0.03505 9 3 H 1S 0.03123 -0.05718 0.15504 -0.02115 -0.16143 10 4 C 1S 0.03532 0.10207 0.10542 -0.14574 -0.01389 11 1PX -0.04018 0.22526 0.27519 -0.34636 0.12163 12 1PY -0.01568 0.10624 -0.03973 -0.07877 0.26638 13 1PZ -0.08906 -0.17219 -0.12324 0.21280 -0.14843 14 5 C 1S -0.03031 0.24021 0.03811 0.25457 -0.01399 15 1PX 0.18801 0.28909 0.03821 0.16097 -0.18263 16 1PY -0.08794 0.37286 0.03651 0.24566 -0.05077 17 1PZ 0.14817 -0.06448 -0.15552 0.00759 0.24193 18 6 C 1S -0.01541 -0.00607 -0.00296 0.04218 0.12105 19 1PX -0.10825 -0.02455 0.11134 -0.11306 -0.21518 20 1PY -0.01321 0.07634 -0.06888 0.15289 0.37866 21 1PZ -0.10432 -0.03876 -0.07382 0.08036 0.31433 22 7 C 1S 0.00516 0.00604 0.00645 -0.11463 -0.10063 23 1PX 0.08628 0.03342 0.01533 -0.08622 -0.10305 24 1PY -0.03282 0.13885 -0.07451 0.05461 0.56064 25 1PZ 0.06795 -0.04667 -0.10131 0.17993 0.07219 26 8 H 1S -0.04577 0.03755 -0.13328 -0.03637 0.15871 27 9 H 1S -0.01102 0.14702 0.01785 0.05726 0.05662 28 10 H 1S 0.01063 0.08196 0.11598 -0.13932 -0.04162 29 11 C 1S 0.00535 -0.05080 -0.02316 -0.05987 -0.02489 30 1PX -0.05219 0.07514 0.08246 -0.00248 0.03974 31 1PY 0.00585 0.10594 -0.04133 0.02381 0.02498 32 1PZ -0.08581 -0.02476 -0.03973 -0.00531 -0.03965 33 12 H 1S -0.01589 -0.06717 -0.13951 0.07408 -0.05838 34 13 H 1S 0.01444 -0.02323 0.17778 0.04584 0.04590 35 14 C 1S -0.01403 -0.03810 -0.02440 0.09152 0.01673 36 1PX 0.05675 0.09051 0.08111 -0.04534 -0.02886 37 1PY -0.02197 0.08557 -0.05545 0.00487 -0.04476 38 1PZ 0.06347 -0.02414 -0.08031 0.03675 0.02200 39 15 H 1S 0.00781 -0.17100 0.02054 -0.06583 0.06331 40 16 H 1S -0.01132 0.12560 -0.13602 -0.05530 -0.05359 41 17 O 1S -0.13658 0.00069 0.00375 -0.00041 0.00041 42 1PX 0.09617 -0.01384 -0.01708 -0.01301 0.01232 43 1PY -0.33288 -0.00197 0.02360 -0.00256 -0.00246 44 1PZ 0.00746 -0.00467 -0.00685 -0.01130 -0.00049 45 18 O 1S 0.15057 0.00209 -0.00778 0.00154 -0.00062 46 1PX 0.26870 0.00667 -0.01171 -0.00042 -0.00113 47 1PY 0.14308 -0.00074 -0.01014 -0.00202 0.00551 48 1PZ -0.04029 0.00091 0.00412 -0.00921 0.00046 49 19 S 1S 0.01185 -0.00517 -0.00397 -0.00051 0.00245 50 1PX 0.50219 0.00162 -0.02907 0.01116 -0.00183 51 1PY -0.36936 0.00296 0.02398 0.00342 -0.01078 52 1PZ -0.25182 -0.00466 0.01048 0.01190 0.00164 53 1D 0 0.01973 -0.00130 -0.00564 -0.00082 0.00151 54 1D+1 -0.05446 0.00224 0.00281 -0.00686 0.00333 55 1D-1 -0.08711 0.00480 0.01027 0.00519 -0.00018 56 1D+2 0.26594 -0.00301 -0.01717 -0.00190 0.00411 57 1D-2 0.12409 0.00396 -0.01310 0.00206 0.00713 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 0.21097 0.15448 0.09622 0.32465 0.09806 2 1PX -0.08461 0.09498 0.01788 0.23652 0.02071 3 1PY 0.02166 0.11190 0.12289 0.38847 0.09684 4 1PZ 0.09360 -0.00576 0.00464 -0.08870 0.01183 5 2 C 1S 0.05601 -0.12240 0.36928 -0.09410 0.10709 6 1PX 0.05776 -0.10851 0.33249 -0.16234 0.15450 7 1PY -0.07231 0.00757 -0.05038 -0.03396 -0.01732 8 1PZ -0.02070 0.04265 -0.16909 0.09433 -0.10991 9 3 H 1S -0.05947 0.03655 -0.22256 -0.07555 0.34545 10 4 C 1S -0.33717 -0.19566 0.15800 0.17376 -0.19828 11 1PX -0.10389 0.04562 -0.07183 -0.07029 0.06029 12 1PY 0.34921 0.22098 0.05246 -0.13472 -0.18363 13 1PZ -0.05499 -0.11420 0.06518 0.08725 -0.07712 14 5 C 1S -0.27540 0.32598 0.09249 -0.09624 -0.15386 15 1PX 0.18486 -0.12396 -0.04562 0.04603 -0.13992 16 1PY -0.02453 -0.11749 -0.14234 -0.00042 0.31297 17 1PZ -0.29002 0.11889 -0.06579 -0.06656 0.29493 18 6 C 1S 0.16789 -0.34211 0.11154 0.14793 -0.19020 19 1PX 0.24143 -0.08224 -0.03099 0.01045 -0.01166 20 1PY 0.06145 -0.25675 -0.03955 -0.00035 -0.08217 21 1PZ -0.32373 0.14029 0.06377 -0.03876 0.01535 22 7 C 1S 0.22649 0.46710 0.07031 -0.19877 0.11384 23 1PX 0.16949 0.06812 -0.16038 -0.01159 0.00628 24 1PY 0.29127 0.00726 -0.02809 -0.10577 -0.05465 25 1PZ -0.18799 -0.11098 0.18424 0.04934 -0.00170 26 8 H 1S 0.00685 -0.27680 -0.20099 0.03115 0.49539 27 9 H 1S 0.15351 -0.00724 -0.16927 -0.11209 0.07185 28 10 H 1S 0.08480 -0.25389 -0.28189 0.10645 -0.08272 29 11 C 1S -0.09588 -0.11790 -0.04758 -0.19423 -0.06977 30 1PX -0.00056 0.08452 0.05317 0.25058 -0.02424 31 1PY 0.11727 0.17395 0.14498 0.46723 0.14649 32 1PZ 0.00576 -0.03492 -0.00577 -0.07215 0.03871 33 12 H 1S 0.09159 -0.01188 -0.01026 -0.14460 0.08665 34 13 H 1S -0.04253 -0.01893 -0.06312 -0.12004 -0.10549 35 14 C 1S -0.06162 0.10408 -0.21600 0.05874 -0.04560 36 1PX 0.05754 -0.13011 0.43278 -0.19460 0.16036 37 1PY -0.05559 0.01204 -0.05890 -0.10204 -0.19838 38 1PZ -0.05128 0.07324 -0.24122 0.07048 -0.11714 39 15 H 1S 0.05684 0.00145 -0.08540 0.17588 0.07036 40 16 H 1S -0.05436 0.00774 -0.09510 -0.05791 -0.22976 41 17 O 1S -0.00368 -0.00051 0.00073 -0.00030 -0.00119 42 1PX 0.00551 -0.00489 0.00499 0.00202 0.00239 43 1PY -0.00968 0.00414 0.00518 -0.00013 -0.00076 44 1PZ 0.00966 -0.01268 0.00546 0.00750 -0.00537 45 18 O 1S 0.00241 -0.00074 0.00005 0.00120 -0.00035 46 1PX -0.00053 -0.00422 -0.00070 0.00381 -0.00048 47 1PY 0.00195 -0.00105 -0.00014 0.00038 0.00096 48 1PZ -0.00643 -0.00317 0.00188 0.00183 -0.00069 49 19 S 1S 0.00556 0.00277 0.00339 -0.00075 -0.00122 50 1PX 0.01797 0.00273 0.00038 0.00012 -0.00076 51 1PY -0.00687 0.00005 -0.00323 -0.00145 -0.00017 52 1PZ 0.00909 0.01258 -0.00229 -0.00988 0.00145 53 1D 0 -0.01040 -0.00432 0.00156 0.00750 0.00339 54 1D+1 -0.00888 -0.01053 -0.00619 0.00206 0.00422 55 1D-1 -0.00542 0.01104 0.00856 -0.00323 -0.01120 56 1D+2 -0.00002 -0.00612 -0.00040 0.00179 0.00318 57 1D-2 0.00490 0.00107 -0.00410 -0.00241 0.00278 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22191 1 1 C 1S 0.06383 -0.17783 0.00900 0.08714 0.03150 2 1PX 0.01092 0.03975 0.09131 0.06803 -0.13630 3 1PY 0.01221 -0.07194 0.03387 -0.06072 0.18632 4 1PZ 0.00408 -0.04017 -0.05164 -0.05296 0.11838 5 2 C 1S -0.04098 -0.11539 0.00369 -0.02945 0.15424 6 1PX -0.08785 -0.04273 0.02646 0.14150 0.09104 7 1PY -0.13204 0.15264 -0.04856 -0.09712 0.09986 8 1PZ 0.02040 0.06835 -0.01311 -0.10233 -0.02907 9 3 H 1S -0.00873 -0.19404 0.38934 -0.31391 0.17720 10 4 C 1S 0.00302 0.18729 -0.13638 0.14430 -0.15509 11 1PX 0.00174 0.05765 0.15696 -0.09233 -0.03441 12 1PY 0.01864 0.10403 -0.26274 0.20676 -0.13022 13 1PZ -0.01270 -0.01608 -0.13615 0.08543 -0.00038 14 5 C 1S -0.25701 -0.06189 0.01166 -0.02874 0.09116 15 1PX 0.01228 0.11440 0.05034 -0.07354 -0.02538 16 1PY 0.13381 0.11629 -0.11271 0.18786 -0.07693 17 1PZ 0.00976 -0.09052 -0.12492 0.14966 0.00328 18 6 C 1S 0.08152 0.05171 0.13857 -0.04631 -0.05387 19 1PX 0.09549 0.10253 0.02199 -0.06369 -0.02297 20 1PY -0.06610 -0.01406 0.14551 -0.22747 0.08411 21 1PZ -0.13668 -0.14166 -0.01499 0.06261 0.04503 22 7 C 1S 0.20712 0.20399 -0.00305 0.02041 -0.07077 23 1PX -0.16403 -0.20959 -0.17360 0.12916 0.04097 24 1PY -0.03254 -0.06881 0.12325 -0.09531 0.03813 25 1PZ 0.18578 0.22322 0.18977 -0.14061 -0.03703 26 8 H 1S 0.27315 0.06415 -0.15892 0.20806 -0.10954 27 9 H 1S -0.04154 0.03481 0.02642 -0.18752 0.08459 28 10 H 1S -0.35735 -0.39802 -0.21282 0.14541 0.08613 29 11 C 1S 0.01728 0.00286 -0.10014 -0.20409 -0.20840 30 1PX 0.25682 -0.08693 -0.18836 -0.12464 0.29566 31 1PY -0.07672 -0.14588 0.12825 -0.02553 -0.25771 32 1PZ -0.17756 0.02792 0.13973 0.07060 -0.23501 33 12 H 1S -0.29941 0.05925 0.26756 0.25484 -0.20007 34 13 H 1S 0.21261 0.08373 -0.15669 0.10939 0.51889 35 14 C 1S 0.04392 -0.03497 -0.27724 -0.35894 -0.26456 36 1PX 0.01300 -0.23398 -0.12478 -0.09758 -0.03717 37 1PY 0.36392 -0.36821 0.16085 0.12303 -0.14589 38 1PZ 0.07471 0.03377 0.09780 0.08149 -0.01267 39 15 H 1S -0.27753 0.42223 0.14392 0.20441 0.30208 40 16 H 1S 0.28193 -0.20612 0.38879 0.38661 0.07581 41 17 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 42 1PX 0.00400 -0.00219 -0.00238 0.00058 -0.00038 43 1PY -0.00401 -0.00160 0.00141 0.00027 0.00127 44 1PZ 0.00834 0.00616 -0.00034 0.00060 -0.00472 45 18 O 1S 0.00059 0.00092 -0.00102 0.00092 -0.00047 46 1PX 0.00140 0.00346 -0.00194 0.00235 -0.00239 47 1PY 0.00168 0.00122 -0.00248 0.00214 -0.00113 48 1PZ 0.00332 0.00537 -0.00043 0.00099 -0.00384 49 19 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 50 1PX 0.00026 -0.00255 -0.00199 0.00052 0.00239 51 1PY -0.00326 -0.00199 0.00224 -0.00295 0.00099 52 1PZ -0.00459 -0.00735 0.00354 -0.00395 0.00584 53 1D 0 -0.00175 -0.00152 -0.00611 0.00529 -0.00057 54 1D+1 0.00304 0.00446 0.00386 -0.00266 -0.00486 55 1D-1 -0.00504 0.00530 -0.00065 0.00304 -0.00162 56 1D+2 0.00200 -0.00061 -0.00083 -0.00035 -0.00084 57 1D-2 0.00492 0.00527 -0.00504 0.00429 -0.00360 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26998 0.28011 0.28579 1 1 C 1S 0.05478 -0.02628 0.00182 0.00406 0.00090 2 1PX 0.03717 -0.13242 -0.00054 -0.00025 -0.00720 3 1PY -0.00468 -0.17998 -0.00078 0.00238 -0.00231 4 1PZ -0.03260 0.05184 0.00054 0.00525 -0.00382 5 2 C 1S 0.05608 -0.01202 0.00165 0.00234 -0.00069 6 1PX 0.02172 0.12887 0.00354 0.00054 0.00042 7 1PY -0.10263 0.02360 -0.00277 -0.00124 0.00042 8 1PZ -0.04512 -0.06618 0.00236 -0.00117 -0.00026 9 3 H 1S -0.17371 0.03744 0.00149 0.00310 0.00307 10 4 C 1S 0.16756 -0.09325 -0.00057 -0.01605 -0.02205 11 1PX -0.07161 -0.02395 0.00105 0.01323 0.02568 12 1PY 0.02248 0.04781 -0.00435 -0.00152 0.01266 13 1PZ 0.10126 0.00159 0.00489 0.03222 0.02586 14 5 C 1S -0.00068 0.04594 0.00886 -0.00444 0.00508 15 1PX -0.10030 0.00692 -0.01681 0.00563 -0.00413 16 1PY -0.09146 0.05927 -0.00305 -0.00412 0.00088 17 1PZ 0.08453 0.01657 -0.01692 0.00583 -0.01471 18 6 C 1S -0.42299 0.02793 -0.00092 -0.00132 0.00532 19 1PX 0.16017 -0.04275 0.00394 -0.00037 0.00124 20 1PY 0.34506 -0.08105 0.00084 0.00176 -0.00318 21 1PZ -0.13278 0.04513 0.00209 -0.00201 0.00029 22 7 C 1S -0.02500 0.03214 -0.00149 0.00117 0.00572 23 1PX -0.02911 0.04111 -0.00258 -0.00650 -0.00020 24 1PY -0.20439 0.04916 -0.00205 -0.00055 0.00604 25 1PZ 0.02826 -0.04996 -0.00220 -0.01371 -0.00002 26 8 H 1S -0.01866 0.00689 -0.00199 0.00115 -0.00125 27 9 H 1S 0.65584 -0.10204 0.00196 0.00234 -0.00439 28 10 H 1S -0.02316 0.02822 0.00087 0.00317 -0.00349 29 11 C 1S 0.05194 0.51533 0.00095 -0.00107 0.00176 30 1PX 0.01443 0.13030 0.00054 0.00087 0.00116 31 1PY 0.09811 0.13251 0.00121 0.00235 -0.00151 32 1PZ 0.01157 -0.05295 -0.00053 -0.00295 0.00080 33 12 H 1S -0.05172 -0.48780 -0.00116 -0.00103 -0.00114 34 13 H 1S -0.10156 -0.37936 -0.00119 -0.00016 -0.00033 35 14 C 1S -0.11600 -0.25940 -0.00165 -0.00129 -0.00040 36 1PX 0.00820 -0.09648 0.00052 0.00141 -0.00057 37 1PY 0.06715 -0.05421 0.00045 0.00036 0.00004 38 1PZ 0.01434 0.03810 -0.00196 -0.00089 0.00042 39 15 H 1S 0.03689 0.29130 0.00035 -0.00002 0.00054 40 16 H 1S 0.12961 0.15898 0.00070 0.00026 0.00058 41 17 O 1S -0.00072 -0.00030 0.05962 0.00354 0.04824 42 1PX 0.00290 -0.00217 -0.01566 0.01401 -0.08560 43 1PY 0.00331 -0.00130 0.22212 0.00540 0.09585 44 1PZ -0.00259 -0.00301 0.03807 0.05012 0.07639 45 18 O 1S -0.00005 -0.00051 0.06138 0.00276 0.04171 46 1PX 0.00060 -0.00241 0.18724 0.03504 0.09589 47 1PY 0.00058 -0.00094 0.12314 -0.00273 -0.02281 48 1PZ 0.00224 -0.00198 -0.06369 0.08932 -0.07444 49 19 S 1S -0.00023 0.00132 -0.11261 -0.00139 -0.06866 50 1PX -0.00311 0.00198 0.00966 -0.00763 0.03175 51 1PY 0.00033 0.00182 0.01044 0.01081 0.06839 52 1PZ -0.00601 0.00507 0.01028 -0.04057 0.01514 53 1D 0 0.01176 -0.00559 0.03839 -0.14876 0.93192 54 1D+1 -0.00079 -0.00462 0.13897 0.55112 0.21434 55 1D-1 -0.00126 0.00181 -0.20899 0.74337 -0.00185 56 1D+2 0.00373 -0.00197 -0.37231 0.24739 0.15410 57 1D-2 -0.00501 -0.00056 0.81884 0.21123 -0.08403 56 57 V V Eigenvalues -- 0.29140 0.32247 1 1 C 1S 0.00283 0.00072 2 1PX 0.00046 0.00227 3 1PY 0.00073 -0.00005 4 1PZ 0.00386 0.00094 5 2 C 1S -0.00011 0.00062 6 1PX 0.00329 -0.00184 7 1PY 0.00004 0.00045 8 1PZ 0.00060 -0.00205 9 3 H 1S -0.00630 -0.00086 10 4 C 1S -0.00541 0.00155 11 1PX -0.00172 -0.00081 12 1PY 0.01425 -0.00018 13 1PZ 0.01383 -0.00142 14 5 C 1S 0.01678 0.01311 15 1PX -0.02381 -0.01743 16 1PY 0.00780 0.00865 17 1PZ -0.02159 -0.02347 18 6 C 1S -0.00063 0.00158 19 1PX 0.00180 0.00330 20 1PY -0.00288 -0.00059 21 1PZ 0.00385 0.00139 22 7 C 1S 0.00352 0.00032 23 1PX 0.00103 0.00046 24 1PY 0.00162 -0.00050 25 1PZ 0.00069 -0.00126 26 8 H 1S -0.00502 0.00028 27 9 H 1S -0.00114 -0.00018 28 10 H 1S -0.00233 -0.00003 29 11 C 1S -0.00092 -0.00032 30 1PX 0.00038 -0.00020 31 1PY 0.00132 0.00057 32 1PZ -0.00206 -0.00028 33 12 H 1S -0.00053 0.00008 34 13 H 1S 0.00027 -0.00008 35 14 C 1S -0.00128 -0.00007 36 1PX 0.00017 -0.00032 37 1PY -0.00052 -0.00023 38 1PZ -0.00006 0.00095 39 15 H 1S 0.00082 0.00039 40 16 H 1S 0.00064 0.00045 41 17 O 1S 0.01559 0.07621 42 1PX -0.06428 -0.15204 43 1PY 0.06093 0.11257 44 1PZ -0.11186 0.05323 45 18 O 1S 0.02156 -0.10666 46 1PX 0.09259 -0.21973 47 1PY -0.01576 0.08772 48 1PZ 0.10896 0.07934 49 19 S 1S -0.03024 0.01904 50 1PX 0.01962 -0.18590 51 1PY 0.01604 0.09806 52 1PZ -0.00142 0.06660 53 1D 0 -0.22039 -0.04795 54 1D+1 0.71745 -0.21413 55 1D-1 -0.56735 -0.21144 56 1D+2 0.13721 0.78397 57 1D-2 -0.22518 0.35262 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08530 2 1PX 0.00221 0.93229 3 1PY -0.00929 0.00450 0.94339 4 1PZ -0.00436 0.00799 -0.00210 0.93959 5 2 C 1S 0.27422 0.16495 -0.40801 -0.17142 1.10002 6 1PX -0.15388 0.03955 0.19755 0.14818 -0.01741 7 1PY 0.40856 0.22187 -0.47127 -0.26590 0.00375 8 1PZ 0.17184 0.16041 -0.25240 0.10189 0.01124 9 3 H 1S -0.01211 0.01554 0.01202 -0.00224 0.04077 10 4 C 1S 0.26720 -0.40135 -0.02930 0.23228 -0.01291 11 1PX 0.39843 -0.40396 -0.04169 0.41268 -0.02133 12 1PY 0.01431 -0.03096 0.08679 0.02398 0.00744 13 1PZ -0.26263 0.41717 0.02295 -0.00866 0.02253 14 5 C 1S -0.01034 -0.00701 0.01384 0.00604 0.26398 15 1PX -0.01738 0.00663 0.02878 0.00362 0.25818 16 1PY -0.02050 -0.02383 0.02055 0.01600 0.39143 17 1PZ -0.00529 0.00168 0.00307 0.00111 -0.07930 18 6 C 1S -0.02010 0.00975 0.01067 -0.00793 -0.00472 19 1PX -0.00982 0.00261 -0.00178 -0.05183 -0.02099 20 1PY -0.01549 0.01626 0.00423 -0.00285 -0.01056 21 1PZ -0.00632 0.02017 -0.01013 -0.04069 0.01364 22 7 C 1S -0.00171 0.00421 0.00062 0.00157 -0.02208 23 1PX 0.00115 -0.00354 -0.02040 0.01682 -0.01962 24 1PY -0.00645 0.01527 0.00118 0.00082 0.00452 25 1PZ 0.02171 -0.03444 -0.00414 0.01195 0.00119 26 8 H 1S 0.03911 0.02198 -0.05029 -0.01916 -0.02186 27 9 H 1S 0.00539 -0.00404 -0.00335 0.00523 0.04526 28 10 H 1S 0.04557 -0.06104 -0.00531 0.02660 0.00439 29 11 C 1S 0.33246 0.23167 0.43332 -0.07305 -0.01253 30 1PX -0.24161 0.19367 -0.36119 0.39917 -0.00786 31 1PY -0.45960 -0.36252 -0.40611 -0.01107 0.02847 32 1PZ 0.07237 0.39449 -0.01418 0.68161 0.00629 33 12 H 1S -0.00815 0.01128 -0.01651 -0.00694 -0.01736 34 13 H 1S -0.00789 -0.01689 0.00157 0.01345 0.05386 35 14 C 1S -0.01140 -0.00811 0.01055 0.00544 0.33160 36 1PX 0.01356 0.00635 -0.02351 -0.00316 -0.45578 37 1PY -0.02352 -0.00140 0.02386 0.00261 0.05575 38 1PZ -0.00824 0.00336 0.00944 0.01365 0.24875 39 15 H 1S -0.01741 -0.00925 0.02096 0.00931 -0.00681 40 16 H 1S 0.05357 0.02923 -0.06496 -0.02891 -0.00876 41 17 O 1S -0.00315 0.00241 0.00239 0.00025 -0.00968 42 1PX -0.02067 0.02189 0.00478 0.00118 -0.01327 43 1PY -0.00112 -0.00661 -0.00150 -0.00212 -0.00869 44 1PZ -0.02078 0.02336 0.00804 0.00289 -0.01205 45 18 O 1S 0.00733 -0.01074 -0.00175 -0.00476 0.00036 46 1PX 0.01490 -0.01203 -0.00489 0.00799 0.00372 47 1PY -0.00068 0.00437 -0.00299 0.00486 0.00810 48 1PZ -0.01470 0.02735 0.00327 0.01428 0.00904 49 19 S 1S -0.01454 0.01121 0.00363 -0.00725 -0.00070 50 1PX 0.02221 -0.04347 -0.00540 -0.03359 -0.00689 51 1PY -0.00229 -0.00484 0.00828 -0.01319 -0.01495 52 1PZ 0.01308 -0.02564 -0.00459 -0.01227 -0.01866 53 1D 0 -0.00591 0.00780 0.00088 0.00117 0.00261 54 1D+1 0.00072 -0.00750 -0.00031 -0.00488 -0.00210 55 1D-1 0.00605 -0.01043 -0.00182 -0.00230 0.00312 56 1D+2 0.00941 -0.01620 -0.00329 -0.00488 -0.00571 57 1D-2 -0.00029 -0.00224 0.00166 -0.00444 0.00138 6 7 8 9 10 6 1PX 0.96568 7 1PY -0.00335 0.96929 8 1PZ 0.00331 -0.00394 0.97305 9 3 H 1S -0.01945 0.05096 0.02017 0.82860 10 4 C 1S 0.00571 -0.01663 -0.00551 0.56362 1.12156 11 1PX 0.01049 -0.03673 -0.01129 -0.30475 -0.04327 12 1PY 0.00790 0.01326 -0.00350 0.68845 0.05751 13 1PZ -0.00891 0.02231 0.00541 0.26678 -0.01481 14 5 C 1S -0.28222 -0.36379 0.06417 0.01125 -0.02702 15 1PX -0.10781 -0.36378 0.14477 -0.01258 0.03161 16 1PY -0.39176 -0.38548 0.05859 0.00845 -0.02424 17 1PZ 0.13690 0.07461 0.15146 -0.00668 0.01439 18 6 C 1S 0.00582 0.00793 -0.00015 0.04519 0.00012 19 1PX 0.01838 0.02007 0.01690 -0.02074 0.00266 20 1PY 0.00628 0.01547 0.01080 0.05783 -0.01287 21 1PZ -0.02077 -0.02228 0.00769 0.02264 0.00420 22 7 C 1S 0.01458 0.00335 -0.00973 -0.01247 0.29484 23 1PX 0.00131 0.03429 -0.03096 0.00920 0.10474 24 1PY -0.01267 -0.01761 -0.00903 -0.00264 0.41957 25 1PZ -0.01043 0.02623 -0.02071 0.02019 -0.25300 26 8 H 1S 0.02403 0.02701 -0.01490 0.00889 0.01052 27 9 H 1S -0.04518 -0.05097 0.00355 -0.00952 0.03928 28 10 H 1S -0.00302 -0.00303 0.00418 -0.01421 -0.02178 29 11 C 1S 0.00263 -0.01637 -0.00449 -0.00962 -0.01933 30 1PX 0.00584 0.00423 0.00503 0.00161 0.03277 31 1PY -0.02023 0.02942 0.01763 0.00954 0.00219 32 1PZ -0.00066 0.00587 0.01071 0.00164 -0.00955 33 12 H 1S 0.00766 -0.02227 -0.00836 0.00487 0.05551 34 13 H 1S -0.02313 0.06868 0.02651 0.01706 -0.01938 35 14 C 1S 0.43325 -0.04452 -0.23937 -0.00617 0.01854 36 1PX -0.26327 -0.00620 0.62384 0.00932 -0.02935 37 1PY -0.00317 0.15467 -0.17270 -0.00431 0.00903 38 1PZ 0.61903 -0.16042 0.57953 0.00004 0.00039 39 15 H 1S -0.00588 0.01518 0.00844 -0.00312 0.00494 40 16 H 1S -0.01473 -0.01345 0.00279 0.00952 -0.00800 41 17 O 1S 0.01320 0.00150 0.00908 0.00407 0.00838 42 1PX -0.01446 0.01214 -0.03093 -0.01102 -0.01149 43 1PY -0.00568 0.00944 -0.01561 0.01464 -0.00624 44 1PZ 0.00987 0.00645 0.00586 -0.00030 -0.03084 45 18 O 1S -0.00239 0.00368 -0.00322 -0.00003 0.00276 46 1PX -0.00641 0.00509 -0.00417 -0.00053 -0.02004 47 1PY -0.00974 -0.00931 0.00007 -0.00508 -0.00962 48 1PZ -0.01381 -0.00975 -0.00511 -0.00388 -0.05720 49 19 S 1S -0.00401 -0.00227 -0.00401 -0.00093 0.01587 50 1PX 0.00036 0.01747 -0.00902 -0.00116 0.06050 51 1PY 0.02697 0.01056 0.01291 0.01254 0.02364 52 1PZ 0.03156 0.00849 0.01668 0.01314 0.12179 53 1D 0 -0.00275 -0.00499 0.00059 -0.00079 0.00666 54 1D+1 0.00483 -0.00155 0.00432 -0.00289 0.02525 55 1D-1 -0.00537 -0.00172 -0.00302 0.01002 0.01019 56 1D+2 0.00193 0.00942 -0.00428 -0.00462 0.00952 57 1D-2 0.00066 -0.00146 0.00157 -0.00216 0.00719 11 12 13 14 15 11 1PX 1.06004 12 1PY -0.02661 1.07336 13 1PZ 0.05031 0.03879 1.09464 14 5 C 1S 0.01249 0.01800 0.02822 1.12800 15 1PX -0.15342 -0.03502 -0.16989 0.03859 0.85592 16 1PY 0.04713 0.00822 0.08150 -0.05938 0.02060 17 1PZ -0.10416 -0.00944 -0.14691 -0.02311 -0.10045 18 6 C 1S -0.00352 0.01405 0.00210 0.29648 -0.27200 19 1PX -0.04979 -0.01832 -0.06474 0.26162 0.22201 20 1PY 0.00662 0.03190 -0.01958 0.02734 -0.05039 21 1PZ -0.04054 0.00958 -0.03760 -0.43086 0.62368 22 7 C 1S -0.10932 -0.42898 0.21881 0.00338 -0.00467 23 1PX 0.34569 -0.13649 0.43980 -0.01657 0.04435 24 1PY -0.13109 -0.44359 0.31994 -0.00149 -0.00367 25 1PZ 0.33724 0.30525 0.28799 -0.00724 0.05016 26 8 H 1S -0.00283 -0.00371 -0.00688 0.57204 0.16129 27 9 H 1S -0.00144 -0.05073 0.04203 -0.01712 0.00824 28 10 H 1S 0.00246 0.02214 -0.01157 0.04080 -0.01987 29 11 C 1S -0.00641 -0.01339 0.00687 0.01897 0.02368 30 1PX 0.00169 -0.00248 -0.04707 -0.01277 0.01538 31 1PY 0.02061 -0.00307 -0.00966 -0.02485 -0.04065 32 1PZ -0.03374 0.00079 -0.03465 -0.00206 0.05312 33 12 H 1S 0.06163 0.00974 -0.04187 0.00486 -0.00011 34 13 H 1S -0.02080 -0.00046 0.01097 -0.00763 -0.00691 35 14 C 1S 0.03250 0.00018 -0.01248 -0.01924 -0.00524 36 1PX -0.02426 0.00214 0.03858 0.01871 0.01971 37 1PY -0.00093 -0.00100 -0.01632 0.02633 -0.00875 38 1PZ 0.05013 0.00983 0.03824 -0.01033 0.03290 39 15 H 1S 0.00359 -0.00155 -0.00648 0.05654 0.04037 40 16 H 1S -0.01146 0.00173 0.00935 -0.02019 -0.01085 41 17 O 1S -0.03065 -0.00006 -0.03564 -0.00137 -0.06185 42 1PX -0.01426 -0.01302 -0.01000 0.06471 -0.19649 43 1PY 0.01877 0.01087 0.03680 -0.04085 0.13304 44 1PZ 0.03292 0.00997 0.04174 0.05664 -0.21525 45 18 O 1S 0.00485 -0.00086 -0.00646 0.00078 0.00404 46 1PX 0.06036 0.01226 0.06098 -0.00195 0.02259 47 1PY 0.01162 -0.00930 0.02117 0.00665 0.02008 48 1PZ 0.09710 0.02024 0.13787 0.01123 -0.03909 49 19 S 1S -0.05824 -0.02039 -0.07935 0.02113 -0.08524 50 1PX -0.08122 -0.02661 -0.16105 0.00464 -0.01100 51 1PY -0.05499 0.01583 -0.08026 -0.02250 -0.03278 52 1PZ -0.23903 -0.05693 -0.31088 -0.03016 0.07265 53 1D 0 -0.01913 -0.00992 -0.00915 0.00235 -0.00700 54 1D+1 -0.04783 -0.01553 -0.07048 -0.00196 -0.00955 55 1D-1 -0.00666 0.00922 -0.00955 -0.00326 0.04415 56 1D+2 -0.00302 -0.00717 -0.02343 -0.00252 0.00163 57 1D-2 -0.01652 -0.00128 -0.02899 0.00026 -0.02257 16 17 18 19 20 16 1PY 0.99626 17 1PZ 0.08171 0.89701 18 6 C 1S -0.00974 0.41038 1.10464 19 1PX -0.14758 0.64960 -0.01531 1.12407 20 1PY 0.12792 -0.02720 -0.06546 0.02238 1.06630 21 1PZ -0.08755 -0.16078 0.03470 0.07025 -0.03617 22 7 C 1S -0.00377 -0.00883 0.28346 -0.13191 0.42380 23 1PX -0.01270 0.01821 0.18199 0.30368 0.21541 24 1PY 0.00447 0.02015 -0.41754 0.19424 -0.45965 25 1PZ -0.03628 0.04601 -0.17280 0.32052 -0.23569 26 8 H 1S -0.65895 -0.41728 -0.02061 -0.01549 -0.00107 27 9 H 1S -0.01197 -0.00288 0.57364 -0.29147 -0.68484 28 10 H 1S -0.00599 0.06063 -0.01908 0.00395 -0.02089 29 11 C 1S 0.02527 0.00053 0.00293 0.00233 0.00010 30 1PX -0.02309 0.01828 -0.00379 0.01134 -0.00112 31 1PY -0.02744 -0.00536 -0.00549 -0.00582 -0.00278 32 1PZ -0.01185 0.03209 -0.00141 0.02631 -0.00071 33 12 H 1S 0.00750 -0.00284 -0.00190 -0.00606 -0.00188 34 13 H 1S -0.01155 0.00079 -0.00092 0.00447 -0.00025 35 14 C 1S -0.00333 0.01300 0.01939 0.00405 0.00369 36 1PX 0.02011 0.00130 -0.03458 -0.06703 0.00228 37 1PY 0.01607 -0.01045 0.00336 0.03135 -0.00145 38 1PZ -0.03534 0.02589 -0.01686 -0.12534 0.01051 39 15 H 1S 0.06024 -0.02049 -0.00690 -0.00271 -0.00345 40 16 H 1S -0.02120 0.00432 0.00448 0.00273 0.00259 41 17 O 1S 0.03363 -0.04865 -0.00108 0.06638 -0.00884 42 1PX 0.10838 -0.18835 0.00410 0.04138 -0.00811 43 1PY -0.04376 0.11008 0.00116 -0.01049 0.00174 44 1PZ 0.10350 -0.15417 -0.01606 0.02939 -0.00792 45 18 O 1S -0.00293 0.00438 0.00147 0.00176 0.00062 46 1PX -0.01156 0.02057 0.00369 -0.01758 0.00309 47 1PY -0.00983 0.01087 0.00035 -0.04770 0.00678 48 1PZ 0.01662 -0.03043 0.00109 -0.08177 0.00626 49 19 S 1S 0.03860 -0.07204 -0.00191 0.00183 -0.00104 50 1PX 0.00061 -0.00518 0.00227 0.05595 -0.00361 51 1PY 0.01486 -0.01048 -0.00177 0.08224 -0.01514 52 1PZ -0.02840 0.05659 -0.00586 0.14345 -0.01020 53 1D 0 0.00542 -0.00575 0.00237 -0.01491 0.00250 54 1D+1 0.00836 -0.00857 -0.00378 0.02729 -0.00315 55 1D-1 -0.02222 0.03332 0.00163 -0.00873 0.00159 56 1D+2 -0.00332 0.00303 0.00207 0.01683 -0.00231 57 1D-2 0.01332 -0.01616 0.00057 0.01225 -0.00192 21 22 23 24 25 21 1PZ 1.05873 22 7 C 1S 0.20347 1.11121 23 1PX 0.33533 -0.03662 0.96951 24 1PY -0.27230 -0.00330 0.00208 0.95411 25 1PZ 0.17608 0.06540 -0.09030 0.00476 0.96210 26 8 H 1S 0.02348 0.04498 0.03045 -0.05434 -0.02058 27 9 H 1S 0.26859 -0.01435 -0.01581 0.00502 -0.00163 28 10 H 1S -0.01341 0.57070 -0.54109 -0.00694 0.58649 29 11 C 1S 0.00081 0.02061 -0.00199 0.02486 -0.02469 30 1PX 0.00815 -0.02909 -0.06161 -0.03953 -0.02748 31 1PY -0.00479 -0.01466 0.02471 -0.01770 0.03869 32 1PZ 0.01995 -0.01714 -0.11518 -0.02999 -0.08362 33 12 H 1S -0.00541 -0.00621 0.00340 -0.00760 0.01234 34 13 H 1S 0.00488 0.00380 0.00052 0.00337 -0.00507 35 14 C 1S -0.03515 0.00405 0.00218 0.00089 -0.00086 36 1PX 0.01393 -0.00729 -0.01411 -0.00060 -0.00929 37 1PY 0.01612 0.00162 0.00459 0.00099 0.00365 38 1PZ -0.06973 0.00258 -0.01753 -0.00392 -0.02165 39 15 H 1S 0.01462 -0.00205 -0.00430 0.00214 -0.00139 40 16 H 1S -0.00590 -0.00130 0.00189 -0.00192 0.00240 41 17 O 1S 0.04817 -0.00370 0.00782 0.00050 0.01318 42 1PX 0.02905 -0.00247 0.06889 0.00673 0.06667 43 1PY -0.00872 0.00151 -0.05384 -0.00165 -0.04925 44 1PZ 0.03294 -0.02322 0.11078 -0.00083 0.11840 45 18 O 1S -0.00174 -0.00094 -0.00425 -0.00083 -0.00558 46 1PX -0.02355 -0.00521 -0.01672 -0.00481 -0.01439 47 1PY -0.03267 0.00938 -0.01004 0.00268 -0.01854 48 1PZ -0.07008 -0.01448 0.07341 -0.00130 0.07585 49 19 S 1S 0.00452 -0.00142 0.07382 0.00666 0.06505 50 1PX 0.03879 0.00239 -0.00405 -0.00073 -0.01085 51 1PY 0.05996 -0.01363 0.05076 0.00080 0.06673 52 1PZ 0.13218 0.01955 -0.09574 0.00258 -0.10422 53 1D 0 -0.01424 0.00556 -0.00082 0.00642 -0.00866 54 1D+1 0.02761 0.00278 -0.00364 0.00302 -0.00824 55 1D-1 -0.01157 -0.00091 -0.03299 -0.00336 -0.02872 56 1D+2 0.00854 0.00165 -0.01686 0.00059 -0.01733 57 1D-2 0.00906 -0.00278 0.01579 -0.00065 0.01769 26 27 28 29 30 26 8 H 1S 0.85487 27 9 H 1S -0.01192 0.82742 28 10 H 1S -0.01485 -0.01246 0.85343 29 11 C 1S -0.00759 0.00477 -0.00647 1.12079 30 1PX 0.00412 -0.00636 0.01323 0.02808 1.11311 31 1PY 0.01059 -0.00393 0.00607 0.05684 -0.04306 32 1PZ 0.00178 -0.00488 0.00710 -0.01155 -0.02742 33 12 H 1S -0.00334 0.00082 0.01047 0.55576 0.68895 34 13 H 1S 0.00977 -0.00055 -0.00354 0.55656 -0.29586 35 14 C 1S -0.00896 -0.00505 0.00453 -0.01892 -0.01719 36 1PX 0.01305 0.01086 -0.00834 -0.00499 -0.07311 37 1PY -0.00866 0.00038 0.00184 -0.01668 0.01170 38 1PZ 0.01276 0.00239 -0.00422 0.00166 -0.11997 39 15 H 1S 0.00190 0.01047 0.00059 0.00138 0.00626 40 16 H 1S 0.01791 -0.00384 -0.00052 0.00654 0.00674 41 17 O 1S -0.00320 0.00462 0.00413 0.00137 0.00571 42 1PX 0.00765 0.01147 0.00275 0.00292 0.01863 43 1PY -0.00723 -0.00715 -0.00136 -0.00029 0.00277 44 1PZ -0.00370 0.01701 0.00621 0.00358 -0.00488 45 18 O 1S 0.00194 -0.00087 0.00050 -0.00006 -0.00331 46 1PX 0.00190 -0.00388 -0.00301 -0.00178 -0.02355 47 1PY 0.00919 -0.00024 -0.00443 -0.00087 -0.00021 48 1PZ 0.00158 0.00069 -0.00211 -0.00125 -0.01750 49 19 S 1S 0.00611 0.00837 0.00701 0.00366 0.01702 50 1PX 0.00829 0.00132 0.00710 0.00313 0.01110 51 1PY -0.02600 -0.00081 0.00595 0.00146 0.00742 52 1PZ -0.00589 0.00291 0.01427 0.00427 0.04099 53 1D 0 -0.00216 0.00019 -0.00159 0.00049 0.00507 54 1D+1 -0.00468 0.00225 0.00126 0.00038 0.01074 55 1D-1 0.00618 -0.00364 -0.00025 -0.00117 -0.00099 56 1D+2 0.00022 -0.00083 0.00060 -0.00076 -0.00186 57 1D-2 -0.00748 0.00115 0.00208 0.00025 0.00229 31 32 33 34 35 31 1PY 1.06566 32 1PZ 0.02326 1.10119 33 12 H 1S 0.04931 -0.41875 0.83810 34 13 H 1S 0.68445 0.31137 0.00805 0.83868 35 14 C 1S 0.00601 0.00464 0.00063 0.00696 1.12359 36 1PX 0.01312 -0.08698 -0.00305 0.00267 0.05739 37 1PY -0.00936 0.05173 0.01121 0.00513 -0.00702 38 1PZ 0.03584 -0.20022 0.00323 -0.00230 -0.03328 39 15 H 1S -0.01050 -0.00377 0.03854 -0.00187 0.55482 40 16 H 1S 0.00071 -0.00150 -0.00154 0.00629 0.55697 41 17 O 1S -0.00377 0.01147 -0.00080 0.00007 0.00378 42 1PX -0.01119 0.03625 -0.00314 0.00036 0.00866 43 1PY -0.00042 0.00373 0.00098 -0.00025 -0.00070 44 1PZ -0.00462 -0.00051 -0.00380 -0.00019 0.00929 45 18 O 1S 0.00155 -0.00625 0.00090 0.00003 0.00045 46 1PX 0.01044 -0.04159 0.00241 -0.00082 -0.00052 47 1PY 0.00096 -0.00155 0.00037 -0.00015 -0.00223 48 1PZ 0.00552 -0.02689 -0.00169 -0.00059 -0.00149 49 19 S 1S -0.01197 0.03436 -0.00239 0.00132 0.00299 50 1PX -0.00627 0.01916 0.00194 0.00163 0.00446 51 1PY -0.00540 0.01607 -0.00109 0.00134 0.00344 52 1PZ -0.01595 0.06767 0.00047 0.00138 0.00235 53 1D 0 -0.00233 0.00900 -0.00068 0.00018 -0.00086 54 1D+1 -0.00350 0.01678 0.00017 0.00017 0.00081 55 1D-1 0.00209 -0.00447 0.00149 -0.00030 -0.00185 56 1D+2 0.00239 -0.00561 0.00147 -0.00009 0.00135 57 1D-2 -0.00137 0.00433 -0.00028 0.00015 0.00027 36 37 38 39 40 36 1PX 1.03872 37 1PY 0.02436 1.14752 38 1PZ -0.00215 0.01668 1.01777 39 15 H 1S 0.49437 0.62992 -0.11317 0.83967 40 16 H 1S 0.24019 -0.71812 -0.28310 0.00391 0.84181 41 17 O 1S 0.00381 -0.00444 0.02065 -0.00225 0.00077 42 1PX 0.02638 -0.01524 0.07826 -0.00341 0.00233 43 1PY -0.00055 0.00101 -0.00105 0.00037 -0.00021 44 1PZ 0.01653 -0.01218 0.05622 -0.00496 0.00166 45 18 O 1S -0.00034 -0.00012 0.00083 -0.00016 0.00027 46 1PX -0.00437 0.00237 -0.01052 0.00058 0.00041 47 1PY -0.00730 0.00538 -0.02227 0.00257 -0.00111 48 1PZ 0.00707 -0.00134 0.00618 0.00220 -0.00058 49 19 S 1S 0.01041 -0.00607 0.02910 -0.00081 0.00025 50 1PX 0.00195 -0.00408 0.01959 -0.00268 0.00138 51 1PY 0.01183 -0.00941 0.03620 -0.00445 0.00153 52 1PZ -0.01307 0.00263 -0.01288 -0.00374 0.00002 53 1D 0 0.00142 0.00033 -0.00067 0.00096 -0.00041 54 1D+1 -0.00043 -0.00036 0.00151 -0.00047 -0.00015 55 1D-1 -0.00556 0.00384 -0.01608 0.00138 -0.00053 56 1D+2 0.00148 -0.00143 0.00734 -0.00103 0.00069 57 1D-2 0.00242 -0.00134 0.00510 -0.00018 0.00005 41 42 43 44 45 41 17 O 1S 1.88899 42 1PX 0.10073 1.56514 43 1PY -0.17362 0.17896 1.57749 44 1PZ -0.09096 -0.01238 -0.03353 1.59253 45 18 O 1S 0.04104 0.05433 0.09273 -0.00495 1.87575 46 1PX 0.05456 0.11440 0.11887 -0.10136 -0.24974 47 1PY 0.09878 -0.22672 0.07458 0.13114 0.03287 48 1PZ -0.01581 -0.12173 -0.00807 -0.22000 0.07554 49 19 S 1S 0.04464 -0.16765 0.10096 0.05735 0.06778 50 1PX 0.15193 0.22918 0.39351 0.14652 -0.34654 51 1PY -0.29184 0.50837 -0.38182 -0.29916 0.00763 52 1PZ -0.06381 0.14501 -0.21133 0.50492 0.10612 53 1D 0 -0.04645 -0.00565 -0.13055 -0.15452 -0.04699 54 1D+1 -0.03746 -0.03335 -0.18587 0.12511 -0.05770 55 1D-1 0.04910 -0.08790 0.12642 -0.10705 0.01614 56 1D+2 -0.00698 0.26796 0.14045 -0.04431 0.07978 57 1D-2 -0.09145 0.03274 -0.30075 -0.13723 -0.04490 46 47 48 49 50 46 1PX 1.44264 47 1PY 0.08890 1.66682 48 1PZ 0.05136 -0.00528 1.64347 49 19 S 1S 0.17777 -0.10131 -0.02914 1.87620 50 1PX -0.59325 0.09145 0.36981 0.12418 0.78377 51 1PY -0.05782 0.53970 -0.00326 0.22285 0.05924 52 1PZ 0.38395 -0.05713 0.47061 -0.08103 -0.00710 53 1D 0 -0.09449 -0.07409 0.17440 0.07077 0.05971 54 1D+1 -0.23801 -0.02232 -0.18046 0.06503 0.05621 55 1D-1 0.07329 0.11395 0.04173 -0.04747 -0.00990 56 1D+2 0.21447 -0.09462 -0.15761 -0.07078 -0.10688 57 1D-2 -0.16096 -0.33903 0.06833 0.12449 0.00041 51 52 53 54 55 51 1PY 0.86209 52 1PZ -0.01605 0.82469 53 1D 0 0.09003 -0.00732 0.05996 54 1D+1 0.06487 -0.03878 0.01318 0.09235 55 1D-1 -0.03893 -0.02835 -0.01187 -0.03889 0.03756 56 1D+2 0.00615 0.03289 -0.03909 -0.04247 0.00364 57 1D-2 0.07626 -0.01279 0.07770 0.05701 -0.05208 56 57 56 1D+2 0.10784 57 1D-2 -0.03334 0.16569 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08530 2 1PX 0.00000 0.93229 3 1PY 0.00000 0.00000 0.94339 4 1PZ 0.00000 0.00000 0.00000 0.93959 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96568 7 1PY 0.00000 0.96929 8 1PZ 0.00000 0.00000 0.97305 9 3 H 1S 0.00000 0.00000 0.00000 0.82860 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.12156 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.06004 12 1PY 0.00000 1.07336 13 1PZ 0.00000 0.00000 1.09464 14 5 C 1S 0.00000 0.00000 0.00000 1.12800 15 1PX 0.00000 0.00000 0.00000 0.00000 0.85592 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 0.99626 17 1PZ 0.00000 0.89701 18 6 C 1S 0.00000 0.00000 1.10464 19 1PX 0.00000 0.00000 0.00000 1.12407 20 1PY 0.00000 0.00000 0.00000 0.00000 1.06630 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05873 22 7 C 1S 0.00000 1.11121 23 1PX 0.00000 0.00000 0.96951 24 1PY 0.00000 0.00000 0.00000 0.95411 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.96210 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85487 27 9 H 1S 0.00000 0.82742 28 10 H 1S 0.00000 0.00000 0.85343 29 11 C 1S 0.00000 0.00000 0.00000 1.12079 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11311 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.06566 32 1PZ 0.00000 1.10119 33 12 H 1S 0.00000 0.00000 0.83810 34 13 H 1S 0.00000 0.00000 0.00000 0.83868 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12359 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.03872 37 1PY 0.00000 1.14752 38 1PZ 0.00000 0.00000 1.01777 39 15 H 1S 0.00000 0.00000 0.00000 0.83967 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84181 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88899 42 1PX 0.00000 1.56514 43 1PY 0.00000 0.00000 1.57749 44 1PZ 0.00000 0.00000 0.00000 1.59253 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87575 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.44264 47 1PY 0.00000 1.66682 48 1PZ 0.00000 0.00000 1.64347 49 19 S 1S 0.00000 0.00000 0.00000 1.87620 50 1PX 0.00000 0.00000 0.00000 0.00000 0.78377 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.86209 52 1PZ 0.00000 0.82469 53 1D 0 0.00000 0.00000 0.05996 54 1D+1 0.00000 0.00000 0.00000 0.09235 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03756 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.10784 57 1D-2 0.00000 0.16569 Gross orbital populations: 1 1 1 C 1S 1.08530 2 1PX 0.93229 3 1PY 0.94339 4 1PZ 0.93959 5 2 C 1S 1.10002 6 1PX 0.96568 7 1PY 0.96929 8 1PZ 0.97305 9 3 H 1S 0.82860 10 4 C 1S 1.12156 11 1PX 1.06004 12 1PY 1.07336 13 1PZ 1.09464 14 5 C 1S 1.12800 15 1PX 0.85592 16 1PY 0.99626 17 1PZ 0.89701 18 6 C 1S 1.10464 19 1PX 1.12407 20 1PY 1.06630 21 1PZ 1.05873 22 7 C 1S 1.11121 23 1PX 0.96951 24 1PY 0.95411 25 1PZ 0.96210 26 8 H 1S 0.85487 27 9 H 1S 0.82742 28 10 H 1S 0.85343 29 11 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06566 32 1PZ 1.10119 33 12 H 1S 0.83810 34 13 H 1S 0.83868 35 14 C 1S 1.12359 36 1PX 1.03872 37 1PY 1.14752 38 1PZ 1.01777 39 15 H 1S 0.83967 40 16 H 1S 0.84181 41 17 O 1S 1.88899 42 1PX 1.56514 43 1PY 1.57749 44 1PZ 1.59253 45 18 O 1S 1.87575 46 1PX 1.44264 47 1PY 1.66682 48 1PZ 1.64347 49 19 S 1S 1.87620 50 1PX 0.78377 51 1PY 0.86209 52 1PZ 0.82469 53 1D 0 0.05996 54 1D+1 0.09235 55 1D-1 0.03756 56 1D+2 0.10784 57 1D-2 0.16569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.900570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008037 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.828600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349610 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877187 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353745 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 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 C 3.996936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327613 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 0.841806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628681 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.810147 Mulliken charges: 1 1 C 0.099430 2 C -0.008037 3 H 0.171400 4 C -0.349610 5 C 0.122813 6 C -0.353745 7 C 0.003064 8 H 0.145133 9 H 0.172578 10 H 0.146567 11 C -0.400753 12 H 0.161899 13 H 0.161323 14 C -0.327613 15 H 0.160331 16 H 0.158194 17 O -0.624146 18 O -0.628681 19 S 1.189853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099430 2 C -0.008037 4 C -0.178211 5 C 0.267946 6 C -0.181167 7 C 0.149632 11 C -0.077532 14 C -0.009088 17 O -0.624146 18 O -0.628681 19 S 1.189853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3403 Z= 0.0827 Tot= 2.4971 N-N= 3.477618227224D+02 E-N=-6.237511807046D+02 KE=-3.449013714723D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928021 2 O -1.109369 -1.039642 3 O -1.070094 -0.910586 4 O -1.018432 -1.022803 5 O -0.994991 -1.003384 6 O -0.902402 -0.909159 7 O -0.850854 -0.862409 8 O -0.774919 -0.775795 9 O -0.749834 -0.639436 10 O -0.719564 -0.713601 11 O -0.636355 -0.628318 12 O -0.612125 -0.580060 13 O -0.603502 -0.608322 14 O -0.586162 -0.493927 15 O -0.547636 -0.401841 16 O -0.543865 -0.468380 17 O -0.528229 -0.520675 18 O -0.521182 -0.435115 19 O -0.514936 -0.520543 20 O -0.494121 -0.478171 21 O -0.473592 -0.384976 22 O -0.457190 -0.441303 23 O -0.444285 -0.383658 24 O -0.437598 -0.394272 25 O -0.426623 -0.333411 26 O -0.405894 -0.387256 27 O -0.375553 -0.363661 28 O -0.350531 -0.278912 29 O -0.314147 -0.337431 30 V -0.032861 -0.297197 31 V -0.015020 -0.161473 32 V 0.014977 -0.156349 33 V 0.024357 -0.268705 34 V 0.047545 -0.207667 35 V 0.079107 -0.202491 36 V 0.097069 -0.079961 37 V 0.130782 -0.220406 38 V 0.134651 -0.223527 39 V 0.148244 -0.239211 40 V 0.163236 -0.183423 41 V 0.169336 -0.213324 42 V 0.184621 -0.243095 43 V 0.193210 -0.210270 44 V 0.202722 -0.185519 45 V 0.207498 -0.241326 46 V 0.209043 -0.240921 47 V 0.211132 -0.227794 48 V 0.215967 -0.239392 49 V 0.219399 -0.240669 50 V 0.221912 -0.234897 51 V 0.226228 -0.247094 52 V 0.233678 -0.249044 53 V 0.269977 -0.070478 54 V 0.280106 -0.125985 55 V 0.285792 -0.105894 56 V 0.291401 -0.109242 57 V 0.322465 -0.042690 Total kinetic energy from orbitals=-3.449013714723D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.0455719621,0 .9150006978,0.3667510509|C,1.5562946754,-0.3601093472,-0.2053588487|H, -0.6191459004,1.727165969,1.5432010808|C,-0.1992723408,0.7974200475,1. 1544750208|C,0.6889485425,-1.5493294941,0.0164695852|C,-0.0953369734,- 1.6229418829,1.1599097698|C,-0.5476005952,-0.4147179677,1.7340605581|H ,0.8925702938,-2.4352697665,-0.5877819085|H,-0.4760030895,-2.573723873 2,1.5194630602|H,-1.2696739307,-0.4486796024,2.5525016288|C,1.65799701 12,2.0963635295,0.1974654286|H,2.570141027,2.2223327763,-0.3655760425| H,1.2949086155,3.020124633,0.6213614653|C,2.7188853952,-0.4753660339,- 0.8613649626|H,3.3966598604,0.350991046,-1.0247447453|H,3.0772249951,- 1.4053502087,-1.2795972601|O,-0.6664985225,-0.8207803578,-1.1710844308 |O,-2.7723751369,0.4696201584,-0.3134032|S,-1.4164808889,0.3755386769, -0.7568772503||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4. 551e-009|RMSF=9.695e-006|Dipole=0.9719899,0.1413631,0.0212626|PG=C01 [ X(C8H8O2S1)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 17:10:01 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0455719621,0.9150006978,0.3667510509 C,0,1.5562946754,-0.3601093472,-0.2053588487 H,0,-0.6191459004,1.727165969,1.5432010808 C,0,-0.1992723408,0.7974200475,1.1544750208 C,0,0.6889485425,-1.5493294941,0.0164695852 C,0,-0.0953369734,-1.6229418829,1.1599097698 C,0,-0.5476005952,-0.4147179677,1.7340605581 H,0,0.8925702938,-2.4352697665,-0.5877819085 H,0,-0.4760030895,-2.5737238732,1.5194630602 H,0,-1.2696739307,-0.4486796024,2.5525016288 C,0,1.6579970112,2.0963635295,0.1974654286 H,0,2.570141027,2.2223327763,-0.3655760425 H,0,1.2949086155,3.020124633,0.6213614653 C,0,2.7188853952,-0.4753660339,-0.8613649626 H,0,3.3966598604,0.350991046,-1.0247447453 H,0,3.0772249951,-1.4053502087,-1.2795972601 O,0,-0.6664985225,-0.8207803578,-1.1710844308 O,0,-2.7723751369,0.4696201584,-0.3134032 S,0,-1.4164808889,0.3755386769,-0.7568772503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4778 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3399 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.388 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(5,17) 1.9438 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4121 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.092 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0793 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(17,19) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.2068 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 123.3314 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 121.4612 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 115.2985 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 124.041 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.6524 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.4877 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.2287 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.9032 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 119.6168 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.2092 calculate D2E/DX2 analytically ! ! A12 A(2,5,17) 90.907 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 121.2119 calculate D2E/DX2 analytically ! ! A14 A(6,5,17) 97.4183 calculate D2E/DX2 analytically ! ! A15 A(8,5,17) 95.5138 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.0587 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 121.1523 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 120.1638 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 119.8058 calculate D2E/DX2 analytically ! ! A20 A(4,7,10) 120.4033 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.3357 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 123.6745 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 123.4103 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.4456 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(5,17,19) 119.2197 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 128.6233 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 4.1892 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.7796 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -176.1033 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 4.9279 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -177.1189 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 23.6489 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,3) 3.1677 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,7) -156.0646 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -0.0284 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -179.2674 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,12) 179.6613 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,13) 0.4223 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -30.6379 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 165.0984 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,17) 68.4259 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,6) 148.3687 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,8) -15.8949 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,17) -112.5675 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) 0.6501 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) -179.5275 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) -178.2661 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) 1.5563 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -26.886 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 160.9061 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 174.5892 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 2.3813 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 29.3313 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) -159.7203 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -167.0495 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) 3.8989 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) -65.9692 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,9) 104.9793 calculate D2E/DX2 analytically ! ! D33 D(2,5,17,19) -68.6059 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,19) 51.4267 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) 173.9455 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,4) -0.2326 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 172.0588 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,4) -171.2739 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,10) 1.0175 calculate D2E/DX2 analytically ! ! D40 D(5,17,19,18) -106.3357 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 1.045572 0.915001 0.366751 2 6 0 1.556295 -0.360109 -0.205359 3 1 0 -0.619146 1.727166 1.543201 4 6 0 -0.199272 0.797420 1.154475 5 6 0 0.688949 -1.549329 0.016470 6 6 0 -0.095337 -1.622942 1.159910 7 6 0 -0.547601 -0.414718 1.734061 8 1 0 0.892570 -2.435270 -0.587782 9 1 0 -0.476003 -2.573724 1.519463 10 1 0 -1.269674 -0.448680 2.552502 11 6 0 1.657997 2.096364 0.197465 12 1 0 2.570141 2.222333 -0.365576 13 1 0 1.294909 3.020125 0.621361 14 6 0 2.718885 -0.475366 -0.861365 15 1 0 3.396660 0.350991 -1.024745 16 1 0 3.077225 -1.405350 -1.279597 17 8 0 -0.666499 -0.820780 -1.171084 18 8 0 -2.772375 0.469620 -0.313403 19 16 0 -1.416481 0.375539 -0.756877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 H 2.194295 3.485215 0.000000 4 C 1.477827 2.504204 1.091709 0.000000 5 C 2.514518 1.488537 3.844144 2.755218 0.000000 6 C 2.893428 2.487286 3.412405 2.422599 1.388516 7 C 2.485133 2.861941 2.151561 1.387995 2.401357 8 H 3.486955 2.212028 4.914493 3.831170 1.091546 9 H 3.976825 3.464871 4.303337 3.402118 2.159974 10 H 3.463740 3.949650 2.485192 2.157082 3.388081 11 C 1.341395 2.491359 2.670710 2.460197 3.776624 12 H 2.137693 2.778950 3.749690 3.465629 4.232054 13 H 2.135074 3.489666 2.486993 2.730788 4.648978 14 C 2.498273 1.339868 4.666427 3.768188 2.458584 15 H 2.789620 2.136352 4.961340 4.228360 3.468003 16 H 3.496013 2.135356 5.607496 4.638140 2.721100 17 O 2.882544 2.466912 3.723119 2.871428 1.943786 18 O 3.903549 4.408799 3.108826 2.980432 4.020664 19 S 2.759577 3.111711 2.784421 2.304962 2.955675 6 7 8 9 10 6 C 0.000000 7 C 1.412089 0.000000 8 H 2.165702 3.398187 0.000000 9 H 1.085436 2.170826 2.516475 0.000000 10 H 2.167319 1.091966 4.299212 2.492568 0.000000 11 C 4.222998 3.678494 4.662423 5.302014 4.538138 12 H 4.921180 4.591604 4.955490 5.986195 5.513045 13 H 4.876565 4.053527 5.602252 5.935811 4.726414 14 C 3.649977 4.172510 2.692860 4.503194 5.250124 15 H 4.567622 4.873860 3.771558 5.479459 5.933872 16 H 4.007953 4.816933 2.512381 4.671752 5.873307 17 O 2.530459 2.935795 2.318947 3.216853 3.790432 18 O 3.703512 3.150204 4.684602 4.230209 3.363747 19 S 3.068129 2.753948 3.641559 3.842444 3.413631 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976642 2.746909 4.055199 0.000000 15 H 2.750104 2.149315 3.775089 1.081174 0.000000 16 H 4.056836 3.775269 5.135672 1.080831 1.803253 17 O 3.973152 4.514999 4.670389 3.417025 4.231279 18 O 4.747155 5.622918 4.890977 5.598857 6.211044 19 S 3.650263 4.411000 4.030510 4.223294 4.820651 16 17 18 19 16 H 0.000000 17 O 3.790641 0.000000 18 O 6.218269 2.614473 0.000000 19 S 4.861913 1.471469 1.429675 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 1.051934 0.913789 0.359600 2 6 0 1.560103 -0.376533 -0.179740 3 1 0 -0.622614 1.762624 1.495515 4 6 0 -0.205016 0.821967 1.131363 5 6 0 0.679733 -1.554051 0.052945 6 6 0 -0.121451 -1.598570 1.186126 7 6 0 -0.571760 -0.375552 1.729675 8 1 0 0.884566 -2.453446 -0.530668 9 1 0 -0.515185 -2.538906 1.558839 10 1 0 -1.305750 -0.387394 2.538073 11 6 0 1.676599 2.086558 0.175901 12 1 0 2.597743 2.193925 -0.376237 13 1 0 1.315224 3.021471 0.576154 14 6 0 2.730971 -0.514211 -0.816417 15 1 0 3.417918 0.303223 -0.986249 16 1 0 3.087465 -1.455194 -1.210953 17 8 0 -0.652400 -0.838306 -1.168298 18 8 0 -2.759469 0.485888 -0.366901 19 16 0 -1.398193 0.372041 -0.788726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590150 0.9421451 0.8589311 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.987866442442 1.726810492370 0.679544643511 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 2.948167957962 -0.711543908837 -0.339658901936 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 H3 Shell 3 S 6 bf 9 - 9 -1.176569183270 3.330876349414 2.826113234959 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 C4 Shell 4 SP 6 bf 10 - 13 -0.387423364640 1.553293041097 2.137966481859 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 14 - 17 1.284509656730 -2.936729892869 0.100052144528 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 18 - 21 -0.229509530137 -3.020859987741 2.241454149514 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 C7 Shell 7 SP 6 bf 22 - 25 -1.080468882225 -0.709690287239 3.268612252454 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 H8 Shell 8 S 6 bf 26 - 26 1.671586766820 -4.636340271450 -1.002816446291 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 -0.973558147445 -4.797836312399 2.945779489575 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 -2.467509031479 -0.732067944285 4.796263262005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.168312445814 3.943023871577 0.332404821487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.909023175375 4.145917535040 -0.710984078959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 2.485412813496 5.709752800957 1.088772398845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 5.160788031592 -0.971718290555 -1.542804415406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.458928779114 0.573008422226 -1.863741398110 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.834463030836 -2.749919041645 -2.288370028854 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 O17 Shell 17 SP 6 bf 41 - 44 -1.232857899074 -1.584168140853 -2.207762832692 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 O18 Shell 18 SP 6 bf 45 - 48 -5.214641289297 0.918195854149 -0.693341786977 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 S19 Shell 19 SPD 6 bf 49 - 57 -2.642202577606 0.703054783060 -1.490475408243 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 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 347.7618227224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\TS\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) = 0.644063947107E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-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=7.34D-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 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 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 -- 0.07911 0.09707 0.13078 0.13465 0.14824 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 -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.09587 -0.31217 -0.20572 -0.29257 -0.33512 2 1PX -0.03571 0.02285 -0.00693 -0.14015 0.05900 3 1PY -0.02632 0.06632 0.01799 -0.06305 -0.17931 4 1PZ 0.00354 -0.00081 -0.00965 0.08624 -0.06567 5 2 C 1S 0.07714 -0.33116 -0.20278 -0.31862 0.28881 6 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07029 7 1PY 0.00483 -0.00401 -0.01203 -0.08996 -0.19272 8 1PZ 0.01454 -0.03320 -0.02214 0.06771 -0.07194 9 3 H 1S 0.04678 -0.07392 -0.06400 0.03669 -0.16197 10 4 C 1S 0.14402 -0.26347 -0.17427 0.14108 -0.34807 11 1PX -0.01458 -0.06247 -0.03114 -0.09308 -0.05649 12 1PY -0.04762 0.08563 0.03551 -0.13502 -0.03350 13 1PZ -0.03495 0.02213 -0.00341 0.08531 0.01380 14 5 C 1S 0.08923 -0.31015 -0.14160 0.10928 0.37112 15 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05110 16 1PY 0.03926 -0.09045 -0.02805 -0.04169 0.01022 17 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00381 18 6 C 1S 0.10122 -0.27312 -0.14404 0.35307 0.16298 19 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 20 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 21 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 22 7 C 1S 0.13047 -0.26550 -0.16750 0.38709 -0.13402 23 1PX 0.01133 -0.06620 -0.03452 0.02424 -0.00240 24 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13036 25 1PZ -0.05634 0.08341 0.03588 -0.05444 0.00743 26 8 H 1S 0.02157 -0.09743 -0.04475 0.02224 0.17206 27 9 H 1S 0.02615 -0.07595 -0.04270 0.13012 0.06588 28 10 H 1S 0.03843 -0.07349 -0.05426 0.14774 -0.05681 29 11 C 1S 0.02723 -0.13589 -0.11834 -0.31358 -0.33670 30 1PX -0.01405 0.03616 0.02340 0.02109 0.08534 31 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 32 1PZ 0.00299 -0.00850 -0.00912 0.00720 -0.03918 33 12 H 1S 0.00720 -0.04804 -0.04422 -0.14006 -0.10424 34 13 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 35 14 C 1S 0.01831 -0.14981 -0.12291 -0.34721 0.30607 36 1PX -0.01550 0.07821 0.04869 0.08866 -0.09073 37 1PY 0.00215 -0.00972 -0.00984 -0.04356 -0.04503 38 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03913 39 15 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08967 40 16 H 1S 0.00530 -0.04991 -0.04146 -0.11961 0.14041 41 17 O 1S 0.38060 -0.21638 0.61724 -0.07585 0.03556 42 1PX -0.12135 -0.03936 -0.10600 0.01916 0.03749 43 1PY 0.16576 -0.03562 0.17019 -0.03687 -0.03339 44 1PZ 0.08657 -0.05817 0.03302 0.02402 0.02381 45 18 O 1S 0.46269 0.40690 -0.38587 -0.02776 0.07626 46 1PX 0.25084 0.14057 -0.09903 -0.01003 0.00909 47 1PY -0.04843 -0.00704 -0.02097 0.00249 -0.00684 48 1PZ -0.07105 -0.05438 0.01863 0.01521 -0.01368 49 19 S 1S 0.60944 0.10617 0.10001 -0.04456 -0.02020 50 1PX -0.12713 -0.26912 0.26946 0.00180 -0.05260 51 1PY -0.16402 0.07763 -0.24153 0.01686 -0.02020 52 1PZ 0.06208 0.02619 -0.14685 0.04501 -0.02513 53 1D 0 -0.04558 -0.01300 -0.01205 0.00824 -0.00665 54 1D+1 -0.04295 -0.02579 0.00203 0.00744 -0.00661 55 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 56 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 57 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 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 -0.13670 -0.13257 -0.22264 -0.01148 -0.20528 2 1PX -0.08549 0.19024 -0.12506 -0.08286 0.15205 3 1PY -0.14357 0.18821 0.25555 0.04209 -0.01521 4 1PZ 0.03765 -0.06498 0.12042 0.01192 -0.10745 5 2 C 1S 0.11435 -0.15250 -0.23522 -0.09439 0.19072 6 1PX 0.19109 0.21739 0.07345 0.05182 -0.08653 7 1PY 0.01446 0.05180 -0.27500 -0.00470 -0.16356 8 1PZ -0.09950 -0.09087 -0.11060 -0.01134 -0.00702 9 3 H 1S 0.11843 -0.10621 0.24489 0.03020 -0.06850 10 4 C 1S 0.27440 -0.24969 0.27636 0.03114 -0.13713 11 1PX -0.11087 -0.08294 -0.11754 -0.00700 -0.19289 12 1PY -0.09733 -0.06291 0.14270 0.07558 -0.14520 13 1PZ 0.10494 0.08884 0.10137 -0.12681 0.12192 14 5 C 1S -0.33716 -0.19086 0.25703 0.01050 0.12450 15 1PX 0.09981 -0.10035 0.00879 -0.02738 0.19028 16 1PY 0.07610 -0.08587 -0.18251 -0.07808 0.11418 17 1PZ -0.08857 0.09586 -0.09860 0.12716 -0.14078 18 6 C 1S -0.25409 0.31612 -0.10313 0.12723 -0.23287 19 1PX -0.10196 -0.13684 0.08782 0.03477 0.00723 20 1PY 0.12111 0.02043 -0.09793 -0.09382 0.15078 21 1PZ 0.15132 0.15805 -0.14990 -0.04458 0.01534 22 7 C 1S 0.29094 0.27484 -0.05401 -0.15731 0.20190 23 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10864 24 1PY 0.18131 -0.22785 0.22437 -0.04592 0.08967 25 1PZ 0.02152 0.06791 -0.00057 -0.07959 0.08437 26 8 H 1S -0.14885 -0.08234 0.24118 -0.00368 0.06487 27 9 H 1S -0.12290 0.19088 -0.04567 0.08859 -0.18386 28 10 H 1S 0.15099 0.17474 -0.01385 -0.11610 0.17398 29 11 C 1S -0.31828 0.32231 0.18889 -0.03289 0.23911 30 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14368 31 1PY 0.02427 0.04529 0.17898 0.01045 0.16592 32 1PZ -0.00798 -0.03196 0.03870 0.00527 -0.06510 33 12 H 1S -0.12579 0.20263 0.08858 -0.02819 0.20767 34 13 H 1S -0.14103 0.15068 0.19037 -0.00363 0.15954 35 14 C 1S 0.36804 0.26028 0.17632 0.10771 -0.22134 36 1PX -0.01918 0.08249 0.11022 0.07720 -0.20030 37 1PY 0.00186 0.03997 -0.12433 -0.01256 -0.03570 38 1PZ 0.01034 -0.03101 -0.08883 -0.03639 0.08847 39 15 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 40 16 H 1S 0.16220 0.12232 0.18650 0.08046 -0.14875 41 17 O 1S -0.03826 0.04947 0.10091 -0.46686 -0.17061 42 1PX -0.03847 -0.07467 0.06041 -0.15658 -0.00899 43 1PY 0.04798 0.00619 -0.09034 0.24142 0.09264 44 1PZ -0.03249 -0.03576 0.01852 0.06531 0.03345 45 18 O 1S -0.07644 0.00478 0.03280 -0.46372 -0.18802 46 1PX 0.00414 -0.01109 -0.01144 0.22392 0.10930 47 1PY 0.00241 -0.01337 0.00990 -0.00799 -0.01128 48 1PZ 0.01257 -0.01124 0.02393 -0.05701 -0.02901 49 19 S 1S 0.03621 -0.02964 -0.05031 0.48304 0.18344 50 1PX 0.03572 -0.03715 -0.00151 0.07596 0.00604 51 1PY 0.00528 -0.05084 0.02053 0.04414 0.00633 52 1PZ 0.02395 -0.05016 0.04850 0.00856 -0.00181 53 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 54 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00189 55 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 56 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00126 57 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.09972 0.02632 -0.20386 -0.05274 -0.00964 2 1PX -0.05172 0.22611 -0.00372 -0.13463 0.01236 3 1PY -0.13608 -0.09887 -0.15465 -0.00282 -0.00260 4 1PZ 0.01242 -0.17700 0.01701 -0.14166 0.10039 5 2 C 1S -0.10339 -0.06990 0.18694 0.04994 0.00996 6 1PX -0.12874 0.01817 0.19208 -0.06239 0.10213 7 1PY 0.02652 0.31614 0.04838 0.01710 0.00396 8 1PZ 0.08537 0.01136 -0.01160 -0.18023 -0.00387 9 3 H 1S -0.18854 0.03498 0.24721 0.05805 -0.02996 10 4 C 1S -0.02102 0.01762 0.19869 -0.00600 0.02201 11 1PX 0.04026 -0.23082 -0.13741 -0.13697 0.08570 12 1PY -0.28384 -0.08686 0.15132 0.12916 -0.05495 13 1PZ -0.06885 0.11493 0.11204 -0.24821 0.05038 14 5 C 1S -0.01958 0.09424 -0.12942 -0.10202 -0.04281 15 1PX -0.13305 -0.20468 -0.04228 -0.13312 -0.05149 16 1PY 0.20434 -0.23604 0.06848 0.13847 -0.00168 17 1PZ 0.13770 -0.01710 0.23051 -0.21472 -0.02403 18 6 C 1S -0.05228 -0.06456 0.17650 0.04281 0.02843 19 1PX 0.12412 0.04548 0.05907 -0.27180 0.00264 20 1PY 0.30011 -0.15694 -0.19115 -0.01463 0.09594 21 1PZ -0.18095 -0.22290 -0.01403 0.05139 0.02319 22 7 C 1S -0.03603 0.01087 -0.17097 -0.06867 0.00832 23 1PX 0.21681 -0.13292 0.10665 -0.15199 0.15639 24 1PY 0.05257 0.25669 0.10030 -0.18463 -0.02355 25 1PZ -0.29301 0.01506 -0.11513 -0.09944 -0.09049 26 8 H 1S -0.18362 0.15487 -0.20183 -0.06595 -0.01291 27 9 H 1S -0.25814 -0.00500 0.17978 0.10776 -0.03722 28 10 H 1S -0.25734 0.07058 -0.19350 -0.01347 -0.12124 29 11 C 1S 0.09136 -0.04693 0.03385 0.00578 -0.00103 30 1PX 0.17094 0.19046 0.18135 -0.03869 -0.00433 31 1PY 0.19105 -0.22796 0.26193 0.11627 0.03616 32 1PZ -0.06952 -0.16654 -0.04595 -0.06552 0.06930 33 12 H 1S 0.18203 0.12992 0.15271 0.01083 -0.02441 34 13 H 1S 0.09571 -0.22944 0.12370 0.06453 0.03880 35 14 C 1S 0.08662 -0.01815 -0.04833 0.00249 0.00424 36 1PX 0.24746 0.10955 -0.25779 -0.10760 -0.06985 37 1PY 0.03870 0.31736 0.16776 0.01311 0.04045 38 1PZ -0.11404 -0.00911 0.20685 -0.04938 0.07076 39 15 H 1S 0.18336 0.20043 -0.06813 -0.03352 -0.01856 40 16 H 1S 0.09854 -0.15637 -0.23349 -0.02035 -0.05791 41 17 O 1S -0.02231 0.02098 0.01658 0.08215 0.25925 42 1PX 0.04843 0.04884 -0.10764 0.35969 0.10666 43 1PY 0.00069 -0.11721 0.04660 -0.12873 -0.44945 44 1PZ 0.12385 0.10713 -0.06726 0.28538 -0.21375 45 18 O 1S 0.05702 -0.07675 0.07430 -0.02907 -0.33214 46 1PX -0.03923 0.09265 -0.09428 0.14351 0.45369 47 1PY -0.01048 -0.00731 -0.00007 0.10516 0.06853 48 1PZ 0.05967 0.04840 0.02200 0.25009 -0.28056 49 19 S 1S -0.04478 0.02686 -0.06437 0.04709 0.02765 50 1PX 0.04500 -0.01622 0.01323 0.13913 -0.32972 51 1PY -0.02536 0.01389 -0.03430 0.16462 0.18630 52 1PZ 0.08929 0.11885 -0.03172 0.37498 -0.03905 53 1D 0 -0.00049 0.00585 0.00423 0.01047 -0.00126 54 1D+1 0.00697 0.00234 -0.00041 -0.00455 -0.00194 55 1D-1 -0.01288 -0.01429 0.01518 -0.03005 -0.01070 56 1D+2 0.00107 0.00134 -0.01897 0.02439 0.05891 57 1D-2 -0.00368 0.00881 -0.00338 -0.00577 0.03262 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.01059 -0.04801 -0.03309 -0.04107 0.04611 2 1PX 0.12797 0.17915 0.06587 -0.10302 0.08194 3 1PY 0.27207 0.16236 0.21250 0.05921 -0.08447 4 1PZ 0.01766 -0.09130 -0.10241 0.04505 -0.01960 5 2 C 1S -0.02457 0.02872 -0.07791 -0.00654 0.04392 6 1PX 0.28661 -0.10845 0.15777 0.12186 0.02604 7 1PY -0.06488 -0.10044 -0.03858 0.05881 0.11782 8 1PZ -0.11768 0.08704 -0.18283 -0.08085 0.07491 9 3 H 1S -0.05112 0.28631 -0.05483 -0.04180 -0.19689 10 4 C 1S -0.03435 -0.06154 0.02827 -0.07224 -0.08707 11 1PX -0.07728 -0.21603 -0.10962 0.07339 -0.03748 12 1PY -0.09734 0.37080 -0.15717 0.03648 -0.28050 13 1PZ 0.03847 0.14278 0.00396 -0.05826 0.05395 14 5 C 1S -0.02775 0.05373 -0.02176 0.08924 -0.05843 15 1PX -0.11914 -0.07943 -0.02062 -0.07234 -0.14870 16 1PY -0.04984 0.35214 -0.11330 -0.08453 0.02906 17 1PZ 0.06479 0.27607 -0.00858 -0.00067 0.21465 18 6 C 1S 0.00163 0.04564 0.04400 -0.04625 -0.00804 19 1PX 0.01794 0.18596 0.02094 0.06421 0.13068 20 1PY 0.16144 0.19004 0.10867 0.18228 -0.31304 21 1PZ -0.15007 -0.16347 -0.00467 -0.10079 -0.19556 22 7 C 1S 0.01959 -0.02956 0.03579 0.06213 0.00074 23 1PX 0.05711 -0.10380 0.16383 -0.04345 -0.13683 24 1PY 0.02881 -0.10247 0.04094 -0.09806 0.33610 25 1PZ -0.18680 0.13963 -0.23079 0.07249 0.11168 26 8 H 1S -0.02994 -0.30705 0.05822 0.08036 -0.16104 27 9 H 1S -0.13700 -0.17914 -0.05153 -0.18175 0.11099 28 10 H 1S -0.11867 0.11299 -0.19431 0.09811 0.13394 29 11 C 1S 0.00806 -0.01149 0.02049 -0.03595 0.02598 30 1PX -0.20068 -0.08113 -0.00466 -0.29585 -0.23047 31 1PY -0.20157 -0.20170 -0.24707 0.21328 0.16060 32 1PZ 0.11684 0.00767 -0.10493 0.20589 0.20224 33 12 H 1S -0.18195 -0.07465 0.01974 -0.23976 -0.20810 34 13 H 1S -0.04624 -0.10209 -0.17292 0.23808 0.22667 35 14 C 1S 0.00955 0.01146 -0.00635 0.03471 0.03103 36 1PX -0.26276 0.11220 -0.19407 -0.02287 -0.02240 37 1PY -0.07596 -0.02652 -0.07425 0.50511 -0.22503 38 1PZ 0.14354 -0.03224 0.02705 0.10725 0.00594 39 15 H 1S -0.18069 0.04708 -0.13345 0.25352 -0.13948 40 16 H 1S -0.05185 0.04936 -0.01128 -0.33562 0.15499 41 17 O 1S -0.06350 0.05256 0.02831 -0.03300 0.05504 42 1PX -0.22423 0.07818 0.23832 0.07241 0.09803 43 1PY -0.13583 0.00704 0.23937 0.11097 0.02667 44 1PZ 0.27236 -0.00754 -0.20849 0.00306 -0.00484 45 18 O 1S -0.02682 -0.03039 0.11469 0.05547 -0.00254 46 1PX 0.02028 0.06198 -0.13241 -0.08934 0.07645 47 1PY -0.26615 0.11163 0.40071 0.11182 0.21145 48 1PZ 0.18374 -0.03840 -0.05282 -0.04787 0.08949 49 19 S 1S -0.08383 0.00285 0.10267 0.04552 0.01757 50 1PX -0.05181 -0.02266 0.18411 0.07607 0.04464 51 1PY -0.26137 0.09150 0.29532 0.06951 0.12612 52 1PZ 0.22072 -0.02566 -0.15099 -0.07980 0.05261 53 1D 0 0.00457 -0.00825 0.00584 -0.00753 0.00091 54 1D+1 0.00503 -0.01032 -0.00526 0.00598 -0.02159 55 1D-1 -0.02486 0.00604 0.03025 0.00416 0.00905 56 1D+2 -0.04147 0.01006 0.01767 0.00297 0.00735 57 1D-2 0.03846 -0.02297 -0.06939 -0.02537 -0.04157 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.00349 -0.06103 -0.02320 0.01051 0.01263 2 1PX 0.05325 0.22184 0.00728 0.30713 0.14582 3 1PY 0.01720 0.13857 0.11390 -0.20489 -0.14900 4 1PZ 0.22583 -0.05536 0.34598 0.08152 0.10389 5 2 C 1S -0.03137 0.05275 -0.03860 0.04116 -0.02718 6 1PX 0.14685 -0.22137 0.10161 0.01007 0.06744 7 1PY -0.13921 -0.14693 -0.21154 0.20075 0.22956 8 1PZ 0.24744 0.04124 -0.00765 0.22762 -0.02712 9 3 H 1S -0.04345 0.01122 -0.09555 0.17314 0.10493 10 4 C 1S -0.02548 -0.01041 0.01148 -0.02920 -0.02886 11 1PX 0.11631 -0.19271 0.28637 -0.12619 0.08765 12 1PY 0.00864 -0.15032 -0.05502 0.13169 0.13112 13 1PZ -0.01415 0.23234 0.11796 0.18626 0.19459 14 5 C 1S 0.01862 0.00834 -0.01037 -0.01933 -0.02811 15 1PX 0.22926 0.22341 -0.09526 -0.02497 -0.14671 16 1PY -0.07382 0.19446 0.17717 -0.13994 -0.15680 17 1PZ 0.09931 -0.14943 -0.05791 -0.18028 -0.01845 18 6 C 1S -0.01660 0.03309 -0.01371 -0.00817 0.02313 19 1PX 0.16427 -0.11133 -0.03272 -0.17034 0.08418 20 1PY 0.01770 -0.17157 -0.15092 0.14023 0.12222 21 1PZ 0.17269 0.23350 -0.01223 0.07368 0.00272 22 7 C 1S 0.00334 -0.02447 -0.01579 -0.00671 0.00552 23 1PX 0.09086 0.17834 0.05476 0.09648 0.15395 24 1PY -0.05904 0.15361 0.09932 -0.12712 -0.08297 25 1PZ 0.11431 -0.17853 0.17023 -0.11663 0.10190 26 8 H 1S 0.04742 -0.03014 -0.12604 0.17292 0.08596 27 9 H 1S -0.02148 0.23319 0.10519 -0.03236 -0.09921 28 10 H 1S 0.02467 -0.22903 0.06620 -0.13650 -0.01969 29 11 C 1S -0.00366 0.03443 0.00681 -0.01291 -0.02262 30 1PX 0.14833 -0.21697 0.21811 0.02459 0.09521 31 1PY -0.07695 -0.10009 -0.14763 0.07603 0.06305 32 1PZ 0.07571 0.16212 0.10290 0.25382 0.14618 33 12 H 1S 0.06484 -0.18836 0.10587 -0.09894 -0.01213 34 13 H 1S -0.07170 0.05593 -0.13228 0.12498 0.05574 35 14 C 1S -0.01281 -0.03017 0.01878 -0.02451 0.00802 36 1PX 0.11727 0.18507 -0.04001 0.12661 -0.06962 37 1PY 0.06078 0.20053 0.07749 -0.14503 -0.12031 38 1PZ 0.20555 -0.08170 0.10980 0.05924 -0.03009 39 15 H 1S 0.06707 0.19854 0.03576 -0.05649 -0.10906 40 16 H 1S -0.07606 -0.08550 -0.09467 0.11513 0.08895 41 17 O 1S 0.07923 -0.01236 -0.03829 -0.03218 -0.02410 42 1PX -0.06035 0.14742 0.23928 -0.16602 0.50322 43 1PY 0.03355 0.10885 0.10361 -0.03857 0.31759 44 1PZ -0.09649 -0.05494 0.49326 0.32788 -0.10500 45 18 O 1S -0.00617 -0.01329 -0.00308 0.01765 -0.00451 46 1PX 0.22288 0.06747 -0.02100 -0.10220 0.15614 47 1PY 0.23770 -0.17100 0.08894 0.37048 -0.41911 48 1PZ 0.57815 0.05367 -0.28827 -0.11564 0.10692 49 19 S 1S -0.00032 -0.02416 -0.00772 0.01852 -0.01465 50 1PX 0.08391 -0.00688 0.01351 0.00766 0.05705 51 1PY 0.08774 -0.05939 -0.01149 0.02806 -0.05108 52 1PZ 0.26138 0.01893 -0.00831 -0.01236 -0.00145 53 1D 0 0.03517 0.00558 -0.07834 -0.03926 -0.00210 54 1D+1 -0.09488 -0.03187 0.03704 0.04238 -0.08297 55 1D-1 0.04234 -0.00490 -0.04464 -0.00126 -0.01802 56 1D+2 -0.03773 0.03646 0.04202 -0.06034 0.12031 57 1D-2 -0.04589 0.01068 -0.07400 -0.08355 0.02494 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 0.00407 0.00437 -0.02514 -0.00843 -0.02708 2 1PX 0.07648 0.12524 0.10441 -0.09847 -0.09482 3 1PY 0.00230 -0.02159 -0.01026 0.03425 0.05025 4 1PZ 0.16258 0.32164 0.07691 -0.12503 -0.19329 5 2 C 1S -0.00204 0.02547 -0.00486 0.02126 -0.00280 6 1PX 0.18961 -0.16618 -0.02857 0.04833 -0.10963 7 1PY -0.12472 -0.01968 0.02635 -0.04648 0.03812 8 1PZ 0.36815 -0.25680 -0.06814 0.12522 -0.21103 9 3 H 1S -0.03309 -0.00616 -0.01177 0.02066 -0.01247 10 4 C 1S 0.02338 -0.00226 -0.02826 -0.04657 0.04388 11 1PX -0.17688 0.09602 -0.01046 0.27315 -0.19396 12 1PY -0.03528 0.01735 -0.01061 0.03994 -0.02812 13 1PZ -0.27047 0.05426 0.02412 0.37126 -0.25906 14 5 C 1S 0.00234 0.04389 -0.01613 0.02652 0.04213 15 1PX -0.00508 -0.15044 -0.01290 -0.25361 -0.33073 16 1PY 0.03030 0.12669 0.02720 0.12243 0.14059 17 1PZ -0.01551 -0.10212 0.00945 -0.20630 -0.26741 18 6 C 1S -0.02716 0.00628 0.00963 -0.00442 0.01203 19 1PX -0.23840 -0.28987 0.20277 -0.32527 0.11301 20 1PY -0.00427 0.00755 -0.01910 0.01164 -0.02108 21 1PZ -0.16380 -0.26975 0.15348 -0.21618 0.06022 22 7 C 1S -0.01935 -0.02059 -0.00224 0.00709 0.00272 23 1PX -0.33605 -0.17886 0.17547 0.15425 0.28711 24 1PY -0.03385 -0.00337 0.00949 0.04804 0.03654 25 1PZ -0.23986 -0.11577 0.16476 0.09645 0.26212 26 8 H 1S -0.01317 -0.04758 -0.03206 -0.01847 -0.00633 27 9 H 1S 0.01003 0.00810 0.00529 0.03238 0.01935 28 10 H 1S 0.03075 0.01868 0.00495 -0.03292 0.01410 29 11 C 1S 0.00978 -0.00373 0.00223 -0.00387 0.01031 30 1PX 0.08808 0.23705 0.07739 -0.18759 0.18757 31 1PY -0.05146 -0.07340 -0.03038 0.05882 -0.06930 32 1PZ 0.14017 0.33392 0.15358 -0.32722 0.31618 33 12 H 1S 0.00537 0.02334 -0.01419 0.00996 -0.00754 34 13 H 1S -0.01429 -0.02063 0.00723 -0.01019 0.00153 35 14 C 1S -0.00113 0.00306 0.00011 0.00835 0.01464 36 1PX 0.18997 -0.16185 -0.05463 0.13008 0.17683 37 1PY -0.06722 0.08587 0.01607 -0.06045 -0.08560 38 1PZ 0.36775 -0.31570 -0.10713 0.27316 0.38521 39 15 H 1S 0.01182 0.01777 -0.00634 0.00032 -0.00508 40 16 H 1S -0.01326 -0.01356 0.00614 -0.00081 -0.00038 41 17 O 1S 0.01300 -0.05355 0.00991 -0.06416 -0.07074 42 1PX 0.18056 -0.18603 0.04161 -0.02253 -0.10814 43 1PY -0.02098 0.02017 -0.44171 -0.07655 0.03106 44 1PZ -0.21407 -0.27389 0.02014 -0.05898 -0.16514 45 18 O 1S 0.02411 0.00189 0.02340 0.00365 0.00991 46 1PX -0.15875 0.03174 -0.41063 -0.03039 0.03788 47 1PY -0.23945 0.10412 -0.19572 -0.00214 0.06863 48 1PZ -0.11804 0.24498 0.10642 0.28587 -0.02925 49 19 S 1S 0.09159 0.02314 0.45257 0.16295 -0.06652 50 1PX 0.06941 -0.03843 0.16471 -0.00599 -0.00284 51 1PY 0.06648 -0.02241 0.25296 0.04414 -0.15597 52 1PZ -0.03854 -0.11477 -0.01598 -0.21842 0.01972 53 1D 0 0.04440 0.04609 0.10753 0.04862 0.00932 54 1D+1 0.04262 -0.05038 0.13091 -0.03340 -0.00947 55 1D-1 -0.01983 0.04051 -0.08889 -0.01633 0.05598 56 1D+2 0.02743 -0.04764 -0.10959 -0.05421 0.01741 57 1D-2 0.08852 0.00016 0.20624 0.04713 -0.01081 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01498 0.02436 0.04755 0.07911 1 1 C 1S -0.03110 -0.00801 -0.03106 -0.01465 0.00523 2 1PX 0.08210 -0.10595 0.14709 0.22303 -0.22254 3 1PY -0.00679 0.02813 -0.03007 -0.04765 0.08128 4 1PZ 0.03873 -0.22913 0.19380 0.38029 -0.26102 5 2 C 1S 0.02056 0.02167 0.00002 -0.00108 -0.01140 6 1PX 0.01062 -0.02391 0.19759 -0.12832 0.17404 7 1PY -0.03735 -0.03803 -0.08840 0.06883 -0.03160 8 1PZ 0.05957 -0.00666 0.38392 -0.24283 0.34158 9 3 H 1S -0.01233 -0.00697 -0.00674 -0.01114 -0.00691 10 4 C 1S -0.03989 -0.01196 0.06723 -0.00416 -0.06527 11 1PX 0.09435 0.00919 -0.26548 0.02988 0.13537 12 1PY 0.02174 -0.00105 -0.04509 -0.00900 0.03442 13 1PZ 0.10944 0.01608 -0.34926 0.04957 0.23770 14 5 C 1S 0.00150 -0.01551 0.03787 0.03063 0.03308 15 1PX 0.01191 0.14989 -0.23558 -0.20189 -0.24020 16 1PY -0.01282 -0.08332 0.09680 0.10255 0.11872 17 1PZ 0.02174 0.13739 -0.17696 -0.19129 -0.18597 18 6 C 1S -0.01068 -0.01256 -0.02666 0.02755 0.00699 19 1PX -0.21639 -0.24583 -0.04632 0.25823 0.21641 20 1PY 0.00681 0.01759 -0.00769 -0.01298 0.00926 21 1PZ -0.18425 -0.18318 -0.00157 0.17666 0.22427 22 7 C 1S -0.01543 0.03153 -0.00721 -0.03119 -0.01440 23 1PX 0.19740 0.14892 0.27176 -0.19205 -0.23000 24 1PY -0.01759 0.01731 0.01573 -0.02379 0.03699 25 1PZ 0.19305 0.10593 0.25234 -0.14334 -0.18402 26 8 H 1S 0.00149 0.00233 0.01605 0.01215 0.03457 27 9 H 1S -0.00044 -0.00201 0.02566 -0.00095 0.01382 28 10 H 1S -0.00597 -0.01620 0.01669 0.01626 -0.01439 29 11 C 1S 0.00318 -0.00163 0.02035 0.00042 -0.00945 30 1PX -0.05771 0.13707 -0.14008 -0.18053 0.12120 31 1PY 0.01173 -0.04102 0.01469 0.05434 -0.02348 32 1PZ -0.08584 0.22035 -0.19831 -0.29078 0.18840 33 12 H 1S -0.00844 -0.00366 -0.00963 0.00163 0.01425 34 13 H 1S 0.00234 0.00554 -0.00051 -0.00634 -0.01105 35 14 C 1S -0.00766 -0.01084 0.00803 0.00773 0.01953 36 1PX -0.03074 0.01797 -0.19701 0.09493 -0.13231 37 1PY 0.01788 -0.00303 0.08250 -0.04381 0.05216 38 1PZ -0.08610 0.00417 -0.36330 0.20250 -0.19946 39 15 H 1S 0.00612 0.01148 -0.00508 -0.00631 -0.01254 40 16 H 1S -0.00165 -0.00632 0.00276 0.00364 0.00914 41 17 O 1S -0.00205 0.10905 -0.01244 0.01832 -0.08645 42 1PX -0.06997 -0.27422 -0.08386 -0.26094 -0.07295 43 1PY 0.03068 0.04520 0.05267 0.04349 -0.12706 44 1PZ -0.33404 0.16342 0.01793 -0.03805 -0.10243 45 18 O 1S -0.00556 0.09099 0.02834 0.06669 0.09143 46 1PX -0.13164 0.20710 0.09408 0.11522 0.14180 47 1PY 0.05255 -0.29629 -0.05135 -0.15228 0.03515 48 1PZ -0.33709 -0.06303 0.04238 -0.10602 -0.09581 49 19 S 1S 0.03833 -0.14873 -0.08485 -0.08789 -0.00622 50 1PX 0.20555 0.28613 0.01785 0.25750 0.35738 51 1PY -0.08431 0.53707 0.06157 0.28527 -0.10910 52 1PZ 0.68939 -0.07563 -0.17245 0.07541 0.01434 53 1D 0 -0.02045 -0.13321 -0.01096 -0.08233 -0.03252 54 1D+1 0.04795 -0.08819 -0.03368 -0.07172 -0.06652 55 1D-1 0.05800 0.01639 0.03349 0.04775 -0.00219 56 1D+2 0.01852 0.03479 0.01905 0.01821 0.12412 57 1D-2 0.01571 -0.02775 -0.02319 -0.02572 0.04208 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14824 0.16324 1 1 C 1S -0.01061 -0.19846 0.11517 0.40097 0.01033 2 1PX 0.14025 0.16690 0.37425 -0.20511 0.17679 3 1PY -0.05794 0.25045 -0.35530 -0.23378 -0.05010 4 1PZ 0.10482 -0.06599 -0.33845 0.10584 -0.07542 5 2 C 1S -0.01256 -0.10046 -0.24988 -0.39811 -0.00111 6 1PX -0.05139 0.24343 0.25774 0.22767 -0.08337 7 1PY -0.01130 0.50757 -0.35497 0.04043 -0.17098 8 1PZ -0.15086 -0.02208 -0.15495 -0.13790 -0.03505 9 3 H 1S 0.03123 -0.05718 0.15504 -0.02115 -0.16143 10 4 C 1S 0.03532 0.10207 0.10542 -0.14574 -0.01389 11 1PX -0.04018 0.22526 0.27519 -0.34636 0.12163 12 1PY -0.01568 0.10624 -0.03973 -0.07877 0.26638 13 1PZ -0.08906 -0.17219 -0.12324 0.21280 -0.14843 14 5 C 1S -0.03031 0.24021 0.03811 0.25457 -0.01399 15 1PX 0.18801 0.28909 0.03821 0.16097 -0.18263 16 1PY -0.08794 0.37286 0.03651 0.24566 -0.05077 17 1PZ 0.14817 -0.06448 -0.15552 0.00759 0.24193 18 6 C 1S -0.01541 -0.00607 -0.00296 0.04218 0.12105 19 1PX -0.10825 -0.02455 0.11134 -0.11306 -0.21518 20 1PY -0.01321 0.07634 -0.06888 0.15289 0.37866 21 1PZ -0.10432 -0.03876 -0.07382 0.08036 0.31433 22 7 C 1S 0.00516 0.00604 0.00645 -0.11463 -0.10063 23 1PX 0.08628 0.03342 0.01533 -0.08622 -0.10305 24 1PY -0.03282 0.13885 -0.07451 0.05461 0.56064 25 1PZ 0.06795 -0.04667 -0.10131 0.17993 0.07219 26 8 H 1S -0.04577 0.03755 -0.13328 -0.03637 0.15871 27 9 H 1S -0.01102 0.14702 0.01785 0.05726 0.05662 28 10 H 1S 0.01063 0.08196 0.11598 -0.13932 -0.04162 29 11 C 1S 0.00535 -0.05080 -0.02316 -0.05987 -0.02489 30 1PX -0.05219 0.07514 0.08246 -0.00248 0.03974 31 1PY 0.00585 0.10594 -0.04133 0.02381 0.02498 32 1PZ -0.08581 -0.02476 -0.03973 -0.00531 -0.03965 33 12 H 1S -0.01589 -0.06717 -0.13951 0.07408 -0.05838 34 13 H 1S 0.01444 -0.02323 0.17778 0.04584 0.04590 35 14 C 1S -0.01403 -0.03810 -0.02440 0.09152 0.01673 36 1PX 0.05675 0.09051 0.08111 -0.04534 -0.02886 37 1PY -0.02197 0.08557 -0.05545 0.00487 -0.04476 38 1PZ 0.06347 -0.02414 -0.08031 0.03675 0.02200 39 15 H 1S 0.00781 -0.17100 0.02054 -0.06583 0.06331 40 16 H 1S -0.01132 0.12560 -0.13602 -0.05530 -0.05359 41 17 O 1S -0.13658 0.00069 0.00375 -0.00041 0.00041 42 1PX 0.09617 -0.01384 -0.01708 -0.01301 0.01232 43 1PY -0.33288 -0.00197 0.02360 -0.00256 -0.00246 44 1PZ 0.00746 -0.00467 -0.00685 -0.01130 -0.00049 45 18 O 1S 0.15057 0.00209 -0.00778 0.00154 -0.00062 46 1PX 0.26870 0.00667 -0.01171 -0.00042 -0.00113 47 1PY 0.14308 -0.00074 -0.01014 -0.00202 0.00551 48 1PZ -0.04029 0.00091 0.00412 -0.00921 0.00046 49 19 S 1S 0.01185 -0.00517 -0.00397 -0.00051 0.00245 50 1PX 0.50219 0.00162 -0.02907 0.01116 -0.00183 51 1PY -0.36936 0.00296 0.02398 0.00342 -0.01078 52 1PZ -0.25182 -0.00466 0.01048 0.01190 0.00164 53 1D 0 0.01973 -0.00130 -0.00564 -0.00082 0.00151 54 1D+1 -0.05446 0.00224 0.00281 -0.00686 0.00333 55 1D-1 -0.08711 0.00480 0.01027 0.00519 -0.00018 56 1D+2 0.26594 -0.00301 -0.01717 -0.00190 0.00411 57 1D-2 0.12409 0.00396 -0.01310 0.00206 0.00713 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 0.21097 0.15448 0.09622 0.32465 0.09806 2 1PX -0.08461 0.09498 0.01788 0.23652 0.02071 3 1PY 0.02166 0.11190 0.12289 0.38847 0.09684 4 1PZ 0.09360 -0.00576 0.00464 -0.08870 0.01183 5 2 C 1S 0.05601 -0.12240 0.36928 -0.09410 0.10709 6 1PX 0.05776 -0.10851 0.33249 -0.16234 0.15450 7 1PY -0.07231 0.00757 -0.05038 -0.03396 -0.01732 8 1PZ -0.02070 0.04265 -0.16909 0.09433 -0.10991 9 3 H 1S -0.05947 0.03655 -0.22256 -0.07555 0.34545 10 4 C 1S -0.33717 -0.19566 0.15800 0.17376 -0.19828 11 1PX -0.10389 0.04562 -0.07183 -0.07029 0.06029 12 1PY 0.34921 0.22098 0.05246 -0.13472 -0.18363 13 1PZ -0.05499 -0.11420 0.06518 0.08725 -0.07712 14 5 C 1S -0.27540 0.32598 0.09249 -0.09624 -0.15386 15 1PX 0.18486 -0.12396 -0.04562 0.04603 -0.13992 16 1PY -0.02453 -0.11749 -0.14234 -0.00042 0.31297 17 1PZ -0.29002 0.11889 -0.06579 -0.06656 0.29493 18 6 C 1S 0.16789 -0.34211 0.11154 0.14793 -0.19020 19 1PX 0.24143 -0.08224 -0.03099 0.01045 -0.01166 20 1PY 0.06145 -0.25675 -0.03955 -0.00035 -0.08217 21 1PZ -0.32373 0.14029 0.06377 -0.03876 0.01535 22 7 C 1S 0.22649 0.46710 0.07031 -0.19877 0.11384 23 1PX 0.16949 0.06812 -0.16038 -0.01159 0.00628 24 1PY 0.29127 0.00726 -0.02809 -0.10577 -0.05465 25 1PZ -0.18799 -0.11098 0.18424 0.04934 -0.00170 26 8 H 1S 0.00685 -0.27680 -0.20099 0.03115 0.49539 27 9 H 1S 0.15351 -0.00724 -0.16927 -0.11209 0.07185 28 10 H 1S 0.08480 -0.25389 -0.28189 0.10645 -0.08272 29 11 C 1S -0.09588 -0.11790 -0.04758 -0.19423 -0.06977 30 1PX -0.00056 0.08452 0.05317 0.25058 -0.02424 31 1PY 0.11727 0.17395 0.14498 0.46723 0.14649 32 1PZ 0.00576 -0.03492 -0.00577 -0.07215 0.03871 33 12 H 1S 0.09159 -0.01188 -0.01026 -0.14460 0.08665 34 13 H 1S -0.04253 -0.01893 -0.06312 -0.12004 -0.10549 35 14 C 1S -0.06162 0.10408 -0.21600 0.05874 -0.04560 36 1PX 0.05754 -0.13011 0.43278 -0.19460 0.16036 37 1PY -0.05559 0.01204 -0.05890 -0.10204 -0.19838 38 1PZ -0.05128 0.07324 -0.24122 0.07048 -0.11714 39 15 H 1S 0.05684 0.00145 -0.08540 0.17588 0.07036 40 16 H 1S -0.05436 0.00774 -0.09510 -0.05791 -0.22976 41 17 O 1S -0.00368 -0.00051 0.00073 -0.00030 -0.00119 42 1PX 0.00551 -0.00489 0.00499 0.00202 0.00239 43 1PY -0.00968 0.00414 0.00518 -0.00013 -0.00076 44 1PZ 0.00966 -0.01268 0.00546 0.00750 -0.00537 45 18 O 1S 0.00241 -0.00074 0.00005 0.00120 -0.00035 46 1PX -0.00053 -0.00422 -0.00070 0.00381 -0.00048 47 1PY 0.00195 -0.00105 -0.00014 0.00038 0.00096 48 1PZ -0.00643 -0.00317 0.00188 0.00183 -0.00069 49 19 S 1S 0.00556 0.00277 0.00339 -0.00075 -0.00122 50 1PX 0.01797 0.00273 0.00038 0.00012 -0.00076 51 1PY -0.00687 0.00005 -0.00323 -0.00145 -0.00017 52 1PZ 0.00909 0.01258 -0.00229 -0.00988 0.00145 53 1D 0 -0.01040 -0.00432 0.00156 0.00750 0.00339 54 1D+1 -0.00888 -0.01053 -0.00619 0.00206 0.00422 55 1D-1 -0.00542 0.01104 0.00856 -0.00323 -0.01120 56 1D+2 -0.00002 -0.00612 -0.00040 0.00179 0.00318 57 1D-2 0.00490 0.00107 -0.00410 -0.00241 0.00278 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22191 1 1 C 1S 0.06383 -0.17783 0.00900 0.08714 0.03150 2 1PX 0.01092 0.03975 0.09131 0.06803 -0.13630 3 1PY 0.01221 -0.07194 0.03387 -0.06072 0.18632 4 1PZ 0.00408 -0.04017 -0.05164 -0.05296 0.11838 5 2 C 1S -0.04098 -0.11539 0.00369 -0.02945 0.15424 6 1PX -0.08785 -0.04273 0.02646 0.14150 0.09104 7 1PY -0.13204 0.15264 -0.04856 -0.09712 0.09986 8 1PZ 0.02040 0.06835 -0.01311 -0.10233 -0.02907 9 3 H 1S -0.00873 -0.19404 0.38934 -0.31391 0.17720 10 4 C 1S 0.00302 0.18729 -0.13638 0.14430 -0.15509 11 1PX 0.00174 0.05765 0.15696 -0.09233 -0.03441 12 1PY 0.01864 0.10403 -0.26274 0.20676 -0.13022 13 1PZ -0.01270 -0.01608 -0.13615 0.08543 -0.00038 14 5 C 1S -0.25701 -0.06189 0.01166 -0.02874 0.09116 15 1PX 0.01228 0.11440 0.05034 -0.07354 -0.02538 16 1PY 0.13381 0.11629 -0.11271 0.18786 -0.07693 17 1PZ 0.00976 -0.09052 -0.12492 0.14966 0.00328 18 6 C 1S 0.08152 0.05171 0.13857 -0.04631 -0.05387 19 1PX 0.09549 0.10253 0.02199 -0.06369 -0.02297 20 1PY -0.06610 -0.01406 0.14551 -0.22747 0.08411 21 1PZ -0.13668 -0.14166 -0.01499 0.06261 0.04503 22 7 C 1S 0.20712 0.20399 -0.00305 0.02041 -0.07077 23 1PX -0.16403 -0.20959 -0.17360 0.12916 0.04097 24 1PY -0.03254 -0.06881 0.12325 -0.09531 0.03813 25 1PZ 0.18578 0.22322 0.18977 -0.14061 -0.03703 26 8 H 1S 0.27315 0.06415 -0.15892 0.20806 -0.10954 27 9 H 1S -0.04154 0.03481 0.02642 -0.18752 0.08459 28 10 H 1S -0.35735 -0.39802 -0.21282 0.14541 0.08613 29 11 C 1S 0.01728 0.00286 -0.10014 -0.20409 -0.20840 30 1PX 0.25682 -0.08692 -0.18836 -0.12464 0.29566 31 1PY -0.07672 -0.14588 0.12825 -0.02553 -0.25771 32 1PZ -0.17756 0.02792 0.13973 0.07060 -0.23501 33 12 H 1S -0.29941 0.05925 0.26756 0.25484 -0.20007 34 13 H 1S 0.21261 0.08373 -0.15669 0.10939 0.51889 35 14 C 1S 0.04392 -0.03497 -0.27724 -0.35894 -0.26456 36 1PX 0.01300 -0.23398 -0.12478 -0.09758 -0.03717 37 1PY 0.36392 -0.36821 0.16085 0.12303 -0.14589 38 1PZ 0.07471 0.03377 0.09780 0.08149 -0.01267 39 15 H 1S -0.27753 0.42223 0.14392 0.20441 0.30208 40 16 H 1S 0.28193 -0.20612 0.38879 0.38661 0.07581 41 17 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 42 1PX 0.00400 -0.00219 -0.00238 0.00058 -0.00038 43 1PY -0.00401 -0.00160 0.00141 0.00027 0.00127 44 1PZ 0.00834 0.00616 -0.00034 0.00060 -0.00472 45 18 O 1S 0.00059 0.00092 -0.00102 0.00092 -0.00047 46 1PX 0.00140 0.00346 -0.00194 0.00235 -0.00239 47 1PY 0.00168 0.00122 -0.00248 0.00214 -0.00113 48 1PZ 0.00332 0.00537 -0.00043 0.00099 -0.00384 49 19 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 50 1PX 0.00026 -0.00255 -0.00199 0.00052 0.00239 51 1PY -0.00326 -0.00199 0.00224 -0.00295 0.00099 52 1PZ -0.00459 -0.00735 0.00354 -0.00395 0.00584 53 1D 0 -0.00175 -0.00152 -0.00611 0.00529 -0.00057 54 1D+1 0.00304 0.00446 0.00386 -0.00266 -0.00486 55 1D-1 -0.00504 0.00530 -0.00065 0.00304 -0.00162 56 1D+2 0.00200 -0.00061 -0.00083 -0.00035 -0.00084 57 1D-2 0.00492 0.00527 -0.00504 0.00429 -0.00360 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26998 0.28011 0.28579 1 1 C 1S 0.05478 -0.02628 0.00182 0.00406 0.00090 2 1PX 0.03717 -0.13242 -0.00054 -0.00025 -0.00720 3 1PY -0.00468 -0.17998 -0.00078 0.00238 -0.00231 4 1PZ -0.03260 0.05184 0.00054 0.00525 -0.00382 5 2 C 1S 0.05608 -0.01202 0.00165 0.00234 -0.00069 6 1PX 0.02172 0.12887 0.00354 0.00054 0.00042 7 1PY -0.10263 0.02360 -0.00277 -0.00124 0.00042 8 1PZ -0.04512 -0.06618 0.00236 -0.00117 -0.00026 9 3 H 1S -0.17371 0.03744 0.00149 0.00310 0.00307 10 4 C 1S 0.16756 -0.09326 -0.00057 -0.01605 -0.02205 11 1PX -0.07161 -0.02395 0.00105 0.01323 0.02568 12 1PY 0.02248 0.04781 -0.00435 -0.00152 0.01266 13 1PZ 0.10126 0.00159 0.00489 0.03222 0.02586 14 5 C 1S -0.00068 0.04594 0.00886 -0.00444 0.00508 15 1PX -0.10030 0.00692 -0.01681 0.00563 -0.00413 16 1PY -0.09146 0.05927 -0.00305 -0.00412 0.00088 17 1PZ 0.08453 0.01657 -0.01692 0.00583 -0.01471 18 6 C 1S -0.42299 0.02793 -0.00092 -0.00132 0.00532 19 1PX 0.16017 -0.04275 0.00394 -0.00037 0.00124 20 1PY 0.34506 -0.08105 0.00084 0.00176 -0.00318 21 1PZ -0.13278 0.04513 0.00209 -0.00201 0.00029 22 7 C 1S -0.02500 0.03214 -0.00149 0.00117 0.00572 23 1PX -0.02911 0.04111 -0.00258 -0.00650 -0.00020 24 1PY -0.20439 0.04916 -0.00205 -0.00055 0.00604 25 1PZ 0.02826 -0.04996 -0.00220 -0.01371 -0.00002 26 8 H 1S -0.01866 0.00689 -0.00199 0.00115 -0.00125 27 9 H 1S 0.65584 -0.10204 0.00196 0.00234 -0.00439 28 10 H 1S -0.02316 0.02822 0.00087 0.00317 -0.00349 29 11 C 1S 0.05194 0.51533 0.00095 -0.00107 0.00176 30 1PX 0.01443 0.13030 0.00054 0.00087 0.00116 31 1PY 0.09811 0.13251 0.00121 0.00235 -0.00151 32 1PZ 0.01157 -0.05295 -0.00053 -0.00295 0.00080 33 12 H 1S -0.05172 -0.48780 -0.00116 -0.00103 -0.00114 34 13 H 1S -0.10156 -0.37936 -0.00119 -0.00016 -0.00033 35 14 C 1S -0.11600 -0.25940 -0.00165 -0.00129 -0.00040 36 1PX 0.00820 -0.09648 0.00052 0.00141 -0.00057 37 1PY 0.06715 -0.05421 0.00045 0.00036 0.00004 38 1PZ 0.01434 0.03810 -0.00196 -0.00089 0.00042 39 15 H 1S 0.03689 0.29130 0.00035 -0.00002 0.00054 40 16 H 1S 0.12961 0.15898 0.00070 0.00026 0.00058 41 17 O 1S -0.00072 -0.00030 0.05962 0.00354 0.04824 42 1PX 0.00290 -0.00217 -0.01566 0.01401 -0.08560 43 1PY 0.00331 -0.00130 0.22212 0.00540 0.09585 44 1PZ -0.00259 -0.00301 0.03807 0.05012 0.07639 45 18 O 1S -0.00005 -0.00051 0.06138 0.00276 0.04171 46 1PX 0.00060 -0.00241 0.18724 0.03504 0.09589 47 1PY 0.00058 -0.00094 0.12314 -0.00273 -0.02281 48 1PZ 0.00224 -0.00198 -0.06369 0.08932 -0.07444 49 19 S 1S -0.00023 0.00132 -0.11261 -0.00139 -0.06866 50 1PX -0.00311 0.00198 0.00966 -0.00763 0.03175 51 1PY 0.00033 0.00182 0.01044 0.01081 0.06839 52 1PZ -0.00601 0.00507 0.01028 -0.04057 0.01514 53 1D 0 0.01176 -0.00559 0.03839 -0.14876 0.93192 54 1D+1 -0.00079 -0.00462 0.13897 0.55112 0.21434 55 1D-1 -0.00126 0.00181 -0.20899 0.74337 -0.00185 56 1D+2 0.00373 -0.00197 -0.37231 0.24739 0.15410 57 1D-2 -0.00501 -0.00056 0.81884 0.21123 -0.08403 56 57 V V Eigenvalues -- 0.29140 0.32247 1 1 C 1S 0.00283 0.00072 2 1PX 0.00046 0.00227 3 1PY 0.00073 -0.00005 4 1PZ 0.00386 0.00094 5 2 C 1S -0.00011 0.00062 6 1PX 0.00329 -0.00184 7 1PY 0.00004 0.00045 8 1PZ 0.00060 -0.00205 9 3 H 1S -0.00630 -0.00086 10 4 C 1S -0.00541 0.00155 11 1PX -0.00172 -0.00081 12 1PY 0.01425 -0.00018 13 1PZ 0.01383 -0.00142 14 5 C 1S 0.01678 0.01311 15 1PX -0.02381 -0.01743 16 1PY 0.00780 0.00865 17 1PZ -0.02159 -0.02347 18 6 C 1S -0.00063 0.00158 19 1PX 0.00180 0.00330 20 1PY -0.00288 -0.00059 21 1PZ 0.00385 0.00139 22 7 C 1S 0.00352 0.00032 23 1PX 0.00103 0.00046 24 1PY 0.00162 -0.00050 25 1PZ 0.00069 -0.00126 26 8 H 1S -0.00502 0.00028 27 9 H 1S -0.00114 -0.00018 28 10 H 1S -0.00233 -0.00003 29 11 C 1S -0.00092 -0.00032 30 1PX 0.00038 -0.00020 31 1PY 0.00132 0.00057 32 1PZ -0.00206 -0.00028 33 12 H 1S -0.00053 0.00008 34 13 H 1S 0.00027 -0.00008 35 14 C 1S -0.00128 -0.00007 36 1PX 0.00017 -0.00032 37 1PY -0.00052 -0.00023 38 1PZ -0.00006 0.00095 39 15 H 1S 0.00082 0.00039 40 16 H 1S 0.00064 0.00045 41 17 O 1S 0.01559 0.07621 42 1PX -0.06428 -0.15204 43 1PY 0.06093 0.11257 44 1PZ -0.11186 0.05323 45 18 O 1S 0.02156 -0.10666 46 1PX 0.09259 -0.21973 47 1PY -0.01576 0.08772 48 1PZ 0.10896 0.07934 49 19 S 1S -0.03024 0.01904 50 1PX 0.01962 -0.18590 51 1PY 0.01604 0.09806 52 1PZ -0.00142 0.06660 53 1D 0 -0.22039 -0.04795 54 1D+1 0.71745 -0.21413 55 1D-1 -0.56735 -0.21144 56 1D+2 0.13721 0.78397 57 1D-2 -0.22518 0.35262 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08530 2 1PX 0.00221 0.93229 3 1PY -0.00929 0.00450 0.94339 4 1PZ -0.00436 0.00799 -0.00210 0.93959 5 2 C 1S 0.27422 0.16495 -0.40801 -0.17142 1.10002 6 1PX -0.15388 0.03955 0.19755 0.14818 -0.01741 7 1PY 0.40856 0.22187 -0.47127 -0.26590 0.00375 8 1PZ 0.17184 0.16041 -0.25240 0.10189 0.01124 9 3 H 1S -0.01211 0.01554 0.01202 -0.00224 0.04077 10 4 C 1S 0.26720 -0.40135 -0.02930 0.23228 -0.01291 11 1PX 0.39843 -0.40396 -0.04169 0.41268 -0.02133 12 1PY 0.01431 -0.03096 0.08679 0.02398 0.00744 13 1PZ -0.26263 0.41717 0.02295 -0.00866 0.02253 14 5 C 1S -0.01034 -0.00701 0.01384 0.00604 0.26398 15 1PX -0.01738 0.00663 0.02878 0.00362 0.25818 16 1PY -0.02050 -0.02383 0.02055 0.01600 0.39143 17 1PZ -0.00529 0.00168 0.00307 0.00111 -0.07930 18 6 C 1S -0.02010 0.00975 0.01067 -0.00793 -0.00472 19 1PX -0.00982 0.00261 -0.00178 -0.05183 -0.02099 20 1PY -0.01549 0.01626 0.00423 -0.00285 -0.01056 21 1PZ -0.00632 0.02017 -0.01013 -0.04069 0.01364 22 7 C 1S -0.00171 0.00421 0.00062 0.00157 -0.02208 23 1PX 0.00115 -0.00354 -0.02040 0.01682 -0.01962 24 1PY -0.00645 0.01527 0.00118 0.00082 0.00452 25 1PZ 0.02171 -0.03444 -0.00414 0.01195 0.00119 26 8 H 1S 0.03911 0.02198 -0.05029 -0.01916 -0.02186 27 9 H 1S 0.00539 -0.00404 -0.00335 0.00523 0.04526 28 10 H 1S 0.04557 -0.06104 -0.00531 0.02660 0.00439 29 11 C 1S 0.33246 0.23167 0.43332 -0.07305 -0.01253 30 1PX -0.24161 0.19367 -0.36119 0.39917 -0.00786 31 1PY -0.45960 -0.36252 -0.40611 -0.01107 0.02847 32 1PZ 0.07237 0.39449 -0.01418 0.68161 0.00629 33 12 H 1S -0.00815 0.01128 -0.01651 -0.00694 -0.01736 34 13 H 1S -0.00789 -0.01689 0.00157 0.01345 0.05386 35 14 C 1S -0.01140 -0.00811 0.01055 0.00544 0.33160 36 1PX 0.01356 0.00635 -0.02351 -0.00316 -0.45578 37 1PY -0.02352 -0.00140 0.02386 0.00261 0.05575 38 1PZ -0.00824 0.00336 0.00944 0.01365 0.24875 39 15 H 1S -0.01741 -0.00925 0.02096 0.00931 -0.00681 40 16 H 1S 0.05357 0.02923 -0.06496 -0.02891 -0.00876 41 17 O 1S -0.00315 0.00241 0.00239 0.00025 -0.00968 42 1PX -0.02067 0.02189 0.00478 0.00118 -0.01327 43 1PY -0.00112 -0.00661 -0.00150 -0.00212 -0.00869 44 1PZ -0.02078 0.02336 0.00804 0.00289 -0.01205 45 18 O 1S 0.00733 -0.01074 -0.00175 -0.00476 0.00036 46 1PX 0.01490 -0.01203 -0.00489 0.00799 0.00372 47 1PY -0.00068 0.00437 -0.00299 0.00486 0.00810 48 1PZ -0.01470 0.02735 0.00327 0.01428 0.00904 49 19 S 1S -0.01454 0.01121 0.00363 -0.00725 -0.00070 50 1PX 0.02221 -0.04347 -0.00540 -0.03359 -0.00689 51 1PY -0.00229 -0.00484 0.00828 -0.01319 -0.01495 52 1PZ 0.01308 -0.02564 -0.00459 -0.01227 -0.01866 53 1D 0 -0.00591 0.00780 0.00088 0.00117 0.00261 54 1D+1 0.00072 -0.00750 -0.00031 -0.00488 -0.00210 55 1D-1 0.00605 -0.01043 -0.00182 -0.00230 0.00312 56 1D+2 0.00941 -0.01620 -0.00329 -0.00488 -0.00571 57 1D-2 -0.00029 -0.00224 0.00166 -0.00444 0.00138 6 7 8 9 10 6 1PX 0.96568 7 1PY -0.00335 0.96929 8 1PZ 0.00331 -0.00394 0.97305 9 3 H 1S -0.01945 0.05096 0.02017 0.82860 10 4 C 1S 0.00571 -0.01663 -0.00551 0.56362 1.12156 11 1PX 0.01049 -0.03673 -0.01129 -0.30475 -0.04327 12 1PY 0.00790 0.01326 -0.00350 0.68845 0.05751 13 1PZ -0.00891 0.02231 0.00541 0.26678 -0.01481 14 5 C 1S -0.28222 -0.36379 0.06417 0.01125 -0.02702 15 1PX -0.10781 -0.36378 0.14477 -0.01258 0.03161 16 1PY -0.39176 -0.38548 0.05859 0.00845 -0.02424 17 1PZ 0.13690 0.07461 0.15146 -0.00668 0.01439 18 6 C 1S 0.00582 0.00793 -0.00015 0.04519 0.00012 19 1PX 0.01838 0.02007 0.01690 -0.02074 0.00266 20 1PY 0.00628 0.01547 0.01080 0.05783 -0.01287 21 1PZ -0.02077 -0.02228 0.00769 0.02264 0.00420 22 7 C 1S 0.01458 0.00335 -0.00973 -0.01247 0.29484 23 1PX 0.00131 0.03429 -0.03096 0.00920 0.10474 24 1PY -0.01267 -0.01761 -0.00903 -0.00264 0.41957 25 1PZ -0.01043 0.02623 -0.02071 0.02019 -0.25300 26 8 H 1S 0.02403 0.02701 -0.01490 0.00889 0.01052 27 9 H 1S -0.04518 -0.05097 0.00355 -0.00952 0.03928 28 10 H 1S -0.00302 -0.00303 0.00418 -0.01421 -0.02178 29 11 C 1S 0.00263 -0.01637 -0.00449 -0.00962 -0.01933 30 1PX 0.00584 0.00423 0.00503 0.00161 0.03277 31 1PY -0.02023 0.02942 0.01763 0.00954 0.00219 32 1PZ -0.00066 0.00587 0.01071 0.00164 -0.00955 33 12 H 1S 0.00766 -0.02227 -0.00836 0.00487 0.05551 34 13 H 1S -0.02313 0.06868 0.02651 0.01706 -0.01938 35 14 C 1S 0.43325 -0.04452 -0.23937 -0.00617 0.01854 36 1PX -0.26327 -0.00620 0.62384 0.00932 -0.02935 37 1PY -0.00317 0.15467 -0.17270 -0.00431 0.00903 38 1PZ 0.61903 -0.16042 0.57953 0.00004 0.00039 39 15 H 1S -0.00588 0.01518 0.00844 -0.00312 0.00494 40 16 H 1S -0.01473 -0.01345 0.00279 0.00952 -0.00800 41 17 O 1S 0.01320 0.00150 0.00908 0.00407 0.00838 42 1PX -0.01446 0.01214 -0.03093 -0.01102 -0.01149 43 1PY -0.00568 0.00944 -0.01561 0.01464 -0.00624 44 1PZ 0.00987 0.00645 0.00586 -0.00030 -0.03084 45 18 O 1S -0.00239 0.00368 -0.00322 -0.00003 0.00276 46 1PX -0.00641 0.00509 -0.00417 -0.00053 -0.02004 47 1PY -0.00974 -0.00931 0.00007 -0.00508 -0.00962 48 1PZ -0.01381 -0.00975 -0.00511 -0.00388 -0.05720 49 19 S 1S -0.00401 -0.00227 -0.00401 -0.00093 0.01587 50 1PX 0.00036 0.01747 -0.00902 -0.00116 0.06050 51 1PY 0.02697 0.01056 0.01291 0.01254 0.02364 52 1PZ 0.03156 0.00849 0.01668 0.01314 0.12179 53 1D 0 -0.00275 -0.00499 0.00059 -0.00079 0.00666 54 1D+1 0.00483 -0.00155 0.00432 -0.00289 0.02525 55 1D-1 -0.00537 -0.00172 -0.00302 0.01002 0.01019 56 1D+2 0.00193 0.00942 -0.00428 -0.00462 0.00952 57 1D-2 0.00066 -0.00146 0.00157 -0.00216 0.00719 11 12 13 14 15 11 1PX 1.06004 12 1PY -0.02661 1.07336 13 1PZ 0.05031 0.03879 1.09464 14 5 C 1S 0.01249 0.01800 0.02822 1.12800 15 1PX -0.15342 -0.03502 -0.16989 0.03859 0.85592 16 1PY 0.04713 0.00822 0.08150 -0.05938 0.02060 17 1PZ -0.10416 -0.00944 -0.14691 -0.02311 -0.10045 18 6 C 1S -0.00352 0.01405 0.00210 0.29648 -0.27200 19 1PX -0.04979 -0.01832 -0.06474 0.26162 0.22201 20 1PY 0.00662 0.03190 -0.01958 0.02734 -0.05039 21 1PZ -0.04054 0.00958 -0.03760 -0.43086 0.62368 22 7 C 1S -0.10932 -0.42898 0.21881 0.00338 -0.00467 23 1PX 0.34569 -0.13649 0.43980 -0.01657 0.04435 24 1PY -0.13109 -0.44359 0.31994 -0.00149 -0.00367 25 1PZ 0.33724 0.30525 0.28799 -0.00724 0.05016 26 8 H 1S -0.00283 -0.00371 -0.00688 0.57204 0.16129 27 9 H 1S -0.00144 -0.05073 0.04203 -0.01712 0.00824 28 10 H 1S 0.00246 0.02214 -0.01157 0.04080 -0.01987 29 11 C 1S -0.00641 -0.01339 0.00687 0.01897 0.02368 30 1PX 0.00169 -0.00248 -0.04707 -0.01277 0.01538 31 1PY 0.02061 -0.00307 -0.00966 -0.02485 -0.04065 32 1PZ -0.03374 0.00079 -0.03465 -0.00206 0.05312 33 12 H 1S 0.06163 0.00974 -0.04187 0.00486 -0.00011 34 13 H 1S -0.02080 -0.00046 0.01097 -0.00763 -0.00691 35 14 C 1S 0.03250 0.00018 -0.01248 -0.01924 -0.00524 36 1PX -0.02426 0.00214 0.03858 0.01871 0.01971 37 1PY -0.00093 -0.00100 -0.01632 0.02633 -0.00875 38 1PZ 0.05013 0.00983 0.03824 -0.01033 0.03290 39 15 H 1S 0.00359 -0.00155 -0.00648 0.05654 0.04037 40 16 H 1S -0.01146 0.00173 0.00935 -0.02019 -0.01085 41 17 O 1S -0.03065 -0.00006 -0.03564 -0.00137 -0.06185 42 1PX -0.01426 -0.01302 -0.01000 0.06471 -0.19649 43 1PY 0.01877 0.01087 0.03680 -0.04085 0.13304 44 1PZ 0.03292 0.00997 0.04174 0.05664 -0.21525 45 18 O 1S 0.00485 -0.00086 -0.00646 0.00078 0.00404 46 1PX 0.06036 0.01226 0.06098 -0.00195 0.02259 47 1PY 0.01162 -0.00930 0.02117 0.00665 0.02008 48 1PZ 0.09710 0.02024 0.13787 0.01123 -0.03909 49 19 S 1S -0.05824 -0.02039 -0.07935 0.02113 -0.08524 50 1PX -0.08122 -0.02661 -0.16105 0.00464 -0.01100 51 1PY -0.05499 0.01583 -0.08026 -0.02250 -0.03278 52 1PZ -0.23903 -0.05693 -0.31088 -0.03016 0.07265 53 1D 0 -0.01913 -0.00992 -0.00915 0.00235 -0.00700 54 1D+1 -0.04783 -0.01553 -0.07048 -0.00196 -0.00955 55 1D-1 -0.00666 0.00922 -0.00955 -0.00326 0.04415 56 1D+2 -0.00302 -0.00717 -0.02343 -0.00252 0.00163 57 1D-2 -0.01652 -0.00128 -0.02899 0.00026 -0.02257 16 17 18 19 20 16 1PY 0.99626 17 1PZ 0.08171 0.89701 18 6 C 1S -0.00974 0.41038 1.10464 19 1PX -0.14758 0.64960 -0.01531 1.12407 20 1PY 0.12792 -0.02720 -0.06546 0.02238 1.06630 21 1PZ -0.08755 -0.16078 0.03470 0.07025 -0.03617 22 7 C 1S -0.00377 -0.00883 0.28346 -0.13191 0.42380 23 1PX -0.01270 0.01821 0.18199 0.30368 0.21541 24 1PY 0.00447 0.02015 -0.41754 0.19424 -0.45965 25 1PZ -0.03628 0.04601 -0.17280 0.32052 -0.23569 26 8 H 1S -0.65895 -0.41728 -0.02061 -0.01549 -0.00107 27 9 H 1S -0.01197 -0.00288 0.57364 -0.29147 -0.68484 28 10 H 1S -0.00599 0.06063 -0.01908 0.00395 -0.02089 29 11 C 1S 0.02527 0.00053 0.00293 0.00233 0.00010 30 1PX -0.02309 0.01828 -0.00379 0.01134 -0.00112 31 1PY -0.02744 -0.00536 -0.00549 -0.00582 -0.00278 32 1PZ -0.01185 0.03209 -0.00141 0.02631 -0.00071 33 12 H 1S 0.00750 -0.00284 -0.00190 -0.00606 -0.00188 34 13 H 1S -0.01155 0.00079 -0.00092 0.00447 -0.00025 35 14 C 1S -0.00333 0.01300 0.01939 0.00405 0.00369 36 1PX 0.02011 0.00130 -0.03458 -0.06703 0.00228 37 1PY 0.01607 -0.01045 0.00336 0.03135 -0.00145 38 1PZ -0.03534 0.02589 -0.01686 -0.12534 0.01051 39 15 H 1S 0.06024 -0.02049 -0.00690 -0.00271 -0.00345 40 16 H 1S -0.02120 0.00432 0.00448 0.00273 0.00259 41 17 O 1S 0.03363 -0.04865 -0.00108 0.06638 -0.00884 42 1PX 0.10838 -0.18835 0.00410 0.04138 -0.00811 43 1PY -0.04376 0.11008 0.00116 -0.01049 0.00174 44 1PZ 0.10350 -0.15417 -0.01606 0.02939 -0.00792 45 18 O 1S -0.00293 0.00438 0.00147 0.00176 0.00062 46 1PX -0.01156 0.02057 0.00369 -0.01758 0.00309 47 1PY -0.00983 0.01087 0.00035 -0.04770 0.00678 48 1PZ 0.01662 -0.03043 0.00109 -0.08177 0.00626 49 19 S 1S 0.03860 -0.07204 -0.00191 0.00183 -0.00104 50 1PX 0.00061 -0.00518 0.00227 0.05595 -0.00361 51 1PY 0.01486 -0.01048 -0.00177 0.08224 -0.01514 52 1PZ -0.02840 0.05659 -0.00586 0.14345 -0.01020 53 1D 0 0.00542 -0.00575 0.00237 -0.01491 0.00250 54 1D+1 0.00836 -0.00857 -0.00378 0.02729 -0.00315 55 1D-1 -0.02222 0.03332 0.00163 -0.00873 0.00159 56 1D+2 -0.00332 0.00303 0.00207 0.01683 -0.00231 57 1D-2 0.01332 -0.01616 0.00057 0.01225 -0.00192 21 22 23 24 25 21 1PZ 1.05873 22 7 C 1S 0.20347 1.11121 23 1PX 0.33533 -0.03662 0.96951 24 1PY -0.27230 -0.00330 0.00208 0.95411 25 1PZ 0.17608 0.06540 -0.09030 0.00476 0.96210 26 8 H 1S 0.02348 0.04498 0.03045 -0.05434 -0.02058 27 9 H 1S 0.26859 -0.01435 -0.01581 0.00502 -0.00163 28 10 H 1S -0.01341 0.57070 -0.54109 -0.00694 0.58649 29 11 C 1S 0.00081 0.02061 -0.00199 0.02486 -0.02469 30 1PX 0.00815 -0.02909 -0.06161 -0.03953 -0.02748 31 1PY -0.00479 -0.01466 0.02471 -0.01770 0.03869 32 1PZ 0.01995 -0.01714 -0.11518 -0.02999 -0.08362 33 12 H 1S -0.00541 -0.00621 0.00340 -0.00760 0.01234 34 13 H 1S 0.00488 0.00380 0.00052 0.00337 -0.00507 35 14 C 1S -0.03515 0.00405 0.00218 0.00089 -0.00086 36 1PX 0.01393 -0.00729 -0.01411 -0.00060 -0.00929 37 1PY 0.01612 0.00162 0.00459 0.00099 0.00365 38 1PZ -0.06973 0.00258 -0.01753 -0.00392 -0.02165 39 15 H 1S 0.01462 -0.00205 -0.00430 0.00214 -0.00139 40 16 H 1S -0.00590 -0.00130 0.00189 -0.00192 0.00240 41 17 O 1S 0.04817 -0.00370 0.00782 0.00050 0.01318 42 1PX 0.02905 -0.00247 0.06889 0.00673 0.06667 43 1PY -0.00872 0.00151 -0.05384 -0.00165 -0.04925 44 1PZ 0.03294 -0.02322 0.11078 -0.00083 0.11840 45 18 O 1S -0.00174 -0.00094 -0.00425 -0.00083 -0.00558 46 1PX -0.02355 -0.00521 -0.01672 -0.00481 -0.01439 47 1PY -0.03267 0.00938 -0.01004 0.00268 -0.01854 48 1PZ -0.07008 -0.01448 0.07341 -0.00130 0.07585 49 19 S 1S 0.00452 -0.00142 0.07382 0.00666 0.06505 50 1PX 0.03879 0.00239 -0.00405 -0.00073 -0.01085 51 1PY 0.05996 -0.01363 0.05076 0.00080 0.06673 52 1PZ 0.13218 0.01955 -0.09574 0.00258 -0.10422 53 1D 0 -0.01424 0.00556 -0.00082 0.00642 -0.00866 54 1D+1 0.02761 0.00278 -0.00364 0.00302 -0.00824 55 1D-1 -0.01157 -0.00091 -0.03299 -0.00336 -0.02872 56 1D+2 0.00854 0.00165 -0.01686 0.00059 -0.01733 57 1D-2 0.00906 -0.00278 0.01579 -0.00065 0.01769 26 27 28 29 30 26 8 H 1S 0.85487 27 9 H 1S -0.01192 0.82742 28 10 H 1S -0.01485 -0.01246 0.85343 29 11 C 1S -0.00759 0.00477 -0.00647 1.12079 30 1PX 0.00412 -0.00636 0.01323 0.02808 1.11311 31 1PY 0.01059 -0.00393 0.00607 0.05684 -0.04306 32 1PZ 0.00178 -0.00488 0.00710 -0.01155 -0.02742 33 12 H 1S -0.00334 0.00082 0.01047 0.55576 0.68895 34 13 H 1S 0.00977 -0.00055 -0.00354 0.55656 -0.29586 35 14 C 1S -0.00896 -0.00505 0.00453 -0.01892 -0.01719 36 1PX 0.01305 0.01086 -0.00834 -0.00499 -0.07311 37 1PY -0.00866 0.00038 0.00184 -0.01668 0.01170 38 1PZ 0.01276 0.00239 -0.00422 0.00166 -0.11997 39 15 H 1S 0.00190 0.01047 0.00059 0.00138 0.00626 40 16 H 1S 0.01791 -0.00384 -0.00052 0.00654 0.00674 41 17 O 1S -0.00320 0.00462 0.00413 0.00137 0.00571 42 1PX 0.00765 0.01147 0.00275 0.00292 0.01863 43 1PY -0.00723 -0.00715 -0.00136 -0.00029 0.00277 44 1PZ -0.00370 0.01701 0.00621 0.00358 -0.00488 45 18 O 1S 0.00194 -0.00087 0.00050 -0.00006 -0.00331 46 1PX 0.00190 -0.00388 -0.00301 -0.00178 -0.02355 47 1PY 0.00919 -0.00024 -0.00443 -0.00087 -0.00021 48 1PZ 0.00158 0.00069 -0.00211 -0.00125 -0.01750 49 19 S 1S 0.00611 0.00837 0.00701 0.00366 0.01702 50 1PX 0.00829 0.00132 0.00710 0.00313 0.01110 51 1PY -0.02600 -0.00081 0.00595 0.00146 0.00742 52 1PZ -0.00589 0.00291 0.01427 0.00427 0.04099 53 1D 0 -0.00216 0.00019 -0.00159 0.00049 0.00507 54 1D+1 -0.00468 0.00225 0.00126 0.00038 0.01074 55 1D-1 0.00618 -0.00364 -0.00025 -0.00117 -0.00099 56 1D+2 0.00022 -0.00083 0.00060 -0.00076 -0.00186 57 1D-2 -0.00748 0.00115 0.00208 0.00025 0.00229 31 32 33 34 35 31 1PY 1.06566 32 1PZ 0.02326 1.10119 33 12 H 1S 0.04931 -0.41875 0.83810 34 13 H 1S 0.68445 0.31137 0.00805 0.83868 35 14 C 1S 0.00601 0.00464 0.00063 0.00696 1.12359 36 1PX 0.01312 -0.08698 -0.00305 0.00267 0.05739 37 1PY -0.00936 0.05173 0.01121 0.00513 -0.00702 38 1PZ 0.03584 -0.20022 0.00323 -0.00230 -0.03328 39 15 H 1S -0.01050 -0.00377 0.03854 -0.00187 0.55482 40 16 H 1S 0.00071 -0.00150 -0.00154 0.00629 0.55697 41 17 O 1S -0.00377 0.01147 -0.00080 0.00007 0.00378 42 1PX -0.01119 0.03625 -0.00314 0.00036 0.00866 43 1PY -0.00042 0.00373 0.00098 -0.00025 -0.00070 44 1PZ -0.00462 -0.00051 -0.00380 -0.00019 0.00929 45 18 O 1S 0.00155 -0.00625 0.00090 0.00003 0.00045 46 1PX 0.01044 -0.04159 0.00241 -0.00082 -0.00052 47 1PY 0.00096 -0.00155 0.00037 -0.00015 -0.00223 48 1PZ 0.00552 -0.02689 -0.00169 -0.00059 -0.00149 49 19 S 1S -0.01197 0.03436 -0.00239 0.00132 0.00299 50 1PX -0.00627 0.01916 0.00194 0.00163 0.00446 51 1PY -0.00540 0.01607 -0.00109 0.00134 0.00344 52 1PZ -0.01595 0.06767 0.00047 0.00138 0.00235 53 1D 0 -0.00233 0.00900 -0.00068 0.00018 -0.00086 54 1D+1 -0.00350 0.01678 0.00017 0.00017 0.00081 55 1D-1 0.00209 -0.00447 0.00149 -0.00030 -0.00185 56 1D+2 0.00239 -0.00561 0.00147 -0.00009 0.00135 57 1D-2 -0.00137 0.00433 -0.00028 0.00015 0.00027 36 37 38 39 40 36 1PX 1.03872 37 1PY 0.02436 1.14752 38 1PZ -0.00215 0.01668 1.01777 39 15 H 1S 0.49437 0.62992 -0.11317 0.83967 40 16 H 1S 0.24019 -0.71812 -0.28310 0.00391 0.84181 41 17 O 1S 0.00381 -0.00444 0.02065 -0.00225 0.00077 42 1PX 0.02638 -0.01524 0.07826 -0.00341 0.00233 43 1PY -0.00055 0.00101 -0.00105 0.00037 -0.00021 44 1PZ 0.01653 -0.01218 0.05622 -0.00496 0.00166 45 18 O 1S -0.00034 -0.00012 0.00083 -0.00016 0.00027 46 1PX -0.00437 0.00237 -0.01052 0.00058 0.00041 47 1PY -0.00730 0.00538 -0.02227 0.00257 -0.00111 48 1PZ 0.00707 -0.00134 0.00618 0.00220 -0.00058 49 19 S 1S 0.01041 -0.00607 0.02910 -0.00081 0.00025 50 1PX 0.00195 -0.00408 0.01959 -0.00268 0.00138 51 1PY 0.01183 -0.00941 0.03620 -0.00445 0.00153 52 1PZ -0.01307 0.00263 -0.01288 -0.00374 0.00002 53 1D 0 0.00142 0.00033 -0.00067 0.00096 -0.00041 54 1D+1 -0.00043 -0.00036 0.00151 -0.00047 -0.00015 55 1D-1 -0.00556 0.00384 -0.01608 0.00138 -0.00053 56 1D+2 0.00148 -0.00143 0.00734 -0.00103 0.00069 57 1D-2 0.00242 -0.00134 0.00510 -0.00018 0.00005 41 42 43 44 45 41 17 O 1S 1.88899 42 1PX 0.10073 1.56514 43 1PY -0.17362 0.17896 1.57749 44 1PZ -0.09096 -0.01238 -0.03353 1.59253 45 18 O 1S 0.04104 0.05433 0.09273 -0.00495 1.87575 46 1PX 0.05456 0.11440 0.11887 -0.10136 -0.24974 47 1PY 0.09878 -0.22672 0.07458 0.13114 0.03287 48 1PZ -0.01581 -0.12173 -0.00807 -0.22000 0.07554 49 19 S 1S 0.04464 -0.16765 0.10096 0.05735 0.06778 50 1PX 0.15193 0.22918 0.39351 0.14652 -0.34654 51 1PY -0.29184 0.50837 -0.38182 -0.29916 0.00763 52 1PZ -0.06381 0.14501 -0.21133 0.50492 0.10612 53 1D 0 -0.04645 -0.00565 -0.13055 -0.15452 -0.04699 54 1D+1 -0.03746 -0.03335 -0.18587 0.12511 -0.05770 55 1D-1 0.04910 -0.08790 0.12642 -0.10705 0.01614 56 1D+2 -0.00698 0.26796 0.14045 -0.04431 0.07978 57 1D-2 -0.09145 0.03274 -0.30075 -0.13723 -0.04490 46 47 48 49 50 46 1PX 1.44264 47 1PY 0.08890 1.66682 48 1PZ 0.05136 -0.00528 1.64347 49 19 S 1S 0.17777 -0.10131 -0.02914 1.87620 50 1PX -0.59325 0.09145 0.36981 0.12418 0.78377 51 1PY -0.05782 0.53970 -0.00326 0.22285 0.05924 52 1PZ 0.38395 -0.05713 0.47061 -0.08103 -0.00710 53 1D 0 -0.09449 -0.07409 0.17440 0.07077 0.05971 54 1D+1 -0.23801 -0.02232 -0.18046 0.06503 0.05621 55 1D-1 0.07329 0.11395 0.04173 -0.04747 -0.00990 56 1D+2 0.21447 -0.09462 -0.15761 -0.07078 -0.10688 57 1D-2 -0.16096 -0.33903 0.06833 0.12449 0.00041 51 52 53 54 55 51 1PY 0.86209 52 1PZ -0.01605 0.82469 53 1D 0 0.09003 -0.00732 0.05996 54 1D+1 0.06487 -0.03878 0.01318 0.09235 55 1D-1 -0.03893 -0.02835 -0.01187 -0.03889 0.03756 56 1D+2 0.00615 0.03289 -0.03909 -0.04247 0.00364 57 1D-2 0.07626 -0.01279 0.07770 0.05701 -0.05208 56 57 56 1D+2 0.10784 57 1D-2 -0.03334 0.16569 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08530 2 1PX 0.00000 0.93229 3 1PY 0.00000 0.00000 0.94339 4 1PZ 0.00000 0.00000 0.00000 0.93959 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96568 7 1PY 0.00000 0.96929 8 1PZ 0.00000 0.00000 0.97305 9 3 H 1S 0.00000 0.00000 0.00000 0.82860 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.12156 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.06004 12 1PY 0.00000 1.07336 13 1PZ 0.00000 0.00000 1.09464 14 5 C 1S 0.00000 0.00000 0.00000 1.12800 15 1PX 0.00000 0.00000 0.00000 0.00000 0.85592 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 0.99626 17 1PZ 0.00000 0.89701 18 6 C 1S 0.00000 0.00000 1.10464 19 1PX 0.00000 0.00000 0.00000 1.12407 20 1PY 0.00000 0.00000 0.00000 0.00000 1.06630 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05873 22 7 C 1S 0.00000 1.11121 23 1PX 0.00000 0.00000 0.96951 24 1PY 0.00000 0.00000 0.00000 0.95411 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.96210 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85487 27 9 H 1S 0.00000 0.82742 28 10 H 1S 0.00000 0.00000 0.85343 29 11 C 1S 0.00000 0.00000 0.00000 1.12079 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11311 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.06566 32 1PZ 0.00000 1.10119 33 12 H 1S 0.00000 0.00000 0.83810 34 13 H 1S 0.00000 0.00000 0.00000 0.83868 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12359 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.03872 37 1PY 0.00000 1.14752 38 1PZ 0.00000 0.00000 1.01777 39 15 H 1S 0.00000 0.00000 0.00000 0.83967 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84181 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88899 42 1PX 0.00000 1.56514 43 1PY 0.00000 0.00000 1.57749 44 1PZ 0.00000 0.00000 0.00000 1.59253 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87575 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.44264 47 1PY 0.00000 1.66682 48 1PZ 0.00000 0.00000 1.64347 49 19 S 1S 0.00000 0.00000 0.00000 1.87620 50 1PX 0.00000 0.00000 0.00000 0.00000 0.78377 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.86209 52 1PZ 0.00000 0.82469 53 1D 0 0.00000 0.00000 0.05996 54 1D+1 0.00000 0.00000 0.00000 0.09235 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03756 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.10784 57 1D-2 0.00000 0.16569 Gross orbital populations: 1 1 1 C 1S 1.08530 2 1PX 0.93229 3 1PY 0.94339 4 1PZ 0.93959 5 2 C 1S 1.10002 6 1PX 0.96568 7 1PY 0.96929 8 1PZ 0.97305 9 3 H 1S 0.82860 10 4 C 1S 1.12156 11 1PX 1.06004 12 1PY 1.07336 13 1PZ 1.09464 14 5 C 1S 1.12800 15 1PX 0.85592 16 1PY 0.99626 17 1PZ 0.89701 18 6 C 1S 1.10464 19 1PX 1.12407 20 1PY 1.06630 21 1PZ 1.05873 22 7 C 1S 1.11121 23 1PX 0.96951 24 1PY 0.95411 25 1PZ 0.96210 26 8 H 1S 0.85487 27 9 H 1S 0.82742 28 10 H 1S 0.85343 29 11 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06566 32 1PZ 1.10119 33 12 H 1S 0.83810 34 13 H 1S 0.83868 35 14 C 1S 1.12359 36 1PX 1.03872 37 1PY 1.14752 38 1PZ 1.01777 39 15 H 1S 0.83967 40 16 H 1S 0.84181 41 17 O 1S 1.88899 42 1PX 1.56514 43 1PY 1.57749 44 1PZ 1.59253 45 18 O 1S 1.87575 46 1PX 1.44264 47 1PY 1.66682 48 1PZ 1.64347 49 19 S 1S 1.87620 50 1PX 0.78377 51 1PY 0.86209 52 1PZ 0.82469 53 1D 0 0.05996 54 1D+1 0.09235 55 1D-1 0.03756 56 1D+2 0.10784 57 1D-2 0.16569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.900570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008037 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.828600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349610 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877187 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353745 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 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 C 3.996936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327613 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 0.841806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628681 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.810147 Mulliken charges: 1 1 C 0.099430 2 C -0.008037 3 H 0.171400 4 C -0.349610 5 C 0.122813 6 C -0.353745 7 C 0.003064 8 H 0.145133 9 H 0.172578 10 H 0.146567 11 C -0.400753 12 H 0.161899 13 H 0.161323 14 C -0.327613 15 H 0.160331 16 H 0.158194 17 O -0.624146 18 O -0.628681 19 S 1.189853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099430 2 C -0.008037 4 C -0.178211 5 C 0.267946 6 C -0.181167 7 C 0.149632 11 C -0.077532 14 C -0.009088 17 O -0.624146 18 O -0.628681 19 S 1.189853 APT charges: 1 1 C 0.219101 2 C -0.023468 3 H 0.185957 4 C -0.612201 5 C 0.338957 6 C -0.744401 7 C 0.309334 8 H 0.145210 9 H 0.217036 10 H 0.163265 11 C -0.519264 12 H 0.170386 13 H 0.218234 14 C -0.397981 15 H 0.166717 16 H 0.215838 17 O -0.566477 18 O -0.762042 19 S 1.275770 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219101 2 C -0.023468 4 C -0.426244 5 C 0.484166 6 C -0.527364 7 C 0.472600 11 C -0.130643 14 C -0.015426 17 O -0.566477 18 O -0.762042 19 S 1.275770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3403 Z= 0.0827 Tot= 2.4971 N-N= 3.477618227224D+02 E-N=-6.237511807090D+02 KE=-3.449013714842D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928021 2 O -1.109369 -1.039642 3 O -1.070094 -0.910586 4 O -1.018432 -1.022803 5 O -0.994991 -1.003384 6 O -0.902402 -0.909159 7 O -0.850854 -0.862409 8 O -0.774919 -0.775795 9 O -0.749834 -0.639436 10 O -0.719564 -0.713601 11 O -0.636355 -0.628318 12 O -0.612125 -0.580060 13 O -0.603502 -0.608322 14 O -0.586162 -0.493927 15 O -0.547636 -0.401841 16 O -0.543865 -0.468380 17 O -0.528229 -0.520675 18 O -0.521182 -0.435115 19 O -0.514936 -0.520543 20 O -0.494121 -0.478171 21 O -0.473592 -0.384976 22 O -0.457190 -0.441303 23 O -0.444285 -0.383658 24 O -0.437598 -0.394272 25 O -0.426623 -0.333411 26 O -0.405894 -0.387256 27 O -0.375553 -0.363661 28 O -0.350531 -0.278912 29 O -0.314147 -0.337431 30 V -0.032861 -0.297197 31 V -0.015020 -0.161473 32 V 0.014977 -0.156349 33 V 0.024357 -0.268705 34 V 0.047545 -0.207667 35 V 0.079107 -0.202491 36 V 0.097069 -0.079961 37 V 0.130782 -0.220406 38 V 0.134651 -0.223527 39 V 0.148244 -0.239211 40 V 0.163236 -0.183423 41 V 0.169336 -0.213324 42 V 0.184621 -0.243095 43 V 0.193210 -0.210270 44 V 0.202722 -0.185519 45 V 0.207498 -0.241326 46 V 0.209043 -0.240921 47 V 0.211132 -0.227794 48 V 0.215967 -0.239392 49 V 0.219399 -0.240669 50 V 0.221912 -0.234897 51 V 0.226228 -0.247094 52 V 0.233678 -0.249044 53 V 0.269977 -0.070478 54 V 0.280106 -0.125985 55 V 0.285792 -0.105894 56 V 0.291401 -0.109242 57 V 0.322465 -0.042690 Total kinetic energy from orbitals=-3.449013714842D+01 Exact polarizability: 120.751 -11.408 119.322 -18.431 3.484 76.838 Approx polarizability: 95.260 -15.570 98.082 -20.920 3.371 65.966 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 --- -453.4221 -1.8734 -1.2955 -0.3188 0.2301 0.3374 Low frequencies --- 0.8262 57.3891 91.8841 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2370145 41.3887273 34.4117900 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 -- -453.4221 57.3891 91.8841 Red. masses -- 9.1967 3.7856 7.4140 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5146 0.1065 6.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 2 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 3 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 4 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 5 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 6 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 7 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 8 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 9 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 10 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 11 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 12 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 13 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 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 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 18 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 19 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 4 5 6 A A A Frequencies -- 145.7802 175.7982 223.0252 Red. masses -- 6.3133 10.7353 5.6739 Frc consts -- 0.0790 0.1955 0.1663 IR Inten -- 4.2277 6.3211 16.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 2 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 3 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 4 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 5 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 6 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 7 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 8 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 9 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 10 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 13 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 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 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 18 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 19 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 7 8 9 A A A Frequencies -- 261.7492 307.3436 329.2963 Red. masses -- 4.4656 12.7290 2.6946 Frc consts -- 0.1803 0.7084 0.1722 IR Inten -- 0.1908 57.4302 7.5067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 2 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 3 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 4 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 5 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 6 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 7 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 8 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 9 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 10 1 0.37 -0.01 0.33 0.17 0.05 0.19 -0.07 0.02 -0.10 11 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 12 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 13 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.18 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 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 18 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 19 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 10 11 12 A A A Frequencies -- 340.1347 402.0454 429.1189 Red. masses -- 11.7668 2.5724 3.0364 Frc consts -- 0.8021 0.2450 0.3294 IR Inten -- 82.0215 0.1829 7.8648 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 2 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 3 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 4 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 5 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 8 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 9 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 10 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 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 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 454.9074 492.4367 550.1904 Red. masses -- 2.7983 3.6328 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3039 3.6314 2.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 2 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 3 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 4 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 7 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 8 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 9 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 10 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 12 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 13 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 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 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 16 17 18 A A A Frequencies -- 599.2475 604.6234 721.5802 Red. masses -- 1.1494 1.4051 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5036 4.0156 4.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 0.18 -0.03 0.26 2 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 -0.16 0.05 -0.26 3 1 0.12 0.00 0.14 0.08 -0.06 0.08 -0.23 -0.03 -0.33 4 6 0.04 0.00 0.06 0.02 -0.06 0.00 -0.03 -0.05 -0.06 5 6 -0.04 0.02 -0.03 0.01 0.03 0.06 0.05 -0.05 0.01 6 6 0.03 0.00 0.02 -0.05 -0.03 0.03 -0.03 0.04 -0.05 7 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 0.07 8 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 0.25 -0.17 0.26 9 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 -0.06 0.04 -0.08 10 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 0.04 0.00 0.10 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.03 12 1 0.31 -0.08 0.51 0.22 -0.04 0.30 0.04 0.01 0.02 13 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 -0.21 0.10 -0.39 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 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 783.7408 824.2766 840.9441 Red. masses -- 1.3365 5.2222 3.0408 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6935 0.1224 1.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 2 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 3 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 4 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 5 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 7 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 8 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 9 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 10 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 13 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 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 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 18 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 863.5766 920.2116 945.9355 Red. masses -- 2.6212 1.4091 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6652 4.4306 7.6729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 2 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 3 1 0.05 -0.01 0.18 0.47 -0.01 0.55 -0.16 0.01 -0.05 4 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 5 6 0.01 -0.04 -0.01 0.03 0.00 0.02 -0.01 0.14 0.02 6 6 0.09 0.02 0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 7 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 8 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 9 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 10 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 11 6 0.00 0.03 0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 13 1 0.05 0.06 -0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 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 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 18 8 -0.14 0.03 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 19 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 950.0951 981.7922 988.0794 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4860 13.3588 44.1694 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 2 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 3 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 4 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 5 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 7 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 8 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 9 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 10 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 13 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 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 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1026.0074 1039.1544 1137.3055 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1300 115.9606 13.2748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 2 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 3 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 4 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 8 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 9 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 10 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 12 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 13 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7225 1160.5868 1182.5681 Red. masses -- 1.4845 11.2018 1.0783 Frc consts -- 1.1502 8.8898 0.8885 IR Inten -- 40.8220 201.0402 2.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.05 0.02 -0.01 -0.01 -0.04 0.03 0.03 2 6 0.02 0.10 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.00 3 1 -0.15 -0.18 0.12 0.08 0.17 -0.26 -0.15 -0.10 0.13 4 6 0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 0.02 -0.01 5 6 0.01 -0.07 -0.05 0.09 0.00 0.05 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 -0.02 0.01 7 6 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 8 1 0.30 0.16 -0.28 -0.33 -0.07 0.00 -0.15 -0.14 0.11 9 1 -0.33 0.28 0.39 0.23 -0.21 -0.28 0.31 -0.32 -0.43 10 1 -0.01 0.49 0.00 -0.01 -0.23 -0.01 -0.05 0.70 -0.01 11 6 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 12 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 13 1 -0.16 -0.13 0.07 0.05 0.06 -0.05 -0.05 -0.03 0.02 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 8 0.00 -0.01 -0.01 0.11 -0.21 -0.08 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 0.53 -0.05 -0.16 0.00 0.00 0.00 19 16 -0.02 0.01 0.01 -0.33 0.14 0.11 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5162 1305.5597 1328.9156 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3002 15.3241 17.5517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 2 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 3 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 4 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 7 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -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 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 10 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 13 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 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 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2642 1371.2654 1435.2507 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1097 IR Inten -- 5.1407 31.9770 6.5410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 2 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 3 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 4 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 6 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 8 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 9 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 10 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 13 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0048 1604.9640 1763.8555 Red. masses -- 10.2224 8.7251 9.9427 Frc consts -- 13.5515 13.2420 18.2255 IR Inten -- 258.5722 48.7881 7.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 2 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.26 -0.10 -0.16 3 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 4 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 5 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 6 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 7 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 8 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 9 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 10 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 11 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 13 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 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 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2109 2723.4213 2729.5741 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0623 4.7830 4.8046 IR Inten -- 6.9933 37.1032 41.5757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 4 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 9 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 11 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 13 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1343 2739.2876 2750.1000 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5815 34.8701 135.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 4 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 8 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 9 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 10 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 13 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 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 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2545 2780.3014 2790.1363 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4847 217.5306 151.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 4 6 0.00 0.01 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 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 9 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 10 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 11 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 12 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 13 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.616341915.566022101.14782 X 0.99861 0.02359 -0.04717 Y -0.02257 0.99950 0.02197 Z 0.04766 -0.02088 0.99865 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): 1.55901 0.94215 0.85893 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.7 (Joules/Mol) 82.43277 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.20 209.74 252.93 320.88 (Kelvin) 376.60 442.20 473.78 489.38 578.45 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.98 1360.99 1366.97 1412.58 1421.62 1476.19 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.00 2158.17 2309.18 2537.79 2544.06 3918.39 3927.24 3936.68 3941.22 3956.78 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 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 98.719 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 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 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 0.103205D-43 -43.986300 -101.282198 Total V=0 0.273697D+17 16.437270 37.848214 Vib (Bot) 0.156020D-57 -57.806820 -133.105121 Vib (Bot) 1 0.359936D+01 0.556225 1.280756 Vib (Bot) 2 0.223692D+01 0.349649 0.805098 Vib (Bot) 3 0.139259D+01 0.143825 0.331168 Vib (Bot) 4 0.114415D+01 0.058481 0.134658 Vib (Bot) 5 0.885781D+00 -0.052674 -0.121286 Vib (Bot) 6 0.741413D+00 -0.129940 -0.299198 Vib (Bot) 7 0.616195D+00 -0.210282 -0.484192 Vib (Bot) 8 0.567656D+00 -0.245915 -0.566239 Vib (Bot) 9 0.545870D+00 -0.262911 -0.605375 Vib (Bot) 10 0.442659D+00 -0.353930 -0.814955 Vib (Bot) 11 0.406317D+00 -0.391135 -0.900621 Vib (Bot) 12 0.375467D+00 -0.425429 -0.979586 Vib (Bot) 13 0.335988D+00 -0.473676 -1.090678 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254631 Vib (Bot) 15 0.249372D+00 -0.603153 -1.388811 Vib (Bot) 16 0.245788D+00 -0.609439 -1.403285 Vib (V=0) 0.413762D+03 2.616751 6.025291 Vib (V=0) 1 0.413392D+01 0.616362 1.419227 Vib (V=0) 2 0.279211D+01 0.445933 1.026799 Vib (V=0) 3 0.197963D+01 0.296585 0.682912 Vib (V=0) 4 0.174863D+01 0.242697 0.558831 Vib (V=0) 5 0.151716D+01 0.181030 0.416838 Vib (V=0) 6 0.139426D+01 0.144342 0.332361 Vib (V=0) 7 0.129353D+01 0.111778 0.257378 Vib (V=0) 8 0.125646D+01 0.099149 0.228299 Vib (V=0) 9 0.124025D+01 0.093510 0.215315 Vib (V=0) 10 0.116779D+01 0.067366 0.155115 Vib (V=0) 11 0.114428D+01 0.058531 0.134774 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 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 0.772691D+06 5.888006 13.557634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008445 0.000001057 -0.000009819 2 6 -0.000011205 -0.000003682 0.000010406 3 1 0.000003507 0.000005140 0.000007018 4 6 -0.000012243 0.000025272 -0.000001399 5 6 0.000015984 -0.000002913 0.000000867 6 6 0.000003754 0.000006492 0.000001170 7 6 -0.000002820 -0.000034170 0.000018279 8 1 -0.000003485 0.000006187 -0.000001564 9 1 -0.000003631 -0.000000483 -0.000002060 10 1 -0.000001283 -0.000001291 -0.000000018 11 6 -0.000001139 -0.000001082 -0.000000613 12 1 0.000000228 0.000000101 -0.000000227 13 1 -0.000000123 0.000000343 -0.000000040 14 6 -0.000000577 0.000000746 -0.000002840 15 1 0.000000018 -0.000000051 -0.000000264 16 1 0.000000050 -0.000000021 -0.000000110 17 8 -0.000003254 -0.000016198 0.000003383 18 8 0.000005003 0.000000533 0.000015227 19 16 0.000002772 0.000014022 -0.000037396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037396 RMS 0.000009694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033342 RMS 0.000009083 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 --- -0.06419 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 --- 0.06071 0.07776 0.07986 0.08517 0.08589 Eigenvalues --- 0.09252 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18471 0.22910 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28708 0.36839 0.37731 0.39065 0.45016 Eigenvalues --- 0.49935 0.53992 0.61816 0.75673 0.76880 Eigenvalues --- 0.83749 Eigenvectors required to have negative eigenvalues: R10 R18 D23 D6 D24 1 -0.77743 0.21972 -0.18903 0.18257 -0.16067 R11 R7 D27 R8 D13 1 -0.15875 0.15187 0.14974 0.14616 -0.14249 Angle between quadratic step and forces= 59.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019582 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R2 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R3 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R6 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R7 2.62293 0.00003 0.00000 0.00007 0.00007 2.62300 R8 2.62392 0.00001 0.00000 0.00002 0.00002 2.62393 R9 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R10 3.67322 0.00001 0.00000 -0.00017 -0.00017 3.67305 R11 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R12 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78067 0.00000 0.00000 0.00006 0.00006 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01072 A2 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A3 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A4 2.01234 0.00000 0.00000 0.00004 0.00004 2.01237 A5 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A6 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A7 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A8 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A9 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A10 2.08771 -0.00001 0.00000 -0.00001 -0.00001 2.08770 A11 2.04569 0.00001 0.00000 0.00000 0.00000 2.04569 A12 1.58663 -0.00001 0.00000 0.00010 0.00010 1.58672 A13 2.11555 -0.00001 0.00000 0.00002 0.00002 2.11557 A14 1.70027 0.00002 0.00000 -0.00002 -0.00002 1.70025 A15 1.66703 -0.00001 0.00000 -0.00013 -0.00013 1.66690 A16 2.06051 0.00002 0.00000 0.00001 0.00001 2.06052 A17 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A18 2.09725 -0.00001 0.00000 0.00000 0.00000 2.09725 A19 2.09101 -0.00001 0.00000 0.00000 0.00000 2.09101 A20 2.10143 0.00000 0.00000 -0.00002 -0.00002 2.10142 A21 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08078 0.00001 0.00000 -0.00001 -0.00001 2.08077 A29 2.24490 0.00001 0.00000 -0.00004 -0.00004 2.24486 D1 0.07311 0.00001 0.00000 -0.00003 -0.00003 0.07309 D2 -3.05048 0.00001 0.00000 -0.00013 -0.00013 -3.05061 D3 -3.07358 0.00000 0.00000 0.00002 0.00002 -3.07357 D4 0.08601 0.00000 0.00000 -0.00009 -0.00009 0.08592 D5 -3.09131 -0.00001 0.00000 -0.00009 -0.00009 -3.09140 D6 0.41275 -0.00001 0.00000 0.00000 0.00000 0.41275 D7 0.05529 0.00000 0.00000 -0.00013 -0.00013 0.05515 D8 -2.72384 0.00000 0.00000 -0.00004 -0.00004 -2.72388 D9 -0.00050 0.00000 0.00000 -0.00002 -0.00002 -0.00051 D10 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D11 3.13568 0.00000 0.00000 0.00003 0.00003 3.13571 D12 0.00737 0.00000 0.00000 0.00003 0.00003 0.00740 D13 -0.53473 0.00000 0.00000 0.00004 0.00004 -0.53469 D14 2.88151 0.00000 0.00000 -0.00002 -0.00002 2.88149 D15 1.19426 0.00002 0.00000 0.00007 0.00007 1.19433 D16 2.58952 0.00000 0.00000 0.00014 0.00014 2.58967 D17 -0.27742 0.00000 0.00000 0.00008 0.00008 -0.27734 D18 -1.96467 0.00002 0.00000 0.00017 0.00017 -1.96450 D19 0.01135 0.00000 0.00000 0.00006 0.00006 0.01140 D20 -3.13335 0.00000 0.00000 0.00004 0.00004 -3.13331 D21 -3.11133 0.00000 0.00000 -0.00005 -0.00005 -3.11138 D22 0.02716 0.00000 0.00000 -0.00007 -0.00007 0.02709 D23 -0.46925 0.00000 0.00000 0.00001 0.00001 -0.46924 D24 2.80834 0.00000 0.00000 0.00005 0.00005 2.80839 D25 3.04716 0.00000 0.00000 0.00010 0.00010 3.04726 D26 0.04156 0.00000 0.00000 0.00014 0.00014 0.04170 D27 0.51193 0.00000 0.00000 -0.00003 -0.00003 0.51189 D28 -2.78764 0.00000 0.00000 -0.00013 -0.00013 -2.78777 D29 -2.91556 0.00000 0.00000 0.00003 0.00003 -2.91553 D30 0.06805 0.00000 0.00000 -0.00006 -0.00006 0.06798 D31 -1.15138 0.00000 0.00000 -0.00013 -0.00013 -1.15151 D32 1.83223 0.00000 0.00000 -0.00023 -0.00023 1.83201 D33 -1.19740 0.00003 0.00000 0.00057 0.00057 -1.19683 D34 0.89756 0.00002 0.00000 0.00057 0.00057 0.89814 D35 3.03592 0.00002 0.00000 0.00056 0.00056 3.03648 D36 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D37 3.00299 0.00000 0.00000 -0.00004 -0.00004 3.00296 D38 -2.98929 0.00000 0.00000 0.00010 0.00010 -2.98920 D39 0.01776 0.00000 0.00000 0.00006 0.00006 0.01782 D40 -1.85591 0.00003 0.00000 0.00004 0.00004 -1.85587 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.472599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4778 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(4,7) 1.388 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,17) 1.9438 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4121 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R13 R(7,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -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(17,19) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.2068 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.3314 -DE/DX = 0.0 ! ! A3 A(4,1,11) 121.4612 -DE/DX = 0.0 ! ! A4 A(1,2,5) 115.2985 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.041 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.6524 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.4877 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.2287 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.9032 -DE/DX = 0.0 ! ! A10 A(2,5,6) 119.6168 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2092 -DE/DX = 0.0 ! ! A12 A(2,5,17) 90.907 -DE/DX = 0.0 ! ! A13 A(6,5,8) 121.2119 -DE/DX = 0.0 ! ! A14 A(6,5,17) 97.4183 -DE/DX = 0.0 ! ! A15 A(8,5,17) 95.5138 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.0587 -DE/DX = 0.0 ! ! A17 A(5,6,9) 121.1523 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.1638 -DE/DX = 0.0 ! ! A19 A(4,7,6) 119.8058 -DE/DX = 0.0 ! ! A20 A(4,7,10) 120.4033 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.3357 -DE/DX = 0.0 ! ! A22 A(1,11,12) 123.6745 -DE/DX = 0.0 ! ! A23 A(1,11,13) 123.4103 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9114 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.4456 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(5,17,19) 119.2197 -DE/DX = 0.0 ! ! A29 A(17,19,18) 128.6233 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 4.1892 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.7796 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -176.1033 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 4.9279 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -177.1189 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 23.6489 -DE/DX = 0.0 ! ! D7 D(11,1,4,3) 3.1677 -DE/DX = 0.0 ! ! D8 D(11,1,4,7) -156.0646 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -0.0284 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -179.2674 -DE/DX = 0.0 ! ! D11 D(4,1,11,12) 179.6613 -DE/DX = 0.0 ! ! D12 D(4,1,11,13) 0.4223 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -30.6379 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 165.0984 -DE/DX = 0.0 ! ! D15 D(1,2,5,17) 68.4259 -DE/DX = 0.0 ! ! D16 D(14,2,5,6) 148.3687 -DE/DX = 0.0 ! ! D17 D(14,2,5,8) -15.8949 -DE/DX = 0.0 ! ! D18 D(14,2,5,17) -112.5675 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) 0.6501 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) -179.5275 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) -178.2661 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) 1.5563 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -26.886 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 160.9061 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) 174.5892 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 2.3813 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) 29.3313 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) -159.7203 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) -167.0495 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) 3.8989 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -65.9692 -DE/DX = 0.0 ! ! D32 D(17,5,6,9) 104.9793 -DE/DX = 0.0 ! ! D33 D(2,5,17,19) -68.6059 -DE/DX = 0.0 ! ! D34 D(6,5,17,19) 51.4267 -DE/DX = 0.0 ! ! D35 D(8,5,17,19) 173.9455 -DE/DX = 0.0 ! ! D36 D(5,6,7,4) -0.2326 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 172.0588 -DE/DX = 0.0 ! ! D38 D(9,6,7,4) -171.2739 -DE/DX = 0.0 ! ! D39 D(9,6,7,10) 1.0175 -DE/DX = 0.0 ! ! D40 D(5,17,19,18) -106.3357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.0455719621,0.9150006978,0.3667510509|C,1.55 62946754,-0.3601093472,-0.2053588487|H,-0.6191459004,1.727165969,1.543 2010808|C,-0.1992723408,0.7974200475,1.1544750208|C,0.6889485425,-1.54 93294941,0.0164695852|C,-0.0953369734,-1.6229418829,1.1599097698|C,-0. 5476005952,-0.4147179677,1.7340605581|H,0.8925702938,-2.4352697665,-0. 5877819085|H,-0.4760030895,-2.5737238732,1.5194630602|H,-1.2696739307, -0.4486796024,2.5525016288|C,1.6579970112,2.0963635295,0.1974654286|H, 2.570141027,2.2223327763,-0.3655760425|H,1.2949086155,3.020124633,0.62 13614653|C,2.7188853952,-0.4753660339,-0.8613649626|H,3.3966598604,0.3 50991046,-1.0247447453|H,3.0772249951,-1.4053502087,-1.2795972601|O,-0 .6664985225,-0.8207803578,-1.1710844308|O,-2.7723751369,0.4696201584,- 0.3134032|S,-1.4164808889,0.3755386769,-0.7568772503||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0064406|RMSD=5.499e-010|RMSF=9.694e-006|ZeroPo int=0.131365|Thermal=0.1415896|Dipole=0.9719899,0.1413631,0.0212626|Di poleDeriv=0.4635146,0.162714,-0.004398,-0.0976422,0.0310602,0.0396393, -0.1644112,-0.2784431,0.1627271,-0.0967697,0.0059016,0.019348,0.074278 ,0.1108999,-0.0276074,0.1823489,-0.0233747,-0.084535,0.1322947,-0.1052 784,-0.0208417,-0.0387064,0.2435454,0.107509,0.0306848,0.0422584,0.182 0309,-0.5855267,-0.0040645,-0.088257,0.2024621,-0.6577075,-0.0202732,- 0.4593805,0.4776329,-0.5933692,0.5675368,-0.0619132,0.1572435,0.288841 8,-0.1115201,-0.2769527,-0.2176336,0.2814761,0.5608535,-0.7549553,0.36 86398,0.1906971,0.1737509,-0.8300496,0.0124482,0.2187664,-0.372675,-0. 6481971,-0.0226198,-0.1771853,0.0089365,-0.4954646,0.9181416,0.0258289 ,0.0353019,-0.0313069,0.032481,0.0758284,-0.0162242,-0.0023117,-0.0639 534,0.2328355,0.0774078,-0.0168838,0.1339193,0.1269652,0.1723559,0.045 3585,-0.0103381,0.0502624,0.3090893,-0.1320466,0.0312929,-0.0911127,0. 1696641,0.1723698,0.013503,-0.1232338,0.0013969,0.0646404,-0.0007361,- 0.0602195,-0.0624458,0.252786,-0.5127467,-0.1288079,-0.0367857,-0.0761 103,-0.5992296,-0.0166872,0.0121728,0.0961567,-0.4458143,0.2224197,0.1 665036,0.019085,0.0267517,0.1215809,-0.0267811,-0.0186703,-0.0978962,0 .1671583,0.133367,-0.0830896,0.0088073,0.0213733,0.3376563,0.0384905,0 .0332826,0.0761908,0.1836794,-0.4636164,0.081117,0.0442716,-0.0398532, -0.3594652,0.0104015,-0.0172172,-0.0259882,-0.3708618,0.2599314,-0.009 4771,-0.0326016,0.1364381,0.0686274,-0.0850939,0.0111656,-0.0217546,0. 1715929,0.1951886,-0.0609537,-0.0217105,-0.1491321,0.2530038,0.0857071 ,-0.0484101,0.0508165,0.1993211,-0.6237732,-0.012239,-0.0655874,-0.184 3836,-0.3594742,-0.2126203,0.071843,-0.3585675,-0.7161821,-1.3936144,0 .3297083,-0.3455537,-0.1183725,-0.5602919,-0.0148811,0.4159899,-0.2005 312,-0.3322209,2.0587739,-0.5142044,0.3033296,0.2880603,0.786583,0.416 2492,-0.0400272,0.405671,0.9819541|Polar=120.3907512,-10.966198,118.98 3196,-19.3103379,4.3215896,77.5373132|HyperPolar=-263.2342598,112.6847 843,28.8360035,-37.2552108,-361.7749289,29.1266588,171.813953,-160.612 0203,-52.7050878,-203.5128834|PG=C01 [X(C8H8O2S1)]|NImag=1||0.51595952 ,0.17992467,0.81555359,-0.19938112,0.00878599,0.28284026,-0.07875028,0 .04354463,0.01840079,0.72867798,0.05974593,-0.18584958,-0.06019125,0.0 0864321,0.53509582,0.02056344,-0.04856840,-0.09255239,-0.31492906,0.08 096810,0.34961061,-0.01813885,0.01826018,0.01758663,-0.00191947,-0.001 29197,0.00154484,0.07547817,0.00840721,0.00068757,-0.00544277,-0.00036 744,0.00027882,0.00043160,-0.07148756,0.21226700,0.01581019,-0.0122392 1,-0.00699578,0.00150633,-0.00063972,-0.00015648,-0.04245893,0.0644015 1,0.06513541,-0.18947556,-0.00205504,0.08239345,-0.01577913,0.01470772 ,0.01820651,-0.06160190,0.06067119,0.02617054,0.39097686,-0.00267046,- 0.05461872,-0.00535966,0.01999962,-0.00322976,-0.01789099,0.05917183,- 0.16732769,-0.05814347,0.05172702,0.67315717,0.09660482,0.00512583,-0. 10406557,0.02237295,-0.00995861,-0.00496062,0.02605317,-0.05549988,-0. 05676159,-0.22749922,-0.06394656,0.26383093,0.01072984,-0.00239828,-0. 00385908,-0.10127520,-0.07990347,0.00757541,0.00086336,0.00008325,0.00 113626,-0.01155311,0.00259358,-0.00815094,0.38375702,-0.00917936,-0.04 140324,-0.00887589,-0.08753548,-0.18530508,0.01555198,-0.00108034,0.00 050242,-0.00060223,0.00430913,-0.01776410,0.01543581,0.08844523,0.4743 7327,-0.00458496,-0.00863003,0.01637698,0.01976633,0.02134409,-0.05540 318,0.00215799,-0.00079174,0.00151278,-0.00752277,0.02659538,-0.055490 04,-0.29908718,0.08967811,0.43101341,-0.00568824,-0.00254758,0.0073584 7,-0.01738931,-0.01724893,0.02671408,0.00420322,-0.00134885,0.00450357 ,0.00865329,0.02317815,-0.03760492,-0.18917373,0.01015979,0.13074338,0 .32528200,0.00170316,-0.00201505,-0.00658883,-0.02062184,-0.00431440,0 .01646133,-0.00191193,-0.00115834,0.00081526,0.00802002,-0.08266492,0. 03441032,-0.01692279,-0.08159512,0.06452717,0.00696007,0.60044731,0.00 388246,0.00084890,-0.01183508,0.01598742,0.01548725,-0.01686434,0.0003 9227,0.00237033,0.00065285,0.00109850,-0.02630768,0.05617362,0.1958296 4,-0.01835373,-0.25210373,-0.24757665,0.00666330,0.49192488,-0.0156168 6,-0.02549396,0.01882161,-0.00516862,0.00029843,0.00165408,0.00468677, 0.00642290,-0.00243841,-0.08496025,-0.08854023,0.04933660,-0.00930755, 0.01778330,0.03049413,-0.09593336,0.09195835,0.03822913,0.32563240,-0. 02594895,-0.01070469,0.03523223,0.00207421,0.00011907,0.00652905,0.000 95463,-0.04244861,0.01046278,-0.08946696,-0.31506916,0.05241477,0.0122 5205,0.02542133,-0.10773310,0.02558373,-0.24707112,-0.03158612,0.00143 658,0.67582564,0.01659815,0.01900546,-0.01370354,0.00149834,0.00101382 ,-0.00265567,-0.00121953,-0.00194922,0.00650398,0.05198958,0.14998492, -0.12141667,0.02312356,-0.02315817,-0.03407151,0.04027001,-0.11989998, -0.10915343,-0.21765683,-0.03081082,0.43123100,-0.00139244,-0.00109460 ,0.00129860,0.00407753,-0.01623985,-0.00448681,-0.00034092,-0.00007541 ,-0.00043641,0.00034493,0.00008853,0.00043518,-0.04080907,0.02799505,0 .01817231,-0.00359207,0.01170297,0.01742272,0.00280772,0.00006216,0.00 390425,0.04802707,-0.00188115,-0.00121060,0.00074674,-0.00632086,-0.03 090377,-0.01124048,0.00031237,-0.00012868,0.00017694,-0.00033714,0.001 04981,-0.00147328,0.02888268,-0.15485295,-0.08477957,0.00270951,0.0013 7647,-0.00689314,-0.00146431,-0.00232851,-0.00080732,-0.02809012,0.192 81968,0.00010563,0.00070260,0.00085160,0.00028390,-0.00252689,0.004783 85,-0.00013593,-0.00013828,-0.00032197,-0.00004971,0.00081790,-0.00043 307,0.01789182,-0.08214204,-0.09168972,0.01440526,-0.02040956,-0.02112 187,0.00451462,-0.00108068,-0.00024707,-0.03387053,0.10105634,0.109520 69,0.00004102,0.00017033,-0.00040333,0.00215015,-0.00177826,0.00361942 ,-0.00004077,0.00015138,-0.00017204,0.00159958,0.00042784,0.00320941,- 0.00819832,-0.01737377,0.02090406,-0.05668952,-0.05973220,0.01638785,0 .00552373,0.00683733,0.00007839,-0.00106196,0.00050185,-0.00038419,0.0 5957045,-0.00011236,0.00003863,0.00012339,-0.00012216,-0.00011451,-0.0 0045044,0.00004408,-0.00037510,0.00024603,0.00079987,-0.00095868,-0.00 217474,-0.00829852,-0.00422002,0.01166443,-0.05821019,-0.17717994,0.05 425513,-0.00342126,-0.04136898,0.00098739,0.00026776,0.00087257,0.0001 3351,0.06874929,0.22297230,0.00022914,0.00008444,-0.00048333,0.0032466 2,-0.00125832,-0.00004506,-0.00005267,-0.00008524,0.00022933,0.0023299 4,-0.00235338,0.00224392,0.01836320,0.02137494,-0.01251253,0.02120064, 0.05292656,-0.05975184,-0.00225441,-0.00718999,0.00627135,-0.00028309, 0.00047293,-0.00096249,-0.04062728,-0.06440737,0.06704416,0.00260600,0 .00048763,0.00344736,0.00003007,0.00002687,-0.00050868,-0.00054204,-0. 00031176,-0.00127108,-0.00572638,-0.01111367,0.01636378,0.00237421,0.0 0010652,0.00454112,-0.00604192,0.00640990,0.01457882,-0.12020712,0.000 10526,0.08665867,-0.00043315,0.00017106,-0.00000173,-0.00037744,0.0003 4100,-0.00068324,0.12915418,0.00016971,-0.00208459,0.00127524,0.000050 56,-0.00004699,-0.00001814,-0.00066401,-0.00034874,0.00056773,-0.01915 089,-0.00863103,0.02243658,0.00043665,-0.00256122,-0.00100613,0.018621 92,-0.00607290,-0.02089152,-0.00303549,-0.03369858,0.00478988,0.000100 10,0.00018137,-0.00045536,0.00063333,-0.00019343,-0.00065885,0.0035636 1,0.05358248,0.00246969,0.00136794,0.00178899,-0.00018148,0.00003302,- 0.00005014,-0.00105978,0.00048063,-0.00062530,0.01651824,0.01007477,-0 .01058888,0.00274088,-0.00125243,0.00242334,0.01687268,-0.01184538,-0. 01372966,0.08612287,0.00761857,-0.14120113,-0.00028332,0.00008563,-0.0 0033089,-0.00062198,-0.00038820,-0.00005961,-0.12149176,-0.00637120,0. 16462078,-0.16853622,-0.20214981,0.03187861,0.01080508,-0.00238285,-0. 00478068,-0.00155586,-0.00026786,0.00040207,-0.03237716,-0.03320721,0. 02017991,-0.00198708,-0.00042075,0.00344237,0.00295516,-0.00234458,-0. 00295271,-0.00247618,0.00591104,0.00168754,0.00021415,0.00045350,0.000 06800,-0.00008502,0.00012850,-0.00017473,0.00015604,-0.00051114,0.0000 1001,0.42793301,-0.20131475,-0.45616897,0.05351870,0.00080379,-0.05382 406,-0.01169469,-0.00005585,-0.00048687,-0.00004354,-0.03044356,-0.011 94060,0.01467250,0.00021329,-0.00254971,-0.00088722,0.00088043,-0.0014 6204,-0.00082596,0.00080044,0.00410523,-0.00010492,-0.00049451,-0.0002 8527,0.00016138,-0.00002024,0.00025310,-0.00013262,-0.00007571,-0.0001 0082,-0.00023062,0.19082038,0.73681295,0.03141635,0.05404316,-0.066796 62,-0.00350888,-0.01038774,0.00578766,0.00065815,0.00009507,-0.0007309 9,0.02109712,0.01820379,-0.00435824,0.00157091,0.00000903,-0.00273957, -0.00204878,0.00173649,0.00269559,0.00206606,-0.00394563,-0.00032147,- 0.00026468,-0.00029783,-0.00010474,-0.00003685,0.00001164,-0.00000238, -0.00019874,0.00020358,-0.00015669,-0.15798511,-0.00378942,0.22756845, -0.01993360,-0.01552988,0.01403241,-0.00103953,-0.00073593,-0.00156083 ,0.00006891,0.00003248,0.00002436,0.00236717,-0.00116833,0.00234752,0. 00021285,0.00049882,-0.00075896,-0.00069898,0.00074015,0.00092478,-0.0 0008861,-0.00164736,0.00034570,-0.00000318,-0.00005667,-0.00009879,0.0 0002105,-0.00007135,0.00004868,-0.00021254,-0.00006812,0.00005016,-0.1 7259978,-0.01782707,0.08131069,0.19961309,-0.02853769,-0.01023134,0.01 491594,-0.00034524,-0.00112761,0.00056993,0.00005261,-0.00001993,-0.00 006916,-0.00174833,-0.00219620,-0.00024480,-0.00035409,-0.00016418,0.0 0058609,0.00049097,-0.00025768,-0.00056323,-0.00038668,0.00082041,0.00 015106,0.00005067,0.00004274,-0.00000985,-0.00001391,-0.00003483,-0.00 000239,0.00008201,-0.00004425,0.00008761,-0.01623661,-0.03615478,0.011 30392,0.03192390,0.05029412,0.01110462,0.00726905,0.00004550,-0.001694 48,0.00088833,-0.00223476,-0.00000288,-0.00006866,-0.00004787,0.003302 83,-0.00047905,0.00473902,0.00011860,-0.00012320,-0.00001001,-0.000065 05,0.00012643,0.00022215,-0.00039742,-0.00063231,0.00047667,-0.0000917 5,0.00002978,-0.00001627,0.00001260,0.00000525,0.00000940,-0.00033364, -0.00013381,-0.00027826,0.08213208,0.01231171,-0.09110809,-0.10892760, -0.01480391,0.08855318,0.00778486,-0.01191513,-0.00338145,0.00172404,- 0.00111178,0.00412283,-0.00045033,-0.00055438,0.00041610,-0.00177044,- 0.00043851,-0.00105641,-0.00001085,-0.00020470,-0.00005157,0.00001310, -0.00015992,-0.00025300,0.00004524,0.00043602,-0.00005567,0.00005640,- 0.00007990,0.00008528,0.00001035,0.00001629,0.00001057,0.00008396,0.00 001272,0.00001971,-0.05888041,0.05824422,0.02383748,-0.00858175,0.0147 5656,0.01404318,0.06036906,0.00056540,-0.04228248,-0.00977594,-0.00189 600,-0.00216628,-0.00075259,-0.00060897,0.00009881,0.00035630,0.000343 60,-0.00070905,0.00008581,0.00021090,-0.00014641,-0.00071506,-0.000396 12,0.00054084,0.00059310,0.00041136,-0.00099809,-0.00009324,-0.0000820 8,-0.00011418,-0.00007664,-0.00000889,-0.00007610,0.00003265,-0.000090 64,0.00006817,0.00011946,0.05606283,-0.17314551,-0.06348966,0.00416162 ,0.00027516,-0.00439880,-0.05873355,0.21835724,-0.00004302,-0.00226325 ,0.00623443,0.00384541,-0.00077218,0.00571562,0.00040079,0.00034862,0. 00022692,-0.00176413,0.00033918,-0.00217927,-0.00032138,0.00001393,0.0 0014312,0.00025840,-0.00022002,-0.00049028,0.00019078,0.00067020,-0.00 016674,0.00017957,-0.00004107,0.00009951,0.00000227,-0.00003413,0.0000 0864,0.00012240,0.00008337,0.00017740,0.02312131,-0.06504948,-0.068842 59,0.01194008,-0.01115574,-0.00148608,-0.03722953,0.07807912,0.0612940 7,-0.01887910,0.02838699,0.01860477,-0.44782947,0.03786959,0.21897933, -0.00002422,-0.00018046,0.00000472,-0.00105610,0.00050097,0.00067352,- 0.04098566,-0.02162957,0.01923529,0.00097678,-0.00301818,-0.00063582,0 .00032059,0.00067764,-0.00006378,-0.00098997,-0.00056035,-0.00016773,- 0.00011783,0.00033157,0.00023556,0.00002988,-0.00002047,-0.00010397,-0 .00191315,-0.00226988,0.00140820,-0.00028857,-0.00009599,0.00010763,0. 00003282,-0.00031828,-0.00024983,0.67539375,0.02392904,-0.00921660,-0. 01555380,0.03719973,-0.06939371,-0.02408404,0.00069400,-0.00002587,-0. 00017194,0.00166239,-0.00131861,-0.00283183,-0.02324646,-0.00207162,0. 01060269,-0.00333047,-0.00074896,0.00253613,0.00045158,-0.00309248,-0. 00023567,-0.00093620,-0.00108407,0.00022209,0.00023225,0.00012387,0.00 055708,0.00006371,0.00007603,0.00013118,0.00356144,-0.00431063,-0.0029 0859,0.00010643,-0.00159083,-0.00021700,0.00001955,0.00027768,-0.00012 706,-0.00280363,0.41700308,0.01824997,-0.01918349,-0.00899165,0.217685 57,-0.02485387,-0.18001585,0.00011548,0.00006657,-0.00015560,0.0018503 2,-0.00045545,-0.00043953,0.02073262,0.01181929,-0.00346971,-0.0011737 7,0.00146692,0.00232708,-0.00003600,-0.00178871,-0.00015626,0.00011398 ,-0.00001299,-0.00001671,-0.00007119,-0.00004166,-0.00007244,-0.000023 78,0.00002401,0.00000224,0.00251654,0.00051351,-0.00016526,0.00012217, -0.00019081,-0.00015409,-0.00022026,0.00024950,-0.00024701,-0.29368471 ,0.07135509,0.30367612,-0.00199285,0.00077886,-0.00062339,-0.02964666, -0.02194560,0.01373484,-0.00001344,0.00006344,-0.00001757,0.00025910,- 0.00016335,-0.00011152,-0.00068111,-0.00092362,0.00470424,-0.00024982, -0.00044218,-0.00012174,0.00008939,0.00003561,0.00010237,0.00002178,0. 00015013,-0.00006582,-0.00019374,-0.00008449,0.00004197,-0.00004173,0. 00000781,0.00004088,-0.00089461,0.00033062,0.00049447,0.00054191,0.000 51215,-0.00010172,0.00003570,0.00016146,0.00019350,-0.10952988,-0.0894 7110,0.01458133,0.13596244,0.00074134,0.00065573,0.00023038,-0.0085965 9,0.00240782,0.00323991,-0.00006249,0.00007682,0.00000014,-0.00005271, -0.00056603,0.00073051,-0.00117696,-0.00073162,-0.00057343,0.00120608, -0.00026692,-0.00110041,-0.00023355,0.00133838,0.00010750,0.00002945,- 0.00011022,-0.00005732,0.00004877,-0.00012436,0.00003378,-0.00007309,- 0.00001270,-0.00002982,0.00035591,-0.00093389,-0.00029621,-0.00005851, 0.00026579,0.00006111,-0.00024778,0.00022497,0.00011049,-0.09133763,-0 .14702257,0.02366287,0.11078437,0.16725574,-0.00061846,0.00057641,-0.0 0294110,0.01833337,0.01064187,-0.00095660,-0.00004467,-0.00000786,-0.0 0001716,-0.00019395,0.00018148,-0.00022817,0.00415429,-0.00164181,0.00 521217,-0.00078362,0.00001746,0.00024599,0.00012896,-0.00035443,0.0001 5791,-0.00007030,0.00013049,-0.00005432,-0.00034877,0.00001333,-0.0001 7874,0.00002969,-0.00000565,0.00000503,0.00030944,-0.00024215,-0.00035 681,-0.00012582,-0.00027588,0.00030026,0.00015085,-0.00008884,0.000243 51,0.01359274,0.02271158,-0.04401429,-0.03453231,-0.02415373,0.0342792 2,-0.00002138,-0.00108265,0.00427823,-0.01794182,0.02553295,0.01936117 ,-0.00006361,0.00003828,0.00012874,-0.00038277,0.00015189,0.00038306,- 0.00232601,0.00015881,0.00025569,0.00073235,-0.00018971,-0.00084665,-0 .00010756,0.00082342,0.00000257,-0.00053925,-0.00057349,0.00025249,0.0 0006078,-0.00010153,0.00003394,-0.00002436,-0.00000688,0.00003094,0.00 002003,-0.00030279,-0.00026275,0.00012477,0.00006235,0.00011652,-0.000 16984,0.00010652,-0.00019540,-0.05535668,0.05274863,0.02035460,0.00585 264,-0.01109271,-0.00110146,0.07035671,-0.00028188,-0.00008785,-0.0018 1249,0.01129774,-0.00534743,-0.00852955,0.00002435,-0.00003922,-0.0000 2843,-0.00014733,0.00008436,-0.00012080,0.00090143,0.00156977,0.000271 38,-0.00061525,-0.00028383,0.00053762,0.00001951,-0.00044914,-0.000098 12,-0.00035221,0.00019196,0.00027622,-0.00005886,0.00018837,-0.0000299 2,0.00006997,-0.00001156,-0.00002876,0.00014538,0.00037048,0.00000425, -0.00034505,0.00004900,0.00013370,0.00020540,-0.00024162,-0.00001807,0 .05551030,-0.17783201,-0.06308217,0.00002775,-0.02271663,-0.00755537,- 0.06639064,0.20493773,0.00473351,-0.00166505,0.00564046,0.01592938,-0. 01591457,-0.00570172,0.00016591,-0.00001957,0.00013170,-0.00043838,0.0 0000107,-0.00050806,-0.00010855,0.00064418,-0.00296973,-0.00011164,-0. 00002356,-0.00002754,-0.00002515,-0.00014077,-0.00009605,0.00035155,0. 00012944,0.00026952,0.00020524,0.00005286,0.00008987,0.00005537,0.0000 0688,0.00002006,-0.00013164,0.00023417,-0.00030110,0.00005319,-0.00007 486,0.00028815,-0.00025446,0.00000907,-0.00046421,0.02089397,-0.061686 81,-0.06750887,0.00152717,-0.00166582,0.00754196,-0.04243476,0.0800516 7,0.06380745,-0.00365889,-0.00247953,-0.00494893,-0.02756044,-0.005642 86,-0.01002611,-0.00184733,0.00010435,-0.00188627,0.01521398,-0.019983 54,0.04161164,0.01893524,-0.02521966,0.06911893,0.03681320,-0.02373909 ,-0.05684042,-0.00369454,0.05648124,0.00231891,-0.00550190,0.00563399, -0.00214902,-0.00279762,-0.00062129,-0.00177059,-0.00151273,-0.0000001 0,-0.00114563,0.00002027,0.00005711,0.00024776,0.00043535,0.00000042,0 .00033070,-0.00026978,0.00034444,-0.00009889,-0.00041688,-0.00060835,- 0.00082399,0.00079695,-0.00005198,0.00126425,-0.00010963,-0.00037449,- 0.00044836,0.10751129,0.00057049,-0.00041906,0.00230531,0.00594825,0.0 0510199,0.00120131,0.00145699,0.00008403,0.00147637,-0.01224165,0.0141 6072,-0.04542839,-0.02890951,0.01658309,-0.06298395,-0.02677442,0.0221 4674,0.05243050,0.00350379,-0.05087711,-0.00283962,0.00580774,-0.00609 568,0.00175003,0.00152285,-0.00010347,0.00098935,0.00056356,-0.0000767 7,0.00113211,0.00026713,-0.00038743,-0.00088015,-0.00030242,0.00024167 ,-0.00028104,0.00016483,-0.00008431,0.00025466,-0.00173482,0.00011457, 0.00109637,0.00014518,0.00064476,-0.00044563,0.00024658,-0.00064954,-0 .00015596,-0.11392862,0.22091224,-0.00050494,-0.00220131,-0.00418788,- 0.01448173,-0.00390760,-0.00279718,-0.00155328,0.00056873,-0.00131105, 0.00378034,-0.01473632,0.01129799,0.00624516,-0.00734018,0.01472056,0. 00985277,-0.00419691,-0.04040578,-0.00259528,0.02011251,-0.00422504,-0 .00107829,0.00160817,-0.00008468,-0.00084816,-0.00041697,-0.00077372,- 0.00056779,-0.00003970,0.00023064,-0.00109308,-0.00002487,0.00110932,0 .00043356,-0.00016409,-0.00017240,-0.00014438,0.00041339,-0.00013118,0 .00072628,0.00026462,0.00021159,0.00013042,-0.00011311,0.00021263,-0.0 0030776,-0.00021168,-0.00036743,-0.06331051,0.10902435,0.09002686,0.00 350386,-0.00007077,-0.00184638,-0.00059908,0.00026246,0.00045438,-0.00 090535,0.00148128,0.00075983,-0.01135357,0.00178316,-0.01255065,0.0010 7816,0.00169500,-0.00289403,-0.00232765,0.00402792,0.00128114,-0.00267 944,-0.00787016,-0.00067335,0.00011230,-0.00060147,-0.00032727,-0.0006 3523,-0.00110616,0.00051117,-0.00088041,-0.00004907,0.00088756,-0.0009 6280,-0.00132296,0.00092143,0.00050985,0.00007837,-0.00042224,-0.00026 060,0.00076032,0.00010798,-0.00053147,-0.00009793,0.00020982,0.0002816 9,0.00022033,-0.00009543,0.00019856,-0.00029855,-0.00023987,-0.0131839 7,-0.00765764,0.00805973,0.45331708,-0.00045383,0.00015243,0.00060887, 0.00006990,0.00023677,0.00001330,0.00077970,-0.00044780,0.00034068,-0. 00166068,0.00170743,-0.00205450,-0.00003646,-0.00011755,0.00084023,0.0 0057761,0.00040703,0.00055504,0.00093618,-0.00093696,0.00038370,-0.000 30322,-0.00009855,-0.00035103,-0.00038298,-0.00009905,-0.00017075,-0.0 0031885,-0.00014269,0.00004735,-0.00009030,0.00015875,-0.00025026,-0.0 0004437,0.00000981,0.00006926,0.00015455,-0.00014689,0.00002053,-0.000 10565,0.00004213,0.00008509,0.00005696,0.00007073,0.00000662,0.0000037 3,-0.00012407,-0.00006275,0.02231673,-0.00862066,-0.01043783,-0.047909 68,0.01920022,-0.00133022,-0.00028828,-0.00070091,-0.00016451,-0.00037 523,-0.00019971,0.00071499,-0.00035988,-0.00033199,-0.00310517,-0.0031 4863,0.00849349,0.00042710,-0.00198183,0.00327575,0.00142794,-0.002369 91,-0.00258844,-0.00125002,0.00586943,-0.00064771,0.00002849,0.0002855 0,0.00018840,0.00026415,0.00040742,-0.00021760,0.00093360,-0.00016185, -0.00037075,-0.00021299,0.00040070,0.00004043,0.00001478,-0.00007260,0 .00014722,0.00010712,-0.00013030,-0.00011521,0.00026931,0.00029750,-0. 00000624,-0.00008946,-0.00016657,-0.00000524,-0.00009900,0.00010910,0. 00007327,0.00681546,0.00396666,0.00009577,-0.13765781,0.01756888,0.057 30263,-0.01854155,-0.00473520,-0.00365737,-0.00256535,0.00119438,-0.00 023863,0.00214399,-0.00286213,-0.00218222,-0.00337725,-0.00233861,0.00 740585,-0.01164201,0.01241431,-0.00863223,-0.00184214,-0.00244164,0.00 320973,0.00113352,0.01126651,-0.00890880,-0.00099829,0.00115025,-0.000 35627,0.00122053,0.00147091,-0.00040552,0.00156518,-0.00009048,-0.0008 7604,0.00016415,0.00197718,-0.00072305,-0.00044852,-0.00029172,0.00076 776,0.00023867,-0.00099399,-0.00046043,0.00116462,-0.00017494,-0.00049 855,-0.00059778,-0.00040192,-0.00004920,-0.00030256,0.00066219,0.00027 800,-0.11917560,0.17135537,0.05725691,-0.42468259,0.02640994,0.1329074 1,0.57654349,-0.00537780,-0.00079480,-0.00414056,-0.00382486,-0.001616 47,-0.00173729,-0.00458779,-0.00118852,-0.00690582,0.01506451,-0.02316 464,0.03842112,0.02722736,-0.02496716,0.04199038,0.02010295,-0.0198273 1,-0.02975523,-0.00144665,0.04141200,0.00357413,0.00156371,0.00067800, 0.00212776,0.00009410,0.00039972,-0.00018320,-0.00000753,0.00011864,-0 .00103193,-0.00009434,0.00004991,0.00063378,0.00039162,-0.00017735,0.0 0024283,-0.00056464,0.00026864,-0.00023892,0.00079742,0.00007016,-0.00 073038,-0.00002386,-0.00045607,0.00049195,-0.00013304,0.00039156,0.000 28021,0.10771306,-0.21267467,-0.08820157,0.05667731,-0.01125189,-0.019 85111,-0.21357428,0.25272963,-0.01530433,-0.00277100,-0.00052587,-0.00 389754,0.00040938,-0.00130381,-0.00326236,-0.00439995,-0.00693686,0.01 183676,-0.01337894,0.01465372,0.01161865,-0.00905666,0.03578403,0.0157 5838,-0.01359856,-0.02617271,-0.00490567,0.04635682,-0.01657866,-0.001 04087,0.00082347,-0.00032949,-0.00116981,0.00001305,-0.00083644,-0.001 64955,0.00035518,-0.00187676,0.00158224,0.00121322,-0.00121707,-0.0001 7628,0.00001295,0.00072658,-0.00014628,-0.00041772,-0.00002068,0.00017 449,-0.00086132,-0.00080383,0.00011251,-0.00001985,0.00055410,0.000049 79,0.00013111,0.00008222,0.02173964,-0.06261107,-0.06345059,0.14351347 ,-0.00721255,-0.06443293,-0.17483823,0.06501334,0.13268338||-0.0000084 5,-0.00000106,0.00000982,0.00001120,0.00000368,-0.00001041,-0.00000351 ,-0.00000514,-0.00000702,0.00001224,-0.00002527,0.00000140,-0.00001598 ,0.00000291,-0.00000087,-0.00000375,-0.00000649,-0.00000117,0.00000282 ,0.00003417,-0.00001828,0.00000349,-0.00000619,0.00000156,0.00000363,0 .00000048,0.00000206,0.00000128,0.00000129,0.00000002,0.00000114,0.000 00108,0.00000061,-0.00000023,-0.00000010,0.00000023,0.00000012,-0.0000 0034,0.00000004,0.00000058,-0.00000075,0.00000284,-0.00000002,0.000000 05,0.00000026,-0.00000005,0.00000002,0.00000011,0.00000325,0.00001620, -0.00000338,-0.00000500,-0.00000053,-0.00001523,-0.00000277,-0.0000140 2,0.00003740|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 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 Wed Feb 21 17:10:05 2018.