Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6468. 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-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\ts-pm6-exo-jm ol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -3.01059 0.27132 -0.59289 C -2.13053 1.19725 -0.1435 C -0.88539 0.81556 0.51356 C -0.58452 -0.60627 0.64639 C -1.56541 -1.55532 0.12484 C -2.71857 -1.13981 -0.45099 H 0.86677 1.59344 1.53333 H -3.94768 0.55254 -1.06808 H -2.3282 2.26472 -0.24803 C 0.04277 1.76605 0.85061 C 0.63174 -1.04403 1.10573 H -1.33667 -2.61442 0.23642 H -3.45752 -1.84929 -0.82387 H 0.88986 -2.09519 1.12594 S 1.98386 -0.16853 -0.60382 O 1.45961 1.1867 -0.55357 O 3.25462 -0.65184 -0.16757 H 1.24762 -0.46802 1.78858 H -0.06675 2.80536 0.56353 Add virtual bond connecting atoms O16 and H7 Dist= 4.17D+00. Add virtual bond connecting atoms O16 and C10 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3706 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,16) 2.2073 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.0772 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1827 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9396 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6892 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3079 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9997 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1582 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4888 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9076 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5125 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6111 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6095 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.002 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3789 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.824 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6463 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0054 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 95.8688 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.1041 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.3519 calculate D2E/DX2 analytically ! ! A23 A(16,10,19) 99.0518 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.8355 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 122.9944 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 111.6147 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.744 calculate D2E/DX2 analytically ! ! A28 A(7,16,15) 107.5343 calculate D2E/DX2 analytically ! ! A29 A(10,16,15) 121.9557 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1675 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5088 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9437 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.38 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2709 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7789 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6222 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.328 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6813 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.093 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9672 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5555 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7968 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1366 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1753 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2419 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.1624 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -110.4027 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.8544 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.6364 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 61.7985 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.3468 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5759 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4627 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5922 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.521 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6635 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.3983 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9381 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.8763 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1455 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9063 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9836 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0681 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) -56.5812 calculate D2E/DX2 analytically ! ! D36 D(19,10,16,15) 179.5445 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,7) -76.3104 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,10) -104.3206 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -3.010593 0.271316 -0.592889 2 6 0 -2.130532 1.197245 -0.143497 3 6 0 -0.885385 0.815560 0.513556 4 6 0 -0.584523 -0.606270 0.646388 5 6 0 -1.565406 -1.555319 0.124843 6 6 0 -2.718567 -1.139808 -0.450994 7 1 0 0.866769 1.593437 1.533326 8 1 0 -3.947677 0.552540 -1.068082 9 1 0 -2.328204 2.264715 -0.248028 10 6 0 0.042772 1.766045 0.850609 11 6 0 0.631739 -1.044025 1.105733 12 1 0 -1.336668 -2.614424 0.236423 13 1 0 -3.457519 -1.849290 -0.823868 14 1 0 0.889856 -2.095189 1.125941 15 16 0 1.983856 -0.168529 -0.603823 16 8 0 1.459613 1.186701 -0.553573 17 8 0 3.254619 -0.651843 -0.167571 18 1 0 1.247619 -0.468024 1.788579 19 1 0 -0.066750 2.805360 0.563528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354181 0.000000 3 C 2.457017 1.458696 0.000000 4 C 2.862129 2.503343 1.459371 0.000000 5 C 2.437273 2.822761 2.496917 1.461107 0.000000 6 C 1.447993 2.429435 2.848575 2.458262 1.354259 7 H 4.615488 3.457241 2.171421 2.780579 4.220659 8 H 1.087668 2.138345 3.456644 3.948804 3.397257 9 H 2.135000 1.090639 2.182152 3.476055 3.913254 10 C 3.693364 2.456630 1.370585 2.462333 3.760908 11 C 4.228714 3.770147 2.471921 1.371831 2.459881 12 H 3.437627 3.911953 3.470627 2.183226 1.089254 13 H 2.179464 3.391928 3.937766 3.458447 2.136952 14 H 4.875267 4.644818 3.463951 2.149568 2.705914 15 S 5.013791 4.359521 3.232570 2.889847 3.879614 16 O 4.563137 3.613504 2.602984 2.972060 4.138800 17 O 6.347125 5.693817 4.444867 3.924744 4.912679 18 H 4.934611 4.232959 2.796959 2.163436 3.444320 19 H 4.052763 2.710187 2.152200 3.451691 4.631839 6 7 8 9 10 6 C 0.000000 7 H 4.925727 0.000000 8 H 2.180723 5.570429 0.000000 9 H 3.432835 3.719098 2.495341 0.000000 10 C 4.214635 1.083913 4.591040 2.660301 0.000000 11 C 3.695555 2.682216 5.314654 4.641303 2.882441 12 H 2.134638 4.923737 4.306827 5.002383 4.633421 13 H 1.090160 6.009010 2.463470 4.304879 5.303448 14 H 4.052184 3.711126 5.935144 5.590390 3.962636 15 S 4.804115 2.986606 5.993210 4.963983 3.102540 16 O 4.783341 2.207271 5.468607 3.950067 2.077211 17 O 5.999782 3.692717 7.357617 6.299262 4.147148 18 H 4.604086 2.111829 6.016075 4.939852 2.706013 19 H 4.860632 1.811277 4.774824 2.462741 1.083783 11 12 13 14 15 11 C 0.000000 12 H 2.663922 0.000000 13 H 4.592803 2.491517 0.000000 14 H 1.082580 2.453213 4.770942 0.000000 15 S 2.348892 4.208835 5.699293 2.810861 0.000000 16 O 2.900829 4.784541 5.785196 3.730441 1.453962 17 O 2.941872 5.009476 6.849628 3.057536 1.427847 18 H 1.085064 3.700643 5.556177 1.792972 2.520978 19 H 3.949638 5.576177 5.923508 5.024618 3.796276 16 17 18 19 16 O 0.000000 17 O 2.598324 0.000000 18 H 2.875540 2.808623 0.000000 19 H 2.489529 4.849562 3.734081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010593 0.271316 -0.592889 2 6 0 -2.130532 1.197245 -0.143497 3 6 0 -0.885385 0.815560 0.513556 4 6 0 -0.584523 -0.606270 0.646388 5 6 0 -1.565406 -1.555319 0.124843 6 6 0 -2.718567 -1.139808 -0.450994 7 1 0 0.866769 1.593437 1.533326 8 1 0 -3.947677 0.552540 -1.068082 9 1 0 -2.328204 2.264715 -0.248028 10 6 0 0.042772 1.766045 0.850609 11 6 0 0.631739 -1.044025 1.105733 12 1 0 -1.336668 -2.614424 0.236423 13 1 0 -3.457519 -1.849290 -0.823868 14 1 0 0.889856 -2.095189 1.125941 15 16 0 1.983856 -0.168529 -0.603823 16 8 0 1.459613 1.186701 -0.553573 17 8 0 3.254619 -0.651843 -0.167571 18 1 0 1.247619 -0.468024 1.788579 19 1 0 -0.066750 2.805360 0.563528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112642 0.6909107 0.5919517 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689196470821 0.512712822761 -1.120397686881 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 -4.026122307902 2.262465153256 -0.271169880572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673135438481 1.541185178537 0.970480344219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104588489900 -1.145684094114 1.221496445903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958188618309 -2.939126904487 0.235919229927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137347143591 -2.153925042936 -0.852254997256 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.637955674004 3.011159876680 2.897566362752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.460028626924 1.044149056149 -2.018382317146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399668375760 4.279691085417 -0.468704842968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.080826989680 3.337341629525 1.607418206487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.193813646671 -1.972921016452 2.089532696413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.525936319376 -4.940545273946 0.446774871834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.533763966711 -3.494651804791 -1.556884739329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.681584208742 -3.959333067285 2.127720282107 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 S15 Shell 15 SPD 6 bf 39 - 47 3.748944374821 -0.318473189306 -1.141059952418 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.758268520669 2.242540297005 -1.046101214241 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 O17 Shell 17 SP 6 bf 52 - 55 6.150338480641 -1.231804138216 -0.316663147495 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.357658110635 -0.884436802804 3.379924627350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.126139716302 5.301362332632 1.064913738532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3188257981 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) = -0.372772409349E-02 A.U. after 21 cycles NFock= 20 Conv=0.73D-08 -V/T= 0.9999 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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-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 -- -1.16875 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10168 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28445 -0.16345 0.35599 0.19448 2 1PX 0.00475 0.10052 -0.04690 0.03779 0.05231 3 1PY -0.00079 -0.01981 0.01452 -0.06049 0.13277 4 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02717 5 2 C 1S 0.01234 0.31331 -0.14642 0.12576 0.39191 6 1PX 0.00714 0.03506 0.00818 -0.14047 0.02510 7 1PY -0.00487 -0.10194 0.05337 -0.09073 0.00510 8 1PZ 0.00258 0.01689 0.00182 -0.06989 0.01300 9 3 C 1S 0.04703 0.38663 -0.09385 -0.29617 0.27746 10 1PX 0.02075 -0.01402 0.05372 -0.17127 -0.05060 11 1PY -0.01162 -0.05883 0.02786 -0.02852 0.20614 12 1PZ 0.00198 -0.02344 0.01597 -0.07350 -0.03554 13 4 C 1S 0.06753 0.38692 -0.10607 -0.27094 -0.31980 14 1PX 0.02937 -0.04238 0.05036 -0.15111 -0.04397 15 1PY 0.00787 0.04434 0.00589 -0.07190 0.19085 16 1PZ -0.00165 -0.03436 0.01766 -0.06423 -0.00618 17 5 C 1S 0.02045 0.31351 -0.15236 0.15298 -0.36893 18 1PX 0.01011 -0.00935 0.02581 -0.16207 -0.04616 19 1PY 0.00878 0.11233 -0.04613 0.01497 -0.01342 20 1PZ 0.00328 -0.00478 0.01083 -0.07969 -0.02223 21 6 C 1S 0.00815 0.29037 -0.16796 0.37550 -0.14891 22 1PX 0.00532 0.08265 -0.03734 0.01593 -0.09563 23 1PY 0.00230 0.06405 -0.03373 0.06207 0.10130 24 1PZ 0.00229 0.04142 -0.01941 0.00851 -0.04710 25 7 H 1S 0.03048 0.07831 0.01717 -0.15474 0.09026 26 8 H 1S 0.00115 0.08086 -0.05039 0.13529 0.07825 27 9 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 28 10 C 1S 0.03901 0.20250 0.00420 -0.35193 0.29789 29 1PX 0.00704 -0.05690 0.03671 0.04904 -0.08985 30 1PY -0.02377 -0.08028 0.00043 0.08842 -0.01654 31 1PZ -0.00395 -0.02785 -0.00591 0.00470 -0.03658 32 11 C 1S 0.09256 0.17711 -0.02938 -0.29956 -0.30793 33 1PX 0.01510 -0.09346 0.01915 0.07319 0.10421 34 1PY 0.02792 0.04497 0.00931 -0.06394 0.01431 35 1PZ -0.02723 -0.03525 0.00459 0.01838 0.03989 36 12 H 1S 0.00778 0.09559 -0.04692 0.04017 -0.16972 37 13 H 1S 0.00148 0.08375 -0.05256 0.14489 -0.06085 38 14 H 1S 0.03376 0.05443 -0.01883 -0.10070 -0.13832 39 15 S 1S 0.62413 -0.03480 0.04132 0.03674 -0.00781 40 1PX 0.15329 -0.15560 -0.28697 0.00752 0.03912 41 1PY 0.12449 0.09550 0.32024 0.08979 0.01914 42 1PZ 0.11742 -0.01002 -0.05759 -0.04701 -0.01499 43 1D 0 -0.05504 0.00333 -0.01129 -0.01132 -0.00328 44 1D+1 0.02965 -0.01634 -0.02716 0.00320 0.00485 45 1D-1 -0.01113 0.00666 0.01366 0.00007 0.00206 46 1D+2 0.00541 -0.02479 -0.07260 -0.01775 0.00298 47 1D-2 -0.07481 0.00618 -0.00813 -0.01074 -0.00622 48 16 O 1S 0.40287 0.17240 0.59213 0.15138 0.03341 49 1PX 0.10513 -0.01917 0.04831 0.06497 -0.01667 50 1PY -0.21445 -0.04580 -0.17582 -0.05219 0.01446 51 1PZ 0.01628 0.01602 -0.00728 -0.04667 0.01550 52 17 O 1S 0.47662 -0.24412 -0.49684 -0.03435 0.04959 53 1PX -0.23620 0.07413 0.13649 0.01028 -0.00387 54 1PY 0.11721 -0.02573 -0.02519 0.01213 0.00987 55 1PZ -0.06831 0.03244 0.05103 -0.00948 -0.00914 56 18 H 1S 0.05527 0.06383 -0.00559 -0.13608 -0.09487 57 19 H 1S 0.00918 0.06776 0.00091 -0.12344 0.14052 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74770 -0.71677 1 1 C 1S -0.25339 0.30968 0.09790 -0.16780 0.18874 2 1PX -0.03506 -0.12677 -0.06209 0.05788 -0.07499 3 1PY -0.20858 -0.13698 -0.22857 -0.06901 0.10492 4 1PZ -0.01926 -0.06662 -0.03094 0.02953 -0.03904 5 2 C 1S -0.29642 -0.17196 -0.28255 0.08112 -0.10918 6 1PX 0.14321 -0.15736 0.06835 0.15535 -0.19428 7 1PY 0.05006 -0.02314 -0.18794 0.05894 -0.06540 8 1PZ 0.07045 -0.08485 0.03767 0.08278 -0.10090 9 3 C 1S 0.10515 -0.20157 0.22716 0.13987 -0.15581 10 1PX 0.14442 0.18319 0.10343 -0.08941 0.12491 11 1PY 0.13549 0.11255 -0.28256 0.08300 -0.05997 12 1PZ 0.06290 0.08338 0.06123 -0.03756 0.06836 13 4 C 1S -0.15302 -0.16658 0.20023 -0.16267 0.13014 14 1PX -0.14889 0.23833 -0.02316 0.05167 -0.10684 15 1PY 0.04233 -0.03090 0.31809 0.09735 -0.10796 16 1PZ -0.06094 0.10570 0.00146 0.00065 -0.07642 17 5 C 1S 0.26838 -0.20909 -0.29717 -0.04859 0.12728 18 1PX -0.17803 -0.11896 -0.02569 -0.16423 0.19338 19 1PY -0.03354 -0.05230 0.20077 -0.04625 0.03844 20 1PZ -0.08745 -0.06513 -0.00818 -0.09061 0.09389 21 6 C 1S 0.30816 0.26574 0.10564 0.14541 -0.19174 22 1PX 0.08560 -0.18384 -0.14764 -0.00130 0.05206 23 1PY -0.16063 0.08739 0.17023 -0.11665 0.12764 24 1PZ 0.04256 -0.09418 -0.07210 -0.00366 0.02521 25 7 H 1S 0.16106 0.18872 -0.07483 -0.11662 0.17106 26 8 H 1S -0.12190 0.19838 0.04966 -0.12428 0.15279 27 9 H 1S -0.12273 -0.06707 -0.24895 0.04958 -0.06185 28 10 C 1S 0.37826 0.26298 -0.15394 -0.11636 0.20963 29 1PX -0.01653 0.09875 -0.03092 -0.14316 0.11422 30 1PY 0.00057 0.04048 -0.18317 -0.06416 0.09310 31 1PZ -0.00077 0.05376 0.00334 -0.01969 0.09786 32 11 C 1S -0.32723 0.32719 -0.16771 0.10092 -0.24094 33 1PX 0.03946 0.09169 -0.07832 0.16438 -0.11446 34 1PY 0.00040 0.01060 0.15467 0.00909 0.03067 35 1PZ 0.01144 0.05285 -0.03181 0.01545 -0.11698 36 12 H 1S 0.11191 -0.08051 -0.25495 -0.02140 0.06553 37 13 H 1S 0.15552 0.17755 0.05648 0.11268 -0.16629 38 14 H 1S -0.14466 0.15788 -0.17706 0.06744 -0.15042 39 15 S 1S -0.03710 0.01416 0.00798 0.41386 0.31702 40 1PX 0.04399 -0.04529 0.00498 -0.07481 -0.00700 41 1PY 0.01864 -0.04694 0.01637 -0.03747 -0.00530 42 1PZ -0.01790 0.06679 -0.02190 0.00018 -0.04355 43 1D 0 -0.00343 0.01120 -0.00361 0.00861 -0.00014 44 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00162 45 1D-1 0.00400 0.00231 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00183 -0.00834 0.00242 47 1D-2 -0.00602 0.00887 -0.00420 0.00766 0.00219 48 16 O 1S 0.05056 -0.04618 -0.03674 -0.41145 -0.30343 49 1PX -0.03128 -0.04684 0.00924 0.08621 0.05592 50 1PY 0.03602 0.02009 -0.03593 -0.24661 -0.16211 51 1PZ 0.03223 0.06669 -0.02040 -0.03967 0.01654 52 17 O 1S 0.06768 -0.04546 0.00979 -0.41211 -0.29642 53 1PX 0.00663 -0.01565 0.00520 -0.19162 -0.15645 54 1PY 0.00847 -0.01255 0.00732 0.05168 0.06861 55 1PZ -0.00958 0.02530 -0.01155 -0.04633 -0.07755 56 18 H 1S -0.12879 0.21036 -0.07590 0.10795 -0.17716 57 19 H 1S 0.17368 0.12866 -0.17565 -0.08338 0.13064 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56142 -0.54490 1 1 C 1S -0.04180 -0.02300 0.19246 0.01159 -0.01724 2 1PX 0.32491 0.00209 -0.13987 0.00306 -0.14041 3 1PY -0.04220 0.31659 0.03653 0.02898 0.02780 4 1PZ 0.16624 0.00445 -0.07116 0.09385 -0.02211 5 2 C 1S -0.00207 0.07560 -0.17456 -0.00557 0.01404 6 1PX -0.00479 -0.25135 0.03377 -0.08440 0.05737 7 1PY -0.27971 0.06208 -0.22370 -0.04686 0.00826 8 1PZ -0.00073 -0.12396 0.01629 0.08634 0.08615 9 3 C 1S -0.09591 -0.01545 0.21246 0.01720 0.06756 10 1PX -0.11844 0.18836 0.11578 -0.07689 -0.14036 11 1PY -0.14145 -0.20239 0.13196 0.00412 -0.14859 12 1PZ -0.05571 0.10843 0.04891 0.23942 0.02328 13 4 C 1S -0.10301 -0.02736 -0.21070 -0.00377 0.03510 14 1PX -0.15028 0.07581 -0.14926 -0.06065 -0.17245 15 1PY 0.07305 0.27013 0.03591 0.01849 0.08694 16 1PZ -0.06411 0.05647 -0.06078 0.23560 0.05460 17 5 C 1S -0.00746 0.07976 0.17718 0.00424 0.00147 18 1PX -0.12530 -0.20466 0.06606 -0.09693 0.06562 19 1PY 0.25002 -0.18310 -0.20863 -0.02374 -0.07560 20 1PZ -0.05743 -0.09871 0.03378 0.08257 0.11039 21 6 C 1S -0.03274 -0.03117 -0.18267 -0.00425 -0.02843 22 1PX 0.27514 0.12696 0.10986 0.00957 -0.16908 23 1PY 0.18983 -0.27656 0.12779 -0.00331 -0.10036 24 1PZ 0.14156 0.06507 0.05642 0.09730 -0.02893 25 7 H 1S 0.18783 0.15693 -0.12327 0.08756 0.08507 26 8 H 1S -0.25651 0.03850 0.20749 -0.01936 0.09040 27 9 H 1S -0.17839 0.10808 -0.25043 -0.03103 0.00005 28 10 C 1S 0.05902 -0.05715 -0.02330 0.05254 -0.03551 29 1PX 0.23425 0.18024 -0.20856 -0.08211 0.13005 30 1PY 0.11898 -0.26775 -0.27720 0.01627 0.03423 31 1PZ 0.09853 0.13170 -0.08001 0.24794 0.06122 32 11 C 1S 0.07084 -0.06160 0.02576 0.06333 -0.01147 33 1PX 0.25888 0.06941 0.28164 -0.06728 0.09025 34 1PY -0.00753 0.30597 -0.17538 0.00283 -0.04059 35 1PZ 0.12393 0.06817 0.11828 0.26241 0.15581 36 12 H 1S -0.17869 0.11340 0.24418 0.01021 0.07238 37 13 H 1S -0.25364 0.03097 -0.21557 -0.02959 0.12425 38 14 H 1S 0.07754 -0.20237 0.17718 0.01989 0.04182 39 15 S 1S -0.00360 -0.03350 -0.02018 -0.07745 -0.01228 40 1PX -0.01567 -0.05020 -0.02921 0.20612 0.31404 41 1PY -0.03584 0.00322 -0.01827 0.30829 -0.12396 42 1PZ 0.10659 0.12520 0.02466 -0.27321 0.02457 43 1D 0 0.01299 0.00986 0.00221 -0.01956 0.00900 44 1D+1 -0.00109 -0.00387 0.00299 -0.01028 0.02041 45 1D-1 0.00619 0.01343 -0.00594 -0.00217 -0.00243 46 1D+2 0.00131 0.00340 -0.00632 -0.03316 0.04816 47 1D-2 0.00734 -0.00049 -0.00742 0.03789 0.02838 48 16 O 1S 0.01704 -0.02840 0.01982 -0.12523 0.22128 49 1PX -0.02634 -0.04998 -0.03852 0.42074 0.07982 50 1PY 0.04989 -0.03391 -0.02357 -0.09001 0.47022 51 1PZ 0.11518 0.14723 -0.01700 -0.27879 0.06456 52 17 O 1S -0.03606 0.03206 0.02092 0.06382 -0.31546 53 1PX -0.04667 0.01051 0.00255 0.27885 -0.38435 54 1PY -0.00606 -0.00710 -0.03698 0.20122 0.17831 55 1PZ 0.05938 0.09078 0.04100 -0.17326 -0.19026 56 18 H 1S 0.18728 0.13682 0.10467 0.11321 0.08592 57 19 H 1S 0.06883 -0.22921 -0.17236 -0.00539 -0.01036 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51314 -0.49682 1 1 C 1S -0.02301 -0.03167 0.03749 0.05229 0.02154 2 1PX -0.17152 -0.28849 0.16332 -0.09460 -0.01691 3 1PY -0.10730 -0.03473 -0.10611 0.05702 -0.30619 4 1PZ -0.05851 -0.13618 0.06919 -0.07946 0.14957 5 2 C 1S 0.02199 -0.06574 -0.00338 -0.07177 0.04163 6 1PX 0.15983 -0.06007 -0.04447 0.07647 0.06106 7 1PY 0.09112 0.44755 -0.00650 -0.10652 0.13155 8 1PZ 0.11876 -0.02129 -0.03991 -0.00683 0.19130 9 3 C 1S 0.02497 -0.03890 -0.03185 -0.00665 -0.05850 10 1PX -0.20664 0.13910 0.14171 -0.08166 -0.13469 11 1PY -0.06146 0.03767 0.26102 -0.05212 0.17102 12 1PZ -0.04432 0.09135 0.04434 -0.11536 0.11261 13 4 C 1S 0.02200 0.05035 -0.03270 0.02939 -0.03618 14 1PX -0.19958 -0.19932 0.21629 0.09578 -0.00925 15 1PY -0.03174 -0.01130 -0.16545 0.11247 -0.15894 16 1PZ -0.06490 -0.05130 0.09513 0.05423 0.16822 17 5 C 1S 0.02211 0.06661 0.00119 0.05268 0.06199 18 1PX 0.19074 -0.11533 -0.05726 -0.08159 0.08304 19 1PY -0.00699 0.43534 -0.00580 -0.11335 -0.10042 20 1PZ 0.12509 -0.02591 -0.03867 -0.04609 0.21001 21 6 C 1S -0.02327 0.02697 0.03761 -0.05884 0.00795 22 1PX -0.20286 0.22873 0.12248 0.10152 -0.11263 23 1PY 0.01525 0.07475 0.17686 -0.02882 0.30327 24 1PZ -0.07566 0.13383 0.05217 0.03693 0.10516 25 7 H 1S 0.11002 -0.09521 -0.11415 -0.27052 0.09113 26 8 H 1S 0.09401 0.19803 -0.12679 0.12686 -0.08589 27 9 H 1S 0.04898 0.29743 -0.00169 -0.11618 0.09878 28 10 C 1S -0.02898 -0.02074 -0.01277 -0.02959 -0.03308 29 1PX 0.12087 -0.11895 -0.16005 -0.17478 0.02583 30 1PY 0.07124 -0.04021 -0.19324 0.42930 -0.11872 31 1PZ 0.10506 -0.05712 -0.09987 -0.26551 0.13850 32 11 C 1S -0.04938 0.01757 0.00550 0.03644 -0.03567 33 1PX 0.14363 0.15039 -0.23130 0.02195 -0.04187 34 1PY 0.00289 0.00561 0.08258 0.42839 0.35536 35 1PZ 0.06596 0.12157 -0.08428 0.12034 0.14587 36 12 H 1S 0.05552 -0.28770 -0.01034 0.08338 0.13067 37 13 H 1S 0.10230 -0.16884 -0.14375 -0.08157 -0.11752 38 14 H 1S -0.00245 0.02403 -0.09959 -0.26679 -0.26909 39 15 S 1S -0.08459 -0.01276 -0.09967 -0.00947 0.04062 40 1PX -0.06164 0.02743 0.21436 0.00968 -0.10213 41 1PY 0.22044 -0.00747 0.14090 0.03358 -0.15832 42 1PZ 0.34495 0.01195 0.26337 0.04875 -0.04005 43 1D 0 0.02523 0.00337 0.01998 0.01325 -0.00744 44 1D+1 0.00743 0.00589 0.02291 0.00836 -0.00148 45 1D-1 0.03560 -0.00646 0.02978 -0.00829 -0.01528 46 1D+2 -0.04114 0.00037 0.02536 0.00634 -0.00611 47 1D-2 0.03921 0.00123 0.06336 0.01598 -0.05730 48 16 O 1S -0.16446 0.02529 0.01468 -0.00389 0.05786 49 1PX 0.19807 0.01100 0.20871 0.02464 -0.17632 50 1PY -0.20191 0.03720 0.17305 0.03497 -0.02608 51 1PZ 0.33172 -0.03111 0.28045 -0.05432 -0.05901 52 17 O 1S 0.08886 -0.02438 -0.14034 -0.00536 0.01099 53 1PX 0.13352 -0.03751 -0.13283 -0.00386 -0.10345 54 1PY 0.13560 0.01140 0.36542 0.06549 -0.26200 55 1PZ 0.40549 0.00856 0.15479 0.07291 -0.04547 56 18 H 1S 0.08134 0.12161 -0.09426 0.22143 0.17244 57 19 H 1S 0.00429 -0.01013 -0.11647 0.35536 -0.13422 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42762 1 1 C 1S -0.00071 -0.02942 0.00119 0.01654 -0.00456 2 1PX -0.11176 0.29569 0.13534 0.05926 -0.06692 3 1PY 0.17374 0.04816 -0.01337 -0.28572 0.03160 4 1PZ 0.30565 0.09952 -0.15158 0.10387 -0.00099 5 2 C 1S -0.03162 -0.00255 -0.00449 -0.01518 0.01769 6 1PX -0.23997 -0.26200 -0.01340 -0.13256 0.06620 7 1PY -0.11464 -0.01792 0.01523 0.26987 -0.04047 8 1PZ 0.21775 -0.21403 -0.10065 -0.01810 0.06279 9 3 C 1S 0.01853 -0.06402 0.00559 0.01662 -0.00821 10 1PX -0.05925 0.29422 0.00144 0.14398 -0.08598 11 1PY 0.00134 0.02055 0.00646 -0.33074 0.04516 12 1PZ 0.28371 0.05603 0.14435 0.07590 -0.03826 13 4 C 1S 0.03788 0.05385 0.01224 0.00546 -0.01499 14 1PX -0.07113 -0.27066 0.02484 0.03332 0.02919 15 1PY 0.00993 -0.07301 0.01567 0.36165 -0.06488 16 1PZ 0.21228 -0.05686 -0.09291 0.02013 -0.01194 17 5 C 1S -0.04255 0.00914 0.00408 -0.02364 0.00198 18 1PX -0.21469 0.27114 0.14804 -0.06131 -0.02134 19 1PY 0.06231 0.09365 -0.01108 -0.31836 0.04193 20 1PZ 0.22202 0.18811 -0.20578 0.01876 -0.00899 21 6 C 1S 0.00768 0.02966 0.00485 0.01692 -0.00621 22 1PX -0.10781 -0.27355 0.08991 -0.02526 0.01675 23 1PY -0.15886 -0.03996 0.02150 0.30220 -0.04344 24 1PZ 0.29503 -0.12289 -0.25730 0.06132 0.02577 25 7 H 1S -0.13108 -0.17140 0.03872 -0.06587 0.10744 26 8 H 1S 0.00462 -0.25190 -0.04452 -0.13507 0.05481 27 9 H 1S -0.08711 0.04116 0.02010 0.25065 -0.04260 28 10 C 1S 0.01491 0.04253 0.02824 -0.02431 0.00998 29 1PX -0.19526 -0.17630 -0.12830 0.02845 0.08277 30 1PY 0.11373 -0.04588 0.02181 0.15761 -0.05381 31 1PZ 0.01078 -0.19489 0.22462 -0.05605 0.10292 32 11 C 1S -0.02393 -0.05174 -0.01367 -0.02079 0.00824 33 1PX -0.10980 0.19440 0.05716 0.05879 -0.03015 34 1PY -0.16205 0.06819 0.04907 -0.19299 0.01684 35 1PZ -0.03708 0.22954 -0.06876 -0.07029 -0.02706 36 12 H 1S -0.08613 -0.00687 0.01849 0.24481 -0.03939 37 13 H 1S 0.06455 0.23261 0.01446 -0.16638 0.00338 38 14 H 1S 0.08266 -0.04242 -0.03100 0.15778 -0.01826 39 15 S 1S 0.00294 -0.01126 -0.01796 0.00771 0.00310 40 1PX -0.09535 0.01163 -0.00030 -0.00711 -0.04667 41 1PY -0.09185 0.04029 -0.07115 0.02436 0.05024 42 1PZ 0.17107 -0.00191 0.05474 0.00545 -0.01193 43 1D 0 0.00791 0.00360 0.03114 0.01099 0.03933 44 1D+1 0.03645 0.01696 0.06047 0.02056 0.10761 45 1D-1 -0.02118 -0.00885 -0.08739 -0.01415 -0.08262 46 1D+2 -0.03765 0.02604 -0.10881 0.01868 0.12370 47 1D-2 -0.03401 -0.00734 0.01669 0.01915 0.02576 48 16 O 1S 0.03706 -0.01444 0.05364 -0.00928 0.00347 49 1PX -0.02635 -0.11564 0.39768 -0.04677 -0.44609 50 1PY -0.04235 -0.04138 0.16367 0.01009 0.00322 51 1PZ 0.03242 -0.07102 -0.37969 -0.08799 -0.51543 52 17 O 1S -0.00415 -0.00583 -0.00711 0.00193 -0.00333 53 1PX -0.19628 -0.00443 -0.23711 0.00823 -0.07382 54 1PY -0.19321 0.11371 -0.32185 0.12395 0.52237 55 1PZ 0.29183 0.03258 0.41145 0.09833 0.36520 56 18 H 1S -0.14487 0.18610 0.01189 -0.11218 -0.00506 57 19 H 1S 0.10343 0.04797 -0.00543 0.13757 -0.06917 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38038 -0.34387 -0.31283 -0.03882 1 1 C 1S 0.00231 -0.00224 0.00226 -0.00212 0.00084 2 1PX 0.17080 0.00444 0.12921 -0.14585 -0.07864 3 1PY -0.01223 -0.00175 0.00524 -0.00444 -0.00062 4 1PZ -0.38769 -0.04544 -0.24134 0.27046 0.15784 5 2 C 1S 0.00516 0.01406 -0.00593 0.00966 -0.01175 6 1PX 0.19801 0.17169 0.04392 -0.11274 0.13340 7 1PY 0.00629 -0.00500 -0.00204 0.00151 0.00335 8 1PZ -0.31464 -0.25953 -0.10942 0.25777 -0.29822 9 3 C 1S 0.01110 -0.00680 0.01091 0.00228 0.00391 10 1PX -0.02533 0.17646 -0.12863 0.10686 0.02710 11 1PY -0.04146 0.01003 0.01665 -0.01941 -0.02025 12 1PZ -0.01047 -0.39715 0.28100 -0.22598 -0.05692 13 4 C 1S 0.01904 -0.01212 0.00283 0.00180 0.00883 14 1PX -0.11300 0.02278 -0.11891 -0.03539 0.14347 15 1PY 0.01330 -0.02472 -0.00608 -0.02304 0.03552 16 1PZ 0.40005 -0.02483 0.23592 0.13833 -0.30673 17 5 C 1S -0.02627 -0.00078 -0.00239 -0.01016 -0.00685 18 1PX -0.12429 -0.21399 -0.03646 0.12681 0.11759 19 1PY -0.03918 0.00103 0.00085 -0.00391 -0.00758 20 1PZ 0.08905 0.40940 0.07054 -0.29411 -0.25704 21 6 C 1S 0.00472 -0.00095 0.00126 0.00350 -0.00089 22 1PX 0.09100 -0.18649 0.05154 0.10490 -0.16609 23 1PY 0.00965 -0.00527 -0.00101 0.00051 -0.00017 24 1PZ -0.08270 0.38882 -0.10048 -0.18542 0.32843 25 7 H 1S 0.01039 0.06914 -0.04561 0.01159 -0.01236 26 8 H 1S 0.01907 0.01375 -0.00313 0.00552 -0.00278 27 9 H 1S 0.00538 -0.00469 -0.00277 0.00242 0.00489 28 10 C 1S -0.00428 0.02735 -0.02842 0.01965 -0.03279 29 1PX 0.04164 0.17338 -0.09120 0.22359 -0.28234 30 1PY 0.02158 -0.10246 0.02784 -0.09563 0.10679 31 1PZ -0.01107 -0.15654 0.07507 -0.31399 0.40001 32 11 C 1S -0.04120 0.00245 -0.02514 -0.05602 -0.03585 33 1PX -0.27811 0.00614 -0.01752 -0.24840 -0.17336 34 1PY -0.16747 0.01397 -0.01433 -0.11378 -0.06709 35 1PZ 0.36049 -0.03876 -0.00479 0.41466 0.31071 36 12 H 1S 0.00524 -0.00498 -0.00194 -0.00608 0.00532 37 13 H 1S -0.03489 -0.00371 0.00096 -0.00702 -0.00169 38 14 H 1S 0.06066 -0.00920 -0.00495 0.01848 0.00756 39 15 S 1S -0.11962 0.12792 0.41761 0.20164 0.04546 40 1PX 0.04678 -0.00495 -0.20058 0.00791 0.01589 41 1PY 0.05958 -0.00534 -0.21269 0.01252 -0.09692 42 1PZ 0.04140 -0.09591 -0.09190 -0.18770 -0.21245 43 1D 0 -0.05164 0.05513 0.13301 0.06878 0.02307 44 1D+1 0.04957 0.00684 -0.05771 0.02152 0.01753 45 1D-1 -0.01076 -0.02671 0.06737 0.01056 0.05555 46 1D+2 -0.00730 -0.06182 0.02547 -0.04244 0.00998 47 1D-2 -0.13335 0.08917 0.22565 0.06897 0.00361 48 16 O 1S -0.02035 -0.03966 0.03154 -0.05819 0.05852 49 1PX -0.15551 0.26533 -0.08107 0.04420 -0.08514 50 1PY -0.25776 0.18536 0.35931 0.11400 -0.01057 51 1PZ 0.04784 -0.16867 0.18360 0.03102 0.22173 52 17 O 1S -0.01977 0.01284 0.01948 0.00116 0.00012 53 1PX -0.25639 0.06507 0.39799 0.04454 -0.02343 54 1PY -0.10143 -0.12035 0.10982 -0.10995 0.04293 55 1PZ 0.05975 0.20112 0.13855 0.25324 0.12610 56 18 H 1S -0.04650 -0.00325 -0.03993 0.01598 0.04664 57 19 H 1S 0.01436 -0.05076 0.00159 -0.01568 -0.00239 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02280 0.03064 0.04074 0.08866 1 1 C 1S 0.00034 0.00006 0.00058 0.00018 -0.00113 2 1PX -0.12299 0.01038 -0.16228 -0.14995 0.15114 3 1PY -0.00206 0.00080 0.00092 -0.00233 -0.00105 4 1PZ 0.24180 -0.01930 0.32252 0.29429 -0.30048 5 2 C 1S -0.00099 0.00466 0.01007 -0.00163 0.00411 6 1PX 0.08940 0.09146 0.21574 0.06374 -0.15461 7 1PY -0.00016 -0.00223 -0.00483 -0.00075 0.00005 8 1PZ -0.17798 -0.16013 -0.38256 -0.13002 0.30786 9 3 C 1S -0.00714 0.01278 -0.00244 -0.02675 -0.03659 10 1PX 0.10934 -0.13851 -0.05613 0.10722 0.15052 11 1PY -0.00812 0.00479 0.02269 -0.00520 -0.00256 12 1PZ -0.22036 0.29349 0.13362 -0.25199 -0.34155 13 4 C 1S 0.00429 -0.00742 0.00391 0.03140 0.03888 14 1PX -0.11711 0.01682 -0.17353 -0.06104 -0.14919 15 1PY -0.00091 -0.01475 -0.01765 0.01303 0.00715 16 1PZ 0.21357 -0.00587 0.40300 0.14107 0.35358 17 5 C 1S -0.00768 0.00599 0.01371 -0.00432 0.00003 18 1PX 0.05790 0.14736 0.14431 -0.11480 0.14685 19 1PY -0.00703 0.00714 0.01503 -0.00579 0.00093 20 1PZ -0.13766 -0.27815 -0.24794 0.21839 -0.28900 21 6 C 1S -0.00019 0.00040 0.00018 0.00002 0.00102 22 1PX 0.01084 -0.15004 -0.02312 0.18127 -0.14607 23 1PY -0.00059 -0.00183 -0.00157 0.00037 -0.00206 24 1PZ -0.02049 0.30214 0.05114 -0.36061 0.29644 25 7 H 1S 0.02645 -0.01581 -0.00223 0.00202 0.01960 26 8 H 1S -0.00027 0.00225 0.00389 -0.00066 0.00102 27 9 H 1S 0.00100 0.00027 -0.00378 -0.00062 -0.00469 28 10 C 1S 0.00109 -0.00180 0.00827 -0.01675 0.01081 29 1PX -0.09757 0.13753 0.11777 -0.21434 -0.12486 30 1PY 0.02984 -0.04485 -0.03752 0.06905 0.03308 31 1PZ 0.14866 -0.18803 -0.15919 0.29116 0.15289 32 11 C 1S -0.05245 -0.00049 0.05347 0.03131 0.02044 33 1PX -0.09109 0.00157 0.20602 0.10176 0.12232 34 1PY -0.05303 -0.00748 0.08909 0.04003 0.04761 35 1PZ 0.11996 -0.02698 -0.30916 -0.16332 -0.16530 36 12 H 1S 0.00046 -0.00495 -0.00496 0.00419 0.00120 37 13 H 1S -0.00222 0.00185 0.00442 -0.00180 0.00025 38 14 H 1S -0.00693 0.00673 -0.00339 0.01269 0.00258 39 15 S 1S 0.03729 0.13275 -0.11169 0.08315 -0.00631 40 1PX -0.26107 0.30479 -0.06382 0.37497 0.26838 41 1PY -0.16113 0.40311 -0.10814 0.24407 -0.17886 42 1PZ 0.60907 0.26514 -0.28768 -0.03738 -0.01174 43 1D 0 -0.04812 0.09845 -0.04144 0.10543 0.01189 44 1D+1 -0.03573 -0.08008 0.04179 -0.07356 -0.06403 45 1D-1 -0.01835 -0.03601 -0.00558 0.01081 0.02788 46 1D+2 0.01002 0.00282 -0.01063 -0.01116 -0.11270 47 1D-2 0.03543 0.06340 -0.04919 0.04730 0.00784 48 16 O 1S 0.01522 -0.10473 0.02623 -0.01470 0.07775 49 1PX 0.10336 -0.24182 0.11830 -0.26219 -0.04734 50 1PY 0.07338 0.13678 -0.10473 0.04230 -0.13903 51 1PZ -0.26748 -0.14297 0.08240 0.07059 0.00808 52 17 O 1S -0.00705 -0.07929 0.04491 -0.07742 -0.07742 53 1PX 0.16000 0.13082 -0.11686 0.08113 0.12032 54 1PY 0.06149 -0.30103 0.12171 -0.20914 0.00139 55 1PZ -0.30026 -0.03931 0.07805 0.09973 0.08429 56 18 H 1S -0.05482 -0.00593 -0.02599 -0.00937 -0.03333 57 19 H 1S -0.00951 0.00859 0.00753 -0.02123 -0.02147 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13865 0.14012 0.15607 0.16549 1 1 C 1S -0.00149 -0.07141 -0.00465 0.18584 -0.12486 2 1PX 0.04752 -0.03780 0.10437 0.10796 0.03812 3 1PY 0.00363 0.29925 0.06981 -0.33081 0.40284 4 1PZ -0.09679 -0.01120 0.04866 0.05693 0.01896 5 2 C 1S -0.00387 -0.09948 0.14718 0.11643 0.14996 6 1PX -0.06504 -0.13220 0.33923 0.16004 0.32437 7 1PY 0.00415 0.18515 -0.03949 -0.06380 0.08792 8 1PZ 0.10864 -0.07760 0.18694 0.07699 0.16829 9 3 C 1S -0.02535 -0.04199 -0.08046 -0.34411 -0.18132 10 1PX 0.06721 -0.18943 0.37573 0.10405 0.24887 11 1PY 0.01566 0.45514 -0.01810 0.36479 -0.04208 12 1PZ -0.18104 -0.08605 0.16464 0.07949 0.12959 13 4 C 1S 0.00927 0.07771 -0.17468 0.41201 0.24060 14 1PX -0.08861 -0.00174 0.35915 -0.13169 -0.15348 15 1PY 0.02651 0.49408 0.17815 0.25572 -0.19544 16 1PZ 0.16523 -0.00140 0.16001 -0.09036 -0.08575 17 5 C 1S 0.00367 0.07692 0.16521 -0.10141 -0.14435 18 1PX 0.05529 0.04126 0.32311 -0.08948 -0.30062 19 1PY 0.00741 0.20349 0.23386 -0.13349 -0.11269 20 1PZ -0.10319 0.02897 0.18006 -0.04267 -0.15678 21 6 C 1S -0.00070 0.08267 0.01523 -0.17467 0.15481 22 1PX -0.05002 -0.07362 0.13690 0.05344 -0.18535 23 1PY 0.00416 0.28748 0.02765 -0.35424 0.33232 24 1PZ 0.09366 -0.04112 0.06222 0.02316 -0.08915 25 7 H 1S -0.00018 0.10171 -0.12554 -0.02212 -0.11594 26 8 H 1S -0.00250 -0.08951 0.15005 0.07673 0.05600 27 9 H 1S -0.00582 -0.19549 -0.00550 0.00867 -0.16225 28 10 C 1S -0.01270 -0.05260 -0.09634 0.03611 0.03009 29 1PX -0.12186 0.05072 0.14977 0.03467 0.04715 30 1PY 0.03934 0.13341 0.08741 0.07194 -0.01659 31 1PZ 0.14482 -0.05293 0.11276 -0.02830 0.04766 32 11 C 1S 0.01722 0.02587 -0.06194 -0.09167 -0.06280 33 1PX 0.05561 -0.07632 0.13146 0.07258 0.05675 34 1PY 0.02170 0.08277 0.00098 0.00730 -0.06389 35 1PZ -0.07193 0.01796 0.09874 0.04930 -0.00874 36 12 H 1S 0.00651 0.19648 0.00599 -0.03326 0.11715 37 13 H 1S 0.00263 0.08230 0.17097 -0.06274 -0.08011 38 14 H 1S 0.02315 0.13704 0.04159 0.10562 -0.04333 39 15 S 1S 0.00344 0.00130 0.00213 0.00133 0.00011 40 1PX -0.43919 0.01564 -0.00179 -0.00248 -0.00638 41 1PY 0.50948 -0.01622 0.00058 -0.00466 0.00399 42 1PZ -0.12925 0.00696 0.00719 0.00346 -0.00124 43 1D 0 0.04287 -0.00459 0.00037 -0.00320 0.00105 44 1D+1 0.10769 -0.00471 -0.00079 0.00158 0.00317 45 1D-1 -0.05600 0.00241 0.00067 -0.00017 -0.00124 46 1D+2 0.28114 -0.00976 0.00253 -0.00361 0.00151 47 1D-2 0.00600 -0.00321 0.00143 -0.00235 0.00064 48 16 O 1S -0.14982 0.00298 -0.00037 -0.00105 -0.00139 49 1PX -0.01759 -0.00106 0.00013 0.00417 0.00195 50 1PY 0.31748 -0.01135 0.00486 -0.00170 0.00285 51 1PZ 0.10788 -0.00696 -0.00003 -0.00373 0.00134 52 17 O 1S 0.15824 -0.00579 -0.00026 -0.00068 0.00162 53 1PX -0.28686 0.01016 0.00168 0.00322 -0.00179 54 1PY -0.06255 0.00153 -0.00044 0.00239 0.00030 55 1PZ -0.11599 0.00493 -0.00154 -0.00110 -0.00272 56 18 H 1S -0.02227 -0.07811 -0.13350 -0.00520 0.09200 57 19 H 1S -0.02668 -0.14069 0.06406 -0.13386 0.02250 41 42 43 44 45 V V V V V Eigenvalues -- 0.17959 0.18550 0.18986 0.20315 0.20569 1 1 C 1S 0.13060 -0.24342 0.00423 -0.24054 -0.23813 2 1PX 0.13594 -0.16678 0.29635 -0.00263 -0.04982 3 1PY 0.14390 -0.03176 0.10265 -0.04357 -0.07834 4 1PZ 0.06920 -0.07797 0.15318 -0.00315 -0.02550 5 2 C 1S -0.21186 0.19539 -0.24038 0.18118 0.14857 6 1PX -0.04253 -0.12118 0.16022 -0.11391 -0.00438 7 1PY 0.23008 -0.09359 0.08395 -0.00566 -0.25941 8 1PZ -0.02003 -0.07705 0.07597 -0.05359 -0.00219 9 3 C 1S 0.29908 -0.29062 -0.21805 0.05366 -0.04991 10 1PX 0.00088 -0.27643 -0.17515 0.09312 0.16936 11 1PY 0.15243 -0.15103 -0.14834 0.07426 -0.02376 12 1PZ -0.01989 -0.08173 -0.05678 0.02219 0.10303 13 4 C 1S 0.25426 0.23553 -0.06431 -0.16267 -0.06829 14 1PX 0.17374 0.30994 -0.16961 -0.26800 0.03783 15 1PY -0.19460 0.02583 0.06483 0.08951 0.05175 16 1PZ 0.06425 0.10121 -0.07200 -0.10050 0.03424 17 5 C 1S -0.21016 -0.10141 -0.25420 -0.21380 -0.00389 18 1PX 0.16751 0.13605 0.11604 0.29623 0.00983 19 1PY -0.24491 0.00474 -0.04276 -0.14082 0.14682 20 1PZ 0.08389 0.08018 0.05394 0.14044 0.00462 21 6 C 1S 0.23062 0.23825 -0.02659 0.42718 0.06639 22 1PX 0.23737 0.07499 0.32292 0.10364 -0.08309 23 1PY -0.05804 0.03055 0.10138 -0.14510 0.00546 24 1PZ 0.11940 0.03274 0.16253 0.05414 -0.04144 25 7 H 1S 0.18401 -0.03723 0.08122 -0.20163 0.47971 26 8 H 1S 0.00895 0.03710 0.30065 0.20545 0.15243 27 9 H 1S -0.07100 -0.09830 0.14129 -0.15454 0.11551 28 10 C 1S -0.20812 0.27136 0.13963 0.01963 -0.16882 29 1PX 0.06382 -0.20805 -0.21370 0.16750 -0.27467 30 1PY 0.22645 -0.24748 -0.16944 0.02700 0.25433 31 1PZ -0.02698 -0.08393 -0.10856 0.11672 -0.25974 32 11 C 1S -0.18571 -0.16217 0.04662 0.09833 -0.08918 33 1PX 0.25046 0.31494 -0.16788 -0.25189 -0.11649 34 1PY -0.19737 -0.05868 0.03553 0.12139 -0.19954 35 1PZ 0.05107 0.16004 -0.08569 -0.10771 -0.14365 36 12 H 1S -0.12279 0.06087 0.13431 -0.03549 0.13608 37 13 H 1S -0.01809 -0.11533 0.35054 -0.31982 -0.11213 38 14 H 1S -0.12970 0.00345 0.02876 0.09212 -0.11187 39 15 S 1S 0.00258 0.00054 -0.00254 -0.00130 -0.00103 40 1PX -0.01105 -0.01172 0.00241 0.00699 -0.00191 41 1PY 0.00428 -0.00234 -0.00247 -0.00010 -0.00169 42 1PZ 0.00067 0.00613 -0.00187 -0.00093 -0.00312 43 1D 0 0.00353 -0.00169 -0.00181 -0.00160 0.00077 44 1D+1 0.00753 0.00579 -0.00081 -0.00511 0.00556 45 1D-1 -0.00035 -0.00371 0.00189 0.00170 0.00814 46 1D+2 0.00369 -0.00326 -0.00205 0.00010 0.00223 47 1D-2 -0.00479 0.00140 0.00309 0.00099 -0.00118 48 16 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 49 1PX -0.00910 0.01034 0.00551 0.00008 -0.00513 50 1PY 0.00227 0.00408 -0.00089 -0.00235 0.00041 51 1PZ 0.00457 -0.00389 -0.00317 -0.00095 0.00100 52 17 O 1S 0.00144 0.00179 -0.00005 -0.00106 -0.00018 53 1PX 0.00165 0.00061 -0.00153 -0.00076 0.00099 54 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00509 -0.00541 0.00059 0.00281 -0.00203 56 18 H 1S 0.09280 -0.12594 0.08962 0.07535 0.29410 57 19 H 1S -0.06499 -0.01880 -0.01428 0.02310 -0.20631 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21087 0.21236 0.21970 0.22123 1 1 C 1S -0.16366 -0.03215 -0.05038 -0.30306 0.07045 2 1PX -0.00255 -0.00375 -0.15517 -0.00256 0.27477 3 1PY 0.02066 -0.00290 -0.17950 -0.21042 -0.14393 4 1PZ -0.00162 -0.00466 -0.08008 -0.00201 0.13943 5 2 C 1S -0.22580 -0.11070 0.21112 0.24078 0.02695 6 1PX -0.06629 -0.03014 -0.15332 -0.20998 -0.04701 7 1PY -0.36881 -0.16852 0.03662 -0.02106 0.34302 8 1PZ -0.03239 -0.00778 -0.07532 -0.10641 -0.02612 9 3 C 1S 0.16076 0.01197 0.03132 0.14927 0.10700 10 1PX 0.00527 -0.00138 0.01434 0.11335 -0.03900 11 1PY 0.11712 0.19693 0.08335 0.04743 -0.11550 12 1PZ -0.01007 -0.02776 -0.01598 0.05202 -0.01815 13 4 C 1S 0.08181 0.10819 0.04212 0.06758 -0.07101 14 1PX 0.01379 0.02027 0.01129 -0.06376 0.06164 15 1PY -0.11345 0.01765 0.05107 -0.19882 -0.11780 16 1PZ -0.00465 0.01690 0.03398 -0.05480 0.02200 17 5 C 1S -0.18983 -0.16262 -0.10224 -0.05766 -0.13884 18 1PX -0.07657 -0.03501 -0.02564 -0.13056 -0.10557 19 1PY 0.12681 0.16306 0.09211 -0.11512 0.37747 20 1PZ -0.03896 -0.01989 -0.01780 -0.06502 -0.05105 21 6 C 1S 0.03733 0.05380 -0.18756 -0.18334 -0.07085 22 1PX 0.01424 -0.01807 0.20954 0.14588 -0.14685 23 1PY 0.06251 -0.06155 0.09941 0.22088 -0.26062 24 1PZ 0.00804 -0.00785 0.10676 0.07381 -0.07457 25 7 H 1S -0.27336 0.09972 -0.26741 0.16626 0.00418 26 8 H 1S 0.10800 0.01937 -0.07538 0.25438 0.23874 27 9 H 1S 0.47445 0.19590 -0.20538 -0.19032 -0.29967 28 10 C 1S 0.18024 -0.39800 0.07404 -0.19095 0.03948 29 1PX 0.22290 0.05687 0.17517 0.00099 -0.01006 30 1PY 0.22761 -0.36516 -0.02693 0.08258 0.03923 31 1PZ 0.09904 0.11237 0.13775 -0.02729 -0.01147 32 11 C 1S 0.04404 -0.12416 -0.03380 -0.00778 0.09882 33 1PX 0.12150 0.01986 -0.06678 0.09234 0.08043 34 1PY 0.03308 -0.00636 -0.36841 0.27142 -0.01101 35 1PZ 0.08607 -0.01633 -0.15547 0.12467 0.06367 36 12 H 1S 0.27628 0.27206 0.16429 -0.03297 0.43564 37 13 H 1S 0.01346 -0.08827 0.33338 0.33214 -0.19676 38 14 H 1S -0.03769 0.07683 -0.32713 0.24067 -0.11212 39 15 S 1S 0.00206 -0.00102 0.00140 -0.00001 0.00064 40 1PX -0.00072 -0.00082 -0.00556 0.00313 0.00134 41 1PY 0.00201 0.00049 0.00328 -0.00051 0.00202 42 1PZ 0.00315 -0.00185 0.00282 -0.00278 -0.00075 43 1D 0 -0.00277 0.00609 -0.00301 0.00558 0.00051 44 1D+1 -0.00045 0.00086 0.00984 -0.00729 -0.00201 45 1D-1 -0.00663 0.00376 -0.00087 0.00005 -0.00424 46 1D+2 -0.00360 0.00543 -0.00174 0.00373 -0.00006 47 1D-2 -0.00346 0.00136 0.00282 -0.00503 0.00040 48 16 O 1S 0.00112 -0.00293 -0.00076 0.00016 0.00059 49 1PX -0.00036 -0.00219 -0.00011 -0.00441 -0.00163 50 1PY -0.00194 0.00273 0.00187 -0.00120 -0.00089 51 1PZ 0.00215 -0.00153 0.00053 0.00195 0.00225 52 17 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 53 1PX 0.00107 -0.00001 0.00073 0.00008 -0.00111 54 1PY 0.00080 -0.00072 -0.00131 0.00069 -0.00064 55 1PZ 0.00054 -0.00156 -0.00463 0.00314 0.00155 56 18 H 1S -0.13453 0.07392 0.37130 -0.26106 -0.13487 57 19 H 1S -0.28139 0.61437 0.03731 0.06125 -0.05313 51 52 53 54 55 V V V V V Eigenvalues -- 0.22269 0.23446 0.27922 0.28862 0.29451 1 1 C 1S -0.27180 0.00652 -0.00042 0.00034 0.00010 2 1PX 0.31725 -0.09458 -0.00005 0.00001 0.00019 3 1PY -0.04124 0.02373 -0.00024 0.00020 0.00008 4 1PZ 0.16100 -0.04822 0.00025 -0.00047 0.00007 5 2 C 1S -0.10992 0.05277 -0.00039 0.00039 -0.00040 6 1PX -0.10472 0.04257 -0.00055 0.00100 0.00022 7 1PY -0.00922 -0.06870 -0.00024 -0.00008 -0.00009 8 1PZ -0.05260 0.02221 -0.00129 0.00040 -0.00031 9 3 C 1S 0.00869 -0.08022 0.00223 -0.00204 -0.00024 10 1PX -0.12107 0.07235 -0.00175 -0.00092 -0.00184 11 1PY 0.11794 0.06425 0.00301 -0.00012 0.00067 12 1PZ -0.07140 0.04248 0.00465 0.00199 0.00197 13 4 C 1S 0.05841 -0.00865 0.00185 -0.00228 0.00055 14 1PX 0.08179 -0.18765 0.00114 -0.00323 0.00632 15 1PY 0.14049 0.10390 -0.00015 0.00303 0.00239 16 1PZ 0.04725 -0.10254 -0.00287 -0.00158 -0.00604 17 5 C 1S 0.33381 -0.08280 -0.00020 -0.00010 0.00103 18 1PX -0.06566 0.05640 -0.00080 0.00074 -0.00036 19 1PY -0.13548 -0.07492 -0.00075 0.00016 0.00070 20 1PZ -0.03144 0.02732 0.00008 0.00107 0.00105 21 6 C 1S -0.06597 0.06536 -0.00019 0.00036 -0.00022 22 1PX -0.23159 0.08300 -0.00006 0.00026 -0.00040 23 1PY 0.09702 0.01101 0.00031 -0.00036 -0.00001 24 1PZ -0.11679 0.04228 0.00020 0.00002 -0.00022 25 7 H 1S -0.09800 0.16182 0.00250 -0.00299 -0.00073 26 8 H 1S 0.48292 -0.08788 0.00028 -0.00030 0.00004 27 9 H 1S 0.05404 0.02044 0.00025 0.00008 0.00037 28 10 C 1S 0.00424 -0.12348 0.00462 0.00459 0.00629 29 1PX 0.07200 -0.06152 0.01475 0.00534 0.00795 30 1PY -0.09841 -0.03991 0.00268 -0.00346 0.00084 31 1PZ 0.06964 -0.04406 -0.01291 -0.00483 -0.01080 32 11 C 1S 0.05753 0.54529 0.00343 0.01736 -0.02036 33 1PX 0.04600 0.11435 0.00342 0.00928 -0.02673 34 1PY -0.21532 -0.16253 0.00309 0.00270 -0.01687 35 1PZ -0.01187 0.14765 0.00340 -0.01915 0.02454 36 12 H 1S -0.31912 0.00630 -0.00024 0.00034 -0.00049 37 13 H 1S -0.06647 0.01776 0.00022 -0.00017 -0.00007 38 14 H 1S -0.23140 -0.52615 -0.00039 -0.00586 0.00168 39 15 S 1S 0.00193 0.00282 -0.11293 0.00563 -0.07603 40 1PX -0.00204 0.00961 -0.01148 -0.01430 -0.04416 41 1PY 0.00180 0.00691 -0.00953 -0.00535 -0.05969 42 1PZ 0.00113 -0.00811 0.00560 0.03864 -0.01704 43 1D 0 -0.00183 -0.00038 0.23711 0.64332 0.67842 44 1D+1 0.00426 -0.01195 0.20100 0.37904 -0.48705 45 1D-1 -0.00350 -0.01593 0.33962 0.44405 -0.48311 46 1D+2 -0.00154 0.00145 -0.03647 -0.12893 0.08240 47 1D-2 0.00130 0.00417 0.81383 -0.46282 0.04799 48 16 O 1S -0.00088 -0.00092 0.06121 -0.00509 0.05252 49 1PX -0.00046 -0.00547 -0.02400 0.02907 0.06411 50 1PY 0.00085 -0.00383 -0.21586 0.02952 -0.13568 51 1PZ 0.00090 0.00726 -0.05362 -0.04853 0.02833 52 17 O 1S 0.00029 0.00079 0.06246 -0.00406 0.04775 53 1PX 0.00026 -0.00578 -0.19142 0.04701 -0.10271 54 1PY -0.00083 -0.00427 -0.05402 0.02714 0.06274 55 1PZ -0.00097 0.00923 -0.11655 -0.06752 -0.05690 56 18 H 1S 0.05750 -0.41630 -0.00570 -0.01267 0.00622 57 19 H 1S 0.09727 0.08810 -0.00019 -0.00037 -0.00107 56 57 V V Eigenvalues -- 0.29986 0.33106 1 1 C 1S -0.00006 0.00005 2 1PX 0.00015 0.00010 3 1PY 0.00007 0.00010 4 1PZ 0.00026 -0.00009 5 2 C 1S -0.00068 -0.00004 6 1PX -0.00039 0.00034 7 1PY 0.00011 -0.00012 8 1PZ -0.00017 0.00010 9 3 C 1S 0.00030 0.00057 10 1PX -0.00267 0.00000 11 1PY 0.00078 0.00019 12 1PZ 0.00143 0.00105 13 4 C 1S 0.00331 0.00056 14 1PX 0.00089 -0.00042 15 1PY -0.00166 0.00062 16 1PZ 0.00376 -0.00009 17 5 C 1S -0.00032 0.00008 18 1PX -0.00061 0.00010 19 1PY -0.00030 -0.00008 20 1PZ -0.00129 -0.00007 21 6 C 1S -0.00024 0.00002 22 1PX -0.00013 0.00001 23 1PY 0.00028 0.00003 24 1PZ -0.00004 -0.00005 25 7 H 1S -0.00114 0.00090 26 8 H 1S 0.00015 0.00000 27 9 H 1S 0.00040 0.00031 28 10 C 1S 0.01044 0.00994 29 1PX 0.01694 0.01440 30 1PY -0.00528 -0.00403 31 1PZ -0.01610 -0.01950 32 11 C 1S -0.00290 0.00139 33 1PX 0.00341 0.00028 34 1PY -0.01380 0.00132 35 1PZ 0.00655 -0.00045 36 12 H 1S 0.00011 -0.00003 37 13 H 1S 0.00013 0.00000 38 14 H 1S -0.00593 -0.00057 39 15 S 1S -0.02176 0.01280 40 1PX -0.01509 0.15750 41 1PY -0.00402 -0.14639 42 1PZ -0.00788 0.03561 43 1D 0 -0.05254 0.05495 44 1D+1 -0.62851 0.35423 45 1D-1 0.63345 -0.14057 46 1D+2 0.38479 0.82863 47 1D-2 -0.09799 0.00063 48 16 O 1S 0.01084 0.08301 49 1PX 0.06218 0.13165 50 1PY -0.00959 -0.15491 51 1PZ -0.12552 0.01927 52 17 O 1S 0.01616 -0.10330 53 1PX -0.09206 0.18479 54 1PY -0.01578 -0.14401 55 1PZ 0.11259 0.05085 56 18 H 1S 0.00063 -0.00133 57 19 H 1S -0.00146 0.00099 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX -0.06158 1.06686 3 1PY 0.01326 -0.01782 0.98727 4 1PZ -0.03206 0.00195 -0.01006 1.06150 5 2 C 1S 0.31371 0.33559 0.33899 0.17320 1.10996 6 1PX -0.31868 -0.03072 -0.32725 -0.46849 -0.00841 7 1PY -0.35395 -0.32929 -0.22912 -0.16647 0.06828 8 1PZ -0.16193 -0.46623 -0.16837 0.64902 -0.00674 9 3 C 1S -0.00228 -0.01680 -0.00539 -0.01016 0.27548 10 1PX 0.00302 0.00760 0.01115 0.02696 -0.39485 11 1PY -0.00118 -0.01447 0.00448 -0.01132 0.11896 12 1PZ 0.00455 0.03161 0.00797 -0.03193 -0.22020 13 4 C 1S -0.02467 -0.00946 0.01253 -0.01311 -0.00899 14 1PX 0.01573 -0.02151 -0.01529 0.05551 0.00540 15 1PY -0.00076 -0.00263 -0.02151 -0.00706 -0.00963 16 1PZ 0.00936 0.05823 -0.00839 -0.10307 -0.00363 17 5 C 1S 0.00140 -0.00897 0.00440 -0.00269 -0.02110 18 1PX 0.00531 0.00502 -0.02326 0.02074 0.00154 19 1PY -0.01281 0.00469 0.01954 0.00474 -0.01509 20 1PZ 0.00327 0.01957 -0.01123 -0.02230 0.00095 21 6 C 1S 0.26756 0.10461 -0.46470 0.05174 0.00214 22 1PX -0.08680 0.11428 0.14743 -0.12800 -0.00681 23 1PY 0.46767 0.14806 -0.63386 0.07215 -0.00439 24 1PZ -0.04194 -0.12916 0.06956 0.30404 -0.00043 25 7 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.05163 26 8 H 1S 0.57190 -0.68610 0.20648 -0.34793 -0.01779 27 9 H 1S -0.01842 -0.01466 -0.01098 -0.00788 0.56936 28 10 C 1S 0.02354 0.01659 0.02233 0.02480 -0.01893 29 1PX -0.02281 -0.06895 -0.02364 0.08824 0.02093 30 1PY -0.01522 0.00304 -0.01586 -0.04653 -0.00711 31 1PZ -0.00741 0.07017 -0.00560 -0.15369 0.01322 32 11 C 1S 0.00416 0.00139 0.00036 0.00106 0.01972 33 1PX -0.00683 0.00451 0.00267 -0.01219 -0.03156 34 1PY 0.00385 0.00327 -0.00125 -0.00158 0.01059 35 1PZ -0.00305 -0.01425 0.00055 0.02280 -0.00116 36 12 H 1S 0.04762 0.01756 -0.07091 0.00732 0.00865 37 13 H 1S -0.01998 -0.00605 0.02576 -0.00274 0.03964 38 14 H 1S -0.00131 -0.00104 -0.00156 -0.00063 -0.00591 39 15 S 1S -0.00020 0.00348 0.00037 -0.00739 0.00226 40 1PX 0.00012 -0.01495 -0.00020 0.03005 -0.00210 41 1PY 0.00004 -0.02065 -0.00067 0.04103 -0.00003 42 1PZ 0.00052 0.02221 0.00116 -0.04183 -0.00213 43 1D 0 -0.00007 -0.00025 0.00009 0.00036 0.00044 44 1D+1 -0.00014 -0.00416 -0.00026 0.00770 0.00038 45 1D-1 -0.00002 0.00333 0.00008 -0.00693 0.00065 46 1D+2 -0.00009 0.00374 -0.00015 -0.00789 0.00112 47 1D-2 0.00021 0.00368 0.00037 -0.00664 -0.00042 48 16 O 1S 0.00019 0.01035 0.00044 -0.02029 0.00089 49 1PX 0.00069 -0.00621 0.00025 0.01410 -0.00589 50 1PY 0.00040 0.00354 0.00040 -0.00630 -0.00018 51 1PZ -0.00038 0.00664 -0.00011 -0.01520 0.00505 52 17 O 1S 0.00000 -0.00053 -0.00016 0.00092 0.00037 53 1PX -0.00010 0.01046 0.00068 -0.02035 -0.00055 54 1PY -0.00008 0.01072 0.00008 -0.02152 0.00028 55 1PZ -0.00018 -0.01219 -0.00051 0.02310 0.00137 56 18 H 1S -0.00204 -0.00703 0.00241 0.01098 0.00436 57 19 H 1S 0.00406 0.00404 0.00159 0.00334 -0.01832 6 7 8 9 10 6 1PX 0.96137 7 1PY -0.01267 1.05512 8 1PZ 0.00562 -0.00504 0.94332 9 3 C 1S 0.40871 -0.14101 0.22369 1.08699 10 1PX -0.40603 0.17540 -0.37791 -0.01381 0.99506 11 1PY 0.16312 0.03812 0.08621 -0.01132 -0.00748 12 1PZ -0.40144 0.09693 0.13249 0.01259 -0.04878 13 4 C 1S -0.01651 0.01339 -0.00837 0.28289 0.08595 14 1PX 0.00433 0.00732 0.01057 -0.10793 0.12074 15 1PY -0.02284 0.01664 -0.00919 0.46475 0.13886 16 1PZ -0.00172 0.00876 -0.01207 -0.02174 -0.12739 17 5 C 1S -0.00478 0.01341 -0.00129 -0.01164 -0.00046 18 1PX -0.07417 -0.00326 0.10638 -0.01339 0.00787 19 1PY -0.00829 0.00655 -0.00241 -0.02418 -0.01458 20 1PZ 0.10976 -0.00248 -0.23138 -0.00884 -0.00882 21 6 C 1S -0.00123 0.01136 -0.00038 -0.02494 0.01486 22 1PX 0.01051 -0.00984 -0.01118 -0.00198 -0.03115 23 1PY 0.01575 0.01811 0.00798 -0.01672 0.02138 24 1PZ -0.00690 -0.00654 0.02951 -0.01082 0.04750 25 7 H 1S 0.06512 -0.01256 0.02039 -0.01392 -0.01195 26 8 H 1S 0.00424 0.01425 0.00138 0.05014 -0.06147 27 9 H 1S -0.14363 0.78270 -0.07461 -0.01692 0.02679 28 10 C 1S -0.00664 -0.01133 -0.01188 0.31519 0.34706 29 1PX 0.02550 -0.00896 -0.01923 -0.35061 -0.04599 30 1PY 0.00384 -0.00566 0.01956 -0.35379 -0.40498 31 1PZ -0.00916 -0.00501 0.04314 -0.11058 -0.36917 32 11 C 1S 0.03068 -0.01138 0.00673 -0.01347 -0.00572 33 1PX -0.02788 0.01580 -0.05161 0.01635 -0.00248 34 1PY 0.01931 -0.00364 -0.00579 -0.02584 0.00265 35 1PZ -0.02715 0.00030 0.05055 -0.00012 0.01906 36 12 H 1S 0.00228 -0.00356 0.00046 0.04010 0.01194 37 13 H 1S -0.03434 -0.03881 -0.01772 0.00585 -0.00546 38 14 H 1S -0.00926 0.00446 -0.00346 0.05045 0.01593 39 15 S 1S -0.00699 -0.00106 0.02188 -0.00045 -0.00495 40 1PX -0.00215 0.00129 -0.00411 0.00315 0.03340 41 1PY 0.00341 0.00033 -0.00862 0.00534 0.06318 42 1PZ 0.00706 0.00002 -0.01969 -0.00280 -0.04862 43 1D 0 -0.00315 -0.00006 0.00750 0.00031 -0.00072 44 1D+1 0.00043 -0.00013 0.00042 0.00027 0.00906 45 1D-1 -0.00300 -0.00029 0.00861 -0.00044 -0.01135 46 1D+2 -0.00079 -0.00046 0.00543 -0.00299 -0.01284 47 1D-2 -0.00277 0.00022 0.00396 0.00294 -0.00678 48 16 O 1S -0.00226 -0.00061 0.00891 -0.00129 -0.03019 49 1PX 0.00890 0.00275 -0.03822 0.00840 0.01029 50 1PY -0.00363 0.00030 0.00695 0.00748 -0.00632 51 1PZ -0.01357 -0.00154 0.04362 -0.00100 -0.02387 52 17 O 1S 0.00119 -0.00015 -0.00110 0.00018 0.00233 53 1PX -0.00365 0.00003 0.00594 -0.00153 -0.02393 54 1PY -0.00055 -0.00028 0.00290 -0.00202 -0.02956 55 1PZ -0.00591 -0.00022 0.01559 0.00028 0.02535 56 18 H 1S 0.00362 -0.00290 0.00742 -0.01459 0.00768 57 19 H 1S -0.01958 0.00815 -0.00377 -0.01223 -0.01809 11 12 13 14 15 11 1PY 0.97834 12 1PZ 0.00806 1.08231 13 4 C 1S -0.46568 0.06603 1.08876 14 1PX 0.15468 -0.14074 -0.01596 0.90552 15 1PY -0.61281 0.09159 0.00352 -0.00241 0.92933 16 1PZ 0.04397 0.34333 0.01260 0.04192 0.00572 17 5 C 1S 0.01700 -0.00378 0.27352 -0.31100 -0.30243 18 1PX 0.02286 -0.01265 0.31506 -0.19600 -0.32300 19 1PY 0.03140 -0.01390 0.32561 -0.32893 -0.22878 20 1PZ 0.01559 0.01902 0.17392 -0.27159 -0.17244 21 6 C 1S 0.00874 0.00857 -0.00141 0.00013 0.00148 22 1PX 0.00782 0.05162 -0.01417 0.01926 0.02117 23 1PY -0.00796 0.01307 -0.00458 -0.00604 0.00802 24 1PZ 0.01087 -0.10895 -0.00983 -0.01977 0.00462 25 7 H 1S -0.02412 -0.00598 -0.01516 0.01397 -0.01749 26 8 H 1S 0.01785 -0.03537 0.00660 -0.00546 -0.00031 27 9 H 1S 0.00002 0.01404 0.04041 -0.01217 0.05804 28 10 C 1S 0.33933 0.10107 -0.01041 0.00723 -0.01085 29 1PX -0.37987 -0.46166 0.00586 0.02443 0.02211 30 1PY -0.22700 -0.01831 0.02077 -0.02998 0.01625 31 1PZ -0.07630 0.56373 -0.01174 -0.02951 -0.01711 32 11 C 1S 0.01774 -0.00493 0.31393 0.45804 -0.14866 33 1PX -0.03189 0.02562 -0.46215 -0.32994 0.23864 34 1PY 0.03148 0.00479 0.16245 0.25811 0.05939 35 1PZ -0.00560 -0.04583 -0.15330 -0.43615 0.02542 36 12 H 1S -0.05779 0.01002 -0.01412 0.01811 0.00345 37 13 H 1S -0.00080 -0.00375 0.05056 -0.04830 -0.04610 38 14 H 1S -0.06755 0.00889 -0.00500 -0.01296 -0.01676 39 15 S 1S 0.00349 0.01328 -0.00580 -0.04059 -0.00690 40 1PX 0.00255 -0.06006 -0.01289 -0.03054 -0.00567 41 1PY -0.00593 -0.10725 0.00187 0.00687 0.00482 42 1PZ 0.00816 0.09291 0.00517 0.05128 0.01120 43 1D 0 0.00237 0.00237 -0.00471 -0.01821 -0.00205 44 1D+1 -0.00258 -0.01887 0.00050 -0.00945 -0.00228 45 1D-1 0.00197 0.01967 -0.00156 -0.01666 -0.00355 46 1D+2 -0.00140 0.01964 0.00374 0.00754 0.00021 47 1D-2 0.00463 0.01793 -0.00161 -0.00640 -0.00177 48 16 O 1S 0.00660 0.05921 -0.00249 -0.00522 -0.00201 49 1PX -0.00013 -0.02298 0.01266 0.04643 0.00576 50 1PY 0.00746 0.02028 0.00503 -0.00823 -0.00238 51 1PZ 0.00518 0.04776 -0.00825 -0.06191 -0.01371 52 17 O 1S -0.00203 -0.00449 0.00483 0.00962 0.00105 53 1PX 0.00526 0.04486 -0.01055 -0.00837 0.00161 54 1PY -0.00092 0.05044 0.00288 0.01430 0.00033 55 1PZ -0.00130 -0.04868 -0.00465 -0.04997 -0.01088 56 18 H 1S 0.01758 -0.02796 -0.00589 -0.02335 0.01161 57 19 H 1S -0.00819 -0.01445 0.05113 -0.01686 0.06801 16 17 18 19 20 16 1PZ 0.87186 17 5 C 1S -0.17748 1.11340 18 1PX -0.29108 0.02416 1.01336 19 1PY -0.18924 -0.06220 -0.01874 1.07767 20 1PZ 0.19631 0.00726 -0.03327 -0.01062 1.05537 21 6 C 1S 0.00280 0.31378 -0.42432 0.16746 -0.21146 22 1PX -0.01191 0.43529 -0.26118 0.19659 -0.57215 23 1PY -0.00270 -0.14371 0.19412 0.04934 0.09300 24 1PZ 0.04191 0.21745 -0.57347 0.09478 0.59763 25 7 H 1S -0.02011 0.00351 0.00319 0.00443 0.00123 26 8 H 1S -0.00452 0.03949 -0.04684 0.01824 -0.02257 27 9 H 1S -0.00045 0.00789 0.00001 0.00269 -0.00025 28 10 C 1S -0.01443 0.02066 0.02295 0.02402 0.00720 29 1PX -0.04417 -0.02437 -0.00965 -0.02884 -0.04586 30 1PY 0.01855 -0.02181 -0.02820 -0.02098 0.00139 31 1PZ 0.05232 0.00127 -0.02126 0.00349 0.04756 32 11 C 1S 0.11810 -0.02084 -0.01760 0.00192 -0.00612 33 1PX -0.51888 0.02582 0.01282 0.02554 0.02983 34 1PY -0.02909 0.01990 -0.00319 -0.00150 0.00605 35 1PZ 0.54212 0.00926 0.02528 0.01293 -0.02871 36 12 H 1S 0.01276 0.56826 0.16817 -0.77523 0.08124 37 13 H 1S -0.02874 -0.02009 0.01659 -0.00986 0.00834 38 14 H 1S 0.00698 -0.01888 -0.01329 -0.01601 -0.00694 39 15 S 1S 0.08094 0.00229 -0.00204 0.00337 0.01259 40 1PX 0.03292 -0.00417 0.00795 -0.00357 -0.02634 41 1PY -0.01011 -0.00259 0.00872 -0.00361 -0.02656 42 1PZ -0.09950 0.00741 -0.01211 0.00526 0.04278 43 1D 0 0.02832 0.00096 0.00095 0.00087 0.00065 44 1D+1 0.01623 -0.00131 0.00231 -0.00101 -0.00761 45 1D-1 0.03200 0.00014 -0.00011 0.00057 0.00111 46 1D+2 -0.00269 0.00031 -0.00154 0.00008 0.00324 47 1D-2 0.01129 0.00067 -0.00222 0.00092 0.00688 48 16 O 1S 0.00707 0.00119 -0.00261 0.00173 0.00892 49 1PX -0.08115 -0.00201 0.00062 -0.00324 -0.00798 50 1PY 0.02257 0.00037 -0.00218 0.00000 0.00524 51 1PZ 0.12230 -0.00026 0.00100 0.00172 -0.00126 52 17 O 1S -0.00946 -0.00035 -0.00004 -0.00055 -0.00143 53 1PX -0.00383 0.00348 -0.00512 0.00369 0.02052 54 1PY -0.02322 0.00086 -0.00449 0.00091 0.01110 55 1PZ 0.09543 -0.00402 0.00504 -0.00268 -0.01918 56 18 H 1S 0.04283 0.04982 0.05527 0.04035 0.00935 57 19 H 1S 0.00626 -0.00819 -0.00885 -0.01159 -0.00470 21 22 23 24 25 21 6 C 1S 1.10838 22 1PX -0.05069 0.99898 23 1PY -0.03949 0.03976 1.00230 24 1PZ -0.02646 0.03619 0.02006 0.94545 25 7 H 1S -0.00227 -0.00463 -0.00289 0.00945 0.85241 26 8 H 1S -0.01802 0.00066 -0.01972 0.00088 0.01087 27 9 H 1S 0.04822 -0.01135 0.07230 -0.00687 0.00435 28 10 C 1S 0.00401 -0.00215 0.00040 0.00805 0.55933 29 1PX -0.00488 -0.01450 -0.00185 0.02813 0.61329 30 1PY -0.00632 0.00586 -0.00329 -0.01560 -0.16664 31 1PZ -0.00155 0.01730 -0.00088 -0.03698 0.49722 32 11 C 1S 0.02299 0.01818 -0.00852 0.03589 0.00304 33 1PX -0.02794 -0.07580 0.01303 0.06650 -0.00266 34 1PY 0.00286 -0.01098 -0.00093 0.03833 0.01360 35 1PZ -0.00742 0.06906 0.00329 -0.15989 0.00393 36 12 H 1S -0.01507 -0.01200 -0.00209 -0.00473 -0.00247 37 13 H 1S 0.57050 -0.54100 -0.52130 -0.27330 0.00041 38 14 H 1S 0.00471 0.00719 0.00016 -0.00020 0.00051 39 15 S 1S 0.00022 0.01711 -0.00018 -0.03406 0.00505 40 1PX 0.00004 0.00157 0.00027 -0.00337 0.00542 41 1PY 0.00011 -0.00444 0.00017 0.00993 0.03020 42 1PZ -0.00124 -0.02137 0.00013 0.03766 -0.01895 43 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00077 44 1D+1 0.00015 0.00251 -0.00011 -0.00444 0.00525 45 1D-1 0.00011 0.00668 -0.00008 -0.01313 -0.00657 46 1D+2 0.00008 0.00110 -0.00011 -0.00151 -0.00332 47 1D-2 0.00009 0.00303 0.00011 -0.00630 -0.00362 48 16 O 1S -0.00009 0.00258 -0.00012 -0.00553 -0.00458 49 1PX 0.00037 -0.01820 0.00037 0.03659 0.00092 50 1PY 0.00026 0.00493 0.00005 -0.00946 0.01001 51 1PZ 0.00057 0.02760 -0.00035 -0.05300 0.01229 52 17 O 1S 0.00016 -0.00104 -0.00007 0.00288 0.00241 53 1PX -0.00071 0.00035 0.00026 -0.00362 -0.01064 54 1PY -0.00003 -0.00191 -0.00010 0.00387 -0.00881 55 1PZ 0.00075 0.01869 -0.00021 -0.03485 0.01090 56 18 H 1S -0.00611 -0.00174 0.00145 -0.01836 0.04287 57 19 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00804 26 27 28 29 30 26 8 H 1S 0.84552 27 9 H 1S -0.01429 0.85669 28 10 C 1S -0.00659 -0.01189 1.13751 29 1PX 0.00743 0.00806 0.02478 0.96634 30 1PY 0.00556 0.01020 0.04825 -0.02240 1.06752 31 1PZ 0.00347 -0.00326 0.03907 0.13268 -0.06535 32 11 C 1S 0.00514 -0.00776 -0.02337 -0.03055 0.01841 33 1PX -0.00774 0.01133 -0.01418 -0.09526 0.03112 34 1PY 0.00118 -0.00586 -0.02088 -0.04444 0.01606 35 1PZ 0.00004 0.00075 0.01120 0.13528 -0.05924 36 12 H 1S -0.01187 0.01116 -0.00654 0.00779 0.00674 37 13 H 1S -0.01126 -0.01430 0.00550 -0.00661 -0.00398 38 14 H 1S -0.00016 0.00903 0.00983 0.01074 -0.00590 39 15 S 1S 0.00056 -0.00058 0.01089 0.05909 -0.02222 40 1PX -0.00063 0.00021 0.00328 0.00487 -0.00302 41 1PY -0.00021 0.00097 0.02830 0.01468 -0.00229 42 1PZ -0.00069 -0.00094 -0.02220 -0.06387 0.02534 43 1D 0 0.00006 -0.00021 0.00167 0.02180 -0.01063 44 1D+1 0.00016 0.00020 0.00390 0.00341 -0.00065 45 1D-1 0.00020 -0.00035 -0.00314 0.01664 -0.00769 46 1D+2 0.00031 -0.00003 -0.00206 0.00997 -0.00416 47 1D-2 -0.00016 -0.00038 -0.00208 0.01255 -0.00755 48 16 O 1S 0.00020 -0.00051 -0.00928 0.02949 -0.01452 49 1PX -0.00140 -0.00018 -0.03929 -0.11990 0.05419 50 1PY -0.00012 -0.00042 0.02073 0.07006 -0.01286 51 1PZ 0.00113 -0.00091 0.02600 0.15484 -0.06297 52 17 O 1S 0.00011 0.00015 0.00165 -0.00293 0.00132 53 1PX -0.00014 -0.00049 -0.00517 0.00612 -0.00187 54 1PY 0.00020 -0.00002 -0.00991 -0.00807 0.00191 55 1PZ 0.00037 0.00001 0.00805 0.04011 -0.01705 56 18 H 1S 0.00082 -0.00294 0.00273 0.01561 -0.01666 57 19 H 1S -0.00373 0.01978 0.55479 -0.11458 0.77321 31 32 33 34 35 31 1PZ 0.91763 32 11 C 1S 0.02290 1.12852 33 1PX 0.10852 0.06680 1.08290 34 1PY 0.04706 -0.01293 0.03993 1.17445 35 1PZ -0.22853 -0.00974 -0.03891 0.00713 1.15760 36 12 H 1S -0.00234 -0.01000 0.01205 -0.00586 -0.00368 37 13 H 1S 0.00052 -0.00759 0.01229 -0.00105 0.00396 38 14 H 1S -0.00547 0.54953 0.16718 -0.79242 -0.00477 39 15 S 1S -0.08669 0.00963 0.04400 0.02680 -0.07138 40 1PX -0.00868 -0.06332 -0.09444 -0.06353 0.18052 41 1PY -0.00491 -0.04586 -0.09156 -0.02122 0.14930 42 1PZ 0.05773 0.09606 0.17309 0.09983 -0.21195 43 1D 0 -0.03035 -0.00084 0.00668 0.00884 0.01041 44 1D+1 0.00276 -0.02120 -0.03376 -0.02328 0.04193 45 1D-1 -0.03186 -0.01116 -0.01284 -0.00346 0.00933 46 1D+2 -0.01054 0.00799 0.01003 0.01665 -0.02844 47 1D-2 -0.02400 0.01162 0.02495 0.01049 -0.04113 48 16 O 1S -0.04744 0.00576 0.01833 0.00153 -0.03313 49 1PX 0.16411 0.01793 0.01103 0.00045 -0.01857 50 1PY -0.08649 0.01491 0.02994 0.02562 -0.04549 51 1PZ -0.20572 -0.03519 -0.03475 -0.02296 0.00747 52 17 O 1S 0.00812 -0.00026 -0.00370 0.00189 -0.00689 53 1PX -0.01962 0.02983 0.05046 0.02363 -0.05417 54 1PY 0.00761 0.02016 0.02667 0.00495 -0.06222 55 1PZ -0.05010 -0.05177 -0.06764 -0.04615 0.08040 56 18 H 1S -0.01259 0.55012 0.45212 0.46140 0.47553 57 19 H 1S -0.22069 0.00842 0.00565 0.00553 0.00087 36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S -0.01474 0.85873 38 14 H 1S 0.01838 -0.00414 0.82329 39 15 S 1S -0.00061 0.00057 0.00029 1.88047 40 1PX -0.00107 -0.00078 -0.00339 -0.14690 0.80205 41 1PY 0.00017 -0.00089 -0.01820 -0.16435 0.06075 42 1PZ 0.00150 0.00189 0.00549 -0.15689 0.03570 43 1D 0 -0.00021 0.00021 -0.00590 0.09422 -0.07394 44 1D+1 -0.00025 -0.00030 0.00117 -0.02701 0.06196 45 1D-1 -0.00053 0.00008 -0.00449 0.03316 -0.02104 46 1D+2 0.00000 -0.00004 -0.00688 -0.00497 0.07126 47 1D-2 -0.00017 0.00021 -0.00008 0.15346 -0.05444 48 16 O 1S -0.00046 0.00041 0.00502 0.05189 -0.10915 49 1PX 0.00116 -0.00061 0.00716 0.13720 0.39232 50 1PY -0.00015 0.00003 -0.01423 -0.14135 0.29678 51 1PZ -0.00226 -0.00014 -0.00060 0.03049 -0.02141 52 17 O 1S 0.00014 -0.00019 0.00019 0.06717 0.32784 53 1PX 0.00025 0.00115 0.00192 -0.14879 -0.46100 54 1PY 0.00007 0.00021 0.00629 0.13389 0.38104 55 1PZ -0.00146 -0.00103 -0.00007 -0.00655 -0.37178 56 18 H 1S 0.00380 0.01036 0.01839 0.00041 -0.00782 57 19 H 1S 0.00930 -0.00081 0.00396 0.00534 -0.00481 41 42 43 44 45 41 1PY 0.82759 42 1PZ 0.03405 0.81838 43 1D 0 -0.08239 -0.02220 0.07277 44 1D+1 0.01705 0.05476 -0.00430 0.05370 45 1D-1 0.01229 0.01411 0.00919 -0.03958 0.04772 46 1D+2 -0.06768 0.01412 0.00044 0.01438 0.00166 47 1D-2 -0.06050 -0.07150 0.11013 -0.02982 0.03318 48 16 O 1S 0.32591 0.03467 -0.06598 0.00547 -0.01071 49 1PX 0.41308 0.00051 0.00848 -0.04428 0.01412 50 1PY -0.57101 -0.13832 0.20344 -0.01415 0.01278 51 1PZ -0.04561 0.57885 0.00868 -0.15389 0.23791 52 17 O 1S -0.10326 0.11875 -0.05295 0.04553 -0.02387 53 1PX 0.25040 -0.42664 0.12544 -0.17339 0.13338 54 1PY 0.42808 0.15173 0.04249 0.07172 0.02722 55 1PZ 0.08205 0.46750 0.19203 0.16050 -0.09077 56 18 H 1S 0.00676 0.06639 0.00877 -0.01165 -0.00953 57 19 H 1S 0.01382 0.00761 -0.00337 -0.00052 -0.00066 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 0.00372 0.20284 48 16 O 1S -0.05019 -0.09100 1.88482 49 1PX -0.27372 0.13304 -0.08239 1.62250 50 1PY 0.06489 0.35152 0.21816 0.14136 1.50545 51 1PZ -0.01045 0.05049 -0.01626 0.05345 0.01895 52 17 O 1S 0.04767 -0.08515 0.04256 -0.06757 -0.07502 53 1PX -0.03581 0.30145 -0.06491 0.06172 0.06686 54 1PY 0.27662 0.17017 -0.07690 -0.26400 0.10470 55 1PZ -0.09555 0.17832 -0.05429 0.08064 0.11895 56 18 H 1S 0.00067 -0.00095 -0.00354 0.01257 0.00385 57 19 H 1S -0.00229 -0.00414 0.00146 -0.00822 0.00554 51 52 53 54 55 51 1PZ 1.62607 52 17 O 1S -0.04432 1.87488 53 1PX 0.16100 0.23087 1.49510 54 1PY -0.05428 -0.09844 0.12713 1.62533 55 1PZ -0.22066 0.07410 -0.02046 0.02692 1.63786 56 18 H 1S -0.03784 0.00002 0.00956 -0.00264 -0.02634 57 19 H 1S 0.00529 0.00079 0.00048 -0.00378 -0.00342 56 57 56 18 H 1S 0.82142 57 19 H 1S -0.00043 0.85224 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX 0.00000 1.06686 3 1PY 0.00000 0.00000 0.98727 4 1PZ 0.00000 0.00000 0.00000 1.06150 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10996 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96137 7 1PY 0.00000 1.05512 8 1PZ 0.00000 0.00000 0.94332 9 3 C 1S 0.00000 0.00000 0.00000 1.08699 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99506 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97834 12 1PZ 0.00000 1.08231 13 4 C 1S 0.00000 0.00000 1.08876 14 1PX 0.00000 0.00000 0.00000 0.90552 15 1PY 0.00000 0.00000 0.00000 0.00000 0.92933 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.87186 17 5 C 1S 0.00000 1.11340 18 1PX 0.00000 0.00000 1.01336 19 1PY 0.00000 0.00000 0.00000 1.07767 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05537 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10838 22 1PX 0.00000 0.99898 23 1PY 0.00000 0.00000 1.00230 24 1PZ 0.00000 0.00000 0.00000 0.94545 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85241 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84552 27 9 H 1S 0.00000 0.85669 28 10 C 1S 0.00000 0.00000 1.13751 29 1PX 0.00000 0.00000 0.00000 0.96634 30 1PY 0.00000 0.00000 0.00000 0.00000 1.06752 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.91763 32 11 C 1S 0.00000 1.12852 33 1PX 0.00000 0.00000 1.08290 34 1PY 0.00000 0.00000 0.00000 1.17445 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.15760 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S 0.00000 0.85873 38 14 H 1S 0.00000 0.00000 0.82329 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80205 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82759 42 1PZ 0.00000 0.81838 43 1D 0 0.00000 0.00000 0.07277 44 1D+1 0.00000 0.00000 0.00000 0.05370 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 0.00000 0.20284 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62250 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50545 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62607 52 17 O 1S 0.00000 1.87488 53 1PX 0.00000 0.00000 1.49510 54 1PY 0.00000 0.00000 0.00000 1.62533 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63786 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82142 57 19 H 1S 0.00000 0.85224 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06686 3 1PY 0.98727 4 1PZ 1.06150 5 2 C 1S 1.10996 6 1PX 0.96137 7 1PY 1.05512 8 1PZ 0.94332 9 3 C 1S 1.08699 10 1PX 0.99506 11 1PY 0.97834 12 1PZ 1.08231 13 4 C 1S 1.08876 14 1PX 0.90552 15 1PY 0.92933 16 1PZ 0.87186 17 5 C 1S 1.11340 18 1PX 1.01336 19 1PY 1.07767 20 1PZ 1.05537 21 6 C 1S 1.10838 22 1PX 0.99898 23 1PY 1.00230 24 1PZ 0.94545 25 7 H 1S 0.85241 26 8 H 1S 0.84552 27 9 H 1S 0.85669 28 10 C 1S 1.13751 29 1PX 0.96634 30 1PY 1.06752 31 1PZ 0.91763 32 11 C 1S 1.12852 33 1PX 1.08290 34 1PY 1.17445 35 1PZ 1.15760 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82329 39 15 S 1S 1.88047 40 1PX 0.80205 41 1PY 0.82759 42 1PZ 0.81838 43 1D 0 0.07277 44 1D+1 0.05370 45 1D-1 0.04772 46 1D+2 0.09633 47 1D-2 0.20284 48 16 O 1S 1.88482 49 1PX 1.62250 50 1PY 1.50545 51 1PZ 1.62607 52 17 O 1S 1.87488 53 1PX 1.49510 54 1PY 1.62533 55 1PZ 1.63786 56 18 H 1S 0.82142 57 19 H 1S 0.85224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142695 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055099 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856690 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.088992 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543464 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823288 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638837 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.221162 2 C -0.069761 3 C -0.142695 4 C 0.204534 5 C -0.259799 6 C -0.055099 7 H 0.147587 8 H 0.154485 9 H 0.143310 10 C -0.088992 11 C -0.543464 12 H 0.160588 13 H 0.141271 14 H 0.176712 15 S 1.198156 16 O -0.638837 17 O -0.633177 18 H 0.178581 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066677 2 C 0.073549 3 C -0.142695 4 C 0.204534 5 C -0.099211 6 C 0.086172 10 C 0.206356 11 C -0.188172 15 S 1.198156 16 O -0.638837 17 O -0.633177 APT charges: 1 1 C -0.221162 2 C -0.069761 3 C -0.142695 4 C 0.204534 5 C -0.259799 6 C -0.055099 7 H 0.147587 8 H 0.154485 9 H 0.143310 10 C -0.088992 11 C -0.543464 12 H 0.160588 13 H 0.141271 14 H 0.176712 15 S 1.198156 16 O -0.638837 17 O -0.633177 18 H 0.178581 19 H 0.147762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066677 2 C 0.073549 3 C -0.142695 4 C 0.204534 5 C -0.099211 6 C 0.086172 10 C 0.206356 11 C -0.188172 15 S 1.198156 16 O -0.638837 17 O -0.633177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8200 Y= 0.5603 Z= -0.3814 Tot= 2.9003 N-N= 3.373188257981D+02 E-N=-6.031542183739D+02 KE=-3.430482234828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168746 -0.903649 2 O -1.101675 -1.079818 3 O -1.080567 -0.893101 4 O -1.018446 -1.014043 5 O -0.992436 -1.003334 6 O -0.905684 -0.908851 7 O -0.848910 -0.859795 8 O -0.775896 -0.777238 9 O -0.747695 -0.660466 10 O -0.716766 -0.679361 11 O -0.636860 -0.621363 12 O -0.613537 -0.579006 13 O -0.593753 -0.609622 14 O -0.561420 -0.453700 15 O -0.544902 -0.420827 16 O -0.540180 -0.425710 17 O -0.531514 -0.525524 18 O -0.518620 -0.427114 19 O -0.513139 -0.530807 20 O -0.496815 -0.469521 21 O -0.481646 -0.445758 22 O -0.457807 -0.442629 23 O -0.443683 -0.332515 24 O -0.436219 -0.436611 25 O -0.427621 -0.277567 26 O -0.401417 -0.384026 27 O -0.380378 -0.366204 28 O -0.343873 -0.288702 29 O -0.312829 -0.335550 30 V -0.038818 -0.289042 31 V -0.013124 -0.177995 32 V 0.022804 -0.163688 33 V 0.030644 -0.238844 34 V 0.040735 -0.195671 35 V 0.088663 -0.205844 36 V 0.100922 -0.068907 37 V 0.138648 -0.214481 38 V 0.140115 -0.210252 39 V 0.156073 -0.225791 40 V 0.165495 -0.197078 41 V 0.179586 -0.216238 42 V 0.185499 -0.207805 43 V 0.189861 -0.214364 44 V 0.203151 -0.217396 45 V 0.205690 -0.239013 46 V 0.209837 -0.244643 47 V 0.210869 -0.255824 48 V 0.212364 -0.238420 49 V 0.219697 -0.221981 50 V 0.221232 -0.212583 51 V 0.222691 -0.224487 52 V 0.234457 -0.256058 53 V 0.279216 -0.063813 54 V 0.288617 -0.119640 55 V 0.294512 -0.095717 56 V 0.299859 -0.102751 57 V 0.331062 -0.035815 Total kinetic energy from orbitals=-3.430482234828D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.258 -14.940 106.622 18.799 -1.836 37.927 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 -0.000001513 -0.000002250 0.000003175 2 6 0.000000173 -0.000000740 -0.000005027 3 6 -0.000006969 0.000002728 0.000005359 4 6 -0.000034281 0.000016873 -0.000002732 5 6 0.000004060 0.000001741 0.000003618 6 6 0.000000942 0.000002764 -0.000004575 7 1 0.000011777 -0.000001401 -0.000010435 8 1 -0.000000082 0.000000167 -0.000000459 9 1 0.000003506 0.000000353 -0.000006621 10 6 0.000005105 -0.000029718 -0.000011930 11 6 0.000039470 0.000011828 -0.000025328 12 1 -0.000001358 -0.000000360 0.000001832 13 1 -0.000001528 -0.000000488 0.000002589 14 1 -0.000000687 -0.000006128 0.000003159 15 16 -0.000017322 0.000002022 -0.000002707 16 8 -0.000018457 0.000014658 -0.000000977 17 8 0.000029545 -0.000004641 0.000000255 18 1 -0.000014295 -0.000010079 0.000040622 19 1 0.000001913 0.000002671 0.000010181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040622 RMS 0.000012739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040654 RMS 0.000011781 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04666 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01498 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02522 0.02690 0.02820 0.03043 0.03254 Eigenvalues --- 0.03492 0.06194 0.07604 0.07986 0.08866 Eigenvalues --- 0.09862 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13818 0.14800 0.14983 0.16398 Eigenvalues --- 0.19377 0.22345 0.25546 0.26235 0.26446 Eigenvalues --- 0.26660 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30879 0.40267 0.41084 0.43437 0.45177 Eigenvalues --- 0.49217 0.62218 0.64060 0.67297 0.70977 Eigenvalues --- 0.92352 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.69502 -0.31186 0.28432 -0.25504 0.24056 R14 R19 A27 R9 R7 1 0.16515 -0.16042 0.14716 -0.12462 -0.11199 RFO step: Lambda0=8.570738407D-09 Lambda=-1.22992676D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035402 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00000 0.00000 -0.00002 -0.00002 2.55901 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 -0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59003 -0.00001 0.00000 -0.00010 -0.00010 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59239 0.00003 0.00000 0.00002 0.00002 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00001 0.00000 0.00001 0.00001 2.04830 R14 4.17114 0.00000 0.00000 -0.00002 -0.00002 4.17112 R15 3.92536 -0.00001 0.00000 0.00066 0.00066 3.92602 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.04578 0.00001 0.00000 0.00002 0.00002 2.04580 R18 2.05047 0.00001 0.00000 0.00001 0.00001 2.05049 R19 2.74759 0.00001 0.00000 -0.00006 -0.00006 2.74753 R20 2.69824 0.00003 0.00000 0.00004 0.00004 2.69828 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A5 2.11722 0.00000 0.00000 0.00002 0.00002 2.11725 A6 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10293 0.00000 0.00000 0.00006 0.00006 2.10299 A9 2.11024 0.00000 0.00000 -0.00008 -0.00008 2.11016 A10 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16430 0.00000 0.00000 0.00008 0.00008 2.16438 A20 1.67323 0.00002 0.00000 -0.00018 -0.00018 1.67305 A21 2.13112 0.00000 0.00000 0.00010 0.00010 2.13122 A22 1.97836 0.00000 0.00000 -0.00014 -0.00014 1.97823 A23 1.72878 -0.00002 0.00000 0.00025 0.00025 1.72903 A24 2.12643 0.00000 0.00000 -0.00005 -0.00005 2.12638 A25 2.14666 -0.00001 0.00000 -0.00001 -0.00001 2.14664 A26 1.94804 0.00000 0.00000 -0.00007 -0.00007 1.94797 A27 2.24701 -0.00001 0.00000 -0.00004 -0.00004 2.24697 A28 1.87683 0.00002 0.00000 -0.00059 -0.00059 1.87624 A29 2.12853 0.00003 0.00000 -0.00030 -0.00030 2.12823 D1 -0.02038 0.00000 0.00000 -0.00005 -0.00005 -0.02043 D2 3.13302 -0.00001 0.00000 -0.00022 -0.00022 3.13280 D3 3.12316 0.00000 0.00000 0.00003 0.00003 3.12319 D4 -0.00663 0.00000 0.00000 -0.00014 -0.00014 -0.00677 D5 -0.00473 0.00000 0.00000 -0.00012 -0.00012 -0.00484 D6 3.13773 0.00000 0.00000 -0.00014 -0.00014 3.13759 D7 3.13500 0.00000 0.00000 -0.00019 -0.00019 3.13481 D8 -0.00573 0.00000 0.00000 -0.00022 -0.00022 -0.00595 D9 0.02934 0.00000 0.00000 0.00019 0.00019 0.02953 D10 3.03850 -0.00001 0.00000 0.00002 0.00002 3.03852 D11 -3.12357 0.00000 0.00000 0.00035 0.00035 -3.12322 D12 -0.11442 0.00000 0.00000 0.00018 0.00018 -0.11423 D13 -0.01391 0.00001 0.00000 -0.00016 -0.00016 -0.01407 D14 3.00435 0.00001 0.00000 -0.00008 -0.00008 3.00427 D15 -3.02248 0.00001 0.00000 -0.00001 -0.00001 -3.02249 D16 -0.00422 0.00002 0.00000 0.00007 0.00007 -0.00415 D17 2.88263 0.00002 0.00000 0.00096 0.00096 2.88359 D18 -1.92689 0.00003 0.00000 0.00046 0.00046 -1.92643 D19 -0.10218 0.00002 0.00000 0.00067 0.00067 -0.10151 D20 -0.39508 0.00001 0.00000 0.00080 0.00080 -0.39428 D21 1.07859 0.00003 0.00000 0.00030 0.00030 1.07889 D22 2.90330 0.00001 0.00000 0.00050 0.00050 2.90380 D23 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D24 -3.13221 0.00000 0.00000 0.00011 0.00011 -3.13211 D25 -3.02976 -0.00001 0.00000 -0.00007 -0.00007 -3.02983 D26 0.13127 -0.00001 0.00000 0.00003 0.00003 0.13130 D27 -3.04845 -0.00001 0.00000 0.00016 0.00016 -3.04830 D28 0.49564 0.00003 0.00000 0.00058 0.00058 0.49622 D29 -0.03383 0.00000 0.00000 0.00024 0.00024 -0.03359 D30 -2.77291 0.00004 0.00000 0.00066 0.00066 -2.77225 D31 0.01999 0.00000 0.00000 0.00013 0.00013 0.02013 D32 -3.12250 0.00000 0.00000 0.00017 0.00017 -3.12234 D33 3.14131 -0.00001 0.00000 0.00003 0.00003 3.14134 D34 -0.00119 0.00000 0.00000 0.00006 0.00006 -0.00113 D35 -0.98753 -0.00002 0.00000 -0.00093 -0.00093 -0.98846 D36 3.13364 -0.00001 0.00000 -0.00104 -0.00104 3.13260 D37 -1.33187 -0.00001 0.00000 0.00002 0.00002 -1.33185 D38 -1.82074 -0.00001 0.00000 0.00032 0.00032 -1.82041 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-5.721097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3706 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,16) 2.2073 -DE/DX = 0.0 ! ! R15 R(10,16) 2.0772 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,16) 1.454 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1827 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9396 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6892 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3079 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9997 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1582 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4888 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9076 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5125 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6111 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.002 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3789 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6463 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5297 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0054 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.8688 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.1041 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3519 -DE/DX = 0.0 ! ! A23 A(16,10,19) 99.0518 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.8355 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.9944 -DE/DX = 0.0 ! ! A26 A(14,11,18) 111.6147 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.744 -DE/DX = 0.0 ! ! A28 A(7,16,15) 107.5343 -DE/DX = 0.0 ! ! A29 A(10,16,15) 121.9557 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1675 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5088 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9437 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.38 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2709 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7789 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6222 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.328 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6813 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.093 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9672 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5555 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7968 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1366 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1753 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2419 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.1624 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -110.4027 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -5.8544 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.6364 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 61.7985 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.3468 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5759 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4627 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5922 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.521 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6635 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.3983 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9381 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.8763 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1455 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9063 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9836 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0681 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) -56.5812 -DE/DX = 0.0 ! ! D36 D(19,10,16,15) 179.5445 -DE/DX = 0.0 ! ! D37 D(17,15,16,7) -76.3104 -DE/DX = 0.0 ! ! D38 D(17,15,16,10) -104.3206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010593 0.271316 -0.592889 2 6 0 -2.130532 1.197245 -0.143497 3 6 0 -0.885385 0.815560 0.513556 4 6 0 -0.584523 -0.606270 0.646388 5 6 0 -1.565406 -1.555319 0.124843 6 6 0 -2.718567 -1.139808 -0.450994 7 1 0 0.866769 1.593437 1.533326 8 1 0 -3.947677 0.552540 -1.068082 9 1 0 -2.328204 2.264715 -0.248028 10 6 0 0.042772 1.766045 0.850609 11 6 0 0.631739 -1.044025 1.105733 12 1 0 -1.336668 -2.614424 0.236423 13 1 0 -3.457519 -1.849290 -0.823868 14 1 0 0.889856 -2.095189 1.125941 15 16 0 1.983856 -0.168529 -0.603823 16 8 0 1.459613 1.186701 -0.553573 17 8 0 3.254619 -0.651843 -0.167571 18 1 0 1.247619 -0.468024 1.788579 19 1 0 -0.066750 2.805360 0.563528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354181 0.000000 3 C 2.457017 1.458696 0.000000 4 C 2.862129 2.503343 1.459371 0.000000 5 C 2.437273 2.822761 2.496917 1.461107 0.000000 6 C 1.447993 2.429435 2.848575 2.458262 1.354259 7 H 4.615488 3.457241 2.171421 2.780579 4.220659 8 H 1.087668 2.138345 3.456644 3.948804 3.397257 9 H 2.135000 1.090639 2.182152 3.476055 3.913254 10 C 3.693364 2.456630 1.370585 2.462333 3.760908 11 C 4.228714 3.770147 2.471921 1.371831 2.459881 12 H 3.437627 3.911953 3.470627 2.183226 1.089254 13 H 2.179464 3.391928 3.937766 3.458447 2.136952 14 H 4.875267 4.644818 3.463951 2.149568 2.705914 15 S 5.013791 4.359521 3.232570 2.889847 3.879614 16 O 4.563137 3.613504 2.602984 2.972060 4.138800 17 O 6.347125 5.693817 4.444867 3.924744 4.912679 18 H 4.934611 4.232959 2.796959 2.163436 3.444320 19 H 4.052763 2.710187 2.152200 3.451691 4.631839 6 7 8 9 10 6 C 0.000000 7 H 4.925727 0.000000 8 H 2.180723 5.570429 0.000000 9 H 3.432835 3.719098 2.495341 0.000000 10 C 4.214635 1.083913 4.591040 2.660301 0.000000 11 C 3.695555 2.682216 5.314654 4.641303 2.882441 12 H 2.134638 4.923737 4.306827 5.002383 4.633421 13 H 1.090160 6.009010 2.463470 4.304879 5.303448 14 H 4.052184 3.711126 5.935144 5.590390 3.962636 15 S 4.804115 2.986606 5.993210 4.963983 3.102540 16 O 4.783341 2.207271 5.468607 3.950067 2.077211 17 O 5.999782 3.692717 7.357617 6.299262 4.147148 18 H 4.604086 2.111829 6.016075 4.939852 2.706013 19 H 4.860632 1.811277 4.774824 2.462741 1.083783 11 12 13 14 15 11 C 0.000000 12 H 2.663922 0.000000 13 H 4.592803 2.491517 0.000000 14 H 1.082580 2.453213 4.770942 0.000000 15 S 2.348892 4.208835 5.699293 2.810861 0.000000 16 O 2.900829 4.784541 5.785196 3.730441 1.453962 17 O 2.941872 5.009476 6.849628 3.057536 1.427847 18 H 1.085064 3.700643 5.556177 1.792972 2.520978 19 H 3.949638 5.576177 5.923508 5.024618 3.796276 16 17 18 19 16 O 0.000000 17 O 2.598324 0.000000 18 H 2.875540 2.808623 0.000000 19 H 2.489529 4.849562 3.734081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010593 0.271316 -0.592889 2 6 0 -2.130532 1.197245 -0.143497 3 6 0 -0.885385 0.815560 0.513556 4 6 0 -0.584523 -0.606270 0.646388 5 6 0 -1.565406 -1.555319 0.124843 6 6 0 -2.718567 -1.139808 -0.450994 7 1 0 0.866769 1.593437 1.533326 8 1 0 -3.947677 0.552540 -1.068082 9 1 0 -2.328204 2.264715 -0.248028 10 6 0 0.042772 1.766045 0.850609 11 6 0 0.631739 -1.044025 1.105733 12 1 0 -1.336668 -2.614424 0.236423 13 1 0 -3.457519 -1.849290 -0.823868 14 1 0 0.889856 -2.095189 1.125941 15 16 0 1.983856 -0.168529 -0.603823 16 8 0 1.459613 1.186701 -0.553573 17 8 0 3.254619 -0.651843 -0.167571 18 1 0 1.247619 -0.468024 1.788579 19 1 0 -0.066750 2.805360 0.563528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112642 0.6909107 0.5919517 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|CD2413|21-Feb-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-3.010593,0.271316,-0 .592889|C,-2.130532,1.197245,-0.143497|C,-0.885385,0.81556,0.513556|C, -0.584523,-0.60627,0.646388|C,-1.565406,-1.555319,0.124843|C,-2.718567 ,-1.139808,-0.450994|H,0.866769,1.593437,1.533326|H,-3.947677,0.55254, -1.068082|H,-2.328204,2.264715,-0.248028|C,0.042772,1.766045,0.850609| C,0.631739,-1.044025,1.105733|H,-1.336668,-2.614424,0.236423|H,-3.4575 19,-1.84929,-0.823868|H,0.889856,-2.095189,1.125941|S,1.983856,-0.1685 29,-0.603823|O,1.459613,1.186701,-0.553573|O,3.254619,-0.651843,-0.167 571|H,1.247619,-0.468024,1.788579|H,-0.06675,2.80536,0.563528||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=7.309e-009|RMSF=1.274e- 005|Dipole=-1.1094693,0.2204528,-0.1500652|Polar=0.,0.,0.,0.,0.,0.|PG= C01 [X(C8H8O2S1)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:33:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\ts-pm6-exo-jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.010593,0.271316,-0.592889 C,0,-2.130532,1.197245,-0.143497 C,0,-0.885385,0.81556,0.513556 C,0,-0.584523,-0.60627,0.646388 C,0,-1.565406,-1.555319,0.124843 C,0,-2.718567,-1.139808,-0.450994 H,0,0.866769,1.593437,1.533326 H,0,-3.947677,0.55254,-1.068082 H,0,-2.328204,2.264715,-0.248028 C,0,0.042772,1.766045,0.850609 C,0,0.631739,-1.044025,1.105733 H,0,-1.336668,-2.614424,0.236423 H,0,-3.457519,-1.84929,-0.823868 H,0,0.889856,-2.095189,1.125941 S,0,1.983856,-0.168529,-0.603823 O,0,1.459613,1.186701,-0.553573 O,0,3.254619,-0.651843,-0.167571 H,0,1.247619,-0.468024,1.788579 H,0,-0.06675,2.80536,0.563528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3706 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,16) 2.2073 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.0772 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1827 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9396 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6892 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3079 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9997 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1582 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4888 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9076 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5125 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6111 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6095 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.002 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3789 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.824 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6463 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0054 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 95.8688 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.1041 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.3519 calculate D2E/DX2 analytically ! ! A23 A(16,10,19) 99.0518 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.8355 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 122.9944 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 111.6147 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.744 calculate D2E/DX2 analytically ! ! A28 A(7,16,15) 107.5343 calculate D2E/DX2 analytically ! ! A29 A(10,16,15) 121.9557 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1675 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5088 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9437 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.38 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2709 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7789 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6222 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.328 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6813 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.093 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9672 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5555 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7968 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1366 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1753 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2419 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.1624 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -110.4027 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.8544 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.6364 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 61.7985 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.3468 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5759 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4627 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5922 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.521 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6635 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 28.3983 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9381 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.8763 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1455 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9063 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9836 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0681 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) -56.5812 calculate D2E/DX2 analytically ! ! D36 D(19,10,16,15) 179.5445 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,7) -76.3104 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,10) -104.3206 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 -3.010593 0.271316 -0.592889 2 6 0 -2.130532 1.197245 -0.143497 3 6 0 -0.885385 0.815560 0.513556 4 6 0 -0.584523 -0.606270 0.646388 5 6 0 -1.565406 -1.555319 0.124843 6 6 0 -2.718567 -1.139808 -0.450994 7 1 0 0.866769 1.593437 1.533326 8 1 0 -3.947677 0.552540 -1.068082 9 1 0 -2.328204 2.264715 -0.248028 10 6 0 0.042772 1.766045 0.850609 11 6 0 0.631739 -1.044025 1.105733 12 1 0 -1.336668 -2.614424 0.236423 13 1 0 -3.457519 -1.849290 -0.823868 14 1 0 0.889856 -2.095189 1.125941 15 16 0 1.983856 -0.168529 -0.603823 16 8 0 1.459613 1.186701 -0.553573 17 8 0 3.254619 -0.651843 -0.167571 18 1 0 1.247619 -0.468024 1.788579 19 1 0 -0.066750 2.805360 0.563528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354181 0.000000 3 C 2.457017 1.458696 0.000000 4 C 2.862129 2.503343 1.459371 0.000000 5 C 2.437273 2.822761 2.496917 1.461107 0.000000 6 C 1.447993 2.429435 2.848575 2.458262 1.354259 7 H 4.615488 3.457241 2.171421 2.780579 4.220659 8 H 1.087668 2.138345 3.456644 3.948804 3.397257 9 H 2.135000 1.090639 2.182152 3.476055 3.913254 10 C 3.693364 2.456630 1.370585 2.462333 3.760908 11 C 4.228714 3.770147 2.471921 1.371831 2.459881 12 H 3.437627 3.911953 3.470627 2.183226 1.089254 13 H 2.179464 3.391928 3.937766 3.458447 2.136952 14 H 4.875267 4.644818 3.463951 2.149568 2.705914 15 S 5.013791 4.359521 3.232570 2.889847 3.879614 16 O 4.563137 3.613504 2.602984 2.972060 4.138800 17 O 6.347125 5.693817 4.444867 3.924744 4.912679 18 H 4.934611 4.232959 2.796959 2.163436 3.444320 19 H 4.052763 2.710187 2.152200 3.451691 4.631839 6 7 8 9 10 6 C 0.000000 7 H 4.925727 0.000000 8 H 2.180723 5.570429 0.000000 9 H 3.432835 3.719098 2.495341 0.000000 10 C 4.214635 1.083913 4.591040 2.660301 0.000000 11 C 3.695555 2.682216 5.314654 4.641303 2.882441 12 H 2.134638 4.923737 4.306827 5.002383 4.633421 13 H 1.090160 6.009010 2.463470 4.304879 5.303448 14 H 4.052184 3.711126 5.935144 5.590390 3.962636 15 S 4.804115 2.986606 5.993210 4.963983 3.102540 16 O 4.783341 2.207271 5.468607 3.950067 2.077211 17 O 5.999782 3.692717 7.357617 6.299262 4.147148 18 H 4.604086 2.111829 6.016075 4.939852 2.706013 19 H 4.860632 1.811277 4.774824 2.462741 1.083783 11 12 13 14 15 11 C 0.000000 12 H 2.663922 0.000000 13 H 4.592803 2.491517 0.000000 14 H 1.082580 2.453213 4.770942 0.000000 15 S 2.348892 4.208835 5.699293 2.810861 0.000000 16 O 2.900829 4.784541 5.785196 3.730441 1.453962 17 O 2.941872 5.009476 6.849628 3.057536 1.427847 18 H 1.085064 3.700643 5.556177 1.792972 2.520978 19 H 3.949638 5.576177 5.923508 5.024618 3.796276 16 17 18 19 16 O 0.000000 17 O 2.598324 0.000000 18 H 2.875540 2.808623 0.000000 19 H 2.489529 4.849562 3.734081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010593 0.271316 -0.592889 2 6 0 -2.130532 1.197245 -0.143497 3 6 0 -0.885385 0.815560 0.513556 4 6 0 -0.584523 -0.606270 0.646388 5 6 0 -1.565406 -1.555319 0.124843 6 6 0 -2.718567 -1.139808 -0.450994 7 1 0 0.866769 1.593437 1.533326 8 1 0 -3.947677 0.552540 -1.068082 9 1 0 -2.328204 2.264715 -0.248028 10 6 0 0.042772 1.766045 0.850609 11 6 0 0.631739 -1.044025 1.105733 12 1 0 -1.336668 -2.614424 0.236423 13 1 0 -3.457519 -1.849290 -0.823868 14 1 0 0.889856 -2.095189 1.125941 15 16 0 1.983856 -0.168529 -0.603823 16 8 0 1.459613 1.186701 -0.553573 17 8 0 3.254619 -0.651843 -0.167571 18 1 0 1.247619 -0.468024 1.788579 19 1 0 -0.066750 2.805360 0.563528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112642 0.6909107 0.5919517 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689196470821 0.512712822761 -1.120397686881 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 -4.026122307902 2.262465153256 -0.271169880572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673135438481 1.541185178537 0.970480344219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104588489900 -1.145684094114 1.221496445903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958188618309 -2.939126904487 0.235919229927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137347143591 -2.153925042936 -0.852254997256 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.637955674004 3.011159876680 2.897566362752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.460028626924 1.044149056149 -2.018382317146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399668375760 4.279691085417 -0.468704842968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.080826989680 3.337341629525 1.607418206487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.193813646671 -1.972921016452 2.089532696413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.525936319376 -4.940545273946 0.446774871834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.533763966711 -3.494651804791 -1.556884739329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.681584208742 -3.959333067285 2.127720282107 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 S15 Shell 15 SPD 6 bf 39 - 47 3.748944374821 -0.318473189306 -1.141059952418 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.758268520669 2.242540297005 -1.046101214241 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 O17 Shell 17 SP 6 bf 52 - 55 6.150338480641 -1.231804138216 -0.316663147495 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.357658110635 -0.884436802804 3.379924627350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.126139716302 5.301362332632 1.064913738532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3188257981 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\ts-pm6-exo-jmol.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) = -0.372772409531E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16875 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10168 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28445 -0.16345 0.35599 0.19448 2 1PX 0.00475 0.10052 -0.04690 0.03779 0.05231 3 1PY -0.00079 -0.01981 0.01452 -0.06049 0.13277 4 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02717 5 2 C 1S 0.01234 0.31331 -0.14642 0.12576 0.39191 6 1PX 0.00714 0.03506 0.00818 -0.14047 0.02510 7 1PY -0.00487 -0.10194 0.05337 -0.09073 0.00510 8 1PZ 0.00258 0.01689 0.00182 -0.06989 0.01300 9 3 C 1S 0.04703 0.38663 -0.09385 -0.29617 0.27746 10 1PX 0.02075 -0.01402 0.05372 -0.17127 -0.05060 11 1PY -0.01162 -0.05883 0.02786 -0.02852 0.20614 12 1PZ 0.00198 -0.02344 0.01597 -0.07350 -0.03554 13 4 C 1S 0.06753 0.38692 -0.10607 -0.27094 -0.31980 14 1PX 0.02937 -0.04238 0.05036 -0.15111 -0.04397 15 1PY 0.00787 0.04434 0.00589 -0.07190 0.19085 16 1PZ -0.00165 -0.03436 0.01766 -0.06423 -0.00618 17 5 C 1S 0.02045 0.31351 -0.15236 0.15298 -0.36893 18 1PX 0.01011 -0.00935 0.02581 -0.16207 -0.04616 19 1PY 0.00878 0.11233 -0.04613 0.01497 -0.01342 20 1PZ 0.00328 -0.00478 0.01083 -0.07969 -0.02223 21 6 C 1S 0.00815 0.29037 -0.16796 0.37550 -0.14891 22 1PX 0.00532 0.08265 -0.03734 0.01593 -0.09563 23 1PY 0.00230 0.06405 -0.03373 0.06207 0.10130 24 1PZ 0.00229 0.04142 -0.01941 0.00851 -0.04710 25 7 H 1S 0.03048 0.07831 0.01717 -0.15474 0.09026 26 8 H 1S 0.00115 0.08086 -0.05039 0.13529 0.07825 27 9 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 28 10 C 1S 0.03901 0.20250 0.00420 -0.35193 0.29789 29 1PX 0.00704 -0.05690 0.03671 0.04904 -0.08985 30 1PY -0.02377 -0.08028 0.00043 0.08842 -0.01654 31 1PZ -0.00395 -0.02785 -0.00591 0.00470 -0.03658 32 11 C 1S 0.09256 0.17711 -0.02938 -0.29956 -0.30793 33 1PX 0.01510 -0.09346 0.01915 0.07319 0.10421 34 1PY 0.02792 0.04497 0.00931 -0.06394 0.01431 35 1PZ -0.02723 -0.03525 0.00459 0.01838 0.03989 36 12 H 1S 0.00778 0.09559 -0.04692 0.04017 -0.16972 37 13 H 1S 0.00148 0.08375 -0.05256 0.14489 -0.06085 38 14 H 1S 0.03376 0.05443 -0.01883 -0.10070 -0.13832 39 15 S 1S 0.62413 -0.03480 0.04132 0.03674 -0.00781 40 1PX 0.15329 -0.15560 -0.28697 0.00752 0.03912 41 1PY 0.12449 0.09550 0.32024 0.08979 0.01914 42 1PZ 0.11742 -0.01002 -0.05759 -0.04701 -0.01499 43 1D 0 -0.05504 0.00333 -0.01129 -0.01132 -0.00328 44 1D+1 0.02965 -0.01634 -0.02716 0.00320 0.00485 45 1D-1 -0.01113 0.00666 0.01366 0.00007 0.00206 46 1D+2 0.00541 -0.02479 -0.07260 -0.01775 0.00298 47 1D-2 -0.07481 0.00618 -0.00813 -0.01074 -0.00622 48 16 O 1S 0.40287 0.17240 0.59213 0.15138 0.03341 49 1PX 0.10513 -0.01917 0.04831 0.06497 -0.01667 50 1PY -0.21445 -0.04580 -0.17582 -0.05219 0.01446 51 1PZ 0.01628 0.01602 -0.00728 -0.04667 0.01550 52 17 O 1S 0.47662 -0.24412 -0.49684 -0.03435 0.04959 53 1PX -0.23620 0.07413 0.13649 0.01028 -0.00387 54 1PY 0.11721 -0.02573 -0.02519 0.01213 0.00987 55 1PZ -0.06831 0.03244 0.05103 -0.00948 -0.00914 56 18 H 1S 0.05527 0.06383 -0.00559 -0.13608 -0.09487 57 19 H 1S 0.00918 0.06776 0.00091 -0.12344 0.14052 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74770 -0.71677 1 1 C 1S -0.25339 0.30968 0.09790 -0.16780 0.18874 2 1PX -0.03506 -0.12677 -0.06209 0.05788 -0.07499 3 1PY -0.20858 -0.13698 -0.22857 -0.06901 0.10492 4 1PZ -0.01926 -0.06662 -0.03094 0.02953 -0.03904 5 2 C 1S -0.29642 -0.17196 -0.28255 0.08112 -0.10918 6 1PX 0.14321 -0.15736 0.06835 0.15535 -0.19428 7 1PY 0.05006 -0.02314 -0.18794 0.05894 -0.06540 8 1PZ 0.07045 -0.08485 0.03767 0.08278 -0.10090 9 3 C 1S 0.10515 -0.20157 0.22716 0.13987 -0.15581 10 1PX 0.14442 0.18319 0.10343 -0.08941 0.12491 11 1PY 0.13549 0.11255 -0.28256 0.08300 -0.05997 12 1PZ 0.06290 0.08338 0.06123 -0.03756 0.06836 13 4 C 1S -0.15302 -0.16658 0.20023 -0.16267 0.13014 14 1PX -0.14889 0.23833 -0.02316 0.05167 -0.10684 15 1PY 0.04233 -0.03090 0.31809 0.09735 -0.10796 16 1PZ -0.06094 0.10570 0.00146 0.00065 -0.07642 17 5 C 1S 0.26838 -0.20909 -0.29717 -0.04859 0.12728 18 1PX -0.17803 -0.11896 -0.02569 -0.16423 0.19338 19 1PY -0.03354 -0.05230 0.20077 -0.04625 0.03844 20 1PZ -0.08745 -0.06513 -0.00818 -0.09061 0.09389 21 6 C 1S 0.30816 0.26574 0.10564 0.14541 -0.19174 22 1PX 0.08560 -0.18384 -0.14764 -0.00130 0.05206 23 1PY -0.16063 0.08739 0.17023 -0.11665 0.12764 24 1PZ 0.04256 -0.09418 -0.07210 -0.00366 0.02521 25 7 H 1S 0.16106 0.18872 -0.07483 -0.11662 0.17106 26 8 H 1S -0.12190 0.19838 0.04966 -0.12428 0.15279 27 9 H 1S -0.12273 -0.06707 -0.24895 0.04958 -0.06185 28 10 C 1S 0.37826 0.26298 -0.15394 -0.11636 0.20963 29 1PX -0.01653 0.09875 -0.03092 -0.14316 0.11422 30 1PY 0.00057 0.04048 -0.18317 -0.06416 0.09310 31 1PZ -0.00077 0.05376 0.00334 -0.01969 0.09786 32 11 C 1S -0.32723 0.32719 -0.16771 0.10092 -0.24094 33 1PX 0.03946 0.09169 -0.07832 0.16438 -0.11446 34 1PY 0.00040 0.01060 0.15467 0.00909 0.03067 35 1PZ 0.01144 0.05285 -0.03181 0.01545 -0.11698 36 12 H 1S 0.11191 -0.08051 -0.25495 -0.02140 0.06553 37 13 H 1S 0.15552 0.17755 0.05648 0.11268 -0.16629 38 14 H 1S -0.14466 0.15788 -0.17706 0.06744 -0.15042 39 15 S 1S -0.03710 0.01416 0.00798 0.41386 0.31702 40 1PX 0.04399 -0.04529 0.00498 -0.07481 -0.00700 41 1PY 0.01864 -0.04694 0.01637 -0.03747 -0.00530 42 1PZ -0.01790 0.06679 -0.02190 0.00018 -0.04355 43 1D 0 -0.00343 0.01120 -0.00361 0.00861 -0.00014 44 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00162 45 1D-1 0.00400 0.00231 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00183 -0.00834 0.00242 47 1D-2 -0.00602 0.00887 -0.00420 0.00766 0.00219 48 16 O 1S 0.05056 -0.04618 -0.03674 -0.41145 -0.30343 49 1PX -0.03128 -0.04684 0.00924 0.08621 0.05592 50 1PY 0.03602 0.02009 -0.03593 -0.24661 -0.16211 51 1PZ 0.03223 0.06669 -0.02040 -0.03967 0.01654 52 17 O 1S 0.06768 -0.04546 0.00979 -0.41211 -0.29642 53 1PX 0.00663 -0.01565 0.00520 -0.19162 -0.15645 54 1PY 0.00847 -0.01255 0.00732 0.05168 0.06861 55 1PZ -0.00958 0.02530 -0.01155 -0.04633 -0.07755 56 18 H 1S -0.12879 0.21036 -0.07590 0.10795 -0.17716 57 19 H 1S 0.17368 0.12866 -0.17565 -0.08338 0.13064 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56142 -0.54490 1 1 C 1S -0.04180 -0.02300 0.19246 0.01159 -0.01724 2 1PX 0.32491 0.00209 -0.13987 0.00306 -0.14041 3 1PY -0.04220 0.31659 0.03653 0.02898 0.02780 4 1PZ 0.16624 0.00445 -0.07116 0.09385 -0.02211 5 2 C 1S -0.00207 0.07560 -0.17456 -0.00557 0.01404 6 1PX -0.00479 -0.25135 0.03377 -0.08440 0.05737 7 1PY -0.27971 0.06208 -0.22370 -0.04686 0.00826 8 1PZ -0.00073 -0.12396 0.01629 0.08634 0.08615 9 3 C 1S -0.09591 -0.01545 0.21246 0.01720 0.06756 10 1PX -0.11844 0.18836 0.11578 -0.07689 -0.14036 11 1PY -0.14145 -0.20239 0.13196 0.00412 -0.14859 12 1PZ -0.05571 0.10843 0.04891 0.23942 0.02328 13 4 C 1S -0.10301 -0.02736 -0.21070 -0.00377 0.03510 14 1PX -0.15028 0.07581 -0.14926 -0.06065 -0.17245 15 1PY 0.07305 0.27013 0.03591 0.01849 0.08694 16 1PZ -0.06411 0.05647 -0.06078 0.23560 0.05460 17 5 C 1S -0.00746 0.07976 0.17718 0.00424 0.00147 18 1PX -0.12530 -0.20466 0.06606 -0.09693 0.06562 19 1PY 0.25002 -0.18310 -0.20863 -0.02374 -0.07560 20 1PZ -0.05743 -0.09871 0.03378 0.08257 0.11039 21 6 C 1S -0.03274 -0.03117 -0.18267 -0.00425 -0.02843 22 1PX 0.27514 0.12696 0.10986 0.00957 -0.16908 23 1PY 0.18983 -0.27656 0.12779 -0.00331 -0.10036 24 1PZ 0.14156 0.06507 0.05642 0.09730 -0.02893 25 7 H 1S 0.18783 0.15693 -0.12327 0.08756 0.08507 26 8 H 1S -0.25651 0.03850 0.20749 -0.01936 0.09040 27 9 H 1S -0.17839 0.10808 -0.25043 -0.03103 0.00005 28 10 C 1S 0.05902 -0.05715 -0.02330 0.05254 -0.03551 29 1PX 0.23425 0.18024 -0.20856 -0.08211 0.13005 30 1PY 0.11898 -0.26775 -0.27720 0.01627 0.03423 31 1PZ 0.09853 0.13170 -0.08001 0.24794 0.06122 32 11 C 1S 0.07084 -0.06160 0.02576 0.06333 -0.01147 33 1PX 0.25888 0.06941 0.28164 -0.06728 0.09025 34 1PY -0.00753 0.30597 -0.17538 0.00283 -0.04059 35 1PZ 0.12393 0.06817 0.11828 0.26241 0.15581 36 12 H 1S -0.17869 0.11340 0.24418 0.01021 0.07238 37 13 H 1S -0.25364 0.03097 -0.21557 -0.02959 0.12425 38 14 H 1S 0.07754 -0.20237 0.17718 0.01989 0.04182 39 15 S 1S -0.00360 -0.03350 -0.02018 -0.07745 -0.01228 40 1PX -0.01567 -0.05020 -0.02921 0.20612 0.31404 41 1PY -0.03584 0.00322 -0.01827 0.30829 -0.12396 42 1PZ 0.10659 0.12520 0.02466 -0.27321 0.02457 43 1D 0 0.01299 0.00986 0.00221 -0.01956 0.00900 44 1D+1 -0.00109 -0.00387 0.00299 -0.01028 0.02041 45 1D-1 0.00619 0.01343 -0.00594 -0.00217 -0.00243 46 1D+2 0.00131 0.00340 -0.00632 -0.03316 0.04816 47 1D-2 0.00734 -0.00049 -0.00742 0.03789 0.02838 48 16 O 1S 0.01704 -0.02840 0.01982 -0.12523 0.22128 49 1PX -0.02634 -0.04998 -0.03852 0.42074 0.07982 50 1PY 0.04989 -0.03391 -0.02357 -0.09001 0.47022 51 1PZ 0.11518 0.14723 -0.01700 -0.27879 0.06456 52 17 O 1S -0.03606 0.03206 0.02092 0.06382 -0.31546 53 1PX -0.04667 0.01051 0.00255 0.27885 -0.38435 54 1PY -0.00606 -0.00710 -0.03698 0.20122 0.17831 55 1PZ 0.05938 0.09078 0.04100 -0.17326 -0.19026 56 18 H 1S 0.18728 0.13682 0.10467 0.11321 0.08592 57 19 H 1S 0.06883 -0.22921 -0.17236 -0.00539 -0.01036 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51314 -0.49682 1 1 C 1S -0.02301 -0.03167 0.03749 0.05229 0.02154 2 1PX -0.17152 -0.28849 0.16332 -0.09460 -0.01691 3 1PY -0.10730 -0.03473 -0.10611 0.05702 -0.30619 4 1PZ -0.05851 -0.13618 0.06919 -0.07946 0.14957 5 2 C 1S 0.02199 -0.06574 -0.00338 -0.07177 0.04163 6 1PX 0.15983 -0.06007 -0.04447 0.07647 0.06106 7 1PY 0.09112 0.44755 -0.00650 -0.10652 0.13155 8 1PZ 0.11876 -0.02129 -0.03991 -0.00683 0.19130 9 3 C 1S 0.02497 -0.03890 -0.03185 -0.00665 -0.05850 10 1PX -0.20664 0.13910 0.14171 -0.08166 -0.13469 11 1PY -0.06146 0.03767 0.26102 -0.05212 0.17102 12 1PZ -0.04432 0.09135 0.04434 -0.11536 0.11261 13 4 C 1S 0.02200 0.05035 -0.03270 0.02939 -0.03618 14 1PX -0.19958 -0.19932 0.21629 0.09578 -0.00925 15 1PY -0.03174 -0.01130 -0.16545 0.11247 -0.15894 16 1PZ -0.06490 -0.05130 0.09513 0.05423 0.16822 17 5 C 1S 0.02211 0.06661 0.00119 0.05268 0.06199 18 1PX 0.19074 -0.11533 -0.05726 -0.08159 0.08304 19 1PY -0.00699 0.43534 -0.00580 -0.11335 -0.10042 20 1PZ 0.12509 -0.02591 -0.03867 -0.04609 0.21001 21 6 C 1S -0.02327 0.02697 0.03761 -0.05884 0.00795 22 1PX -0.20286 0.22873 0.12248 0.10152 -0.11263 23 1PY 0.01525 0.07475 0.17686 -0.02882 0.30327 24 1PZ -0.07566 0.13383 0.05217 0.03693 0.10516 25 7 H 1S 0.11002 -0.09521 -0.11415 -0.27052 0.09113 26 8 H 1S 0.09401 0.19803 -0.12679 0.12686 -0.08589 27 9 H 1S 0.04898 0.29743 -0.00169 -0.11618 0.09878 28 10 C 1S -0.02898 -0.02074 -0.01277 -0.02959 -0.03308 29 1PX 0.12087 -0.11895 -0.16005 -0.17478 0.02583 30 1PY 0.07124 -0.04021 -0.19324 0.42930 -0.11872 31 1PZ 0.10506 -0.05712 -0.09987 -0.26551 0.13850 32 11 C 1S -0.04938 0.01757 0.00550 0.03644 -0.03567 33 1PX 0.14363 0.15039 -0.23130 0.02195 -0.04187 34 1PY 0.00289 0.00561 0.08258 0.42839 0.35536 35 1PZ 0.06596 0.12157 -0.08428 0.12034 0.14587 36 12 H 1S 0.05552 -0.28770 -0.01034 0.08338 0.13067 37 13 H 1S 0.10230 -0.16884 -0.14375 -0.08157 -0.11752 38 14 H 1S -0.00245 0.02403 -0.09958 -0.26679 -0.26909 39 15 S 1S -0.08459 -0.01276 -0.09967 -0.00947 0.04062 40 1PX -0.06164 0.02743 0.21436 0.00968 -0.10213 41 1PY 0.22044 -0.00747 0.14090 0.03358 -0.15832 42 1PZ 0.34495 0.01195 0.26337 0.04875 -0.04005 43 1D 0 0.02523 0.00337 0.01998 0.01325 -0.00744 44 1D+1 0.00743 0.00589 0.02291 0.00836 -0.00148 45 1D-1 0.03560 -0.00646 0.02978 -0.00829 -0.01528 46 1D+2 -0.04114 0.00037 0.02536 0.00634 -0.00611 47 1D-2 0.03921 0.00123 0.06336 0.01598 -0.05730 48 16 O 1S -0.16446 0.02529 0.01468 -0.00389 0.05786 49 1PX 0.19807 0.01100 0.20871 0.02464 -0.17632 50 1PY -0.20191 0.03720 0.17305 0.03497 -0.02608 51 1PZ 0.33172 -0.03111 0.28045 -0.05432 -0.05901 52 17 O 1S 0.08886 -0.02438 -0.14034 -0.00536 0.01099 53 1PX 0.13352 -0.03751 -0.13283 -0.00386 -0.10345 54 1PY 0.13560 0.01140 0.36542 0.06549 -0.26200 55 1PZ 0.40549 0.00857 0.15479 0.07291 -0.04547 56 18 H 1S 0.08134 0.12161 -0.09426 0.22143 0.17244 57 19 H 1S 0.00429 -0.01013 -0.11647 0.35536 -0.13422 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42762 1 1 C 1S -0.00071 -0.02942 0.00119 0.01654 -0.00456 2 1PX -0.11176 0.29569 0.13534 0.05926 -0.06692 3 1PY 0.17374 0.04816 -0.01337 -0.28572 0.03160 4 1PZ 0.30565 0.09952 -0.15158 0.10387 -0.00099 5 2 C 1S -0.03162 -0.00255 -0.00449 -0.01518 0.01769 6 1PX -0.23997 -0.26200 -0.01340 -0.13256 0.06620 7 1PY -0.11464 -0.01792 0.01523 0.26987 -0.04047 8 1PZ 0.21775 -0.21403 -0.10065 -0.01810 0.06279 9 3 C 1S 0.01853 -0.06402 0.00559 0.01662 -0.00821 10 1PX -0.05925 0.29422 0.00144 0.14398 -0.08598 11 1PY 0.00134 0.02055 0.00646 -0.33074 0.04516 12 1PZ 0.28371 0.05603 0.14435 0.07590 -0.03826 13 4 C 1S 0.03788 0.05385 0.01224 0.00546 -0.01499 14 1PX -0.07113 -0.27066 0.02484 0.03332 0.02919 15 1PY 0.00993 -0.07301 0.01567 0.36165 -0.06488 16 1PZ 0.21228 -0.05686 -0.09291 0.02013 -0.01194 17 5 C 1S -0.04255 0.00914 0.00408 -0.02364 0.00198 18 1PX -0.21469 0.27114 0.14804 -0.06131 -0.02134 19 1PY 0.06231 0.09365 -0.01108 -0.31836 0.04193 20 1PZ 0.22202 0.18811 -0.20578 0.01876 -0.00899 21 6 C 1S 0.00768 0.02966 0.00485 0.01692 -0.00621 22 1PX -0.10781 -0.27355 0.08991 -0.02526 0.01675 23 1PY -0.15886 -0.03996 0.02150 0.30220 -0.04344 24 1PZ 0.29503 -0.12289 -0.25730 0.06132 0.02577 25 7 H 1S -0.13108 -0.17140 0.03872 -0.06587 0.10744 26 8 H 1S 0.00462 -0.25190 -0.04452 -0.13507 0.05481 27 9 H 1S -0.08711 0.04116 0.02010 0.25065 -0.04260 28 10 C 1S 0.01491 0.04253 0.02824 -0.02431 0.00998 29 1PX -0.19526 -0.17630 -0.12830 0.02845 0.08277 30 1PY 0.11373 -0.04588 0.02181 0.15761 -0.05381 31 1PZ 0.01078 -0.19489 0.22462 -0.05605 0.10292 32 11 C 1S -0.02393 -0.05174 -0.01367 -0.02079 0.00824 33 1PX -0.10980 0.19440 0.05716 0.05879 -0.03015 34 1PY -0.16205 0.06819 0.04907 -0.19299 0.01684 35 1PZ -0.03708 0.22954 -0.06876 -0.07029 -0.02706 36 12 H 1S -0.08613 -0.00687 0.01849 0.24481 -0.03939 37 13 H 1S 0.06455 0.23261 0.01446 -0.16638 0.00338 38 14 H 1S 0.08266 -0.04242 -0.03100 0.15778 -0.01826 39 15 S 1S 0.00294 -0.01126 -0.01796 0.00771 0.00310 40 1PX -0.09535 0.01163 -0.00030 -0.00711 -0.04667 41 1PY -0.09185 0.04029 -0.07115 0.02436 0.05024 42 1PZ 0.17107 -0.00191 0.05474 0.00545 -0.01193 43 1D 0 0.00791 0.00360 0.03114 0.01099 0.03933 44 1D+1 0.03645 0.01696 0.06047 0.02056 0.10761 45 1D-1 -0.02118 -0.00885 -0.08739 -0.01415 -0.08262 46 1D+2 -0.03765 0.02604 -0.10881 0.01868 0.12370 47 1D-2 -0.03401 -0.00734 0.01669 0.01915 0.02576 48 16 O 1S 0.03706 -0.01444 0.05364 -0.00928 0.00347 49 1PX -0.02635 -0.11564 0.39768 -0.04677 -0.44609 50 1PY -0.04235 -0.04138 0.16367 0.01009 0.00322 51 1PZ 0.03242 -0.07102 -0.37969 -0.08799 -0.51543 52 17 O 1S -0.00415 -0.00583 -0.00711 0.00193 -0.00333 53 1PX -0.19628 -0.00443 -0.23711 0.00823 -0.07382 54 1PY -0.19321 0.11371 -0.32185 0.12395 0.52237 55 1PZ 0.29183 0.03258 0.41145 0.09833 0.36520 56 18 H 1S -0.14487 0.18610 0.01189 -0.11218 -0.00506 57 19 H 1S 0.10343 0.04797 -0.00543 0.13757 -0.06917 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38038 -0.34387 -0.31283 -0.03882 1 1 C 1S 0.00231 -0.00224 0.00226 -0.00212 0.00084 2 1PX 0.17080 0.00444 0.12921 -0.14585 -0.07864 3 1PY -0.01223 -0.00175 0.00524 -0.00444 -0.00062 4 1PZ -0.38769 -0.04544 -0.24134 0.27046 0.15784 5 2 C 1S 0.00516 0.01406 -0.00593 0.00966 -0.01175 6 1PX 0.19801 0.17169 0.04392 -0.11274 0.13340 7 1PY 0.00629 -0.00500 -0.00204 0.00151 0.00335 8 1PZ -0.31464 -0.25953 -0.10942 0.25777 -0.29822 9 3 C 1S 0.01110 -0.00680 0.01091 0.00228 0.00391 10 1PX -0.02533 0.17646 -0.12863 0.10686 0.02710 11 1PY -0.04146 0.01003 0.01665 -0.01941 -0.02025 12 1PZ -0.01047 -0.39715 0.28100 -0.22598 -0.05692 13 4 C 1S 0.01904 -0.01212 0.00283 0.00180 0.00883 14 1PX -0.11300 0.02278 -0.11891 -0.03539 0.14347 15 1PY 0.01330 -0.02472 -0.00608 -0.02304 0.03552 16 1PZ 0.40005 -0.02483 0.23592 0.13833 -0.30673 17 5 C 1S -0.02627 -0.00078 -0.00239 -0.01016 -0.00685 18 1PX -0.12429 -0.21399 -0.03646 0.12681 0.11759 19 1PY -0.03918 0.00103 0.00085 -0.00391 -0.00758 20 1PZ 0.08905 0.40940 0.07054 -0.29411 -0.25704 21 6 C 1S 0.00472 -0.00095 0.00126 0.00350 -0.00089 22 1PX 0.09100 -0.18649 0.05154 0.10490 -0.16609 23 1PY 0.00965 -0.00527 -0.00101 0.00051 -0.00017 24 1PZ -0.08270 0.38882 -0.10048 -0.18542 0.32843 25 7 H 1S 0.01039 0.06914 -0.04561 0.01159 -0.01236 26 8 H 1S 0.01907 0.01375 -0.00313 0.00552 -0.00278 27 9 H 1S 0.00538 -0.00469 -0.00277 0.00242 0.00489 28 10 C 1S -0.00428 0.02735 -0.02842 0.01965 -0.03279 29 1PX 0.04164 0.17338 -0.09120 0.22359 -0.28234 30 1PY 0.02158 -0.10246 0.02784 -0.09563 0.10679 31 1PZ -0.01107 -0.15654 0.07507 -0.31399 0.40001 32 11 C 1S -0.04120 0.00245 -0.02514 -0.05602 -0.03585 33 1PX -0.27811 0.00614 -0.01752 -0.24840 -0.17336 34 1PY -0.16747 0.01397 -0.01433 -0.11378 -0.06709 35 1PZ 0.36049 -0.03876 -0.00479 0.41466 0.31071 36 12 H 1S 0.00524 -0.00498 -0.00194 -0.00608 0.00532 37 13 H 1S -0.03489 -0.00371 0.00096 -0.00702 -0.00169 38 14 H 1S 0.06066 -0.00920 -0.00495 0.01848 0.00756 39 15 S 1S -0.11962 0.12792 0.41761 0.20164 0.04546 40 1PX 0.04678 -0.00495 -0.20058 0.00791 0.01589 41 1PY 0.05958 -0.00534 -0.21269 0.01252 -0.09692 42 1PZ 0.04140 -0.09591 -0.09190 -0.18770 -0.21245 43 1D 0 -0.05164 0.05513 0.13301 0.06878 0.02307 44 1D+1 0.04957 0.00684 -0.05771 0.02152 0.01753 45 1D-1 -0.01076 -0.02671 0.06737 0.01056 0.05555 46 1D+2 -0.00730 -0.06182 0.02547 -0.04244 0.00998 47 1D-2 -0.13335 0.08917 0.22565 0.06897 0.00361 48 16 O 1S -0.02035 -0.03966 0.03154 -0.05819 0.05852 49 1PX -0.15551 0.26533 -0.08107 0.04420 -0.08514 50 1PY -0.25776 0.18536 0.35931 0.11400 -0.01057 51 1PZ 0.04784 -0.16867 0.18360 0.03102 0.22173 52 17 O 1S -0.01977 0.01284 0.01948 0.00116 0.00012 53 1PX -0.25639 0.06507 0.39799 0.04454 -0.02343 54 1PY -0.10143 -0.12035 0.10982 -0.10995 0.04293 55 1PZ 0.05975 0.20112 0.13855 0.25324 0.12610 56 18 H 1S -0.04650 -0.00325 -0.03993 0.01598 0.04664 57 19 H 1S 0.01436 -0.05076 0.00159 -0.01568 -0.00239 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02280 0.03064 0.04074 0.08866 1 1 C 1S 0.00034 0.00006 0.00058 0.00018 -0.00113 2 1PX -0.12299 0.01038 -0.16228 -0.14995 0.15114 3 1PY -0.00206 0.00080 0.00092 -0.00233 -0.00105 4 1PZ 0.24180 -0.01930 0.32252 0.29429 -0.30048 5 2 C 1S -0.00099 0.00466 0.01007 -0.00163 0.00411 6 1PX 0.08940 0.09146 0.21574 0.06374 -0.15461 7 1PY -0.00016 -0.00223 -0.00483 -0.00075 0.00005 8 1PZ -0.17798 -0.16013 -0.38256 -0.13002 0.30786 9 3 C 1S -0.00714 0.01278 -0.00244 -0.02675 -0.03659 10 1PX 0.10934 -0.13851 -0.05613 0.10722 0.15052 11 1PY -0.00812 0.00479 0.02269 -0.00520 -0.00256 12 1PZ -0.22036 0.29349 0.13362 -0.25199 -0.34155 13 4 C 1S 0.00429 -0.00742 0.00391 0.03140 0.03888 14 1PX -0.11711 0.01682 -0.17353 -0.06104 -0.14919 15 1PY -0.00091 -0.01475 -0.01765 0.01303 0.00715 16 1PZ 0.21357 -0.00587 0.40300 0.14107 0.35358 17 5 C 1S -0.00768 0.00599 0.01371 -0.00432 0.00003 18 1PX 0.05790 0.14736 0.14431 -0.11480 0.14685 19 1PY -0.00703 0.00714 0.01503 -0.00579 0.00093 20 1PZ -0.13766 -0.27815 -0.24794 0.21839 -0.28900 21 6 C 1S -0.00019 0.00040 0.00018 0.00002 0.00102 22 1PX 0.01084 -0.15004 -0.02312 0.18127 -0.14607 23 1PY -0.00059 -0.00183 -0.00157 0.00037 -0.00206 24 1PZ -0.02049 0.30214 0.05114 -0.36061 0.29644 25 7 H 1S 0.02645 -0.01581 -0.00223 0.00202 0.01960 26 8 H 1S -0.00027 0.00225 0.00389 -0.00066 0.00102 27 9 H 1S 0.00100 0.00027 -0.00378 -0.00062 -0.00469 28 10 C 1S 0.00109 -0.00180 0.00827 -0.01675 0.01081 29 1PX -0.09757 0.13753 0.11777 -0.21434 -0.12486 30 1PY 0.02984 -0.04485 -0.03752 0.06905 0.03308 31 1PZ 0.14866 -0.18803 -0.15919 0.29116 0.15289 32 11 C 1S -0.05245 -0.00049 0.05347 0.03131 0.02044 33 1PX -0.09109 0.00157 0.20602 0.10176 0.12232 34 1PY -0.05303 -0.00748 0.08909 0.04003 0.04761 35 1PZ 0.11996 -0.02698 -0.30916 -0.16332 -0.16530 36 12 H 1S 0.00046 -0.00495 -0.00496 0.00419 0.00120 37 13 H 1S -0.00222 0.00185 0.00442 -0.00180 0.00025 38 14 H 1S -0.00693 0.00673 -0.00339 0.01269 0.00258 39 15 S 1S 0.03729 0.13275 -0.11169 0.08315 -0.00631 40 1PX -0.26107 0.30479 -0.06382 0.37497 0.26838 41 1PY -0.16113 0.40311 -0.10814 0.24407 -0.17886 42 1PZ 0.60907 0.26514 -0.28768 -0.03738 -0.01174 43 1D 0 -0.04812 0.09845 -0.04144 0.10543 0.01189 44 1D+1 -0.03573 -0.08008 0.04179 -0.07356 -0.06403 45 1D-1 -0.01835 -0.03601 -0.00558 0.01081 0.02788 46 1D+2 0.01002 0.00282 -0.01063 -0.01116 -0.11270 47 1D-2 0.03543 0.06340 -0.04919 0.04730 0.00784 48 16 O 1S 0.01522 -0.10473 0.02623 -0.01470 0.07775 49 1PX 0.10336 -0.24182 0.11830 -0.26219 -0.04734 50 1PY 0.07338 0.13678 -0.10473 0.04230 -0.13903 51 1PZ -0.26748 -0.14297 0.08240 0.07059 0.00808 52 17 O 1S -0.00705 -0.07929 0.04491 -0.07742 -0.07742 53 1PX 0.16000 0.13082 -0.11686 0.08113 0.12032 54 1PY 0.06149 -0.30103 0.12171 -0.20914 0.00139 55 1PZ -0.30026 -0.03931 0.07805 0.09973 0.08429 56 18 H 1S -0.05482 -0.00593 -0.02599 -0.00937 -0.03333 57 19 H 1S -0.00951 0.00859 0.00753 -0.02123 -0.02147 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13865 0.14012 0.15607 0.16549 1 1 C 1S -0.00149 -0.07141 -0.00465 0.18584 -0.12486 2 1PX 0.04752 -0.03780 0.10437 0.10796 0.03812 3 1PY 0.00363 0.29925 0.06981 -0.33081 0.40284 4 1PZ -0.09679 -0.01120 0.04866 0.05693 0.01896 5 2 C 1S -0.00387 -0.09948 0.14718 0.11643 0.14996 6 1PX -0.06504 -0.13220 0.33923 0.16004 0.32437 7 1PY 0.00415 0.18515 -0.03949 -0.06380 0.08792 8 1PZ 0.10864 -0.07760 0.18694 0.07699 0.16829 9 3 C 1S -0.02535 -0.04199 -0.08046 -0.34411 -0.18132 10 1PX 0.06721 -0.18943 0.37573 0.10405 0.24887 11 1PY 0.01566 0.45514 -0.01810 0.36479 -0.04208 12 1PZ -0.18104 -0.08605 0.16464 0.07949 0.12959 13 4 C 1S 0.00927 0.07771 -0.17468 0.41201 0.24060 14 1PX -0.08861 -0.00174 0.35915 -0.13169 -0.15348 15 1PY 0.02651 0.49408 0.17815 0.25572 -0.19544 16 1PZ 0.16523 -0.00140 0.16001 -0.09036 -0.08575 17 5 C 1S 0.00367 0.07692 0.16521 -0.10141 -0.14435 18 1PX 0.05529 0.04126 0.32311 -0.08948 -0.30062 19 1PY 0.00741 0.20349 0.23386 -0.13349 -0.11269 20 1PZ -0.10319 0.02897 0.18006 -0.04267 -0.15678 21 6 C 1S -0.00070 0.08267 0.01523 -0.17467 0.15481 22 1PX -0.05002 -0.07362 0.13690 0.05344 -0.18535 23 1PY 0.00416 0.28748 0.02765 -0.35424 0.33232 24 1PZ 0.09366 -0.04112 0.06222 0.02316 -0.08915 25 7 H 1S -0.00018 0.10171 -0.12554 -0.02212 -0.11594 26 8 H 1S -0.00250 -0.08951 0.15005 0.07673 0.05600 27 9 H 1S -0.00582 -0.19549 -0.00550 0.00867 -0.16225 28 10 C 1S -0.01270 -0.05260 -0.09634 0.03611 0.03009 29 1PX -0.12186 0.05072 0.14977 0.03467 0.04715 30 1PY 0.03934 0.13341 0.08741 0.07194 -0.01659 31 1PZ 0.14482 -0.05293 0.11276 -0.02830 0.04766 32 11 C 1S 0.01722 0.02587 -0.06194 -0.09167 -0.06280 33 1PX 0.05561 -0.07632 0.13146 0.07258 0.05675 34 1PY 0.02170 0.08277 0.00098 0.00730 -0.06389 35 1PZ -0.07193 0.01796 0.09874 0.04930 -0.00874 36 12 H 1S 0.00651 0.19648 0.00599 -0.03326 0.11715 37 13 H 1S 0.00263 0.08230 0.17097 -0.06274 -0.08011 38 14 H 1S 0.02315 0.13704 0.04159 0.10562 -0.04333 39 15 S 1S 0.00344 0.00130 0.00213 0.00133 0.00011 40 1PX -0.43919 0.01564 -0.00179 -0.00248 -0.00638 41 1PY 0.50948 -0.01622 0.00058 -0.00466 0.00399 42 1PZ -0.12925 0.00696 0.00719 0.00346 -0.00124 43 1D 0 0.04287 -0.00459 0.00037 -0.00320 0.00105 44 1D+1 0.10769 -0.00471 -0.00079 0.00158 0.00317 45 1D-1 -0.05600 0.00241 0.00067 -0.00017 -0.00124 46 1D+2 0.28114 -0.00976 0.00253 -0.00361 0.00151 47 1D-2 0.00600 -0.00321 0.00143 -0.00235 0.00064 48 16 O 1S -0.14982 0.00298 -0.00037 -0.00105 -0.00139 49 1PX -0.01759 -0.00106 0.00013 0.00417 0.00195 50 1PY 0.31748 -0.01135 0.00486 -0.00170 0.00285 51 1PZ 0.10788 -0.00696 -0.00003 -0.00373 0.00134 52 17 O 1S 0.15824 -0.00579 -0.00026 -0.00068 0.00162 53 1PX -0.28686 0.01016 0.00168 0.00322 -0.00179 54 1PY -0.06255 0.00153 -0.00044 0.00239 0.00030 55 1PZ -0.11599 0.00493 -0.00154 -0.00110 -0.00272 56 18 H 1S -0.02227 -0.07811 -0.13350 -0.00520 0.09200 57 19 H 1S -0.02668 -0.14069 0.06406 -0.13386 0.02250 41 42 43 44 45 V V V V V Eigenvalues -- 0.17959 0.18550 0.18986 0.20315 0.20569 1 1 C 1S 0.13060 -0.24342 0.00423 -0.24054 -0.23813 2 1PX 0.13594 -0.16678 0.29635 -0.00263 -0.04982 3 1PY 0.14390 -0.03176 0.10265 -0.04357 -0.07834 4 1PZ 0.06920 -0.07797 0.15318 -0.00315 -0.02550 5 2 C 1S -0.21186 0.19539 -0.24038 0.18118 0.14857 6 1PX -0.04253 -0.12118 0.16022 -0.11391 -0.00438 7 1PY 0.23008 -0.09359 0.08395 -0.00566 -0.25941 8 1PZ -0.02003 -0.07705 0.07597 -0.05359 -0.00219 9 3 C 1S 0.29908 -0.29062 -0.21805 0.05366 -0.04991 10 1PX 0.00088 -0.27643 -0.17515 0.09312 0.16936 11 1PY 0.15243 -0.15103 -0.14834 0.07426 -0.02376 12 1PZ -0.01989 -0.08173 -0.05678 0.02219 0.10303 13 4 C 1S 0.25426 0.23553 -0.06431 -0.16267 -0.06829 14 1PX 0.17374 0.30994 -0.16961 -0.26800 0.03783 15 1PY -0.19460 0.02583 0.06483 0.08951 0.05175 16 1PZ 0.06425 0.10121 -0.07200 -0.10050 0.03424 17 5 C 1S -0.21016 -0.10141 -0.25420 -0.21380 -0.00389 18 1PX 0.16751 0.13605 0.11604 0.29623 0.00983 19 1PY -0.24491 0.00474 -0.04276 -0.14082 0.14682 20 1PZ 0.08389 0.08018 0.05394 0.14044 0.00462 21 6 C 1S 0.23062 0.23825 -0.02659 0.42718 0.06639 22 1PX 0.23737 0.07499 0.32292 0.10364 -0.08309 23 1PY -0.05804 0.03055 0.10138 -0.14510 0.00546 24 1PZ 0.11940 0.03274 0.16253 0.05414 -0.04144 25 7 H 1S 0.18401 -0.03723 0.08122 -0.20163 0.47971 26 8 H 1S 0.00895 0.03710 0.30065 0.20545 0.15243 27 9 H 1S -0.07100 -0.09830 0.14129 -0.15454 0.11551 28 10 C 1S -0.20812 0.27136 0.13963 0.01963 -0.16882 29 1PX 0.06382 -0.20805 -0.21370 0.16750 -0.27467 30 1PY 0.22645 -0.24748 -0.16944 0.02700 0.25433 31 1PZ -0.02698 -0.08393 -0.10856 0.11672 -0.25974 32 11 C 1S -0.18571 -0.16217 0.04662 0.09833 -0.08918 33 1PX 0.25046 0.31494 -0.16788 -0.25189 -0.11649 34 1PY -0.19737 -0.05868 0.03553 0.12139 -0.19954 35 1PZ 0.05107 0.16004 -0.08569 -0.10771 -0.14365 36 12 H 1S -0.12279 0.06087 0.13431 -0.03549 0.13608 37 13 H 1S -0.01809 -0.11533 0.35054 -0.31982 -0.11213 38 14 H 1S -0.12970 0.00345 0.02876 0.09212 -0.11187 39 15 S 1S 0.00258 0.00054 -0.00254 -0.00130 -0.00103 40 1PX -0.01105 -0.01172 0.00241 0.00699 -0.00191 41 1PY 0.00428 -0.00234 -0.00247 -0.00010 -0.00169 42 1PZ 0.00067 0.00613 -0.00187 -0.00093 -0.00312 43 1D 0 0.00353 -0.00169 -0.00181 -0.00160 0.00077 44 1D+1 0.00753 0.00579 -0.00081 -0.00511 0.00556 45 1D-1 -0.00035 -0.00371 0.00189 0.00170 0.00814 46 1D+2 0.00369 -0.00326 -0.00205 0.00010 0.00223 47 1D-2 -0.00479 0.00140 0.00309 0.00099 -0.00118 48 16 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 49 1PX -0.00910 0.01034 0.00551 0.00008 -0.00513 50 1PY 0.00227 0.00408 -0.00089 -0.00235 0.00041 51 1PZ 0.00457 -0.00389 -0.00317 -0.00095 0.00100 52 17 O 1S 0.00144 0.00179 -0.00005 -0.00106 -0.00018 53 1PX 0.00165 0.00061 -0.00153 -0.00076 0.00099 54 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00509 -0.00541 0.00059 0.00281 -0.00203 56 18 H 1S 0.09280 -0.12594 0.08962 0.07535 0.29410 57 19 H 1S -0.06499 -0.01880 -0.01428 0.02310 -0.20631 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21087 0.21236 0.21970 0.22123 1 1 C 1S -0.16366 -0.03215 -0.05038 -0.30306 0.07045 2 1PX -0.00255 -0.00375 -0.15517 -0.00256 0.27477 3 1PY 0.02066 -0.00290 -0.17950 -0.21042 -0.14393 4 1PZ -0.00162 -0.00466 -0.08008 -0.00201 0.13943 5 2 C 1S -0.22580 -0.11070 0.21112 0.24078 0.02695 6 1PX -0.06629 -0.03014 -0.15332 -0.20998 -0.04701 7 1PY -0.36881 -0.16852 0.03662 -0.02106 0.34302 8 1PZ -0.03239 -0.00778 -0.07532 -0.10641 -0.02612 9 3 C 1S 0.16076 0.01197 0.03132 0.14927 0.10700 10 1PX 0.00527 -0.00138 0.01434 0.11335 -0.03900 11 1PY 0.11712 0.19693 0.08335 0.04743 -0.11550 12 1PZ -0.01007 -0.02776 -0.01598 0.05202 -0.01815 13 4 C 1S 0.08181 0.10819 0.04212 0.06758 -0.07101 14 1PX 0.01379 0.02027 0.01129 -0.06376 0.06164 15 1PY -0.11345 0.01765 0.05107 -0.19882 -0.11780 16 1PZ -0.00465 0.01690 0.03398 -0.05480 0.02200 17 5 C 1S -0.18983 -0.16262 -0.10224 -0.05766 -0.13884 18 1PX -0.07657 -0.03501 -0.02564 -0.13056 -0.10557 19 1PY 0.12681 0.16306 0.09211 -0.11512 0.37747 20 1PZ -0.03896 -0.01989 -0.01780 -0.06502 -0.05105 21 6 C 1S 0.03733 0.05380 -0.18756 -0.18334 -0.07085 22 1PX 0.01424 -0.01807 0.20954 0.14588 -0.14685 23 1PY 0.06251 -0.06155 0.09941 0.22088 -0.26062 24 1PZ 0.00804 -0.00785 0.10676 0.07381 -0.07457 25 7 H 1S -0.27336 0.09972 -0.26741 0.16626 0.00418 26 8 H 1S 0.10800 0.01937 -0.07538 0.25438 0.23874 27 9 H 1S 0.47445 0.19590 -0.20538 -0.19032 -0.29967 28 10 C 1S 0.18024 -0.39800 0.07404 -0.19095 0.03948 29 1PX 0.22290 0.05687 0.17517 0.00099 -0.01006 30 1PY 0.22761 -0.36516 -0.02693 0.08258 0.03923 31 1PZ 0.09904 0.11237 0.13775 -0.02729 -0.01147 32 11 C 1S 0.04404 -0.12416 -0.03380 -0.00778 0.09882 33 1PX 0.12150 0.01986 -0.06678 0.09234 0.08043 34 1PY 0.03308 -0.00636 -0.36841 0.27142 -0.01101 35 1PZ 0.08607 -0.01633 -0.15547 0.12467 0.06367 36 12 H 1S 0.27628 0.27206 0.16429 -0.03297 0.43564 37 13 H 1S 0.01346 -0.08827 0.33338 0.33214 -0.19676 38 14 H 1S -0.03769 0.07683 -0.32713 0.24067 -0.11212 39 15 S 1S 0.00206 -0.00102 0.00140 -0.00001 0.00064 40 1PX -0.00072 -0.00082 -0.00556 0.00313 0.00134 41 1PY 0.00201 0.00049 0.00328 -0.00051 0.00202 42 1PZ 0.00315 -0.00185 0.00282 -0.00278 -0.00075 43 1D 0 -0.00277 0.00609 -0.00301 0.00558 0.00051 44 1D+1 -0.00045 0.00086 0.00984 -0.00729 -0.00201 45 1D-1 -0.00663 0.00376 -0.00087 0.00005 -0.00424 46 1D+2 -0.00360 0.00543 -0.00174 0.00373 -0.00006 47 1D-2 -0.00346 0.00136 0.00282 -0.00503 0.00040 48 16 O 1S 0.00112 -0.00293 -0.00076 0.00016 0.00059 49 1PX -0.00036 -0.00219 -0.00011 -0.00441 -0.00163 50 1PY -0.00194 0.00273 0.00187 -0.00120 -0.00089 51 1PZ 0.00215 -0.00153 0.00053 0.00195 0.00225 52 17 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 53 1PX 0.00107 -0.00001 0.00073 0.00008 -0.00111 54 1PY 0.00080 -0.00072 -0.00131 0.00069 -0.00064 55 1PZ 0.00054 -0.00156 -0.00463 0.00314 0.00155 56 18 H 1S -0.13453 0.07392 0.37130 -0.26106 -0.13487 57 19 H 1S -0.28140 0.61437 0.03731 0.06125 -0.05313 51 52 53 54 55 V V V V V Eigenvalues -- 0.22269 0.23446 0.27922 0.28862 0.29451 1 1 C 1S -0.27180 0.00652 -0.00042 0.00034 0.00010 2 1PX 0.31725 -0.09458 -0.00005 0.00001 0.00019 3 1PY -0.04124 0.02373 -0.00024 0.00020 0.00008 4 1PZ 0.16100 -0.04822 0.00025 -0.00047 0.00007 5 2 C 1S -0.10992 0.05277 -0.00039 0.00039 -0.00040 6 1PX -0.10472 0.04257 -0.00055 0.00100 0.00022 7 1PY -0.00922 -0.06870 -0.00024 -0.00008 -0.00009 8 1PZ -0.05260 0.02221 -0.00129 0.00040 -0.00031 9 3 C 1S 0.00869 -0.08022 0.00223 -0.00204 -0.00024 10 1PX -0.12107 0.07235 -0.00175 -0.00092 -0.00184 11 1PY 0.11794 0.06425 0.00301 -0.00012 0.00067 12 1PZ -0.07140 0.04248 0.00465 0.00199 0.00197 13 4 C 1S 0.05841 -0.00865 0.00185 -0.00228 0.00055 14 1PX 0.08179 -0.18765 0.00114 -0.00323 0.00632 15 1PY 0.14049 0.10390 -0.00015 0.00303 0.00239 16 1PZ 0.04725 -0.10254 -0.00287 -0.00158 -0.00604 17 5 C 1S 0.33381 -0.08280 -0.00020 -0.00010 0.00103 18 1PX -0.06566 0.05640 -0.00080 0.00074 -0.00036 19 1PY -0.13548 -0.07492 -0.00075 0.00016 0.00070 20 1PZ -0.03144 0.02732 0.00008 0.00107 0.00105 21 6 C 1S -0.06597 0.06536 -0.00019 0.00036 -0.00022 22 1PX -0.23159 0.08300 -0.00006 0.00026 -0.00040 23 1PY 0.09702 0.01101 0.00031 -0.00036 -0.00001 24 1PZ -0.11679 0.04228 0.00020 0.00002 -0.00022 25 7 H 1S -0.09800 0.16182 0.00250 -0.00299 -0.00073 26 8 H 1S 0.48292 -0.08788 0.00028 -0.00030 0.00004 27 9 H 1S 0.05404 0.02044 0.00025 0.00008 0.00037 28 10 C 1S 0.00424 -0.12348 0.00462 0.00459 0.00629 29 1PX 0.07200 -0.06152 0.01475 0.00534 0.00795 30 1PY -0.09841 -0.03991 0.00268 -0.00346 0.00084 31 1PZ 0.06964 -0.04406 -0.01291 -0.00483 -0.01080 32 11 C 1S 0.05753 0.54529 0.00343 0.01736 -0.02036 33 1PX 0.04600 0.11435 0.00342 0.00928 -0.02673 34 1PY -0.21532 -0.16253 0.00309 0.00270 -0.01687 35 1PZ -0.01187 0.14765 0.00340 -0.01915 0.02454 36 12 H 1S -0.31912 0.00630 -0.00024 0.00034 -0.00049 37 13 H 1S -0.06647 0.01776 0.00022 -0.00017 -0.00007 38 14 H 1S -0.23140 -0.52615 -0.00039 -0.00586 0.00168 39 15 S 1S 0.00193 0.00282 -0.11293 0.00563 -0.07603 40 1PX -0.00204 0.00961 -0.01148 -0.01430 -0.04416 41 1PY 0.00180 0.00691 -0.00953 -0.00535 -0.05969 42 1PZ 0.00113 -0.00811 0.00560 0.03864 -0.01704 43 1D 0 -0.00183 -0.00038 0.23711 0.64332 0.67842 44 1D+1 0.00426 -0.01195 0.20100 0.37904 -0.48705 45 1D-1 -0.00350 -0.01593 0.33962 0.44405 -0.48311 46 1D+2 -0.00154 0.00145 -0.03647 -0.12893 0.08240 47 1D-2 0.00130 0.00417 0.81383 -0.46282 0.04799 48 16 O 1S -0.00088 -0.00092 0.06121 -0.00509 0.05252 49 1PX -0.00046 -0.00547 -0.02400 0.02907 0.06411 50 1PY 0.00085 -0.00383 -0.21586 0.02952 -0.13568 51 1PZ 0.00090 0.00726 -0.05362 -0.04853 0.02833 52 17 O 1S 0.00029 0.00079 0.06246 -0.00406 0.04775 53 1PX 0.00026 -0.00578 -0.19142 0.04701 -0.10271 54 1PY -0.00083 -0.00427 -0.05402 0.02714 0.06274 55 1PZ -0.00097 0.00923 -0.11655 -0.06752 -0.05690 56 18 H 1S 0.05750 -0.41630 -0.00570 -0.01267 0.00622 57 19 H 1S 0.09727 0.08810 -0.00019 -0.00037 -0.00107 56 57 V V Eigenvalues -- 0.29986 0.33106 1 1 C 1S -0.00006 0.00005 2 1PX 0.00015 0.00010 3 1PY 0.00007 0.00010 4 1PZ 0.00026 -0.00009 5 2 C 1S -0.00068 -0.00004 6 1PX -0.00039 0.00034 7 1PY 0.00011 -0.00012 8 1PZ -0.00017 0.00010 9 3 C 1S 0.00030 0.00057 10 1PX -0.00267 0.00000 11 1PY 0.00078 0.00019 12 1PZ 0.00143 0.00105 13 4 C 1S 0.00331 0.00056 14 1PX 0.00089 -0.00042 15 1PY -0.00166 0.00062 16 1PZ 0.00376 -0.00009 17 5 C 1S -0.00032 0.00008 18 1PX -0.00061 0.00010 19 1PY -0.00030 -0.00008 20 1PZ -0.00129 -0.00007 21 6 C 1S -0.00024 0.00002 22 1PX -0.00013 0.00001 23 1PY 0.00028 0.00003 24 1PZ -0.00004 -0.00005 25 7 H 1S -0.00114 0.00090 26 8 H 1S 0.00015 0.00000 27 9 H 1S 0.00040 0.00031 28 10 C 1S 0.01044 0.00994 29 1PX 0.01694 0.01440 30 1PY -0.00528 -0.00403 31 1PZ -0.01610 -0.01950 32 11 C 1S -0.00290 0.00139 33 1PX 0.00341 0.00028 34 1PY -0.01380 0.00132 35 1PZ 0.00655 -0.00045 36 12 H 1S 0.00011 -0.00003 37 13 H 1S 0.00013 0.00000 38 14 H 1S -0.00593 -0.00057 39 15 S 1S -0.02176 0.01280 40 1PX -0.01509 0.15750 41 1PY -0.00402 -0.14639 42 1PZ -0.00788 0.03561 43 1D 0 -0.05254 0.05495 44 1D+1 -0.62851 0.35423 45 1D-1 0.63345 -0.14057 46 1D+2 0.38479 0.82863 47 1D-2 -0.09799 0.00063 48 16 O 1S 0.01084 0.08301 49 1PX 0.06218 0.13165 50 1PY -0.00959 -0.15491 51 1PZ -0.12552 0.01927 52 17 O 1S 0.01616 -0.10330 53 1PX -0.09206 0.18479 54 1PY -0.01578 -0.14401 55 1PZ 0.11259 0.05085 56 18 H 1S 0.00063 -0.00133 57 19 H 1S -0.00146 0.00099 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX -0.06158 1.06686 3 1PY 0.01326 -0.01782 0.98727 4 1PZ -0.03206 0.00195 -0.01006 1.06150 5 2 C 1S 0.31371 0.33559 0.33899 0.17320 1.10996 6 1PX -0.31868 -0.03072 -0.32725 -0.46849 -0.00841 7 1PY -0.35395 -0.32929 -0.22912 -0.16647 0.06828 8 1PZ -0.16193 -0.46623 -0.16837 0.64902 -0.00674 9 3 C 1S -0.00228 -0.01680 -0.00539 -0.01016 0.27548 10 1PX 0.00302 0.00760 0.01115 0.02696 -0.39485 11 1PY -0.00118 -0.01447 0.00448 -0.01132 0.11896 12 1PZ 0.00455 0.03161 0.00797 -0.03193 -0.22020 13 4 C 1S -0.02467 -0.00946 0.01253 -0.01311 -0.00899 14 1PX 0.01573 -0.02151 -0.01529 0.05551 0.00540 15 1PY -0.00076 -0.00263 -0.02151 -0.00706 -0.00963 16 1PZ 0.00936 0.05823 -0.00839 -0.10307 -0.00363 17 5 C 1S 0.00140 -0.00897 0.00440 -0.00269 -0.02110 18 1PX 0.00531 0.00502 -0.02326 0.02074 0.00154 19 1PY -0.01281 0.00469 0.01954 0.00474 -0.01509 20 1PZ 0.00327 0.01957 -0.01123 -0.02230 0.00095 21 6 C 1S 0.26756 0.10461 -0.46470 0.05174 0.00214 22 1PX -0.08680 0.11428 0.14743 -0.12800 -0.00681 23 1PY 0.46767 0.14806 -0.63386 0.07215 -0.00439 24 1PZ -0.04194 -0.12916 0.06956 0.30404 -0.00043 25 7 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.05163 26 8 H 1S 0.57190 -0.68610 0.20648 -0.34793 -0.01779 27 9 H 1S -0.01842 -0.01466 -0.01098 -0.00788 0.56936 28 10 C 1S 0.02354 0.01659 0.02233 0.02480 -0.01893 29 1PX -0.02281 -0.06895 -0.02364 0.08824 0.02093 30 1PY -0.01522 0.00304 -0.01586 -0.04653 -0.00711 31 1PZ -0.00741 0.07017 -0.00560 -0.15369 0.01322 32 11 C 1S 0.00416 0.00139 0.00036 0.00106 0.01972 33 1PX -0.00683 0.00451 0.00267 -0.01219 -0.03156 34 1PY 0.00385 0.00327 -0.00125 -0.00158 0.01059 35 1PZ -0.00305 -0.01425 0.00055 0.02280 -0.00116 36 12 H 1S 0.04762 0.01756 -0.07091 0.00732 0.00865 37 13 H 1S -0.01998 -0.00605 0.02576 -0.00274 0.03964 38 14 H 1S -0.00131 -0.00104 -0.00156 -0.00063 -0.00591 39 15 S 1S -0.00020 0.00348 0.00037 -0.00739 0.00226 40 1PX 0.00012 -0.01495 -0.00020 0.03005 -0.00210 41 1PY 0.00004 -0.02065 -0.00067 0.04103 -0.00003 42 1PZ 0.00052 0.02221 0.00116 -0.04183 -0.00213 43 1D 0 -0.00007 -0.00025 0.00009 0.00036 0.00044 44 1D+1 -0.00014 -0.00416 -0.00026 0.00770 0.00038 45 1D-1 -0.00002 0.00333 0.00008 -0.00693 0.00065 46 1D+2 -0.00009 0.00374 -0.00015 -0.00789 0.00112 47 1D-2 0.00021 0.00368 0.00037 -0.00664 -0.00042 48 16 O 1S 0.00019 0.01035 0.00044 -0.02029 0.00089 49 1PX 0.00069 -0.00621 0.00025 0.01410 -0.00589 50 1PY 0.00040 0.00354 0.00040 -0.00630 -0.00018 51 1PZ -0.00038 0.00664 -0.00011 -0.01520 0.00505 52 17 O 1S 0.00000 -0.00053 -0.00016 0.00092 0.00037 53 1PX -0.00010 0.01046 0.00068 -0.02035 -0.00055 54 1PY -0.00008 0.01072 0.00008 -0.02152 0.00028 55 1PZ -0.00018 -0.01219 -0.00051 0.02310 0.00137 56 18 H 1S -0.00204 -0.00703 0.00241 0.01098 0.00436 57 19 H 1S 0.00406 0.00404 0.00159 0.00334 -0.01832 6 7 8 9 10 6 1PX 0.96137 7 1PY -0.01267 1.05512 8 1PZ 0.00562 -0.00504 0.94332 9 3 C 1S 0.40871 -0.14101 0.22369 1.08699 10 1PX -0.40603 0.17540 -0.37791 -0.01381 0.99506 11 1PY 0.16312 0.03812 0.08621 -0.01132 -0.00748 12 1PZ -0.40144 0.09693 0.13249 0.01259 -0.04878 13 4 C 1S -0.01651 0.01339 -0.00837 0.28289 0.08595 14 1PX 0.00433 0.00732 0.01057 -0.10793 0.12074 15 1PY -0.02284 0.01664 -0.00919 0.46475 0.13886 16 1PZ -0.00172 0.00876 -0.01207 -0.02174 -0.12739 17 5 C 1S -0.00478 0.01341 -0.00129 -0.01164 -0.00046 18 1PX -0.07417 -0.00326 0.10638 -0.01339 0.00787 19 1PY -0.00829 0.00655 -0.00241 -0.02418 -0.01458 20 1PZ 0.10976 -0.00248 -0.23138 -0.00884 -0.00882 21 6 C 1S -0.00123 0.01136 -0.00038 -0.02494 0.01486 22 1PX 0.01051 -0.00984 -0.01118 -0.00198 -0.03115 23 1PY 0.01575 0.01811 0.00798 -0.01672 0.02138 24 1PZ -0.00690 -0.00654 0.02951 -0.01082 0.04750 25 7 H 1S 0.06512 -0.01256 0.02039 -0.01392 -0.01195 26 8 H 1S 0.00424 0.01425 0.00138 0.05014 -0.06147 27 9 H 1S -0.14363 0.78270 -0.07461 -0.01692 0.02679 28 10 C 1S -0.00664 -0.01133 -0.01188 0.31519 0.34706 29 1PX 0.02550 -0.00896 -0.01923 -0.35061 -0.04599 30 1PY 0.00384 -0.00566 0.01956 -0.35379 -0.40498 31 1PZ -0.00916 -0.00501 0.04314 -0.11058 -0.36917 32 11 C 1S 0.03068 -0.01138 0.00673 -0.01347 -0.00572 33 1PX -0.02788 0.01580 -0.05161 0.01635 -0.00248 34 1PY 0.01931 -0.00364 -0.00579 -0.02584 0.00265 35 1PZ -0.02715 0.00030 0.05055 -0.00012 0.01906 36 12 H 1S 0.00228 -0.00356 0.00046 0.04010 0.01194 37 13 H 1S -0.03434 -0.03881 -0.01772 0.00585 -0.00546 38 14 H 1S -0.00926 0.00446 -0.00346 0.05045 0.01593 39 15 S 1S -0.00699 -0.00106 0.02188 -0.00045 -0.00495 40 1PX -0.00215 0.00129 -0.00411 0.00315 0.03340 41 1PY 0.00341 0.00033 -0.00862 0.00534 0.06318 42 1PZ 0.00706 0.00002 -0.01969 -0.00280 -0.04862 43 1D 0 -0.00315 -0.00006 0.00750 0.00031 -0.00072 44 1D+1 0.00043 -0.00013 0.00042 0.00027 0.00906 45 1D-1 -0.00300 -0.00029 0.00861 -0.00044 -0.01135 46 1D+2 -0.00079 -0.00046 0.00543 -0.00299 -0.01284 47 1D-2 -0.00277 0.00022 0.00396 0.00294 -0.00678 48 16 O 1S -0.00226 -0.00061 0.00891 -0.00129 -0.03019 49 1PX 0.00890 0.00275 -0.03822 0.00840 0.01029 50 1PY -0.00363 0.00030 0.00695 0.00748 -0.00632 51 1PZ -0.01357 -0.00154 0.04362 -0.00100 -0.02387 52 17 O 1S 0.00119 -0.00015 -0.00110 0.00018 0.00233 53 1PX -0.00365 0.00003 0.00594 -0.00153 -0.02393 54 1PY -0.00055 -0.00028 0.00290 -0.00202 -0.02956 55 1PZ -0.00591 -0.00022 0.01559 0.00028 0.02535 56 18 H 1S 0.00362 -0.00290 0.00742 -0.01459 0.00768 57 19 H 1S -0.01958 0.00815 -0.00377 -0.01223 -0.01809 11 12 13 14 15 11 1PY 0.97834 12 1PZ 0.00806 1.08231 13 4 C 1S -0.46568 0.06603 1.08876 14 1PX 0.15468 -0.14074 -0.01596 0.90552 15 1PY -0.61281 0.09159 0.00352 -0.00241 0.92933 16 1PZ 0.04397 0.34333 0.01260 0.04192 0.00572 17 5 C 1S 0.01700 -0.00378 0.27352 -0.31100 -0.30243 18 1PX 0.02286 -0.01265 0.31506 -0.19600 -0.32300 19 1PY 0.03140 -0.01390 0.32561 -0.32893 -0.22878 20 1PZ 0.01559 0.01902 0.17392 -0.27159 -0.17244 21 6 C 1S 0.00874 0.00857 -0.00141 0.00013 0.00148 22 1PX 0.00782 0.05162 -0.01417 0.01926 0.02117 23 1PY -0.00796 0.01307 -0.00458 -0.00604 0.00802 24 1PZ 0.01087 -0.10895 -0.00983 -0.01977 0.00462 25 7 H 1S -0.02412 -0.00598 -0.01516 0.01397 -0.01749 26 8 H 1S 0.01785 -0.03537 0.00660 -0.00546 -0.00031 27 9 H 1S 0.00002 0.01404 0.04041 -0.01217 0.05804 28 10 C 1S 0.33933 0.10107 -0.01041 0.00723 -0.01085 29 1PX -0.37987 -0.46166 0.00586 0.02443 0.02211 30 1PY -0.22700 -0.01831 0.02077 -0.02998 0.01625 31 1PZ -0.07630 0.56373 -0.01174 -0.02951 -0.01711 32 11 C 1S 0.01774 -0.00493 0.31393 0.45804 -0.14866 33 1PX -0.03189 0.02562 -0.46215 -0.32994 0.23864 34 1PY 0.03148 0.00479 0.16245 0.25811 0.05939 35 1PZ -0.00560 -0.04583 -0.15330 -0.43615 0.02542 36 12 H 1S -0.05779 0.01002 -0.01412 0.01811 0.00345 37 13 H 1S -0.00080 -0.00375 0.05056 -0.04830 -0.04610 38 14 H 1S -0.06755 0.00889 -0.00500 -0.01296 -0.01676 39 15 S 1S 0.00349 0.01328 -0.00580 -0.04059 -0.00690 40 1PX 0.00255 -0.06006 -0.01289 -0.03054 -0.00567 41 1PY -0.00593 -0.10725 0.00187 0.00687 0.00482 42 1PZ 0.00816 0.09291 0.00517 0.05128 0.01120 43 1D 0 0.00237 0.00237 -0.00471 -0.01821 -0.00205 44 1D+1 -0.00258 -0.01887 0.00050 -0.00945 -0.00228 45 1D-1 0.00197 0.01967 -0.00156 -0.01666 -0.00355 46 1D+2 -0.00140 0.01964 0.00374 0.00754 0.00021 47 1D-2 0.00463 0.01793 -0.00161 -0.00640 -0.00177 48 16 O 1S 0.00660 0.05921 -0.00249 -0.00522 -0.00201 49 1PX -0.00013 -0.02298 0.01266 0.04643 0.00576 50 1PY 0.00746 0.02028 0.00503 -0.00823 -0.00238 51 1PZ 0.00518 0.04776 -0.00825 -0.06191 -0.01371 52 17 O 1S -0.00203 -0.00449 0.00483 0.00962 0.00105 53 1PX 0.00526 0.04486 -0.01055 -0.00837 0.00161 54 1PY -0.00092 0.05044 0.00288 0.01430 0.00033 55 1PZ -0.00130 -0.04868 -0.00465 -0.04997 -0.01088 56 18 H 1S 0.01758 -0.02796 -0.00589 -0.02335 0.01161 57 19 H 1S -0.00819 -0.01445 0.05113 -0.01686 0.06801 16 17 18 19 20 16 1PZ 0.87186 17 5 C 1S -0.17748 1.11340 18 1PX -0.29108 0.02416 1.01336 19 1PY -0.18924 -0.06220 -0.01874 1.07767 20 1PZ 0.19631 0.00726 -0.03327 -0.01062 1.05537 21 6 C 1S 0.00280 0.31378 -0.42432 0.16746 -0.21146 22 1PX -0.01191 0.43529 -0.26118 0.19659 -0.57215 23 1PY -0.00270 -0.14371 0.19412 0.04934 0.09300 24 1PZ 0.04191 0.21745 -0.57347 0.09478 0.59763 25 7 H 1S -0.02011 0.00351 0.00319 0.00443 0.00123 26 8 H 1S -0.00452 0.03949 -0.04684 0.01824 -0.02257 27 9 H 1S -0.00045 0.00789 0.00001 0.00269 -0.00025 28 10 C 1S -0.01443 0.02066 0.02295 0.02402 0.00720 29 1PX -0.04417 -0.02437 -0.00965 -0.02884 -0.04586 30 1PY 0.01855 -0.02181 -0.02820 -0.02098 0.00139 31 1PZ 0.05232 0.00127 -0.02126 0.00349 0.04756 32 11 C 1S 0.11810 -0.02084 -0.01760 0.00192 -0.00612 33 1PX -0.51888 0.02582 0.01282 0.02554 0.02983 34 1PY -0.02909 0.01990 -0.00319 -0.00150 0.00605 35 1PZ 0.54212 0.00926 0.02528 0.01293 -0.02871 36 12 H 1S 0.01276 0.56826 0.16817 -0.77523 0.08124 37 13 H 1S -0.02874 -0.02009 0.01659 -0.00986 0.00834 38 14 H 1S 0.00698 -0.01888 -0.01329 -0.01601 -0.00694 39 15 S 1S 0.08094 0.00229 -0.00204 0.00337 0.01259 40 1PX 0.03292 -0.00417 0.00795 -0.00357 -0.02634 41 1PY -0.01011 -0.00259 0.00872 -0.00361 -0.02656 42 1PZ -0.09950 0.00741 -0.01211 0.00526 0.04278 43 1D 0 0.02832 0.00096 0.00095 0.00087 0.00065 44 1D+1 0.01623 -0.00131 0.00231 -0.00101 -0.00761 45 1D-1 0.03200 0.00014 -0.00011 0.00057 0.00111 46 1D+2 -0.00269 0.00031 -0.00154 0.00008 0.00324 47 1D-2 0.01129 0.00067 -0.00222 0.00092 0.00688 48 16 O 1S 0.00707 0.00119 -0.00261 0.00173 0.00892 49 1PX -0.08115 -0.00201 0.00062 -0.00324 -0.00798 50 1PY 0.02257 0.00037 -0.00218 0.00000 0.00524 51 1PZ 0.12230 -0.00026 0.00100 0.00172 -0.00126 52 17 O 1S -0.00946 -0.00035 -0.00004 -0.00055 -0.00143 53 1PX -0.00383 0.00348 -0.00512 0.00369 0.02052 54 1PY -0.02322 0.00086 -0.00449 0.00091 0.01110 55 1PZ 0.09543 -0.00402 0.00504 -0.00268 -0.01918 56 18 H 1S 0.04283 0.04982 0.05527 0.04035 0.00935 57 19 H 1S 0.00626 -0.00819 -0.00885 -0.01159 -0.00470 21 22 23 24 25 21 6 C 1S 1.10838 22 1PX -0.05069 0.99898 23 1PY -0.03949 0.03976 1.00230 24 1PZ -0.02646 0.03619 0.02006 0.94545 25 7 H 1S -0.00227 -0.00463 -0.00289 0.00945 0.85241 26 8 H 1S -0.01802 0.00066 -0.01972 0.00088 0.01087 27 9 H 1S 0.04822 -0.01135 0.07230 -0.00687 0.00435 28 10 C 1S 0.00401 -0.00215 0.00040 0.00805 0.55933 29 1PX -0.00488 -0.01450 -0.00185 0.02813 0.61329 30 1PY -0.00632 0.00586 -0.00329 -0.01560 -0.16664 31 1PZ -0.00155 0.01730 -0.00088 -0.03698 0.49722 32 11 C 1S 0.02299 0.01818 -0.00852 0.03589 0.00304 33 1PX -0.02794 -0.07580 0.01303 0.06650 -0.00266 34 1PY 0.00286 -0.01098 -0.00093 0.03833 0.01360 35 1PZ -0.00742 0.06906 0.00329 -0.15989 0.00393 36 12 H 1S -0.01507 -0.01200 -0.00209 -0.00473 -0.00247 37 13 H 1S 0.57050 -0.54100 -0.52130 -0.27330 0.00041 38 14 H 1S 0.00471 0.00719 0.00016 -0.00020 0.00051 39 15 S 1S 0.00022 0.01711 -0.00018 -0.03406 0.00505 40 1PX 0.00004 0.00157 0.00027 -0.00337 0.00542 41 1PY 0.00011 -0.00444 0.00017 0.00993 0.03020 42 1PZ -0.00124 -0.02137 0.00013 0.03766 -0.01895 43 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00077 44 1D+1 0.00015 0.00251 -0.00011 -0.00444 0.00525 45 1D-1 0.00011 0.00668 -0.00008 -0.01313 -0.00657 46 1D+2 0.00008 0.00110 -0.00011 -0.00151 -0.00332 47 1D-2 0.00009 0.00303 0.00011 -0.00630 -0.00362 48 16 O 1S -0.00009 0.00258 -0.00012 -0.00553 -0.00458 49 1PX 0.00037 -0.01820 0.00037 0.03659 0.00092 50 1PY 0.00026 0.00493 0.00005 -0.00946 0.01001 51 1PZ 0.00057 0.02760 -0.00035 -0.05300 0.01229 52 17 O 1S 0.00016 -0.00104 -0.00007 0.00288 0.00241 53 1PX -0.00071 0.00035 0.00026 -0.00362 -0.01064 54 1PY -0.00003 -0.00191 -0.00010 0.00387 -0.00881 55 1PZ 0.00075 0.01869 -0.00021 -0.03485 0.01090 56 18 H 1S -0.00611 -0.00174 0.00145 -0.01836 0.04287 57 19 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00804 26 27 28 29 30 26 8 H 1S 0.84552 27 9 H 1S -0.01429 0.85669 28 10 C 1S -0.00659 -0.01189 1.13751 29 1PX 0.00743 0.00806 0.02478 0.96634 30 1PY 0.00556 0.01020 0.04825 -0.02240 1.06752 31 1PZ 0.00347 -0.00326 0.03907 0.13268 -0.06535 32 11 C 1S 0.00514 -0.00776 -0.02337 -0.03055 0.01841 33 1PX -0.00774 0.01133 -0.01418 -0.09526 0.03112 34 1PY 0.00118 -0.00586 -0.02088 -0.04444 0.01606 35 1PZ 0.00004 0.00075 0.01120 0.13528 -0.05924 36 12 H 1S -0.01187 0.01116 -0.00654 0.00779 0.00674 37 13 H 1S -0.01126 -0.01430 0.00550 -0.00661 -0.00398 38 14 H 1S -0.00016 0.00903 0.00983 0.01074 -0.00590 39 15 S 1S 0.00056 -0.00058 0.01089 0.05909 -0.02222 40 1PX -0.00063 0.00021 0.00328 0.00487 -0.00302 41 1PY -0.00021 0.00097 0.02830 0.01468 -0.00229 42 1PZ -0.00069 -0.00094 -0.02220 -0.06387 0.02534 43 1D 0 0.00006 -0.00021 0.00167 0.02180 -0.01063 44 1D+1 0.00016 0.00020 0.00390 0.00341 -0.00065 45 1D-1 0.00020 -0.00035 -0.00314 0.01664 -0.00769 46 1D+2 0.00031 -0.00003 -0.00206 0.00997 -0.00416 47 1D-2 -0.00016 -0.00038 -0.00208 0.01255 -0.00755 48 16 O 1S 0.00020 -0.00051 -0.00928 0.02949 -0.01452 49 1PX -0.00140 -0.00018 -0.03929 -0.11990 0.05419 50 1PY -0.00012 -0.00042 0.02073 0.07006 -0.01286 51 1PZ 0.00113 -0.00091 0.02600 0.15484 -0.06297 52 17 O 1S 0.00011 0.00015 0.00165 -0.00293 0.00132 53 1PX -0.00014 -0.00049 -0.00517 0.00612 -0.00187 54 1PY 0.00020 -0.00002 -0.00991 -0.00807 0.00191 55 1PZ 0.00037 0.00001 0.00805 0.04011 -0.01705 56 18 H 1S 0.00082 -0.00294 0.00273 0.01561 -0.01666 57 19 H 1S -0.00373 0.01978 0.55479 -0.11458 0.77321 31 32 33 34 35 31 1PZ 0.91763 32 11 C 1S 0.02290 1.12852 33 1PX 0.10852 0.06680 1.08290 34 1PY 0.04706 -0.01293 0.03993 1.17445 35 1PZ -0.22853 -0.00974 -0.03891 0.00713 1.15760 36 12 H 1S -0.00234 -0.01000 0.01205 -0.00586 -0.00368 37 13 H 1S 0.00052 -0.00759 0.01229 -0.00105 0.00396 38 14 H 1S -0.00547 0.54953 0.16718 -0.79242 -0.00477 39 15 S 1S -0.08669 0.00963 0.04400 0.02680 -0.07138 40 1PX -0.00868 -0.06332 -0.09444 -0.06353 0.18052 41 1PY -0.00491 -0.04586 -0.09156 -0.02122 0.14930 42 1PZ 0.05773 0.09606 0.17309 0.09983 -0.21195 43 1D 0 -0.03035 -0.00084 0.00668 0.00884 0.01041 44 1D+1 0.00276 -0.02120 -0.03376 -0.02328 0.04193 45 1D-1 -0.03186 -0.01116 -0.01284 -0.00346 0.00933 46 1D+2 -0.01054 0.00799 0.01003 0.01665 -0.02844 47 1D-2 -0.02400 0.01162 0.02495 0.01049 -0.04113 48 16 O 1S -0.04744 0.00576 0.01833 0.00153 -0.03313 49 1PX 0.16411 0.01793 0.01103 0.00045 -0.01857 50 1PY -0.08649 0.01491 0.02994 0.02562 -0.04549 51 1PZ -0.20572 -0.03519 -0.03475 -0.02296 0.00747 52 17 O 1S 0.00812 -0.00026 -0.00370 0.00189 -0.00689 53 1PX -0.01962 0.02983 0.05046 0.02363 -0.05417 54 1PY 0.00761 0.02016 0.02667 0.00495 -0.06222 55 1PZ -0.05010 -0.05177 -0.06764 -0.04615 0.08040 56 18 H 1S -0.01259 0.55012 0.45212 0.46140 0.47553 57 19 H 1S -0.22069 0.00842 0.00565 0.00553 0.00087 36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S -0.01474 0.85873 38 14 H 1S 0.01838 -0.00414 0.82329 39 15 S 1S -0.00061 0.00057 0.00029 1.88047 40 1PX -0.00107 -0.00078 -0.00339 -0.14690 0.80205 41 1PY 0.00017 -0.00089 -0.01820 -0.16435 0.06075 42 1PZ 0.00150 0.00189 0.00549 -0.15689 0.03570 43 1D 0 -0.00021 0.00021 -0.00590 0.09422 -0.07394 44 1D+1 -0.00025 -0.00030 0.00117 -0.02701 0.06196 45 1D-1 -0.00053 0.00008 -0.00449 0.03316 -0.02104 46 1D+2 0.00000 -0.00004 -0.00688 -0.00497 0.07126 47 1D-2 -0.00017 0.00021 -0.00008 0.15346 -0.05444 48 16 O 1S -0.00046 0.00041 0.00502 0.05189 -0.10915 49 1PX 0.00116 -0.00061 0.00716 0.13720 0.39232 50 1PY -0.00015 0.00003 -0.01423 -0.14135 0.29678 51 1PZ -0.00226 -0.00014 -0.00060 0.03049 -0.02141 52 17 O 1S 0.00014 -0.00019 0.00019 0.06717 0.32784 53 1PX 0.00025 0.00115 0.00192 -0.14879 -0.46100 54 1PY 0.00007 0.00021 0.00629 0.13389 0.38104 55 1PZ -0.00146 -0.00103 -0.00007 -0.00655 -0.37178 56 18 H 1S 0.00380 0.01036 0.01839 0.00041 -0.00782 57 19 H 1S 0.00930 -0.00081 0.00396 0.00534 -0.00481 41 42 43 44 45 41 1PY 0.82759 42 1PZ 0.03405 0.81838 43 1D 0 -0.08239 -0.02220 0.07277 44 1D+1 0.01705 0.05476 -0.00430 0.05370 45 1D-1 0.01229 0.01411 0.00919 -0.03958 0.04772 46 1D+2 -0.06768 0.01412 0.00044 0.01438 0.00166 47 1D-2 -0.06050 -0.07150 0.11013 -0.02982 0.03318 48 16 O 1S 0.32591 0.03467 -0.06598 0.00547 -0.01071 49 1PX 0.41308 0.00051 0.00848 -0.04428 0.01412 50 1PY -0.57101 -0.13832 0.20344 -0.01415 0.01278 51 1PZ -0.04561 0.57885 0.00868 -0.15389 0.23791 52 17 O 1S -0.10326 0.11875 -0.05295 0.04553 -0.02387 53 1PX 0.25040 -0.42664 0.12544 -0.17339 0.13338 54 1PY 0.42808 0.15173 0.04249 0.07172 0.02722 55 1PZ 0.08205 0.46750 0.19203 0.16050 -0.09077 56 18 H 1S 0.00676 0.06639 0.00877 -0.01165 -0.00953 57 19 H 1S 0.01382 0.00761 -0.00337 -0.00052 -0.00066 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 0.00372 0.20284 48 16 O 1S -0.05019 -0.09100 1.88482 49 1PX -0.27372 0.13304 -0.08239 1.62250 50 1PY 0.06489 0.35152 0.21816 0.14136 1.50545 51 1PZ -0.01045 0.05049 -0.01626 0.05345 0.01895 52 17 O 1S 0.04767 -0.08515 0.04256 -0.06757 -0.07502 53 1PX -0.03581 0.30145 -0.06491 0.06172 0.06686 54 1PY 0.27662 0.17017 -0.07690 -0.26400 0.10470 55 1PZ -0.09555 0.17832 -0.05429 0.08064 0.11895 56 18 H 1S 0.00067 -0.00095 -0.00354 0.01257 0.00385 57 19 H 1S -0.00229 -0.00414 0.00146 -0.00822 0.00554 51 52 53 54 55 51 1PZ 1.62607 52 17 O 1S -0.04432 1.87488 53 1PX 0.16100 0.23087 1.49510 54 1PY -0.05428 -0.09844 0.12713 1.62533 55 1PZ -0.22066 0.07410 -0.02046 0.02692 1.63786 56 18 H 1S -0.03784 0.00002 0.00956 -0.00264 -0.02634 57 19 H 1S 0.00529 0.00079 0.00048 -0.00378 -0.00342 56 57 56 18 H 1S 0.82142 57 19 H 1S -0.00043 0.85224 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX 0.00000 1.06686 3 1PY 0.00000 0.00000 0.98727 4 1PZ 0.00000 0.00000 0.00000 1.06150 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10996 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96137 7 1PY 0.00000 1.05512 8 1PZ 0.00000 0.00000 0.94332 9 3 C 1S 0.00000 0.00000 0.00000 1.08699 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99506 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97834 12 1PZ 0.00000 1.08231 13 4 C 1S 0.00000 0.00000 1.08876 14 1PX 0.00000 0.00000 0.00000 0.90552 15 1PY 0.00000 0.00000 0.00000 0.00000 0.92933 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.87186 17 5 C 1S 0.00000 1.11340 18 1PX 0.00000 0.00000 1.01336 19 1PY 0.00000 0.00000 0.00000 1.07767 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05537 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10838 22 1PX 0.00000 0.99898 23 1PY 0.00000 0.00000 1.00230 24 1PZ 0.00000 0.00000 0.00000 0.94545 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85241 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84552 27 9 H 1S 0.00000 0.85669 28 10 C 1S 0.00000 0.00000 1.13751 29 1PX 0.00000 0.00000 0.00000 0.96634 30 1PY 0.00000 0.00000 0.00000 0.00000 1.06752 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.91763 32 11 C 1S 0.00000 1.12852 33 1PX 0.00000 0.00000 1.08290 34 1PY 0.00000 0.00000 0.00000 1.17445 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.15760 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S 0.00000 0.85873 38 14 H 1S 0.00000 0.00000 0.82329 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80205 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82759 42 1PZ 0.00000 0.81838 43 1D 0 0.00000 0.00000 0.07277 44 1D+1 0.00000 0.00000 0.00000 0.05370 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 0.00000 0.20284 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62250 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50545 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62607 52 17 O 1S 0.00000 1.87488 53 1PX 0.00000 0.00000 1.49510 54 1PY 0.00000 0.00000 0.00000 1.62533 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63786 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82142 57 19 H 1S 0.00000 0.85224 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06686 3 1PY 0.98727 4 1PZ 1.06150 5 2 C 1S 1.10996 6 1PX 0.96137 7 1PY 1.05512 8 1PZ 0.94332 9 3 C 1S 1.08699 10 1PX 0.99506 11 1PY 0.97834 12 1PZ 1.08231 13 4 C 1S 1.08876 14 1PX 0.90552 15 1PY 0.92933 16 1PZ 0.87186 17 5 C 1S 1.11340 18 1PX 1.01336 19 1PY 1.07767 20 1PZ 1.05537 21 6 C 1S 1.10838 22 1PX 0.99898 23 1PY 1.00230 24 1PZ 0.94545 25 7 H 1S 0.85241 26 8 H 1S 0.84552 27 9 H 1S 0.85669 28 10 C 1S 1.13751 29 1PX 0.96634 30 1PY 1.06752 31 1PZ 0.91763 32 11 C 1S 1.12852 33 1PX 1.08290 34 1PY 1.17445 35 1PZ 1.15760 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82329 39 15 S 1S 1.88047 40 1PX 0.80205 41 1PY 0.82759 42 1PZ 0.81838 43 1D 0 0.07277 44 1D+1 0.05370 45 1D-1 0.04772 46 1D+2 0.09633 47 1D-2 0.20284 48 16 O 1S 1.88482 49 1PX 1.62250 50 1PY 1.50545 51 1PZ 1.62607 52 17 O 1S 1.87488 53 1PX 1.49510 54 1PY 1.62533 55 1PZ 1.63786 56 18 H 1S 0.82142 57 19 H 1S 0.85224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142695 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055099 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856690 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.088992 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543464 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823288 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638837 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.221162 2 C -0.069761 3 C -0.142695 4 C 0.204534 5 C -0.259799 6 C -0.055099 7 H 0.147586 8 H 0.154485 9 H 0.143310 10 C -0.088992 11 C -0.543464 12 H 0.160588 13 H 0.141271 14 H 0.176712 15 S 1.198156 16 O -0.638837 17 O -0.633177 18 H 0.178581 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066677 2 C 0.073549 3 C -0.142695 4 C 0.204534 5 C -0.099211 6 C 0.086172 10 C 0.206356 11 C -0.188172 15 S 1.198156 16 O -0.638837 17 O -0.633177 APT charges: 1 1 C -0.439062 2 C 0.039270 3 C -0.430392 4 C 0.489042 5 C -0.407809 6 C 0.118614 7 H 0.129431 8 H 0.201007 9 H 0.161241 10 C 0.039703 11 C -0.885601 12 H 0.183928 13 H 0.172893 14 H 0.227736 15 S 1.399878 16 O -0.536467 17 O -0.835905 18 H 0.186767 19 H 0.185702 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238055 2 C 0.200511 3 C -0.430392 4 C 0.489042 5 C -0.223880 6 C 0.291508 10 C 0.354836 11 C -0.471099 15 S 1.399878 16 O -0.536467 17 O -0.835905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8200 Y= 0.5603 Z= -0.3814 Tot= 2.9003 N-N= 3.373188257981D+02 E-N=-6.031542184013D+02 KE=-3.430482234612D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168746 -0.903649 2 O -1.101675 -1.079818 3 O -1.080567 -0.893101 4 O -1.018446 -1.014043 5 O -0.992436 -1.003334 6 O -0.905684 -0.908851 7 O -0.848910 -0.859795 8 O -0.775896 -0.777238 9 O -0.747695 -0.660466 10 O -0.716766 -0.679361 11 O -0.636860 -0.621363 12 O -0.613537 -0.579006 13 O -0.593753 -0.609622 14 O -0.561420 -0.453700 15 O -0.544902 -0.420827 16 O -0.540180 -0.425710 17 O -0.531514 -0.525524 18 O -0.518620 -0.427114 19 O -0.513139 -0.530807 20 O -0.496815 -0.469521 21 O -0.481646 -0.445758 22 O -0.457807 -0.442629 23 O -0.443683 -0.332515 24 O -0.436219 -0.436611 25 O -0.427621 -0.277567 26 O -0.401417 -0.384026 27 O -0.380378 -0.366204 28 O -0.343873 -0.288702 29 O -0.312829 -0.335550 30 V -0.038818 -0.289042 31 V -0.013124 -0.177995 32 V 0.022804 -0.163688 33 V 0.030644 -0.238844 34 V 0.040735 -0.195671 35 V 0.088663 -0.205844 36 V 0.100922 -0.068907 37 V 0.138648 -0.214481 38 V 0.140115 -0.210252 39 V 0.156073 -0.225791 40 V 0.165495 -0.197078 41 V 0.179586 -0.216238 42 V 0.185499 -0.207805 43 V 0.189861 -0.214364 44 V 0.203151 -0.217396 45 V 0.205690 -0.239013 46 V 0.209837 -0.244643 47 V 0.210869 -0.255824 48 V 0.212364 -0.238420 49 V 0.219697 -0.221981 50 V 0.221232 -0.212583 51 V 0.222691 -0.224487 52 V 0.234457 -0.256058 53 V 0.279216 -0.063813 54 V 0.288617 -0.119640 55 V 0.294512 -0.095717 56 V 0.299859 -0.102751 57 V 0.331062 -0.035815 Total kinetic energy from orbitals=-3.430482234612D+01 Exact polarizability: 159.968 -11.117 117.265 17.443 0.054 47.189 Approx polarizability: 127.258 -14.940 106.622 18.799 -1.836 37.927 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 --- -351.9963 -1.8669 -0.7677 -0.6485 0.0324 0.1667 Low frequencies --- 1.0996 66.0723 96.0262 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2911263 37.4163470 41.2889318 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 -- -351.9963 66.0722 96.0262 Red. masses -- 7.2558 7.5138 5.8464 Frc consts -- 0.5297 0.0193 0.0318 IR Inten -- 33.3679 3.0384 0.9193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7972 158.3921 218.3704 Red. masses -- 4.9993 13.1351 5.5500 Frc consts -- 0.0342 0.1942 0.1559 IR Inten -- 3.9355 6.9593 38.8677 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.18 -0.13 0.37 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 19 1 0.11 -0.08 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 7 8 9 A A A Frequencies -- 239.3040 291.8023 304.0049 Red. masses -- 3.7030 10.5742 10.8422 Frc consts -- 0.1249 0.5305 0.5904 IR Inten -- 8.3154 42.2071 109.4953 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 8 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 9 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 10 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.18 -0.05 0.12 0.18 12 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 13 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 14 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 15 16 0.08 0.04 -0.04 0.08 0.16 0.29 0.25 0.13 -0.21 16 8 0.05 0.03 -0.01 -0.27 0.00 -0.39 -0.46 -0.19 0.20 17 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 10 11 12 A A A Frequencies -- 347.9932 419.6421 436.5865 Red. masses -- 2.7383 2.6537 2.5807 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6533 4.4616 8.3407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 16 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 -0.02 -0.01 0.00 17 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 19 1 -0.28 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 13 14 15 A A A Frequencies -- 448.2732 489.4047 558.2201 Red. masses -- 2.8238 4.8027 6.7800 Frc consts -- 0.3343 0.6778 1.2448 IR Inten -- 7.6132 0.5106 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 16 17 18 A A A Frequencies -- 707.5870 712.7301 747.6355 Red. masses -- 1.4257 1.7224 1.1253 Frc consts -- 0.4206 0.5155 0.3706 IR Inten -- 21.3658 0.7273 7.4918 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.13 0.05 0.00 -0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 0.01 0.23 0.07 -0.28 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.8084 822.3797 855.4365 Red. masses -- 1.2852 5.2347 2.8850 Frc consts -- 0.5015 2.0859 1.2438 IR Inten -- 51.7401 5.3694 28.7243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.2948 897.8351 945.4503 Red. masses -- 4.4872 1.5965 1.5384 Frc consts -- 2.1097 0.7582 0.8102 IR Inten -- 84.4980 15.9031 6.2973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 0.06 -0.09 0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 -0.02 0.05 -0.01 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 0.06 0.12 -0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 0.04 0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 0.05 -0.10 -0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 8 1 0.21 0.10 -0.25 -0.16 -0.01 0.33 0.01 0.03 0.11 9 1 0.25 -0.07 -0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 -0.07 -0.11 -0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 -0.10 0.08 -0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 -0.02 0.13 0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 0.42 0.05 0.18 15 16 0.01 0.09 0.05 0.00 0.02 0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 18 1 0.14 0.12 -0.31 -0.15 0.06 0.06 -0.46 0.40 -0.05 19 1 0.05 -0.18 -0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6293 962.5849 985.6918 Red. masses -- 1.5444 1.5124 1.6818 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0017 1.4712 3.7818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.30 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 28 29 30 A A A Frequencies -- 1040.6060 1057.9974 1106.3790 Red. masses -- 1.3832 1.2667 1.7929 Frc consts -- 0.8825 0.8354 1.2930 IR Inten -- 122.4487 19.9339 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.08 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9230 1178.5471 1194.4448 Red. masses -- 1.3700 11.5423 1.0587 Frc consts -- 1.0992 9.4458 0.8900 IR Inten -- 11.9866 266.7989 1.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1271.4525 1301.9128 1322.5591 Red. masses -- 1.3233 1.1476 1.2029 Frc consts -- 1.2604 1.1461 1.2396 IR Inten -- 1.0043 27.1247 23.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6758 1382.1687 1448.0938 Red. masses -- 1.9054 1.9548 6.5200 Frc consts -- 2.0755 2.2002 8.0555 IR Inten -- 7.1979 14.5405 16.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 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 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 19 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 40 41 42 A A A Frequencies -- 1572.6231 1651.0348 1658.7658 Red. masses -- 8.3336 9.6259 9.8552 Frc consts -- 12.1432 15.4598 15.9766 IR Inten -- 140.3347 98.3937 18.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.09 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.18 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.07 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.03 0.05 -0.09 0.16 -0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2570 2707.7747 2709.9603 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0368 4.7356 4.7332 IR Inten -- 48.7138 34.8339 63.5996 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.02 0.00 0.02 -0.07 0.00 0.16 -0.52 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 46 47 48 A A A Frequencies -- 2743.9002 2746.8398 2756.4976 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5770 50.1442 71.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.1971 2765.5681 2776.0294 Red. masses -- 1.0565 1.0747 1.0549 Frc consts -- 4.7460 4.8427 4.7896 IR Inten -- 225.0961 209.3494 112.2446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 0.11 0.00 0.06 -0.22 0.00 -0.19 0.76 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.316822612.119533048.79831 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01126 0.69091 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.9 (Joules/Mol) 82.76815 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.06 138.16 155.10 227.89 314.19 (Kelvin) 344.30 419.84 437.39 500.68 603.77 628.15 644.96 704.14 803.15 1018.06 1025.46 1075.68 1170.89 1183.22 1230.78 1285.25 1291.78 1360.29 1374.94 1384.94 1418.19 1497.20 1522.22 1591.83 1678.94 1695.66 1718.54 1829.33 1873.16 1902.87 1956.27 1988.63 2083.48 2262.65 2375.47 2386.59 2495.21 3895.88 3899.02 3947.86 3952.08 3965.98 3972.74 3979.03 3994.08 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856081D-44 -44.067485 -101.469134 Total V=0 0.399866D+17 16.601914 38.227321 Vib (Bot) 0.104501D-57 -57.980879 -133.505908 Vib (Bot) 1 0.312309D+01 0.494585 1.138824 Vib (Bot) 2 0.213882D+01 0.330173 0.760252 Vib (Bot) 3 0.190085D+01 0.278949 0.642303 Vib (Bot) 4 0.127699D+01 0.106187 0.244505 Vib (Bot) 5 0.906434D+00 -0.042664 -0.098237 Vib (Bot) 6 0.819639D+00 -0.086377 -0.198891 Vib (Bot) 7 0.654707D+00 -0.183953 -0.423568 Vib (Bot) 8 0.624154D+00 -0.204708 -0.471358 Vib (Bot) 9 0.530871D+00 -0.275011 -0.633237 Vib (Bot) 10 0.418541D+00 -0.378262 -0.870980 Vib (Bot) 11 0.397034D+00 -0.401172 -0.923733 Vib (Bot) 12 0.383087D+00 -0.416703 -0.959494 Vib (Bot) 13 0.338967D+00 -0.469842 -1.081852 Vib (Bot) 14 0.278907D+00 -0.554540 -1.276875 Vib (V=0) 0.488113D+03 2.688520 6.190546 Vib (V=0) 1 0.366286D+01 0.563821 1.298245 Vib (V=0) 2 0.269648D+01 0.430798 0.991948 Vib (V=0) 3 0.246551D+01 0.391908 0.902400 Vib (V=0) 4 0.187139D+01 0.272164 0.626680 Vib (V=0) 5 0.153519D+01 0.186163 0.428656 Vib (V=0) 6 0.146011D+01 0.164385 0.378511 Vib (V=0) 7 0.132380D+01 0.121821 0.280504 Vib (V=0) 8 0.129973D+01 0.113853 0.262157 Vib (V=0) 9 0.122926D+01 0.089645 0.206414 Vib (V=0) 10 0.115206D+01 0.061473 0.141548 Vib (V=0) 11 0.113846D+01 0.056319 0.129680 Vib (V=0) 12 0.112989D+01 0.053034 0.122116 Vib (V=0) 13 0.110407D+01 0.042996 0.099002 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956930D+06 5.980880 13.771486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001513 -0.000002249 0.000003175 2 6 0.000000172 -0.000000740 -0.000005026 3 6 -0.000006970 0.000002727 0.000005360 4 6 -0.000034279 0.000016874 -0.000002729 5 6 0.000004059 0.000001739 0.000003617 6 6 0.000000942 0.000002764 -0.000004575 7 1 0.000011778 -0.000001402 -0.000010435 8 1 -0.000000082 0.000000167 -0.000000459 9 1 0.000003507 0.000000353 -0.000006621 10 6 0.000005105 -0.000029718 -0.000011929 11 6 0.000039470 0.000011829 -0.000025329 12 1 -0.000001358 -0.000000360 0.000001832 13 1 -0.000001528 -0.000000488 0.000002589 14 1 -0.000000687 -0.000006128 0.000003159 15 16 -0.000017321 0.000002021 -0.000002710 16 8 -0.000018456 0.000014658 -0.000000976 17 8 0.000029544 -0.000004640 0.000000254 18 1 -0.000014295 -0.000010079 0.000040622 19 1 0.000001913 0.000002672 0.000010181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040622 RMS 0.000012739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040653 RMS 0.000011781 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 --- -0.04666 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01498 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02522 0.02690 0.02820 0.03043 0.03254 Eigenvalues --- 0.03492 0.06194 0.07604 0.07986 0.08866 Eigenvalues --- 0.09862 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13818 0.14800 0.14983 0.16398 Eigenvalues --- 0.19377 0.22345 0.25546 0.26235 0.26446 Eigenvalues --- 0.26660 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30879 0.40267 0.41084 0.43437 0.45177 Eigenvalues --- 0.49217 0.62218 0.64060 0.67297 0.70977 Eigenvalues --- 0.92352 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.69502 -0.31186 0.28432 -0.25504 0.24056 R14 R19 A27 R9 R7 1 0.16515 -0.16042 0.14716 -0.12462 -0.11199 Angle between quadratic step and forces= 66.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035402 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00000 0.00000 -0.00002 -0.00002 2.55901 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 -0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59003 -0.00001 0.00000 -0.00010 -0.00010 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59239 0.00003 0.00000 0.00002 0.00002 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00001 0.00000 0.00001 0.00001 2.04830 R14 4.17114 0.00000 0.00000 -0.00002 -0.00002 4.17112 R15 3.92536 -0.00001 0.00000 0.00066 0.00066 3.92602 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.04578 0.00001 0.00000 0.00002 0.00002 2.04580 R18 2.05047 0.00001 0.00000 0.00001 0.00001 2.05049 R19 2.74759 0.00001 0.00000 -0.00006 -0.00006 2.74753 R20 2.69824 0.00003 0.00000 0.00004 0.00004 2.69828 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A5 2.11722 0.00000 0.00000 0.00002 0.00002 2.11725 A6 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10293 0.00000 0.00000 0.00006 0.00006 2.10299 A9 2.11024 0.00000 0.00000 -0.00008 -0.00008 2.11016 A10 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16430 0.00000 0.00000 0.00008 0.00008 2.16438 A20 1.67323 0.00002 0.00000 -0.00018 -0.00018 1.67305 A21 2.13112 0.00000 0.00000 0.00010 0.00010 2.13122 A22 1.97836 0.00000 0.00000 -0.00014 -0.00014 1.97823 A23 1.72878 -0.00002 0.00000 0.00025 0.00025 1.72903 A24 2.12643 0.00000 0.00000 -0.00005 -0.00005 2.12638 A25 2.14666 -0.00001 0.00000 -0.00001 -0.00001 2.14664 A26 1.94804 0.00000 0.00000 -0.00007 -0.00007 1.94797 A27 2.24701 -0.00001 0.00000 -0.00004 -0.00004 2.24697 A28 1.87683 0.00002 0.00000 -0.00059 -0.00059 1.87624 A29 2.12853 0.00003 0.00000 -0.00030 -0.00030 2.12823 D1 -0.02038 0.00000 0.00000 -0.00005 -0.00005 -0.02043 D2 3.13302 -0.00001 0.00000 -0.00022 -0.00022 3.13280 D3 3.12316 0.00000 0.00000 0.00003 0.00003 3.12319 D4 -0.00663 0.00000 0.00000 -0.00014 -0.00014 -0.00677 D5 -0.00473 0.00000 0.00000 -0.00012 -0.00012 -0.00484 D6 3.13773 0.00000 0.00000 -0.00014 -0.00014 3.13759 D7 3.13500 0.00000 0.00000 -0.00019 -0.00019 3.13481 D8 -0.00573 0.00000 0.00000 -0.00022 -0.00022 -0.00595 D9 0.02934 0.00000 0.00000 0.00019 0.00019 0.02953 D10 3.03850 -0.00001 0.00000 0.00002 0.00002 3.03852 D11 -3.12357 0.00000 0.00000 0.00035 0.00035 -3.12322 D12 -0.11442 0.00000 0.00000 0.00018 0.00018 -0.11423 D13 -0.01391 0.00001 0.00000 -0.00016 -0.00016 -0.01407 D14 3.00435 0.00001 0.00000 -0.00008 -0.00008 3.00427 D15 -3.02248 0.00001 0.00000 -0.00001 -0.00001 -3.02249 D16 -0.00422 0.00002 0.00000 0.00007 0.00007 -0.00415 D17 2.88263 0.00002 0.00000 0.00096 0.00096 2.88359 D18 -1.92689 0.00003 0.00000 0.00046 0.00046 -1.92643 D19 -0.10218 0.00002 0.00000 0.00067 0.00067 -0.10151 D20 -0.39508 0.00001 0.00000 0.00080 0.00080 -0.39428 D21 1.07859 0.00003 0.00000 0.00030 0.00030 1.07889 D22 2.90330 0.00001 0.00000 0.00050 0.00050 2.90380 D23 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D24 -3.13221 0.00000 0.00000 0.00011 0.00011 -3.13211 D25 -3.02976 -0.00001 0.00000 -0.00007 -0.00007 -3.02983 D26 0.13127 -0.00001 0.00000 0.00003 0.00003 0.13130 D27 -3.04845 -0.00001 0.00000 0.00016 0.00016 -3.04830 D28 0.49564 0.00003 0.00000 0.00058 0.00058 0.49622 D29 -0.03383 0.00000 0.00000 0.00024 0.00024 -0.03359 D30 -2.77291 0.00004 0.00000 0.00066 0.00066 -2.77225 D31 0.01999 0.00000 0.00000 0.00013 0.00013 0.02013 D32 -3.12250 0.00000 0.00000 0.00017 0.00017 -3.12234 D33 3.14131 -0.00001 0.00000 0.00003 0.00003 3.14134 D34 -0.00119 0.00000 0.00000 0.00006 0.00006 -0.00113 D35 -0.98753 -0.00002 0.00000 -0.00093 -0.00093 -0.98846 D36 3.13364 -0.00001 0.00000 -0.00104 -0.00104 3.13260 D37 -1.33187 -0.00001 0.00000 0.00002 0.00002 -1.33185 D38 -1.82074 -0.00001 0.00000 0.00032 0.00032 -1.82041 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-5.721052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3706 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,16) 2.2073 -DE/DX = 0.0 ! ! R15 R(10,16) 2.0772 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,16) 1.454 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1827 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9396 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6892 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3079 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9997 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1582 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4888 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9076 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5125 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6111 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.002 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3789 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6463 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5297 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0054 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.8688 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.1041 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3519 -DE/DX = 0.0 ! ! A23 A(16,10,19) 99.0518 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.8355 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.9944 -DE/DX = 0.0 ! ! A26 A(14,11,18) 111.6147 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.744 -DE/DX = 0.0 ! ! A28 A(7,16,15) 107.5343 -DE/DX = 0.0 ! ! A29 A(10,16,15) 121.9557 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1675 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5088 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9437 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.38 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2709 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7789 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6222 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.328 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6813 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.093 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9672 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5555 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7968 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1366 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1753 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2419 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.1624 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -110.4027 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -5.8544 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.6364 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 61.7985 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.3468 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5759 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4627 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5922 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.521 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6635 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 28.3983 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9381 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -158.8763 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1455 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9063 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9836 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0681 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) -56.5812 -DE/DX = 0.0 ! ! D36 D(19,10,16,15) 179.5445 -DE/DX = 0.0 ! ! D37 D(17,15,16,7) -76.3104 -DE/DX = 0.0 ! ! D38 D(17,15,16,10) -104.3206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|CD2413|21-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.010593,0.271316,-0.592889|C,-2.130532,1.1 97245,-0.143497|C,-0.885385,0.81556,0.513556|C,-0.584523,-0.60627,0.64 6388|C,-1.565406,-1.555319,0.124843|C,-2.718567,-1.139808,-0.450994|H, 0.866769,1.593437,1.533326|H,-3.947677,0.55254,-1.068082|H,-2.328204,2 .264715,-0.248028|C,0.042772,1.766045,0.850609|C,0.631739,-1.044025,1. 105733|H,-1.336668,-2.614424,0.236423|H,-3.457519,-1.84929,-0.823868|H ,0.889856,-2.095189,1.125941|S,1.983856,-0.168529,-0.603823|O,1.459613 ,1.186701,-0.553573|O,3.254619,-0.651843,-0.167571|H,1.247619,-0.46802 4,1.788579|H,-0.06675,2.80536,0.563528||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0037277|RMSD=1.294e-009|RMSF=1.274e-005|ZeroPoint=0.1318994 |Thermal=0.1421263|Dipole=-1.1094693,0.2204528,-0.1500652|DipoleDeriv= -0.4385338,-0.1803164,-0.0559999,-0.0573316,-0.579331,-0.0692036,-0.08 0133,-0.079177,-0.2993214,0.2348664,0.3609014,0.1280579,0.0157647,-0.1 349913,0.0274358,0.1275236,0.1682283,0.0179339,-0.3815276,-0.4161195,- 0.0460431,-0.1040401,-0.6594891,-0.1126585,-0.0098135,-0.1902043,-0.25 016,0.9197736,-0.3513493,0.0131729,0.1407249,0.3032234,0.1353068,0.233 5203,-0.1169446,0.2441287,-0.5685509,0.3347785,-0.0230926,-0.119214,-0 .3184674,-0.0120096,-0.1547179,0.1921542,-0.3364071,-0.0219088,-0.2505 581,-0.0378614,-0.1664638,0.4049892,-0.0133542,-0.015195,-0.1205162,-0 .0272376,0.1420753,0.0877691,0.0701718,0.0052137,0.0621902,0.003517,0. 0477398,0.1448089,0.1840267,0.3166884,0.0008037,0.0500664,-0.0843952,0 .0888118,-0.0316675,0.0780498,-0.0003684,0.1975218,0.0946293,-0.058751 2,-0.0250451,-0.0679689,0.2681956,-0.0091638,-0.021529,-0.0281185,0.12 08985,0.1941048,0.4589072,-0.0499174,0.0891163,-0.0279205,0.0826398,-0 .2384031,-0.1559091,-0.0470764,-1.4150118,0.3759809,0.1247507,-0.14421 27,-0.4785376,0.0751452,0.313116,0.0256502,-0.7632535,0.0917804,-0.023 89,-0.0313658,-0.0062922,0.3035954,-0.0323628,-0.0339878,-0.0172037,0. 1564094,0.2275178,0.0657409,0.0271195,0.1599042,0.1390105,0.0559773,0. 0512311,0.0275649,0.1521513,0.1622188,-0.0622969,0.0028296,-0.0667206, 0.3223071,-0.0723056,-0.0372419,0.0073559,0.1986814,2.154628,-0.485124 2,-0.1830629,0.2472895,1.090504,-0.2857517,0.269744,-0.1306078,0.95450 3,-0.6136472,-0.1630066,-0.1513923,-0.121503,-0.524957,0.3096565,0.079 3182,0.2005336,-0.470797,-1.4392066,0.3722146,0.1453891,0.182011,-0.63 4916,-0.1101929,-0.5336413,0.1461756,-0.4335931,0.2428051,-0.0591382,0 .0479464,0.08772,0.0321259,0.0349415,-0.0665892,0.0026091,0.285369,0.0 972949,-0.0065015,-0.0057351,0.0104572,0.3435934,0.024014,-0.0089391,- 0.0760269,0.1162188|Polar=159.9676912,-11.1172931,117.26505,17.4433382 ,0.0541925,47.1887108|HyperPolar=236.8401756,241.6830606,-25.2034512,2 9.3335034,-432.4740599,-0.7156067,46.4839345,174.7709292,34.0852349,-9 8.9600939|PG=C01 [X(C8H8O2S1)]|NImag=1||0.56429474,0.10955622,0.675425 48,0.21861520,0.05785295,0.24591033,-0.25575762,-0.16545467,-0.1000817 6,0.58012631,-0.21544375,-0.27513026,-0.11001894,0.12861147,0.65468133 ,-0.10022994,-0.08436360,-0.11095002,0.22498584,0.06280907,0.25532963, -0.05023956,-0.04154575,-0.02943513,-0.19324023,0.06675240,-0.06559512 ,0.61753697,-0.01744027,-0.00061600,-0.00850083,0.06418152,-0.07613297 ,0.03818991,0.08279011,0.67313397,-0.02825364,-0.02026977,-0.00785809, -0.07078890,0.03626476,-0.10151162,0.20779866,0.01382744,0.24468163,-0 .00944969,-0.02354246,-0.00233128,0.00488670,0.03222264,-0.00015112,-0 .09199921,0.00688178,-0.01388725,0.67578216,-0.00380785,-0.01178744,-0 .00203383,0.03344938,-0.01806502,0.01495662,0.05736047,-0.23282796,0.0 2313632,-0.05259092,0.61506309,-0.00293408,-0.01091360,-0.00506799,0.0 0011213,0.01703977,0.00436311,-0.01362785,0.00175124,-0.07511226,0.221 33498,-0.00641002,0.26084022,-0.00606680,0.06684058,-0.00667571,-0.025 62566,-0.00699445,-0.01259884,0.02218233,-0.00843101,0.00803440,-0.125 61831,-0.08291366,-0.03284136,0.66102289,0.03483922,-0.02265030,0.0173 2149,-0.00336386,-0.00798641,-0.00188665,-0.01224644,-0.03837226,-0.00 768421,-0.09215897,-0.16087806,-0.05130757,-0.07293945,0.54989040,-0.0 0623822,0.03426685,0.00366737,-0.01327244,-0.00381355,-0.00715192,0.00 736914,-0.00254126,0.01071542,-0.02767543,-0.04661170,-0.08677023,0.26 222666,-0.03152354,0.26714167,-0.07901967,0.01176905,-0.00578189,0.026 07728,-0.01030005,0.01026529,-0.01703638,-0.00647926,-0.00660198,-0.06 131971,-0.01790056,-0.03262957,-0.38593659,0.13580535,-0.16209456,0.64 591697,0.06848184,-0.25750644,0.03341874,-0.04610936,-0.06611461,-0.02 332157,0.01860422,0.00250523,0.00836314,0.01049007,0.02055594,0.004857 57,0.08404102,-0.11779286,0.04071039,-0.07544542,0.57915116,-0.0057501 5,0.00535897,-0.06994361,0.00986267,-0.00557437,0.01081567,-0.00644287 ,-0.00298863,-0.00684068,-0.03361852,-0.00906674,-0.01139563,-0.163015 04,0.06767830,-0.14048541,0.25339173,-0.03609121,0.26747293,-0.0002090 1,-0.00007440,0.00015648,0.00082410,-0.00142839,-0.00387596,-0.0257332 6,-0.00912312,-0.01948354,-0.00143445,0.00006950,0.00077579,0.00001693 ,0.00030840,0.00005465,-0.00004415,-0.00002789,-0.00018931,0.16852080, -0.00051203,0.00001639,-0.00025600,-0.00156064,-0.00143709,0.00077782, -0.01885155,0.00277434,-0.01200290,-0.00113511,-0.00097055,-0.00126505 ,0.00026589,0.00007817,0.00035475,-0.00008087,0.00036892,0.00002296,-0 .02036135,0.04847701,0.00085035,0.00216850,0.00009619,-0.00521995,-0.0 0048025,0.00312800,-0.00927117,0.00497097,-0.00173863,0.00466400,-0.00 422119,0.00008048,-0.00132628,-0.00038309,-0.00086249,0.00094027,-0.00 164909,0.00069449,0.11428319,-0.01818607,0.12374054,-0.17333201,0.0416 5191,-0.06724270,-0.03062628,-0.00610783,-0.01821901,0.00123201,-0.000 92752,-0.00338228,-0.00014665,0.00004974,-0.00005683,0.00071942,0.0002 1412,-0.00053700,-0.00864778,0.01407312,-0.00755007,-0.00028343,0.0000 6756,0.00009888,0.21105774,0.04137562,-0.04645833,0.02102144,-0.018303 15,0.00359520,-0.00938756,-0.00142356,-0.00147712,-0.00061759,0.000135 89,-0.00009331,0.00001817,0.00009684,-0.00314307,0.00002940,0.02634164 ,-0.01985674,0.01326605,-0.00000819,-0.00006843,0.00003562,-0.04781316 ,0.06774990,-0.06707481,0.02130591,-0.07484007,-0.01842161,-0.00320988 ,-0.00402698,-0.00337597,-0.00084757,0.00590870,-0.00020831,0.00026765 ,0.00012452,-0.00053748,0.00008823,0.00148638,-0.00750823,0.00699502,0 .00257408,0.00026432,-0.00011631,-0.00049830,0.09549312,-0.02410359,0. 07121357,0.00249436,-0.02103693,-0.00210884,-0.04142317,0.03332005,0.0 0043996,-0.01256751,0.02623076,-0.01009448,-0.00208806,-0.00034870,-0. 00224163,0.00043572,0.00007824,0.00026646,0.00014671,-0.00093040,-0.00 411762,0.00004672,0.00005476,0.00005431,-0.00041077,-0.00085247,0.0009 6092,0.05589341,-0.00756735,-0.03655759,-0.00386166,0.03263634,-0.2103 8957,0.01717843,0.01358000,-0.01458450,0.00717612,0.00112353,0.0009111 0,0.00062248,-0.00083470,0.00037573,-0.00042422,-0.00105227,-0.0020269 4,-0.00054848,-0.00007697,-0.00005842,0.00012738,-0.00075085,0.0001339 7,-0.00036146,-0.03734954,0.26217047,-0.00215384,-0.01042678,0.0055231 9,0.00070382,0.01752365,-0.04203793,-0.01037121,0.01278973,0.00112381, -0.00214381,0.00043269,0.00093040,0.00004862,-0.00010749,-0.00002783,- 0.00389945,-0.00074570,0.00610364,0.00005220,0.00001091,-0.00001565,0. 00094690,-0.00042839,-0.00178155,0.01716661,-0.01979338,0.03175068,0.0 0349044,0.02000247,0.00098045,-0.06383430,-0.01987100,-0.03514586,-0.2 1518218,-0.14349949,-0.06073261,0.04102824,-0.04862476,0.01779494,-0.0 1070684,-0.00308449,-0.00834927,0.00906757,-0.01296062,0.00434569,-0.1 3775984,0.02349787,-0.10178726,-0.00056263,-0.00027548,-0.00027910,-0. 00164908,0.00084894,-0.00061554,0.41370159,0.00374190,0.00823977,0.001 85361,-0.02012781,0.00306599,-0.01255126,-0.19397503,-0.25895781,-0.06 577692,-0.00654126,-0.05679658,-0.00089047,-0.00373643,-0.00468788,-0. 00301171,0.00391786,-0.00553203,0.00178253,0.02382886,-0.03899514,0.01 685711,-0.00017583,0.00013029,0.00012635,0.00080808,0.00043499,0.00075 550,0.16736954,0.57874251,-0.00376485,-0.00356674,-0.00007590,-0.01686 812,-0.00891833,-0.00318523,-0.09260467,-0.09425519,-0.08997137,-0.010 50877,0.00692049,0.00126120,0.00255874,0.00146624,0.00438774,-0.002323 22,0.00413463,-0.00103176,-0.08976419,0.02038691,-0.10685933,0.0001729 0,-0.00035172,0.00007631,-0.00074641,-0.00011233,-0.00064547,0.2183670 3,0.02125297,0.24686587,0.00356947,0.01828082,0.00133611,-0.01344129,- 0.00231946,-0.00914027,0.00996650,0.07430441,0.00306024,-0.33503551,0. 09117027,-0.10766577,-0.06512535,-0.01648986,-0.03757545,0.01280108,-0 .01960837,0.00557641,0.00018253,-0.00011008,-0.00499294,0.00023527,-0. 00022308,0.00045613,0.00003843,-0.00058970,0.00031228,-0.04502905,-0.0 0985452,0.01479973,0.53394289,0.00125211,0.00169047,0.00066146,-0.0019 9866,-0.00325425,-0.00070074,0.03418836,-0.02358021,0.01378334,0.12701 540,-0.11235382,0.04349561,-0.01575958,0.00790299,-0.00600286,-0.00155 005,-0.00313278,-0.00079991,-0.00031489,-0.00190135,-0.00073186,-0.000 19083,0.00009240,-0.00011280,0.00069245,-0.00027225,0.00033451,-0.0007 9368,-0.00737702,0.00333988,-0.13000788,0.45807495,-0.00065155,-0.0029 0638,0.00001024,0.00185733,0.00054075,0.00349325,-0.01286728,-0.001790 05,0.00207483,-0.15296402,0.05410722,-0.11532346,-0.02247160,-0.001517 92,0.00004899,-0.00281144,0.00105427,0.00008707,-0.00054929,-0.0003447 2,0.00130795,0.00018307,0.00002486,-0.00030398,0.00010950,-0.00003420, -0.00020057,0.01414375,0.00100811,-0.00730009,0.25494033,0.01040190,0. 24964589,-0.00063768,0.00056018,-0.00426229,0.00004421,-0.00015808,-0. 00000334,-0.00113004,-0.00083906,-0.00162247,0.00300186,-0.02010902,-0 .00222432,-0.04332299,0.03703274,-0.00106316,-0.01327644,0.02904881,-0 .00957369,0.00000975,0.00003063,0.00002309,-0.00009810,0.00042231,0.00 009672,-0.00019920,0.00000648,0.00036465,0.00003221,-0.00049644,0.0001 4070,-0.00165869,-0.00062372,-0.00013808,0.05892798,0.00103088,0.00084 546,0.00048163,-0.00080810,0.00033567,-0.00034608,-0.00081439,-0.00069 613,-0.00067083,-0.00873838,-0.03180983,-0.00479923,0.03715512,-0.2092 9934,0.01826521,0.01718030,-0.01883677,0.00851919,-0.00004513,0.000040 62,-0.00008783,0.00011656,-0.00012373,0.00005024,0.00008257,-0.0002246 8,0.00004709,-0.00013446,-0.00045052,0.00031913,-0.00011170,-0.0010041 6,-0.00017342,-0.04499967,0.26018920,-0.00415951,0.00049053,0.00571437 ,-0.00024757,-0.00000863,-0.00009623,-0.00125582,-0.00111803,0.0010674 1,-0.00280486,-0.01014087,0.00550739,-0.00084850,0.01831659,-0.0413537 5,-0.00958757,0.01429093,0.00123227,0.00005714,-0.00002272,-0.00002523 ,0.00008944,0.00019941,-0.00023353,0.00037609,0.00000180,-0.00073639,0 .00021261,-0.00014502,-0.00014789,-0.00000565,-0.00044096,-0.00100594, 0.01815635,-0.02160570,0.03149046,0.00445130,-0.00327030,-0.00136852,0 .00013712,0.00082390,-0.00102330,0.00017811,0.00055082,0.00022309,-0.0 0072257,0.00025634,-0.00450440,-0.03151429,-0.01320533,-0.01899492,-0. 12065510,-0.08137144,-0.03910135,0.00000279,-0.00001866,-0.00004842,0. 00055249,0.00053646,0.00034245,0.00002097,0.00001681,0.00029006,-0.000 32869,-0.00010801,0.00017164,0.00012351,-0.00009028,0.00008602,-0.0009 7732,0.00040677,0.00068024,0.14892936,-0.01609061,-0.03541587,-0.00823 659,0.00097732,-0.00278561,0.00048248,0.00018907,0.00049072,0.00017198 ,0.00026820,-0.00106196,0.00004622,-0.00000997,0.00634930,0.00003151,- 0.08161196,-0.11222308,-0.04116766,-0.00001136,-0.00003426,-0.00004570 ,-0.00000510,-0.00060852,-0.00000465,-0.00031157,-0.00033482,-0.000163 83,-0.00022766,-0.00001667,0.00001682,0.00086717,0.00032110,0.00012497 ,0.00053371,0.00085339,0.00027754,0.09564971,0.14457780,-0.00144946,-0 .00192169,0.00646091,-0.00091314,0.00048010,0.00164772,0.00015071,-0.0 0003788,-0.00002158,-0.00480735,0.00020373,0.00610815,-0.01889847,-0.0 0662431,-0.00323517,-0.03906631,-0.04093867,-0.06298961,-0.00000724,-0 .00003484,0.00001218,0.00034264,0.00027946,0.00004598,0.00028716,0.000 02436,-0.00040540,0.00014047,0.00006934,-0.00031481,0.00044842,-0.0001 3346,-0.00069913,0.00070252,0.00020325,-0.00199372,0.06323859,0.048380 94,0.05531219,-0.00019326,-0.00038189,0.00002278,0.00027819,0.00057753 ,0.00021333,-0.00181510,-0.00054098,-0.00380458,-0.01541970,0.03172688 ,-0.00597869,-0.00149833,0.00042610,0.00110700,-0.00007760,0.00055955, -0.00001501,0.00010757,-0.00000540,0.00008838,0.00000164,0.00000105,-0 .00002341,-0.00006700,0.00007739,-0.00015483,0.00104668,-0.00009855,-0 .00028746,-0.04406531,0.04058933,0.00009013,-0.00075088,-0.00041136,-0 .00049553,0.00003265,-0.00008678,-0.00016134,0.05801322,0.00003326,0.0 0032090,0.00004974,-0.00034670,-0.00010301,-0.00012151,0.00176905,0.00 042573,-0.00059788,0.01862750,-0.01657866,0.00544023,-0.00048165,-0.00 026162,0.00012800,0.00005683,-0.00070983,0.00003001,-0.00017980,0.0000 9081,-0.00025019,0.00006402,-0.00004037,0.00002400,0.00005122,-0.00005 921,-0.00003127,-0.00043694,-0.00006000,0.00032977,0.04347394,-0.21586 235,0.00263935,-0.00027121,0.00043458,-0.00014876,0.00008827,0.0001607 1,0.00000695,-0.05897119,0.25504847,0.00016589,0.00013618,-0.00010866, -0.00018636,-0.00009287,-0.00026455,-0.00183582,0.00168963,0.00470579, -0.00601187,0.00935612,0.00336698,0.00049233,0.00037884,-0.00275050,0. 00005546,-0.00015720,-0.00000956,-0.00012147,0.00013888,-0.00007255,-0 .00004567,0.00000091,0.00002839,-0.00008507,0.00001246,0.00016748,-0.0 0151434,-0.00015507,0.00060087,-0.00163002,0.00213671,-0.03494183,-0.0 0052364,-0.00012396,0.00024761,-0.00011736,0.00000034,0.00025093,0.009 85071,-0.00485949,0.03016178,0.00064427,-0.00243760,0.00031978,0.00081 129,0.00016619,0.00071027,-0.00356954,-0.00603787,-0.00079842,-0.02889 173,0.00479978,0.00006183,0.00461887,0.00238466,0.00336383,-0.00196557 ,0.00298856,-0.00097522,0.00084607,0.00140917,0.00219900,-0.00062495,0 .00026934,-0.00030684,-0.00008760,0.00052845,0.00005399,0.00179648,0.0 0528377,0.00233963,0.01262827,0.00505712,-0.01032890,0.00006397,-0.000 70502,0.00009701,-0.00041128,-0.00057043,-0.00025949,0.00117739,-0.004 06744,0.00219251,0.46637923,-0.00333609,-0.01041365,-0.00139053,0.0102 4809,0.00101537,0.00614955,-0.02012324,-0.02834522,-0.00632909,-0.0322 9626,0.01917223,-0.01088261,0.01005022,0.00250767,0.00652192,-0.005753 97,0.00969133,-0.00275710,0.00151312,-0.00097896,0.00220987,0.00023480 ,0.00001513,-0.00004217,0.00001231,0.00040573,-0.00032869,0.04012737,- 0.00135459,-0.01846356,0.04451107,-0.00337104,-0.01886195,-0.00024803, 0.00022858,0.00003345,-0.00022395,-0.00032267,-0.00031351,-0.00466292, -0.00290768,0.00691886,-0.30946562,0.41140733,0.00068206,0.00440954,0. 00007774,-0.00316047,-0.00066243,-0.00231403,0.00720980,0.01396149,0.0 0165039,0.02651370,-0.01004993,0.00504155,-0.00526630,-0.00192970,-0.0 0434559,0.00308411,-0.00374264,0.00157600,0.00317776,-0.00249299,-0.00 224194,-0.00005988,-0.00001567,0.00012900,-0.00010426,0.00005172,0.000 10382,-0.01450876,-0.00581160,0.00727725,-0.02123339,-0.00161661,-0.00 551014,-0.00000142,-0.00006056,0.00028812,-0.00016826,-0.00004933,0.00 010525,0.00219348,0.00360882,-0.00187783,0.10299119,-0.03283828,0.0984 4183,-0.00324591,-0.01087719,-0.00162305,0.01119498,0.00164082,0.00768 546,-0.03722495,-0.03831177,-0.00267970,-0.02694805,0.01838798,-0.0098 2647,0.00803513,0.00242000,0.00533144,-0.00574667,0.00854016,-0.002775 32,-0.00376247,0.00137406,0.00965939,0.00044142,-0.00010786,0.00002695 ,0.00003540,-0.00026021,-0.00024856,0.04323373,0.00739470,-0.01733329, 0.03478362,0.00087782,-0.01190683,-0.00001946,0.00028892,-0.00011564,0 .00017966,0.00012180,-0.00006044,-0.00104457,0.00019545,0.00132306,-0. 08182172,0.10451824,0.01585687,0.07586400,0.00319777,0.01053490,0.0014 0379,-0.01116835,-0.00107780,-0.00680792,0.02346764,0.03284100,0.00827 925,0.02540314,-0.01988160,0.01213422,-0.00907277,-0.00247513,-0.00570 090,0.00543647,-0.00928048,0.00256488,0.00163402,-0.00065794,-0.007448 88,-0.00019215,-0.00002140,0.00003116,-0.00004918,-0.00034900,0.000218 71,-0.04558441,-0.00705170,0.02078087,-0.03883407,-0.01156773,0.019863 10,0.00002819,-0.00006921,0.00001986,0.00018348,0.00029300,0.00025382, 0.00050834,0.00002251,-0.00114004,0.16390979,-0.32762332,-0.01173225,- 0.12055250,0.35251771,0.00250589,0.00720184,0.00136576,-0.00879140,-0. 00081704,-0.00505483,0.02498792,0.02599075,0.00595363,0.01649446,-0.01 221059,0.00536489,-0.00493003,-0.00145094,-0.00305942,0.00363053,-0.00 579224,0.00169648,0.00403495,-0.00249115,-0.01560514,-0.00027918,0.000 12069,-0.00020120,0.00014492,0.00021134,-0.00002919,-0.02652730,-0.006 43817,-0.00055905,-0.01971452,0.00397687,0.00977244,0.00006314,-0.0001 8635,-0.00007497,-0.00004057,-0.00004325,0.00002477,0.00112648,-0.0002 4161,-0.00169949,0.01013673,0.00415745,-0.02531717,0.00369786,-0.02042 661,0.02736701,-0.00066895,0.00086633,-0.00039343,0.00019175,-0.000252 99,-0.00007720,-0.00039582,0.00325394,0.00119146,0.00724468,-0.0025136 0,0.00344107,-0.00205977,-0.00112517,-0.00158547,0.00074268,-0.0011304 8,0.00028043,-0.00043640,-0.00026433,-0.00075543,0.00045658,-0.0002025 7,0.00027134,0.00007838,-0.00033139,0.00002629,-0.00272385,-0.00027800 ,0.00033757,-0.01783560,-0.00322181,0.00874353,-0.00009306,0.00049813, 0.00002028,0.00025466,0.00036944,0.00020409,-0.00036418,0.00127294,-0. 00041624,-0.37320192,0.16780048,-0.12427821,-0.00944932,-0.00253208,-0 .00818248,0.39914838,0.00041079,0.00004402,0.00022126,-0.00038698,0.00 017316,-0.00019513,0.00058965,-0.00086770,-0.00025115,-0.00219460,0.00 082018,-0.00107352,0.00014134,0.00044724,0.00034183,-0.00010664,-0.000 08072,-0.00005925,-0.00051805,0.00014695,0.00019684,-0.00015297,0.0000 5590,-0.00009047,-0.00002237,-0.00000050,0.00001092,0.00147930,-0.0000 2772,-0.00084237,0.00086243,0.00239865,-0.00120890,0.00013710,-0.00026 643,-0.00005481,-0.00002029,-0.00007235,-0.00003501,0.00093715,-0.0008 6551,-0.00039820,0.13579249,-0.07084403,0.04731129,0.02415511,-0.01419 235,0.00870628,-0.16139314,0.08329794,-0.00007803,0.00051886,-0.000024 22,-0.00034212,-0.00007425,-0.00009975,0.00065278,0.00139609,0.0008233 2,0.00296765,-0.00083412,0.00105945,-0.00076162,-0.00045442,-0.0003029 8,0.00030182,-0.00068818,0.00013130,-0.00063563,0.00007356,-0.00068971 ,0.00015533,-0.00006997,0.00005913,0.00004280,-0.00014958,-0.00000181, -0.00126601,0.00036718,0.00056152,-0.00036791,-0.00170851,0.00557903,- 0.00005530,0.00019969,-0.00008629,0.00014850,0.00017094,0.00006092,-0. 00075912,0.00038203,-0.00053029,-0.12203347,0.06134101,-0.05476687,-0. 00026430,-0.00725469,0.00090941,0.12318982,-0.05313705,0.04854468,-0.0 0024901,-0.00137011,-0.00020013,0.00115424,-0.00000655,0.00075651,-0.0 0345943,-0.00306248,0.00017844,-0.03306539,-0.00766845,-0.02490267,0.0 0079318,0.00175155,-0.00252136,-0.00123707,0.00107767,-0.00052373,0.00 047039,0.00033777,0.00058722,-0.00002824,0.00003272,-0.00004523,-0.000 00264,0.00007287,0.00003238,0.00294615,0.00161515,-0.00182535,-0.08585 513,-0.05541063,-0.06578676,0.00009711,0.00007739,-0.00000354,-0.00026 969,-0.00006739,0.00014195,0.00474665,-0.00087530,-0.00182624,0.001844 77,-0.00397674,0.00655700,-0.00288727,0.00262787,0.00156446,-0.0008568 2,0.00041450,-0.00083539,0.11579357,-0.00050160,-0.00131610,-0.0003094 7,0.00138221,0.00016375,0.00057089,-0.00203138,-0.00302681,0.00000344, -0.00219620,0.00895240,0.00072149,0.00284052,0.00027374,-0.00052964,-0 .00062888,0.00157021,-0.00033436,-0.00030089,0.00034163,-0.00012025,0. 00002264,0.00000009,0.00002229,-0.00006199,0.00007693,-0.00000120,0.00 403136,-0.00079553,-0.00009525,-0.05353683,-0.08691428,-0.06315013,0.0 0001296,-0.00002632,0.00001192,-0.00014859,-0.00011295,0.00012226,-0.0 1038236,-0.01881277,-0.01364293,-0.00057385,0.00049487,0.00180770,-0.0 0171405,0.00132951,0.00089551,-0.00018071,-0.00013002,0.00029633,0.064 15207,0.09765289,0.00027895,0.00146088,0.00027112,-0.00123377,-0.00033 646,-0.00065983,0.00255865,0.00429269,-0.00111112,-0.01116425,-0.00832 802,-0.00492970,-0.00382962,-0.00059697,0.00320748,0.00097066,-0.00131 864,0.00058069,0.00014850,0.00049124,-0.00007759,-0.00003332,0.0000072 4,0.00000773,0.00004547,0.00001466,-0.00000576,-0.00438542,-0.00016262 ,0.00143496,-0.08022776,-0.06606794,-0.10609701,-0.00000590,-0.0000446 9,0.00002489,0.00020853,-0.00000592,-0.00042338,-0.00311169,-0.0066015 0,0.00294274,0.00980218,0.00753771,-0.01777258,0.00321695,-0.00461126, -0.00204020,-0.00204777,0.00033866,-0.00139090,0.08895363,0.07390407,0 .12577748,0.00012493,0.00046526,0.00007520,-0.00177894,-0.00123370,0.0 0100286,0.00249692,-0.02350283,0.00164308,0.00019418,-0.00078986,-0.00 408654,-0.00035005,-0.00064746,0.00018618,0.00021115,-0.00032147,0.000 19072,-0.00136469,0.01586276,-0.01004634,0.00006465,-0.00000252,-0.000 13084,-0.00069473,-0.00007794,-0.00041081,-0.03856504,0.02143201,-0.00 286135,-0.00022324,0.00028995,0.00032153,-0.00001349,-0.00006862,-0.00 016508,0.00001648,0.00001668,-0.00003360,-0.00010839,-0.00000278,0.000 23393,-0.00023451,0.00106895,0.00051617,-0.00161946,0.00159149,0.00007 955,-0.00003314,-0.00012526,-0.00006079,0.00006459,-0.00018493,-0.0001 4337,0.04181271,0.00077826,0.00073236,0.00032116,-0.00185684,-0.000554 67,-0.00143226,-0.00827948,-0.03268299,0.00319444,-0.00077507,-0.00237 375,0.00141522,-0.00025481,-0.00027780,-0.00048962,0.00040215,-0.00074 822,0.00016474,0.00511658,-0.00723317,0.00703782,-0.00017799,0.0001181 5,-0.00002190,-0.00036756,0.00034916,-0.00009722,0.01813506,-0.2085101 0,0.04765841,-0.00178427,0.00011131,0.00022158,-0.00006814,-0.00011982 ,0.00004332,-0.00005590,-0.00005709,0.00001505,0.00013807,-0.00024258, -0.00019908,0.00126376,0.00122527,-0.00014880,0.00191122,-0.00329299,- 0.00116300,-0.00063351,-0.00003761,-0.00037394,0.00027818,0.00027863,0 .00002721,-0.01376951,0.25331618,-0.00036054,-0.00080306,-0.00022753,0 .00200529,-0.00065120,-0.00142435,-0.00404384,-0.00677836,0.00546071,- 0.00369769,0.00052408,0.00454976,0.00064090,0.00021732,-0.00030763,-0. 00033667,0.00062137,-0.00026730,-0.00837826,0.01495582,-0.00037438,-0. 00007615,-0.00002870,0.00023150,-0.00039540,-0.00013533,0.00018328,-0. 00087433,0.05086911,-0.05237452,0.00162303,0.00018582,-0.00063747,-0.0 0007301,0.00001317,0.00018018,-0.00002184,0.00001317,0.00005300,0.0000 9915,0.00021297,-0.00021666,0.00043404,-0.00266064,-0.00054312,0.00003 700,-0.00042889,0.00118492,0.00002987,0.00021863,0.00016304,-0.0003006 7,-0.00017255,0.00026055,0.01368891,-0.05617274,0.04410728||0.00000151 ,0.00000225,-0.00000317,-0.00000017,0.00000074,0.00000503,0.00000697,- 0.00000273,-0.00000536,0.00003428,-0.00001687,0.00000273,-0.00000406,- 0.00000174,-0.00000362,-0.00000094,-0.00000276,0.00000457,-0.00001178, 0.00000140,0.00001044,0.00000008,-0.00000017,0.00000046,-0.00000351,-0 .00000035,0.00000662,-0.00000510,0.00002972,0.00001193,-0.00003947,-0. 00001183,0.00002533,0.00000136,0.00000036,-0.00000183,0.00000153,0.000 00049,-0.00000259,0.00000069,0.00000613,-0.00000316,0.00001732,-0.0000 0202,0.00000271,0.00001846,-0.00001466,0.00000098,-0.00002954,0.000004 64,-0.00000025,0.00001429,0.00001008,-0.00004062,-0.00000191,-0.000002 67,-0.00001018|||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:33:47 2017.