Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8796. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------- int exo TS ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13339 -1.31127 1.57866 C -0.22128 0.05654 1.50042 C 1.02661 -1.35041 -0.53192 C 0.5163 -2.04434 0.54152 C 1.43105 0.07125 -0.38872 H 1.34595 -1.86519 -1.4396 H -0.80165 0.6234 2.2296 C 0.74403 0.82933 0.69036 C 0.98625 2.12347 0.9497 C 2.37196 0.59643 -1.18647 H 2.71686 1.61816 -1.11054 H 2.86262 0.04164 -1.97321 H 1.69277 2.723 0.39502 H 0.48689 2.67587 1.73218 S -1.62771 0.04094 -0.44441 O -0.76297 -0.80883 -1.24191 H 0.4658 -3.12829 0.54194 H -0.65494 -1.86366 2.36073 O -2.03704 1.39559 -0.57645 Add virtual bond connecting atoms O16 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4266 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4783 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3763 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.485 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.0 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.487 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3407 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.081 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4512 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4213 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9803 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.9989 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 118.6187 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.9125 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6821 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 116.2366 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.562 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 121.2917 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 94.6829 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 116.879 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 91.0708 calculate D2E/DX2 analytically ! ! A12 A(6,3,16) 95.4116 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.4759 calculate D2E/DX2 analytically ! ! A14 A(1,4,17) 119.461 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 121.4135 calculate D2E/DX2 analytically ! ! A16 A(3,5,8) 115.6084 calculate D2E/DX2 analytically ! ! A17 A(3,5,10) 120.582 calculate D2E/DX2 analytically ! ! A18 A(8,5,10) 123.8028 calculate D2E/DX2 analytically ! ! A19 A(2,8,5) 115.6486 calculate D2E/DX2 analytically ! ! A20 A(2,8,9) 121.0729 calculate D2E/DX2 analytically ! ! A21 A(5,8,9) 123.2655 calculate D2E/DX2 analytically ! ! A22 A(8,9,13) 123.6562 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 123.3494 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 112.9927 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 123.5274 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 123.4218 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 113.0508 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 132.7409 calculate D2E/DX2 analytically ! ! A29 A(3,16,15) 119.7802 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 173.6674 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -23.6976 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,7) 1.0464 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,8) 163.6814 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.9223 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,17) -171.8181 calculate D2E/DX2 analytically ! ! D7 D(18,1,4,3) 171.8732 calculate D2E/DX2 analytically ! ! D8 D(18,1,4,17) 0.9774 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) 22.3489 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -156.383 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,5) -174.2382 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,9) 7.0299 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,1) 25.9735 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,17) -163.3164 calculate D2E/DX2 analytically ! ! D15 D(6,3,4,1) -167.2861 calculate D2E/DX2 analytically ! ! D16 D(6,3,4,17) 3.424 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,1) -68.0489 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,17) 102.6612 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,8) -25.642 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,10) 153.4434 calculate D2E/DX2 analytically ! ! D21 D(6,3,5,8) 167.0517 calculate D2E/DX2 analytically ! ! D22 D(6,3,5,10) -13.8629 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,8) 70.435 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,10) -110.4795 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,15) 62.8404 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,15) -57.943 calculate D2E/DX2 analytically ! ! D27 D(6,3,16,15) -175.0712 calculate D2E/DX2 analytically ! ! D28 D(3,5,8,2) 1.6579 calculate D2E/DX2 analytically ! ! D29 D(3,5,8,9) -179.641 calculate D2E/DX2 analytically ! ! D30 D(10,5,8,2) -177.3946 calculate D2E/DX2 analytically ! ! D31 D(10,5,8,9) 1.3065 calculate D2E/DX2 analytically ! ! D32 D(3,5,10,11) -178.6937 calculate D2E/DX2 analytically ! ! D33 D(3,5,10,12) 1.415 calculate D2E/DX2 analytically ! ! D34 D(8,5,10,11) 0.3138 calculate D2E/DX2 analytically ! ! D35 D(8,5,10,12) -179.5775 calculate D2E/DX2 analytically ! ! D36 D(2,8,9,13) 179.0458 calculate D2E/DX2 analytically ! ! D37 D(2,8,9,14) -1.4662 calculate D2E/DX2 analytically ! ! D38 D(5,8,9,13) 0.413 calculate D2E/DX2 analytically ! ! D39 D(5,8,9,14) 179.901 calculate D2E/DX2 analytically ! ! D40 D(19,15,16,3) 109.3959 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133389 -1.311266 1.578659 2 6 0 -0.221281 0.056535 1.500423 3 6 0 1.026606 -1.350414 -0.531917 4 6 0 0.516304 -2.044344 0.541519 5 6 0 1.431048 0.071247 -0.388723 6 1 0 1.345950 -1.865186 -1.439600 7 1 0 -0.801651 0.623395 2.229595 8 6 0 0.744031 0.829332 0.690357 9 6 0 0.986252 2.123473 0.949701 10 6 0 2.371961 0.596428 -1.186467 11 1 0 2.716857 1.618162 -1.110540 12 1 0 2.862619 0.041637 -1.973207 13 1 0 1.692769 2.723000 0.395016 14 1 0 0.486890 2.675867 1.732175 15 16 0 -1.627711 0.040944 -0.444408 16 8 0 -0.762974 -0.808832 -1.241910 17 1 0 0.465797 -3.128287 0.541938 18 1 0 -0.654943 -1.863656 2.360726 19 8 0 -2.037040 1.395585 -0.576450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372853 0.000000 3 C 2.408662 2.768959 0.000000 4 C 1.426592 2.424298 1.376304 0.000000 5 C 2.868693 2.509837 1.484991 2.485525 0.000000 6 H 3.406635 3.846162 1.091265 2.155282 2.204848 7 H 2.147837 1.090803 3.855437 3.421029 3.485025 8 C 2.478126 1.478259 2.514974 2.886525 1.486976 9 C 3.666963 2.456352 3.776865 4.214043 2.490151 10 C 4.190704 3.773031 2.455323 3.661021 1.340719 11 H 4.892570 4.229475 3.464707 4.581013 2.137117 12 H 4.839645 4.645080 2.717732 4.022482 2.135617 13 H 4.583794 3.463459 4.230329 4.912545 2.777506 14 H 4.038012 2.723255 4.650628 4.868154 3.489081 15 S 2.855568 2.400137 2.998155 3.149171 3.059416 16 O 2.933330 2.926206 1.999999 2.518663 2.513205 17 H 2.176093 3.396154 2.151396 1.085119 3.469129 18 H 1.090313 2.148329 3.385027 2.171171 3.956599 19 O 3.949104 3.066502 4.114416 4.427475 3.717089 6 7 8 9 10 6 H 0.000000 7 H 4.926278 0.000000 8 C 3.487040 2.191072 0.000000 9 C 4.663426 2.661759 1.341913 0.000000 10 C 2.678865 4.662834 2.495369 2.969052 0.000000 11 H 3.757842 4.952369 2.785233 2.737686 1.081045 12 H 2.494192 5.606145 3.493344 4.049467 1.080508 13 H 4.953539 3.741143 2.138530 1.079942 2.735818 14 H 5.605292 2.473945 2.135696 1.080170 4.049201 15 S 3.669659 2.858656 2.744887 3.621225 4.105678 16 O 2.366965 3.755545 2.947592 4.057261 3.435935 17 H 2.509300 4.304617 3.970163 5.293215 4.527068 18 H 4.294887 2.494823 3.464022 4.536707 5.272261 19 O 4.777267 3.161701 3.108022 3.463994 4.522175 11 12 13 14 15 11 H 0.000000 12 H 1.803017 0.000000 13 H 2.129817 3.763873 0.000000 14 H 3.764641 5.129631 1.801211 0.000000 15 S 4.669756 4.743447 4.350132 4.018939 0.000000 16 O 4.244618 3.795131 4.602612 4.748733 1.451172 17 H 5.506971 4.703098 5.980352 5.924974 3.924243 18 H 5.961693 5.897996 5.514815 4.722936 3.527401 19 O 4.788980 5.271695 4.076426 3.652272 1.421280 16 17 18 19 16 O 0.000000 17 H 3.173620 0.000000 18 H 3.755437 2.482607 0.000000 19 O 2.631641 5.289651 4.599983 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133389 -1.311266 1.578659 2 6 0 -0.221281 0.056535 1.500423 3 6 0 1.026606 -1.350414 -0.531917 4 6 0 0.516304 -2.044344 0.541519 5 6 0 1.431048 0.071247 -0.388723 6 1 0 1.345950 -1.865186 -1.439600 7 1 0 -0.801651 0.623395 2.229595 8 6 0 0.744031 0.829332 0.690357 9 6 0 0.986252 2.123473 0.949701 10 6 0 2.371961 0.596428 -1.186467 11 1 0 2.716857 1.618162 -1.110540 12 1 0 2.862619 0.041637 -1.973207 13 1 0 1.692769 2.723000 0.395016 14 1 0 0.486890 2.675867 1.732175 15 16 0 -1.627711 0.040944 -0.444408 16 8 0 -0.762974 -0.808832 -1.241910 17 1 0 0.465798 -3.128287 0.541938 18 1 0 -0.654943 -1.863656 2.360726 19 8 0 -2.037040 1.395585 -0.576450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934442 1.0835859 0.9262570 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.252068037001 -2.477933804055 2.983233016896 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 -0.418160336897 0.106835458705 2.835388403164 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 1.940004842558 -2.551912386621 -1.005177605745 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 0.975674066404 -3.863250225057 1.023322455435 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 2.704288949251 0.134637702255 -0.734580161873 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 H6 Shell 6 S 6 bf 21 - 21 2.543477729385 -3.524690372951 -2.720449891221 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 H7 Shell 7 S 6 bf 22 - 22 -1.514900895970 1.178045406217 4.213323786932 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 C8 Shell 8 SP 6 bf 23 - 26 1.406014698693 1.567210491274 1.304585513601 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 C9 Shell 9 SP 6 bf 27 - 30 1.863745588124 4.012782645496 1.794674647809 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 C10 Shell 10 SP 6 bf 31 - 34 4.482356645743 1.127086299952 -2.242097846026 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 H11 Shell 11 S 6 bf 35 - 35 5.134115263579 3.057883864322 -2.098616609934 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 H12 Shell 12 S 6 bf 36 - 36 5.409566089653 0.078683424959 -3.728820983812 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 3.198869011304 5.145724738191 0.746471907789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.920087968812 5.056655843827 3.273336213912 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 -3.075927856378 0.077372234087 -0.839809561583 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 -1.441811444595 -1.528471370034 -2.346869932011 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 H17 Shell 17 S 6 bf 52 - 52 0.880230057416 -5.911605656832 1.024114250685 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 H18 Shell 18 S 6 bf 53 - 53 -1.237662062372 -3.521799809679 4.461125464463 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 O19 Shell 19 SP 6 bf 54 - 57 -3.849448050530 2.637272585641 -1.089332779621 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6706091482 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) = 0.825136073195E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.32D-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 -- -1.17230 -1.10822 -1.07892 -1.01404 -0.99032 Alpha occ. eigenvalues -- -0.90035 -0.84490 -0.77029 -0.74381 -0.71714 Alpha occ. eigenvalues -- -0.63218 -0.60627 -0.59840 -0.58316 -0.54457 Alpha occ. eigenvalues -- -0.53886 -0.52589 -0.52166 -0.50946 -0.48981 Alpha occ. eigenvalues -- -0.47348 -0.45279 -0.44179 -0.43358 -0.42680 Alpha occ. eigenvalues -- -0.40169 -0.37250 -0.34754 -0.31075 Alpha virt. eigenvalues -- -0.03036 -0.01358 0.02235 0.02984 0.04392 Alpha virt. eigenvalues -- 0.08689 0.10546 0.13661 0.13892 0.15281 Alpha virt. eigenvalues -- 0.16622 0.17840 0.19096 0.19713 0.20816 Alpha virt. eigenvalues -- 0.21252 0.21358 0.21600 0.22005 0.22406 Alpha virt. eigenvalues -- 0.22732 0.22810 0.23825 0.28579 0.29525 Alpha virt. eigenvalues -- 0.30005 0.30801 0.33649 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17230 -1.10822 -1.07892 -1.01404 -0.99032 1 1 C 1S 0.08135 -0.25992 -0.20866 0.39130 -0.12319 2 1PX 0.00137 -0.03341 -0.03356 0.01878 0.03760 3 1PY 0.02965 -0.04766 -0.04772 -0.00122 -0.12331 4 1PZ -0.03113 0.07786 0.04556 -0.06133 -0.05202 5 2 C 1S 0.11402 -0.23837 -0.23237 0.16426 -0.34582 6 1PX -0.00006 -0.05625 -0.05677 -0.03449 -0.03774 7 1PY -0.00872 0.06210 0.02222 -0.17834 -0.05542 8 1PZ -0.04762 0.05174 0.03596 0.03117 0.00342 9 3 C 1S 0.06782 -0.27553 -0.20657 0.08565 0.38356 10 1PX -0.02290 0.03894 -0.01739 -0.08029 0.03472 11 1PY 0.02513 -0.04508 -0.03580 -0.12239 0.02124 12 1PZ 0.02223 -0.07229 -0.06435 0.10267 0.00246 13 4 C 1S 0.06346 -0.25883 -0.19185 0.33766 0.19031 14 1PX -0.00933 0.01015 -0.00838 -0.04774 0.06434 15 1PY 0.03613 -0.10361 -0.07363 0.06013 0.01985 16 1PZ -0.00337 0.01695 -0.00084 0.04879 -0.11704 17 5 C 1S 0.07969 -0.26827 -0.27124 -0.33526 0.27541 18 1PX -0.03344 0.04433 0.01098 -0.08731 0.09005 19 1PY -0.00453 0.03408 -0.00016 -0.14340 -0.12577 20 1PZ 0.01580 -0.03336 -0.03506 0.04898 -0.14655 21 6 H 1S 0.01607 -0.08592 -0.06494 0.01155 0.17536 22 7 H 1S 0.03811 -0.06571 -0.07976 0.04687 -0.16328 23 8 C 1S 0.10428 -0.24370 -0.28348 -0.27879 -0.33876 24 1PX -0.02857 0.00276 -0.00569 -0.10124 0.08067 25 1PY -0.02665 0.06630 0.02994 -0.12881 -0.11813 26 1PZ -0.01119 0.01592 0.00630 0.07491 -0.14011 27 9 C 1S 0.03618 -0.09643 -0.15280 -0.30199 -0.34629 28 1PX -0.01030 0.00776 0.01150 -0.00833 0.05040 29 1PY -0.02478 0.06128 0.07812 0.08980 0.10712 30 1PZ -0.00657 0.01358 0.01726 0.04893 -0.01306 31 10 C 1S 0.02243 -0.11437 -0.14701 -0.36011 0.28207 32 1PX -0.01529 0.04989 0.05191 0.08266 -0.05633 33 1PY -0.00532 0.02915 0.02608 0.01680 -0.08477 34 1PZ 0.01038 -0.04175 -0.05047 -0.07962 0.02630 35 11 H 1S 0.00768 -0.03802 -0.05464 -0.15490 0.07914 36 12 H 1S 0.00625 -0.03854 -0.04874 -0.12548 0.13143 37 13 H 1S 0.01058 -0.03370 -0.05558 -0.13737 -0.10922 38 14 H 1S 0.01267 -0.03002 -0.05180 -0.09904 -0.15104 39 15 S 1S 0.62018 0.06624 0.10136 0.00381 -0.01074 40 1PX 0.08672 -0.18622 0.14732 -0.01911 -0.02814 41 1PY 0.13047 0.29220 -0.26606 0.01772 0.02562 42 1PZ -0.13961 0.01843 -0.15583 0.04457 -0.03603 43 1D 0 -0.03937 -0.02387 0.01343 -0.00215 -0.00836 44 1D+1 -0.02681 0.01684 -0.03809 0.00770 -0.00171 45 1D-1 0.02305 -0.02327 0.03999 -0.00721 -0.00490 46 1D+2 -0.04929 -0.04240 0.02062 -0.00385 -0.00595 47 1D-2 -0.07222 -0.00693 -0.02075 0.00010 -0.00577 48 16 O 1S 0.39772 -0.34329 0.53455 -0.07519 0.02001 49 1PX -0.11807 0.00911 -0.13672 0.02065 0.05003 50 1PY 0.15863 -0.03049 0.10099 -0.03011 -0.01633 51 1PZ 0.12207 -0.09212 0.08102 0.01063 0.00278 52 17 H 1S 0.01478 -0.07421 -0.05534 0.12675 0.07651 53 18 H 1S 0.02142 -0.07629 -0.06322 0.15289 -0.05299 54 19 O 1S 0.46570 0.46208 -0.31615 0.04370 0.07997 55 1PX 0.09641 0.03280 -0.01699 -0.00095 -0.00281 56 1PY -0.24708 -0.15393 0.07179 -0.01099 -0.01715 57 1PZ 0.00583 0.01686 -0.03338 0.00825 -0.00949 6 7 8 9 10 O O O O O Eigenvalues -- -0.90035 -0.84490 -0.77029 -0.74381 -0.71714 1 1 C 1S 0.28904 0.27603 -0.06498 -0.13967 0.20704 2 1PX -0.08268 0.01675 -0.08385 0.01299 -0.10936 3 1PY 0.14163 -0.24095 0.19058 0.00428 0.01027 4 1PZ 0.10015 -0.01918 0.09318 -0.07925 0.13270 5 2 C 1S 0.27069 -0.24197 0.27586 0.03897 -0.13581 6 1PX -0.05865 -0.04532 -0.12498 -0.04772 -0.10630 7 1PY -0.16388 -0.11762 0.05695 0.10117 -0.23456 8 1PZ 0.06880 0.06539 0.16187 -0.06580 0.08319 9 3 C 1S -0.32231 -0.18868 0.26093 0.01361 0.13882 10 1PX 0.05810 -0.04697 0.04195 0.02120 0.11622 11 1PY 0.13788 -0.14339 -0.12568 -0.11006 0.21393 12 1PZ -0.06910 0.06065 -0.15916 0.07173 -0.11046 13 4 C 1S -0.26587 0.31022 -0.09926 0.11009 -0.23649 14 1PX -0.09518 -0.10056 0.08549 0.04563 -0.02553 15 1PY 0.02003 -0.08892 -0.00476 -0.05057 0.13081 16 1PZ 0.18985 0.16312 -0.19062 -0.07197 0.06730 17 5 C 1S 0.12518 -0.15394 -0.23072 -0.09304 0.18751 18 1PX 0.14425 0.16346 0.11795 0.04220 -0.03476 19 1PY 0.10915 0.15431 -0.17761 0.01482 -0.18162 20 1PZ -0.11592 -0.09444 -0.21896 -0.02433 -0.05696 21 6 H 1S -0.13873 -0.07986 0.24252 0.00214 0.07669 22 7 H 1S 0.11588 -0.10295 0.24710 0.03947 -0.06790 23 8 C 1S -0.14263 -0.13877 -0.22146 -0.01326 -0.20154 24 1PX -0.03215 0.11143 -0.15504 -0.08401 0.12465 25 1PY -0.16735 0.25080 0.13569 0.00511 0.07958 26 1PZ -0.02159 -0.00194 0.22993 0.04215 -0.11220 27 9 C 1S -0.32179 0.31962 0.18276 -0.02761 0.24361 28 1PX 0.01574 0.05062 -0.04979 -0.02980 0.07568 29 1PY 0.03459 0.07836 0.13417 -0.00064 0.20919 30 1PZ -0.00064 -0.01862 0.11058 0.01492 -0.00163 31 10 C 1S 0.37113 0.26646 0.17359 0.10510 -0.22876 32 1PX -0.01887 0.05718 0.11099 0.06223 -0.14489 33 1PY -0.01358 0.07551 -0.04033 0.02752 -0.13601 34 1PZ 0.01394 -0.02434 -0.14352 -0.05034 0.09192 35 11 H 1S 0.15549 0.17993 0.08098 0.07347 -0.19891 36 12 H 1S 0.16383 0.12601 0.18462 0.08000 -0.14941 37 13 H 1S -0.12582 0.20283 0.08430 -0.02515 0.20558 38 14 H 1S -0.14209 0.14933 0.18627 0.00048 0.16054 39 15 S 1S 0.03682 -0.00720 -0.05494 0.48739 0.17087 40 1PX 0.00649 -0.04253 -0.00345 -0.00086 -0.01946 41 1PY -0.01827 -0.02077 0.00995 -0.05146 -0.01469 42 1PZ 0.02580 -0.05627 0.03643 0.06507 -0.00221 43 1D 0 0.00701 -0.00070 0.00015 0.00736 0.00066 44 1D+1 0.00059 -0.00680 0.00344 0.00362 -0.00190 45 1D-1 0.00226 0.00519 -0.00198 0.00320 -0.00527 46 1D+2 0.00246 -0.00897 -0.00225 0.00839 0.00403 47 1D-2 0.00156 -0.00749 -0.00028 0.00962 0.00002 48 16 O 1S -0.04026 0.03900 0.10971 -0.47510 -0.16343 49 1PX -0.05192 -0.07237 0.07576 -0.18868 -0.02757 50 1PY 0.03093 -0.00531 -0.06291 0.14842 0.07436 51 1PZ -0.00675 -0.02027 -0.02496 0.16705 0.05312 52 17 H 1S -0.12853 0.19344 -0.04472 0.07842 -0.18745 53 18 H 1S 0.15111 0.18295 -0.02349 -0.10355 0.18302 54 19 O 1S -0.04426 0.03243 0.06053 -0.47639 -0.15853 55 1PX -0.00059 -0.01526 -0.00786 0.07416 0.01841 56 1PY -0.00323 -0.00433 0.02575 -0.23338 -0.09918 57 1PZ 0.00603 -0.01603 0.01459 0.04193 0.00079 11 12 13 14 15 O O O O O Eigenvalues -- -0.63218 -0.60627 -0.59840 -0.58316 -0.54457 1 1 C 1S -0.02776 -0.02336 -0.17117 -0.05050 -0.01099 2 1PX 0.14376 -0.15970 0.08758 -0.13691 -0.10401 3 1PY 0.22341 0.23548 0.11344 -0.14389 -0.04217 4 1PZ -0.26617 0.12343 -0.11357 -0.10531 0.10298 5 2 C 1S -0.01966 0.06108 0.18445 -0.00544 -0.01528 6 1PX 0.10827 -0.17560 -0.11791 -0.22086 -0.07581 7 1PY -0.21277 -0.19812 0.09479 0.12487 0.03082 8 1PZ -0.17941 0.13976 0.14459 -0.12855 0.01387 9 3 C 1S -0.02002 0.07529 -0.15361 -0.07958 0.04181 10 1PX -0.13794 -0.10097 0.00952 -0.20963 0.06413 11 1PY 0.09033 -0.28244 0.04206 0.10412 0.00165 12 1PZ 0.22386 -0.00387 0.24059 -0.12721 0.03073 13 4 C 1S -0.04569 -0.03091 0.18743 0.02360 -0.01950 14 1PX 0.00444 0.09560 0.07121 -0.21496 0.04560 15 1PY 0.37020 -0.04749 -0.13733 -0.10898 -0.06680 16 1PZ -0.04182 -0.29455 -0.01433 0.01805 -0.05197 17 5 C 1S -0.10163 -0.03226 0.20595 0.03755 -0.01283 18 1PX -0.09859 -0.03049 0.16837 -0.12890 -0.07697 19 1PY -0.06306 0.28243 0.05622 0.07700 -0.03896 20 1PZ 0.09595 0.14846 -0.05761 -0.12702 0.02786 21 6 H 1S -0.18447 0.10325 -0.23281 -0.04175 0.00988 22 7 H 1S -0.19193 0.07789 0.23641 0.06810 0.03432 23 8 C 1S -0.10691 -0.01761 -0.20437 -0.06199 0.00907 24 1PX -0.01506 0.21069 -0.00354 -0.15003 -0.01966 25 1PY -0.14238 0.01617 -0.14243 -0.00436 0.02359 26 1PZ -0.02921 -0.22976 -0.00354 -0.15282 -0.06692 27 9 C 1S 0.09650 -0.03556 0.04253 0.00428 -0.00161 28 1PX 0.09148 0.22211 0.03949 -0.05400 0.00073 29 1PY 0.25492 -0.00582 0.30610 0.13477 -0.00608 30 1PZ 0.00704 -0.25106 0.10630 -0.04332 -0.05884 31 10 C 1S 0.08674 -0.02805 -0.04452 -0.00147 -0.00309 32 1PX 0.18116 -0.02402 -0.23519 -0.10595 0.06024 33 1PY 0.15108 0.31072 -0.09849 0.04054 0.02745 34 1PZ -0.12436 0.15986 0.26207 -0.01491 -0.07375 35 11 H 1S 0.17554 0.18774 -0.12075 0.00284 0.02915 36 12 H 1S 0.10185 -0.19581 -0.19424 -0.04069 0.04639 37 13 H 1S 0.18324 0.16698 0.11352 0.04524 0.01853 38 14 H 1S 0.10469 -0.19924 0.17051 0.04726 -0.03095 39 15 S 1S -0.02745 0.03471 -0.04927 0.03073 -0.06171 40 1PX 0.05850 -0.03629 -0.02643 0.25363 0.35842 41 1PY -0.01585 -0.01876 -0.06051 0.12913 -0.16223 42 1PZ 0.05428 0.05652 -0.03931 0.36582 -0.09302 43 1D 0 -0.00958 -0.00587 0.01263 -0.03309 0.02479 44 1D+1 0.00310 0.00645 -0.00673 0.00823 -0.04063 45 1D-1 -0.00417 -0.00242 0.01682 -0.01063 0.02409 46 1D+2 0.00435 -0.00662 -0.00102 0.00546 0.03892 47 1D-2 -0.00598 -0.00556 -0.00447 0.01317 0.01859 48 16 O 1S -0.01997 0.01868 0.00420 0.06885 -0.28336 49 1PX 0.05747 0.01678 -0.14887 0.44056 -0.16842 50 1PY -0.00818 -0.08883 0.01524 -0.05745 0.37221 51 1PZ 0.09956 0.02866 -0.02361 0.20753 0.31755 52 17 H 1S -0.25964 0.01178 0.18385 0.09247 0.03416 53 18 H 1S -0.26301 0.01793 -0.21238 0.01776 0.10046 54 19 O 1S 0.06314 -0.01196 0.08373 -0.04158 0.28977 55 1PX 0.00521 -0.02176 -0.05941 0.21517 0.11918 56 1PY 0.05967 -0.03127 0.08584 0.02750 0.52437 57 1PZ 0.01688 0.03133 -0.02218 0.26721 -0.12632 16 17 18 19 20 O O O O O Eigenvalues -- -0.53886 -0.52589 -0.52166 -0.50946 -0.48981 1 1 C 1S 0.01967 -0.04921 0.02372 0.05297 0.01025 2 1PX -0.04512 -0.09284 0.07473 -0.02373 0.18937 3 1PY 0.03257 -0.27458 0.05236 -0.13542 -0.20576 4 1PZ -0.13868 0.19364 -0.07828 0.08240 -0.27791 5 2 C 1S -0.05357 -0.05278 -0.02874 -0.07188 0.08015 6 1PX -0.11173 -0.20459 -0.12707 0.10053 -0.06947 7 1PY -0.06782 0.29835 -0.03629 0.08359 0.25608 8 1PZ -0.02465 0.24506 0.18043 -0.06340 0.03065 9 3 C 1S -0.00309 0.06275 0.00989 0.08113 0.06823 10 1PX -0.07715 -0.06896 -0.10810 -0.03046 0.10314 11 1PY -0.05291 0.23234 -0.02408 -0.10566 0.09215 12 1PZ 0.05877 0.33462 0.22025 -0.02987 -0.24049 13 4 C 1S -0.00796 0.01330 0.05828 -0.05962 0.00980 14 1PX -0.07064 0.07964 0.06149 0.00535 -0.17921 15 1PY 0.19652 0.15384 0.30156 0.15790 0.17208 16 1PZ -0.06610 -0.06145 -0.06255 -0.04551 0.31873 17 5 C 1S -0.01906 0.06471 -0.03810 0.01137 -0.05266 18 1PX 0.17059 -0.15614 0.14083 0.06585 -0.00937 19 1PY 0.04057 -0.19778 0.03795 0.12031 -0.07965 20 1PZ -0.12822 0.18227 -0.15742 -0.01447 -0.12672 21 6 H 1S -0.03770 -0.26562 -0.14878 0.08291 0.18072 22 7 H 1S -0.02255 0.28095 0.10133 -0.06735 0.18320 23 8 C 1S -0.00025 -0.01584 -0.06966 -0.02223 -0.04817 24 1PX 0.03924 0.07110 0.05645 -0.09742 -0.10248 25 1PY 0.26090 0.00806 0.33615 -0.08757 0.06310 26 1PZ 0.05897 -0.05834 0.04140 0.08870 0.05957 27 9 C 1S 0.00649 -0.02151 -0.00026 -0.03803 -0.02593 28 1PX -0.09314 0.00483 -0.07950 -0.28728 0.18805 29 1PY -0.26128 -0.01137 -0.28106 0.07472 -0.00999 30 1PZ -0.00316 0.00203 -0.05179 0.36422 -0.26517 31 10 C 1S 0.00728 0.00940 0.01743 0.03726 -0.03132 32 1PX -0.11626 0.20384 -0.12705 -0.10846 -0.05773 33 1PY -0.17277 0.12682 -0.05396 0.39327 0.24027 34 1PZ 0.07319 -0.10829 0.10217 0.29702 0.10071 35 11 H 1S -0.14232 0.13494 -0.05808 0.25863 0.16099 36 12 H 1S -0.01309 0.07609 -0.07306 -0.31968 -0.18183 37 13 H 1S -0.15002 -0.00988 -0.13494 -0.23807 0.18801 38 14 H 1S -0.06534 -0.00702 -0.10363 0.29145 -0.22209 39 15 S 1S 0.09565 0.01110 -0.08167 0.00713 0.01876 40 1PX -0.12514 -0.12892 0.19814 0.01354 -0.05862 41 1PY -0.28066 -0.03243 0.22617 -0.02502 -0.06922 42 1PZ 0.25325 0.03925 -0.13544 -0.02561 -0.06632 43 1D 0 -0.03091 -0.01192 0.01238 -0.00386 0.01723 44 1D+1 0.00242 -0.00036 -0.00836 0.00020 0.00430 45 1D-1 0.05024 0.01353 -0.03958 -0.00154 -0.00603 46 1D+2 -0.01213 -0.00573 -0.00183 0.00065 0.02115 47 1D-2 -0.05428 -0.02507 0.04226 -0.00166 -0.00010 48 16 O 1S -0.02748 0.04954 0.00267 -0.03467 -0.04229 49 1PX -0.16796 -0.02073 0.18991 -0.01710 -0.06386 50 1PY -0.28810 -0.09928 0.23118 -0.00112 0.03225 51 1PZ 0.33061 0.02000 -0.12443 0.05705 -0.02437 52 17 H 1S -0.14015 -0.10378 -0.18874 -0.14932 -0.11712 53 18 H 1S -0.05925 0.21652 -0.07962 0.13839 -0.14123 54 19 O 1S 0.16994 -0.01721 -0.10551 0.01694 0.03546 55 1PX -0.27285 -0.13276 0.33452 0.00062 -0.13129 56 1PY 0.15101 -0.08007 -0.05756 0.02749 0.04108 57 1PZ 0.23680 0.07016 -0.14422 -0.03537 -0.11141 21 22 23 24 25 O O O O O Eigenvalues -- -0.47348 -0.45279 -0.44179 -0.43358 -0.42680 1 1 C 1S 0.01538 -0.02148 -0.02288 -0.00967 0.01347 2 1PX 0.16032 0.09043 0.07087 0.04523 0.19325 3 1PY -0.05041 0.24303 0.00079 -0.01747 -0.08646 4 1PZ 0.11611 -0.09038 0.17430 -0.15810 -0.05448 5 2 C 1S -0.01618 -0.02106 0.01229 -0.01978 -0.03221 6 1PX 0.14594 -0.08275 0.29596 -0.12811 -0.02072 7 1PY 0.05033 -0.26848 0.04694 -0.01222 0.07233 8 1PZ 0.01640 0.16708 0.09241 0.16334 0.24711 9 3 C 1S 0.01609 0.01220 -0.01893 -0.01316 -0.03165 10 1PX 0.25700 0.11197 -0.15851 0.02585 -0.05481 11 1PY -0.04546 0.29677 0.09881 -0.00138 -0.23588 12 1PZ 0.06710 -0.07981 0.00130 -0.15742 -0.14976 13 4 C 1S -0.01224 0.02725 -0.01750 -0.01111 0.01481 14 1PX 0.22588 -0.01315 -0.03222 -0.16338 -0.03095 15 1PY 0.02007 -0.26579 -0.09752 0.00255 0.16518 16 1PZ 0.14303 0.14999 -0.06620 0.11680 0.10617 17 5 C 1S -0.03487 0.05287 -0.02999 0.04645 -0.00466 18 1PX 0.24801 -0.12695 0.16876 0.03368 -0.01431 19 1PY -0.12246 -0.23105 -0.10843 0.00543 0.27955 20 1PZ 0.12887 0.03543 -0.04104 0.26201 0.18768 21 6 H 1S 0.03762 -0.03012 -0.09457 0.11806 0.17861 22 7 H 1S -0.03830 0.00291 -0.05754 0.13378 0.16804 23 8 C 1S -0.01335 -0.05999 -0.01582 -0.00114 0.02346 24 1PX 0.07968 0.18133 0.12638 0.27858 0.28365 25 1PY -0.05114 0.20613 -0.07507 -0.05657 -0.14846 26 1PZ 0.19026 0.00213 0.36322 -0.04076 -0.08308 27 9 C 1S -0.00796 0.03323 -0.00020 -0.00547 -0.02574 28 1PX 0.17964 -0.13163 0.29487 0.02175 0.05672 29 1PY -0.02261 -0.22217 -0.07426 -0.03048 0.05600 30 1PZ -0.01936 0.14613 0.05664 0.19549 0.20725 31 10 C 1S -0.00919 -0.02914 0.01701 -0.02489 -0.00504 32 1PX 0.11950 0.10956 0.00208 0.18864 0.04357 33 1PY 0.00449 0.26878 -0.02029 -0.04502 -0.15942 34 1PZ 0.18737 -0.00175 0.13694 0.01497 -0.07830 35 11 H 1S 0.04476 0.20301 0.01296 -0.00822 -0.13150 36 12 H 1S -0.07017 -0.08735 -0.06717 0.07174 0.13984 37 13 H 1S 0.08821 -0.19433 0.10227 -0.09174 -0.06069 38 14 H 1S -0.08785 0.06050 -0.11129 0.09825 0.11917 39 15 S 1S -0.01110 0.01125 -0.01390 0.00413 -0.00881 40 1PX 0.14214 -0.01701 0.05034 0.06366 0.02215 41 1PY 0.08225 -0.00230 -0.00799 -0.03221 0.03365 42 1PZ 0.22909 0.04640 -0.01892 -0.01929 0.00708 43 1D 0 -0.01105 -0.00217 -0.07529 -0.03382 -0.00573 44 1D+1 -0.04747 -0.02937 0.01123 0.05440 -0.05541 45 1D-1 0.10006 0.01920 -0.06757 -0.04970 0.02931 46 1D+2 -0.05401 0.03756 0.01614 -0.11304 0.07772 47 1D-2 0.01639 -0.03212 -0.07972 0.04637 -0.06168 48 16 O 1S 0.07548 0.00164 -0.03687 -0.01379 -0.02240 49 1PX -0.09508 0.11283 0.32963 -0.14175 0.21352 50 1PY 0.01475 0.17515 -0.02455 -0.43887 0.36400 51 1PZ -0.04762 0.02827 0.47828 0.16858 0.07788 52 17 H 1S -0.03060 0.23127 0.07243 -0.00133 -0.12949 53 18 H 1S 0.03698 -0.21288 0.06684 -0.11913 -0.07092 54 19 O 1S -0.01320 0.00490 -0.00717 -0.00269 0.00010 55 1PX 0.30446 -0.16087 -0.10004 0.47201 -0.28873 56 1PY 0.10079 -0.01036 -0.14990 0.01364 -0.02836 57 1PZ 0.56866 0.14979 -0.24868 -0.26403 0.18553 26 27 28 29 30 O O O O V Eigenvalues -- -0.40169 -0.37250 -0.34754 -0.31075 -0.03036 1 1 C 1S 0.01848 -0.02077 -0.00687 -0.00485 -0.00467 2 1PX 0.38427 -0.13457 0.18474 -0.17995 -0.33323 3 1PY 0.05654 -0.01667 -0.00652 -0.04790 -0.02901 4 1PZ 0.22580 -0.05733 0.13159 -0.11866 -0.24185 5 2 C 1S -0.02269 -0.00685 -0.02519 0.03448 -0.02620 6 1PX 0.24225 0.10724 0.00740 -0.31068 0.23156 7 1PY -0.01138 0.02506 -0.00356 -0.00110 0.00482 8 1PZ 0.28800 0.07249 0.01401 -0.30497 0.21720 9 3 C 1S -0.00219 0.03624 -0.02318 -0.02423 -0.03158 10 1PX -0.00830 -0.24929 0.02622 0.33295 0.36366 11 1PY -0.00917 0.08763 -0.01499 -0.08529 -0.08615 12 1PZ -0.00845 -0.05087 0.03622 0.12503 0.14548 13 4 C 1S 0.02507 0.00713 0.01149 0.00547 -0.00870 14 1PX 0.22231 -0.30514 0.25397 0.35132 -0.11545 15 1PY 0.01252 0.01004 0.00447 0.01366 0.00432 16 1PZ 0.12305 -0.20535 0.12341 0.17289 -0.03726 17 5 C 1S 0.00783 0.02258 -0.01310 -0.01824 0.00245 18 1PX -0.32112 -0.20090 -0.02431 -0.10902 0.14564 19 1PY 0.14935 0.02465 0.04573 0.06292 -0.04625 20 1PZ -0.25899 -0.19652 -0.02432 -0.10528 0.14378 21 6 H 1S 0.00668 -0.04545 -0.02193 0.01584 0.00538 22 7 H 1S 0.03723 -0.00093 -0.00829 -0.01527 0.01369 23 8 C 1S -0.01006 -0.00393 -0.01255 0.00586 0.03141 24 1PX -0.08564 0.23616 0.06460 0.14644 0.13104 25 1PY 0.03646 -0.09790 -0.00099 -0.04880 -0.08088 26 1PZ -0.12793 0.27627 0.01886 0.10791 0.13952 27 9 C 1S -0.00860 -0.00150 0.00152 0.00723 -0.01440 28 1PX -0.10705 0.32285 0.05169 0.27789 -0.27647 29 1PY 0.05331 -0.11067 -0.02611 -0.11335 0.11956 30 1PZ -0.08383 0.25575 0.05835 0.26164 -0.24832 31 10 C 1S -0.00149 0.00531 0.00237 -0.00747 -0.01080 32 1PX -0.29239 -0.24192 -0.05159 -0.24240 -0.26895 33 1PY 0.11085 0.10081 0.00875 0.10758 0.11922 34 1PZ -0.28433 -0.20959 -0.04594 -0.23046 -0.25968 35 11 H 1S -0.00942 0.01000 -0.01070 0.00193 0.00341 36 12 H 1S 0.01494 -0.00790 0.00736 -0.00078 0.00216 37 13 H 1S -0.00431 0.01772 -0.01046 -0.01112 0.01101 38 14 H 1S 0.01089 -0.01968 0.00650 0.00677 0.00076 39 15 S 1S -0.06853 0.07708 0.46516 -0.14306 0.02809 40 1PX 0.00128 -0.06673 -0.10788 0.11327 -0.23384 41 1PY -0.01648 -0.03946 -0.15157 0.06424 -0.09171 42 1PZ -0.03684 -0.06508 0.25937 0.09810 0.03347 43 1D 0 -0.06682 0.04888 0.11396 -0.02817 -0.03029 44 1D+1 -0.01005 -0.02167 0.07238 0.01500 -0.02925 45 1D-1 0.03372 0.05122 -0.12659 -0.01895 -0.03343 46 1D+2 -0.07723 -0.01437 0.13270 -0.02301 0.01507 47 1D-2 -0.04521 0.07490 0.22203 -0.08120 0.01518 48 16 O 1S -0.01474 -0.05589 0.01920 0.06230 0.06052 49 1PX -0.12251 -0.18201 0.33430 -0.01311 0.20205 50 1PY -0.19393 0.05044 -0.11890 -0.02193 0.09400 51 1PZ 0.24571 -0.26747 -0.25615 0.11006 0.10753 52 17 H 1S -0.00159 0.00735 -0.00587 -0.02807 -0.01618 53 18 H 1S -0.03422 0.01540 0.00879 0.02711 -0.01242 54 19 O 1S -0.00547 0.00538 0.02018 0.00483 0.00403 55 1PX 0.14520 0.15014 0.00380 -0.07068 0.14681 56 1PY -0.07658 0.15616 0.40918 -0.16971 0.03129 57 1PZ 0.09469 0.21676 -0.25506 -0.13992 -0.00189 31 32 33 34 35 V V V V V Eigenvalues -- -0.01358 0.02235 0.02984 0.04392 0.08689 1 1 C 1S -0.00444 0.00108 0.01275 -0.04158 0.01833 2 1PX 0.12438 0.11466 -0.31579 -0.26000 0.25691 3 1PY -0.01587 -0.00166 -0.00465 -0.03507 -0.03009 4 1PZ 0.07443 0.06941 -0.22224 -0.15774 0.12188 5 2 C 1S -0.04072 -0.00660 -0.05834 -0.00661 0.05853 6 1PX 0.12618 0.02153 0.31343 0.07746 -0.17170 7 1PY -0.00090 0.00963 -0.00318 -0.00948 0.00579 8 1PZ 0.13179 0.00343 0.32247 0.07235 -0.22053 9 3 C 1S -0.00589 0.00326 -0.03181 0.02132 -0.03305 10 1PX 0.13625 0.04314 0.30600 -0.29991 0.32715 11 1PY -0.04151 -0.01732 -0.06903 0.09224 -0.09939 12 1PZ 0.06198 0.01403 0.11715 -0.13666 0.12081 13 4 C 1S -0.01425 0.00482 0.02084 0.03328 -0.01772 14 1PX -0.27920 -0.11876 -0.00552 0.37026 -0.25568 15 1PY 0.00172 0.00766 0.01744 0.00976 -0.00715 16 1PZ -0.15056 -0.08872 -0.00772 0.18183 -0.19466 17 5 C 1S 0.01793 0.01072 0.00396 -0.00675 0.01504 18 1PX 0.08426 -0.10439 -0.29056 -0.19473 -0.29470 19 1PY -0.07111 0.03007 0.11489 0.10275 0.07822 20 1PZ 0.07333 -0.08912 -0.26376 -0.16016 -0.30129 21 6 H 1S 0.00112 0.00398 -0.01424 0.01212 -0.03999 22 7 H 1S -0.00657 -0.01015 0.00460 -0.00440 0.01744 23 8 C 1S -0.02661 0.00177 0.02885 -0.01186 -0.01778 24 1PX 0.07603 -0.06903 -0.22035 0.31445 0.33668 25 1PY 0.00564 0.02832 0.05552 -0.10895 -0.09871 26 1PZ 0.01705 -0.07262 -0.16677 0.31266 0.20611 27 9 C 1S -0.00016 0.00084 -0.01588 -0.00359 0.00933 28 1PX -0.07349 0.07802 0.21051 -0.28477 -0.18732 29 1PY 0.02506 -0.02791 -0.05352 0.10711 0.05307 30 1PZ -0.06401 0.06990 0.18578 -0.25302 -0.17172 31 10 C 1S -0.01058 -0.00292 -0.00762 0.01087 -0.01771 32 1PX -0.12270 0.10370 0.28393 0.15428 0.20767 33 1PY 0.06185 -0.03895 -0.10839 -0.07193 -0.06983 34 1PZ -0.12986 0.08965 0.24777 0.15678 0.15673 35 11 H 1S 0.00850 0.00297 0.00495 -0.00929 0.01341 36 12 H 1S -0.00339 -0.00108 -0.00325 0.00512 -0.01093 37 13 H 1S -0.00658 -0.00180 0.00998 0.00468 -0.01494 38 14 H 1S 0.00295 0.00077 -0.00357 -0.00398 0.01441 39 15 S 1S 0.03806 -0.16636 0.07044 -0.02028 0.01269 40 1PX 0.53586 -0.28946 0.09540 0.16040 -0.13130 41 1PY 0.21130 -0.32564 0.08739 -0.06887 0.19241 42 1PZ 0.41916 0.54842 0.00747 0.16623 -0.07818 43 1D 0 0.05606 -0.03944 -0.00305 0.00787 0.02795 44 1D+1 0.02068 -0.10758 0.01528 -0.00833 -0.00601 45 1D-1 -0.02018 -0.01174 -0.02097 -0.00558 0.02847 46 1D+2 0.00596 -0.09841 0.03195 -0.05887 0.07505 47 1D-2 -0.03589 -0.10070 0.03006 -0.03925 0.01829 48 16 O 1S 0.01570 0.09909 0.01153 -0.03330 0.05606 49 1PX -0.22831 -0.10070 0.04913 -0.12845 0.02829 50 1PY -0.09499 0.37632 -0.10230 0.02289 -0.03028 51 1PZ -0.18479 -0.04401 0.01030 -0.11572 0.12473 52 17 H 1S -0.00332 -0.00373 -0.02254 -0.00363 -0.01448 53 18 H 1S -0.01064 -0.00173 -0.02244 0.01832 0.01549 54 19 O 1S -0.00739 0.10119 -0.02493 0.03776 -0.06292 55 1PX -0.29425 0.26129 -0.07776 -0.03057 0.00224 56 1PY -0.07803 -0.21361 0.04807 -0.09487 0.11918 57 1PZ -0.21290 -0.23463 0.00079 -0.06264 0.00934 36 37 38 39 40 V V V V V Eigenvalues -- 0.10546 0.13661 0.13892 0.15281 0.16622 1 1 C 1S 0.00139 -0.00288 -0.01654 0.11794 -0.13603 2 1PX -0.09445 -0.01183 -0.03325 0.09044 -0.22659 3 1PY 0.02269 0.15303 0.05217 -0.02034 0.41077 4 1PZ -0.03746 -0.01319 0.15347 -0.22250 0.29696 5 2 C 1S -0.02228 0.13079 -0.09731 0.14238 0.02781 6 1PX 0.02542 0.19318 -0.23643 0.23205 0.04556 7 1PY -0.00894 0.25508 -0.07100 0.19005 0.31754 8 1PZ 0.05304 -0.17442 0.14887 -0.17335 -0.06283 9 3 C 1S 0.01929 0.21923 0.00904 -0.23895 -0.07465 10 1PX -0.17791 0.13128 0.02320 -0.08353 -0.10121 11 1PY 0.04123 0.43399 -0.01665 -0.29217 -0.21867 12 1PZ -0.06805 0.03905 0.14024 -0.07854 0.17542 13 4 C 1S 0.01732 -0.00672 0.01671 -0.07631 0.16307 14 1PX 0.09410 -0.03041 -0.12802 0.14002 -0.23031 15 1PY 0.01013 0.08202 0.02486 -0.11711 0.16706 16 1PZ 0.07651 -0.01408 0.12752 -0.16460 0.43101 17 5 C 1S 0.01337 -0.10653 0.20922 0.41096 0.05168 18 1PX 0.03441 0.09249 -0.26506 -0.18555 -0.04364 19 1PY -0.01679 0.49398 0.23992 -0.16249 -0.20492 20 1PZ 0.06547 0.10831 0.33177 0.17470 -0.08490 21 6 H 1S 0.03418 0.03275 0.14314 0.01792 0.16357 22 7 H 1S -0.02456 -0.03661 -0.17297 0.03181 -0.15793 23 8 C 1S 0.00618 -0.20625 -0.11454 -0.39710 -0.03872 24 1PX -0.06901 0.13817 -0.35133 0.04998 0.17025 25 1PY 0.01205 0.30997 0.08645 0.30228 0.06095 26 1PZ -0.00185 -0.04526 0.48839 0.01589 -0.12825 27 9 C 1S -0.00485 -0.05215 0.01034 0.06385 -0.00779 28 1PX 0.02396 0.04941 -0.07264 0.00443 0.02313 29 1PY -0.00397 0.12868 0.01693 -0.03027 0.02928 30 1PZ 0.02642 0.00536 0.06053 0.00685 -0.03147 31 10 C 1S 0.00794 -0.04623 0.02440 -0.08001 -0.00099 32 1PX -0.03655 0.06418 -0.06489 0.01633 0.00200 33 1PY 0.00708 0.11556 0.00678 0.01887 -0.05296 34 1PZ -0.01682 -0.01439 0.10376 -0.02822 -0.00717 35 11 H 1S -0.00239 -0.16010 -0.04725 0.06530 0.07722 36 12 H 1S 0.00561 0.10820 0.14623 0.06473 -0.05339 37 13 H 1S 0.01109 -0.09122 0.12899 -0.05467 -0.06693 38 14 H 1S -0.00927 -0.00076 -0.17232 -0.06333 0.04500 39 15 S 1S -0.00910 -0.00187 0.00281 0.00028 -0.00022 40 1PX -0.33674 -0.00544 0.01844 -0.00671 0.00248 41 1PY 0.59875 0.01318 -0.01950 -0.00144 -0.01330 42 1PZ 0.21886 -0.00128 -0.00951 -0.00821 -0.00446 43 1D 0 0.11722 0.00535 -0.00297 -0.00220 -0.00307 44 1D+1 -0.15444 0.00312 0.00764 0.00400 0.00498 45 1D-1 0.16724 0.00789 -0.01161 -0.00196 -0.00447 46 1D+2 0.17460 0.00059 -0.00583 0.00450 -0.00113 47 1D-2 -0.03123 -0.00062 0.00577 -0.00180 0.00449 48 16 O 1S 0.16127 0.00250 -0.00323 -0.00022 -0.00093 49 1PX -0.25795 -0.01296 0.01791 0.01066 0.01224 50 1PY 0.09001 -0.00364 -0.00871 0.00250 0.00160 51 1PZ 0.23727 0.00040 -0.00714 0.00659 -0.00208 52 17 H 1S 0.00541 0.15341 0.00776 -0.08215 0.02518 53 18 H 1S -0.01006 0.11896 -0.11975 0.13056 -0.00243 54 19 O 1S -0.17181 -0.00355 0.00578 -0.00052 0.00367 55 1PX -0.00312 -0.00150 -0.00375 0.00246 0.00130 56 1PY 0.28818 0.00503 -0.00978 0.00174 -0.00584 57 1PZ -0.17076 -0.00196 0.00723 0.00290 0.00356 41 42 43 44 45 V V V V V Eigenvalues -- 0.17840 0.19096 0.19713 0.20816 0.21252 1 1 C 1S 0.22369 0.48423 0.06435 -0.25458 0.08825 2 1PX 0.05697 -0.02071 -0.12068 0.07425 -0.05468 3 1PY 0.38786 0.06013 -0.18430 -0.06716 -0.11289 4 1PZ -0.09226 -0.01362 0.19847 -0.06819 0.09664 5 2 C 1S -0.33882 -0.17691 0.20266 0.19025 -0.16492 6 1PX -0.18081 -0.02714 -0.06401 -0.05406 0.13634 7 1PY 0.29823 0.27131 -0.00206 -0.16005 -0.17826 8 1PZ 0.09752 -0.02426 0.08489 0.07534 -0.19091 9 3 C 1S -0.27661 0.30245 0.03234 -0.03146 -0.23241 10 1PX 0.11735 -0.07025 0.00876 0.04216 -0.11916 11 1PY 0.10816 -0.17154 -0.06621 0.00344 0.14934 12 1PZ -0.28504 0.08973 -0.13892 -0.09587 0.31922 13 4 C 1S 0.14992 -0.30429 0.17224 0.14923 -0.07858 14 1PX 0.14396 0.00669 0.01177 -0.01416 0.02601 15 1PY 0.24872 -0.26519 -0.04464 -0.02959 0.01171 16 1PZ -0.28513 0.06005 -0.00437 -0.00850 -0.05099 17 5 C 1S 0.08406 -0.11084 0.35208 -0.09964 0.08605 18 1PX 0.06041 -0.07511 0.26375 -0.11247 0.07465 19 1PY -0.03739 -0.05291 0.13178 -0.10996 0.02985 20 1PZ -0.05739 0.03963 -0.20809 0.09078 -0.08798 21 6 H 1S -0.00343 -0.23395 -0.16329 -0.05685 0.49333 22 7 H 1S -0.04814 0.01447 -0.25000 -0.13907 0.38947 23 8 C 1S 0.19480 0.16769 0.06805 0.32206 0.12687 24 1PX -0.05679 0.07909 -0.00262 0.08683 0.01666 25 1PY -0.02153 0.16215 0.09906 0.40929 0.17283 26 1PZ 0.10525 0.01987 0.03933 0.05488 0.05458 27 9 C 1S -0.09938 -0.13380 -0.03455 -0.19174 -0.09633 28 1PX -0.03341 0.04079 0.01588 0.08279 -0.00646 29 1PY 0.10202 0.22129 0.12243 0.48076 0.18401 30 1PZ 0.06049 0.02980 0.03255 0.10845 0.08244 31 10 C 1S -0.07266 0.09418 -0.21771 0.06567 -0.05297 32 1PX 0.06434 -0.08713 0.33132 -0.12512 0.11038 33 1PY -0.01309 -0.05600 0.18313 -0.17416 -0.08606 34 1PZ -0.08499 0.07512 -0.28850 0.05279 -0.15084 35 11 H 1S 0.06627 0.00176 -0.07525 0.15795 0.10382 36 12 H 1S -0.05621 -0.00055 -0.08137 -0.05509 -0.16915 37 13 H 1S 0.09649 -0.02822 -0.02302 -0.11337 0.02321 38 14 H 1S -0.04845 -0.00980 -0.04399 -0.11391 -0.08917 39 15 S 1S 0.00540 0.00204 0.00354 0.00103 -0.00143 40 1PX 0.01337 0.00619 0.00067 -0.00202 -0.00083 41 1PY -0.00680 -0.00517 -0.00367 0.00136 -0.00108 42 1PZ 0.00420 0.00922 -0.00361 -0.00688 -0.00185 43 1D 0 -0.00676 0.00287 0.00149 0.00302 -0.00260 44 1D+1 -0.00237 -0.00697 -0.00233 0.00022 0.00402 45 1D-1 -0.00396 0.00539 0.00274 -0.00186 -0.00777 46 1D+2 -0.00603 -0.00747 -0.00379 -0.00172 0.00443 47 1D-2 0.00134 -0.00030 -0.00261 -0.00198 0.00176 48 16 O 1S -0.00256 -0.00119 0.00060 0.00018 -0.00166 49 1PX 0.01080 -0.00652 0.00642 0.00315 0.00235 50 1PY -0.00554 0.00391 0.00198 -0.00093 0.00007 51 1PZ 0.00265 -0.00723 0.00736 0.00464 -0.00166 52 17 H 1S 0.16385 -0.00186 -0.19210 -0.15468 0.07038 53 18 H 1S 0.11529 -0.34683 -0.31034 0.22357 -0.19273 54 19 O 1S 0.00123 0.00132 0.00056 -0.00045 0.00020 55 1PX -0.00506 -0.00193 0.00151 0.00137 0.00037 56 1PY -0.00094 -0.00229 0.00058 0.00186 -0.00078 57 1PZ -0.00252 -0.00489 0.00213 0.00402 0.00115 46 47 48 49 50 V V V V V Eigenvalues -- 0.21358 0.21600 0.22005 0.22406 0.22732 1 1 C 1S -0.17371 -0.06308 -0.06568 0.05582 -0.05535 2 1PX 0.14089 0.04644 -0.15565 0.07438 0.02280 3 1PY 0.21076 0.12191 0.01391 0.02720 0.05791 4 1PZ -0.22049 -0.06161 0.23686 -0.11174 -0.02666 5 2 C 1S -0.14773 -0.18619 -0.13295 0.08001 -0.12678 6 1PX 0.00074 -0.01274 0.19557 -0.07345 -0.00860 7 1PY -0.06383 -0.09281 -0.15014 0.11279 -0.09915 8 1PZ -0.02451 -0.03014 -0.24563 0.09304 -0.02481 9 3 C 1S 0.27572 -0.05738 0.06357 -0.05359 0.09721 10 1PX -0.06858 -0.05098 0.10784 -0.08418 -0.00376 11 1PY -0.17999 -0.09681 -0.07173 0.11766 -0.06013 12 1PZ 0.10263 0.05306 -0.28665 0.21576 -0.01428 13 4 C 1S -0.17524 0.02579 0.21286 0.02162 -0.03319 14 1PX -0.10825 -0.02889 -0.03484 0.01082 -0.03349 15 1PY -0.14035 -0.07245 0.15027 -0.26936 -0.00051 16 1PZ 0.23137 0.05468 0.05629 -0.03208 0.07101 17 5 C 1S 0.15545 0.09605 -0.00526 -0.04671 0.14359 18 1PX 0.13238 0.04524 -0.01366 0.12477 0.04851 19 1PY 0.13840 -0.14241 -0.01674 -0.00815 0.13800 20 1PZ -0.10500 -0.12092 0.02901 -0.15025 0.00490 21 6 H 1S -0.17168 0.05100 -0.30691 0.23607 -0.09966 22 7 H 1S 0.15121 0.19003 0.39058 -0.19397 0.12263 23 8 C 1S 0.03596 0.17962 -0.02264 0.07686 0.02199 24 1PX -0.04283 -0.04959 0.04056 0.08553 -0.14153 25 1PY -0.01111 0.03206 0.08053 -0.00776 0.07227 26 1PZ 0.04534 0.07933 -0.02039 -0.09348 0.18913 27 9 C 1S -0.02917 0.01316 -0.07523 -0.22325 -0.24054 28 1PX -0.17549 0.15758 -0.15030 -0.14254 0.28885 29 1PY -0.00677 0.18394 -0.00671 -0.10960 -0.07589 30 1PZ 0.19500 -0.10537 0.16937 0.11608 -0.35333 31 10 C 1S -0.04847 0.04163 -0.19739 -0.34689 -0.26536 32 1PX 0.20009 0.05931 -0.13534 -0.11212 0.00203 33 1PY -0.02839 0.50440 0.02668 0.07388 -0.14973 34 1PZ -0.22596 0.16301 0.15446 0.16201 -0.06700 35 11 H 1S 0.01133 -0.49325 0.12260 0.16616 0.31238 36 12 H 1S -0.20392 0.31014 0.31324 0.41348 0.06981 37 13 H 1S 0.24900 -0.22142 0.22255 0.33313 -0.16279 38 14 H 1S -0.20770 0.04679 -0.14078 0.07279 0.55851 39 15 S 1S -0.00201 0.00033 -0.00104 0.00078 -0.00041 40 1PX 0.00257 0.00283 0.00018 0.00029 0.00308 41 1PY 0.00238 -0.00040 0.00193 -0.00200 0.00031 42 1PZ 0.00650 0.00280 0.00295 -0.00199 0.00331 43 1D 0 0.00590 -0.00157 -0.00301 0.00086 0.00180 44 1D+1 -0.00709 -0.00367 -0.00004 0.00113 -0.00401 45 1D-1 -0.00100 -0.00478 0.00301 0.00025 -0.00138 46 1D+2 -0.00122 0.00032 0.00129 -0.00274 -0.00215 47 1D-2 -0.00208 0.00040 -0.00431 0.00113 -0.00193 48 16 O 1S 0.00148 0.00021 0.00180 -0.00155 0.00054 49 1PX -0.00623 0.00248 -0.00199 0.00036 -0.00162 50 1PY 0.00534 0.00101 -0.00084 -0.00070 0.00130 51 1PZ -0.00696 -0.00106 0.00149 0.00024 -0.00231 52 17 H 1S -0.00266 -0.09163 -0.02069 -0.25419 0.02264 53 18 H 1S 0.38796 0.14412 -0.14876 0.07012 0.07744 54 19 O 1S 0.00000 0.00013 -0.00091 0.00040 -0.00019 55 1PX -0.00099 -0.00072 -0.00060 -0.00046 -0.00176 56 1PY -0.00128 -0.00029 0.00102 -0.00049 -0.00068 57 1PZ -0.00316 -0.00114 -0.00345 0.00141 -0.00226 51 52 53 54 55 V V V V V Eigenvalues -- 0.22810 0.23825 0.28579 0.29525 0.30005 1 1 C 1S -0.05935 0.03659 0.00227 0.00212 0.00058 2 1PX 0.03190 0.01804 -0.00238 -0.00059 -0.00449 3 1PY -0.19136 0.06707 0.00026 0.00222 0.00108 4 1PZ -0.04930 -0.03422 -0.00065 0.00211 -0.00574 5 2 C 1S 0.16788 -0.08650 0.00017 -0.01179 -0.01343 6 1PX -0.04751 -0.03599 0.00341 0.01874 0.01454 7 1PY -0.06754 0.03510 0.00228 0.00395 -0.00378 8 1PZ 0.09257 0.03019 -0.00106 0.01677 0.02663 9 3 C 1S 0.00625 0.05470 0.00637 -0.00469 0.00594 10 1PX -0.06225 -0.01342 -0.01346 0.00921 -0.01139 11 1PY -0.16954 0.04323 0.00556 -0.00189 -0.00143 12 1PZ 0.05612 0.04804 -0.01568 0.00254 -0.00863 13 4 C 1S -0.40211 0.00038 0.00292 0.00262 -0.00086 14 1PX 0.01932 -0.00920 0.00549 -0.00233 0.00182 15 1PY 0.38356 -0.08907 -0.00086 -0.00067 -0.00021 16 1PZ 0.03217 0.01627 0.00010 -0.00198 0.00095 17 5 C 1S 0.08073 -0.00637 -0.00061 -0.00023 0.00232 18 1PX 0.06086 0.10368 0.00000 -0.00216 0.00249 19 1PY -0.08017 0.09632 -0.00018 -0.00046 -0.00039 20 1PZ -0.11589 -0.07709 -0.00003 -0.00048 -0.00121 21 6 H 1S -0.02864 0.00583 -0.00001 0.00086 -0.00077 22 7 H 1S -0.15238 0.02730 0.00042 0.00146 -0.00023 23 8 C 1S 0.08954 -0.01807 -0.00065 0.00311 0.00348 24 1PX 0.03931 -0.05907 0.00030 -0.01024 0.00392 25 1PY 0.05935 -0.20747 -0.00001 -0.00269 0.00099 26 1PZ -0.03035 -0.00956 -0.00136 -0.00713 0.00626 27 9 C 1S -0.03231 0.49061 0.00000 0.00189 -0.00185 28 1PX -0.02109 0.06824 -0.00036 0.00244 -0.00110 29 1PY 0.08581 0.18139 -0.00055 -0.00151 0.00366 30 1PZ 0.06165 -0.01112 0.00004 0.00127 -0.00163 31 10 C 1S -0.19075 -0.29910 -0.00026 0.00065 -0.00178 32 1PX -0.01986 -0.06985 -0.00072 -0.00015 0.00068 33 1PY 0.09589 -0.10832 -0.00031 -0.00009 0.00095 34 1PZ 0.07009 0.03131 0.00043 0.00084 -0.00120 35 11 H 1S 0.05066 0.33091 0.00046 -0.00015 0.00034 36 12 H 1S 0.22552 0.18514 0.00064 -0.00002 0.00055 37 13 H 1S 0.01646 -0.47356 0.00041 -0.00088 -0.00039 38 14 H 1S -0.05766 -0.36489 0.00025 -0.00057 0.00004 39 15 S 1S -0.00095 0.00040 -0.11881 -0.00023 -0.07498 40 1PX -0.00366 0.00153 0.00411 -0.03226 -0.02156 41 1PY 0.00004 0.00125 -0.00433 -0.01255 -0.02258 42 1PZ -0.00380 0.00381 0.01372 -0.02079 0.06131 43 1D 0 0.00621 -0.00064 0.39561 0.78179 -0.01147 44 1D+1 -0.00175 -0.00394 -0.15870 0.33363 0.78147 45 1D-1 -0.00360 0.00251 -0.50502 -0.13187 0.38921 46 1D+2 0.00126 -0.00095 0.15681 -0.16090 0.25828 47 1D-2 -0.00152 0.00165 0.63700 -0.47102 0.33924 48 16 O 1S -0.00119 0.00007 0.06467 0.00182 0.05044 49 1PX -0.00009 -0.00256 -0.13777 0.03960 -0.06141 50 1PY 0.00523 -0.00037 0.04261 0.01125 0.10909 51 1PZ -0.00166 -0.00159 0.17829 0.03946 0.07932 52 17 H 1S 0.61479 -0.07094 -0.00202 -0.00220 0.00075 53 18 H 1S -0.00442 0.02577 -0.00185 -0.00200 0.00086 54 19 O 1S 0.00038 0.00005 0.06826 0.00094 0.04769 55 1PX 0.00254 0.00002 -0.02653 0.05535 0.02808 56 1PY -0.00033 0.00033 -0.20774 0.01936 -0.12784 57 1PZ 0.00343 -0.00161 0.11269 0.05377 -0.01024 56 57 V V Eigenvalues -- 0.30801 0.33649 1 1 C 1S 0.00244 -0.00074 2 1PX 0.00151 -0.00090 3 1PY 0.00188 0.00040 4 1PZ 0.00251 -0.00053 5 2 C 1S -0.00353 -0.00063 6 1PX -0.00062 0.00015 7 1PY 0.00737 -0.00035 8 1PZ 0.01027 0.00020 9 3 C 1S 0.01257 -0.01191 10 1PX -0.02190 0.02420 11 1PY 0.00770 -0.00272 12 1PZ -0.01187 0.01143 13 4 C 1S 0.00085 -0.00044 14 1PX 0.00192 -0.00007 15 1PY -0.00208 -0.00034 16 1PZ 0.00127 0.00001 17 5 C 1S -0.00072 -0.00042 18 1PX 0.00113 -0.00050 19 1PY 0.00116 0.00036 20 1PZ -0.00054 -0.00047 21 6 H 1S -0.00311 -0.00081 22 7 H 1S -0.00339 0.00067 23 8 C 1S 0.00143 0.00012 24 1PX 0.00117 0.00013 25 1PY 0.00066 0.00163 26 1PZ 0.00200 0.00095 27 9 C 1S -0.00079 -0.00083 28 1PX 0.00025 -0.00063 29 1PY 0.00153 0.00033 30 1PZ -0.00026 -0.00042 31 10 C 1S -0.00073 0.00000 32 1PX -0.00002 0.00007 33 1PY -0.00052 0.00027 34 1PZ 0.00030 -0.00007 35 11 H 1S 0.00064 -0.00017 36 12 H 1S 0.00060 -0.00014 37 13 H 1S -0.00043 0.00048 38 14 H 1S -0.00017 0.00068 39 15 S 1S -0.02038 -0.01311 40 1PX -0.00226 0.09761 41 1PY -0.01208 -0.17849 42 1PZ 0.00779 -0.04351 43 1D 0 -0.25190 0.33860 44 1D+1 0.17088 -0.40800 45 1D-1 -0.48992 0.50815 46 1D+2 0.68834 0.55083 47 1D-2 -0.38658 -0.05763 48 16 O 1S 0.01051 -0.07884 49 1PX -0.12925 0.09724 50 1PY -0.01960 -0.16544 51 1PZ -0.05379 -0.04601 52 17 H 1S -0.00134 -0.00082 53 18 H 1S -0.00154 0.00027 54 19 O 1S 0.01458 0.10057 55 1PX 0.12057 0.10728 56 1PY 0.00544 -0.20137 57 1PZ 0.08655 -0.04778 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10850 2 1PX -0.02052 0.95385 3 1PY -0.03915 0.02867 0.98196 4 1PZ 0.05476 -0.06069 -0.02525 0.98353 5 2 C 1S 0.30368 -0.05931 0.49853 -0.06288 1.11884 6 1PX 0.05116 0.52143 0.08425 0.29138 -0.05667 7 1PY -0.49395 0.05211 -0.62147 0.04211 0.03969 8 1PZ 0.02855 0.37453 0.07072 0.38223 0.01820 9 3 C 1S 0.00297 -0.01381 -0.00401 -0.00477 -0.02471 10 1PX -0.00247 0.04936 -0.00693 0.04855 0.03192 11 1PY -0.00246 -0.00472 0.00612 -0.02580 -0.01352 12 1PZ -0.00994 0.00216 0.01351 0.02648 -0.00115 13 4 C 1S 0.27727 0.24645 -0.24057 -0.33846 0.00093 14 1PX -0.19536 0.23206 0.16926 0.40578 0.00281 15 1PY 0.25310 0.19032 -0.10213 -0.26311 -0.01046 16 1PZ 0.36435 0.44612 -0.28861 -0.20246 -0.00124 17 5 C 1S -0.02257 -0.01486 -0.00154 0.00931 -0.01301 18 1PX 0.01024 -0.02406 -0.00556 -0.02797 0.00921 19 1PY 0.01231 0.04580 -0.01195 0.01021 -0.01033 20 1PZ -0.00914 -0.01314 -0.01340 -0.01173 -0.01279 21 6 H 1S 0.04637 0.04071 -0.03170 -0.04486 0.00988 22 7 H 1S -0.01425 0.01274 -0.01111 0.01526 0.56556 23 8 C 1S -0.00164 0.00717 -0.01288 0.01637 0.26678 24 1PX 0.00378 -0.00870 0.02248 -0.02311 -0.31055 25 1PY 0.00187 -0.02638 0.00524 -0.01043 -0.24231 26 1PZ 0.00006 0.00406 -0.00470 0.00765 0.24622 27 9 C 1S 0.02057 -0.01550 0.02938 -0.01316 -0.01884 28 1PX -0.02628 -0.10094 -0.04154 -0.07007 0.02829 29 1PY -0.01655 0.06297 -0.02146 0.04358 0.01456 30 1PZ -0.01742 -0.09999 -0.03244 -0.06731 -0.01064 31 10 C 1S 0.00387 0.00118 0.00160 -0.00095 0.01895 32 1PX -0.00634 -0.01536 -0.00199 -0.00945 -0.02689 33 1PY -0.00209 0.00306 0.00074 0.00519 -0.00488 34 1PZ 0.00407 -0.00982 -0.00071 -0.01294 0.01132 35 11 H 1S -0.00210 -0.00441 0.00109 0.00046 0.00480 36 12 H 1S -0.00129 0.00303 -0.00184 0.00148 -0.00801 37 13 H 1S -0.00636 0.00912 -0.00987 0.00866 0.05549 38 14 H 1S 0.00415 -0.00095 0.00518 -0.00305 -0.01981 39 15 S 1S -0.00743 0.07207 0.00054 0.05037 0.00876 40 1PX 0.01107 -0.07369 0.00447 -0.05953 0.06229 41 1PY -0.00830 -0.01309 -0.00669 -0.00208 0.01009 42 1PZ 0.00832 -0.03683 0.00605 -0.02520 0.08374 43 1D 0 0.00032 -0.01463 0.00036 -0.00999 0.01193 44 1D+1 0.00144 -0.01080 0.00262 -0.01002 0.01644 45 1D-1 -0.00219 -0.01010 -0.00388 -0.00718 -0.00453 46 1D+2 -0.00413 0.01658 -0.00157 0.01325 0.00439 47 1D-2 -0.00539 0.03358 -0.00378 0.02612 -0.00575 48 16 O 1S -0.00242 0.00597 -0.00081 0.00725 0.00625 49 1PX -0.00985 0.12029 0.00020 0.08968 -0.01875 50 1PY 0.00430 -0.02032 0.00305 -0.01140 -0.00307 51 1PZ -0.01408 0.05694 -0.00390 0.04271 -0.02350 52 17 H 1S -0.01610 -0.01786 0.00308 0.00537 0.03904 53 18 H 1S 0.57050 -0.38991 -0.40324 0.56975 -0.02203 54 19 O 1S 0.00501 -0.01220 0.00314 -0.01080 0.00264 55 1PX 0.00084 0.04509 0.00329 0.03289 -0.02782 56 1PY -0.01262 0.05810 -0.00688 0.04439 -0.01360 57 1PZ -0.00135 0.03784 0.00030 0.02450 -0.03753 6 7 8 9 10 6 1PX 1.07888 7 1PY -0.02478 1.01801 8 1PZ 0.02138 0.03424 1.09414 9 3 C 1S 0.00962 0.00878 0.02798 1.12416 10 1PX -0.20624 -0.01810 -0.19232 0.03987 0.84753 11 1PY 0.03402 -0.01394 0.05134 -0.02843 0.01440 12 1PZ -0.07885 0.00604 -0.07452 -0.05114 -0.08505 13 4 C 1S -0.00741 0.00913 0.00681 0.30282 -0.17016 14 1PX -0.04968 -0.01529 -0.04970 0.15682 0.55535 15 1PY -0.00547 0.02306 -0.01542 0.26331 -0.15794 16 1PZ -0.03975 0.02062 -0.01870 -0.40402 0.49054 17 5 C 1S -0.01617 -0.00848 0.02560 0.26558 0.10104 18 1PX 0.01189 0.01273 -0.01212 -0.13598 0.14992 19 1PY -0.02179 -0.00002 0.02243 -0.44242 -0.20908 20 1PZ -0.02041 -0.01316 0.01857 -0.04882 0.05637 21 6 H 1S -0.00283 -0.00185 -0.00692 0.57090 0.24707 22 7 H 1S -0.42420 0.41332 0.53545 0.01047 -0.01397 23 8 C 1S 0.30331 0.23730 -0.28147 -0.01085 -0.00970 24 1PX -0.14550 -0.26349 0.36439 -0.00844 0.00981 25 1PY -0.27130 -0.11427 0.21056 0.00836 0.02007 26 1PZ 0.34512 0.20365 -0.06684 0.01236 0.00656 27 9 C 1S -0.00024 -0.01551 0.00086 0.01917 0.01406 28 1PX -0.01495 0.01321 -0.03895 -0.00801 0.04817 29 1PY 0.02202 0.00899 -0.01753 -0.02496 -0.03995 30 1PZ -0.01949 0.00404 -0.01937 -0.01260 0.04248 31 10 C 1S 0.02673 0.01533 -0.01548 -0.01917 -0.00213 32 1PX 0.00721 -0.01399 0.04981 0.00812 0.02246 33 1PY -0.02744 -0.00819 -0.00906 0.03179 -0.01875 34 1PZ 0.05150 0.01740 0.01823 0.00063 0.02699 35 11 H 1S 0.00246 0.00225 -0.00684 0.05619 0.01531 36 12 H 1S -0.00897 -0.00566 0.01044 -0.02012 -0.00330 37 13 H 1S 0.04410 0.04379 -0.04212 0.00474 -0.00372 38 14 H 1S -0.01529 -0.01119 0.01378 -0.00774 -0.00241 39 15 S 1S -0.04324 -0.00101 -0.05713 0.01565 -0.08953 40 1PX -0.10649 0.00306 -0.15312 -0.00023 0.04624 41 1PY -0.02028 0.02290 -0.02607 -0.01773 0.03194 42 1PZ -0.21426 -0.00426 -0.21554 -0.03211 0.04176 43 1D 0 -0.02759 0.00170 -0.02146 -0.00108 0.00979 44 1D+1 -0.02629 -0.00028 -0.04100 -0.00122 -0.00627 45 1D-1 0.02513 0.00969 0.02594 0.00253 0.02839 46 1D+2 -0.01044 0.00310 -0.01974 -0.00037 -0.02787 47 1D-2 0.00911 0.00531 0.00510 0.00282 -0.03668 48 16 O 1S -0.03299 0.00071 -0.02608 -0.00461 -0.05732 49 1PX -0.00647 -0.01053 -0.00472 0.06726 -0.30632 50 1PY 0.00105 -0.00452 0.01841 -0.02124 0.06936 51 1PZ 0.03111 -0.00001 0.03961 0.01887 -0.09446 52 17 H 1S 0.01899 -0.05724 0.01580 -0.01719 0.00796 53 18 H 1S -0.00312 0.02401 0.00088 0.03973 -0.00397 54 19 O 1S -0.00440 -0.00524 -0.00557 0.00125 0.00859 55 1PX 0.04305 -0.00717 0.06328 0.00219 -0.02121 56 1PY 0.02240 0.00677 0.02330 0.00483 -0.04646 57 1PZ 0.08686 0.00016 0.08207 0.01234 -0.01540 11 12 13 14 15 11 1PY 0.96197 12 1PZ 0.05156 0.99404 13 4 C 1S -0.24223 0.39854 1.10333 14 1PX -0.25544 0.45317 0.01118 1.11202 15 1PY -0.06210 0.27775 -0.07320 0.00907 1.08012 16 1PZ 0.23168 -0.22468 0.00879 0.05946 -0.00106 17 5 C 1S 0.46354 0.05054 -0.00418 -0.01293 -0.02028 18 1PX -0.23661 0.03715 0.00259 0.01007 0.01033 19 1PY -0.60228 -0.08912 0.00834 0.00625 0.02583 20 1PZ -0.09201 0.11934 0.00173 0.01278 0.01852 21 6 H 1S -0.37723 -0.65759 -0.02029 -0.00970 -0.01443 22 7 H 1S 0.00453 -0.00145 0.04631 -0.02913 0.03748 23 8 C 1S -0.02312 -0.01092 -0.02126 -0.00165 -0.01524 24 1PX -0.02175 -0.00642 0.00506 -0.01732 0.00561 25 1PY 0.01309 0.00040 0.01626 0.01239 0.01053 26 1PZ 0.02870 0.01166 -0.00364 -0.04853 -0.00231 27 9 C 1S 0.03039 0.00782 0.00318 0.00198 0.00085 28 1PX -0.01556 0.01454 -0.00242 0.01692 0.00062 29 1PY -0.03649 -0.01515 -0.00589 -0.00813 -0.00306 30 1PZ -0.01983 0.01388 -0.00321 0.01894 -0.00043 31 10 C 1S -0.00855 0.01136 0.02018 -0.00322 0.01721 32 1PX 0.01264 0.00841 -0.03579 -0.11546 -0.02299 33 1PY 0.02849 -0.00098 -0.00577 0.05421 -0.00503 34 1PZ -0.02039 0.00315 -0.00669 -0.11021 0.00100 35 11 H 1S 0.07338 0.00018 -0.00699 0.00162 -0.00880 36 12 H 1S -0.02332 -0.00326 0.00460 0.00052 0.00520 37 13 H 1S 0.00767 -0.00010 -0.00203 -0.00480 -0.00185 38 14 H 1S -0.01329 -0.00293 -0.00100 0.00413 -0.00049 39 15 S 1S 0.02113 -0.03599 -0.00030 0.01225 0.00028 40 1PX -0.01774 0.01443 0.00195 0.05943 0.00160 41 1PY -0.01450 0.01592 -0.00080 0.05024 -0.00375 42 1PZ -0.00509 0.02176 -0.00842 0.16600 -0.01293 43 1D 0 -0.00408 0.00526 0.00357 0.00335 0.00251 44 1D+1 0.00296 -0.00124 -0.00134 0.01320 -0.00026 45 1D-1 -0.00875 0.00862 0.00114 -0.03216 0.00276 46 1D+2 0.00531 -0.00796 0.00130 0.02503 -0.00085 47 1D-2 0.00944 -0.01067 0.00217 -0.00202 0.00062 48 16 O 1S 0.01834 -0.01827 -0.00288 0.06881 -0.00345 49 1PX 0.09062 -0.12558 0.00044 0.05809 -0.00314 50 1PY 0.00079 0.02727 0.00386 0.00688 -0.00198 51 1PZ 0.02612 -0.01940 -0.01252 0.00745 -0.00370 52 17 H 1S -0.00484 -0.00987 0.57394 -0.04256 -0.79190 53 18 H 1S -0.03130 0.05313 -0.01890 0.00707 -0.01209 54 19 O 1S -0.00077 0.00283 0.00042 -0.00561 0.00070 55 1PX 0.00870 -0.00610 -0.00166 -0.04501 -0.00036 56 1PY 0.00943 -0.01766 -0.00094 -0.01203 -0.00040 57 1PZ 0.00162 -0.00776 0.00341 -0.09101 0.00606 16 17 18 19 20 16 1PZ 1.01443 17 5 C 1S 0.00938 1.09797 18 1PX -0.00860 -0.01482 0.97209 19 1PY -0.02355 -0.00706 -0.00453 0.96538 20 1PZ 0.00442 0.01191 0.00554 -0.00427 0.96716 21 6 H 1S 0.01877 -0.02095 0.01081 0.03391 -0.00619 22 7 H 1S 0.04949 0.03999 -0.02568 0.03067 0.04224 23 8 C 1S -0.00955 0.27420 -0.21196 0.24272 0.34235 24 1PX 0.01436 0.22173 0.00770 0.15634 0.32694 25 1PY 0.01297 -0.23850 0.13925 -0.09397 -0.29748 26 1PZ -0.03668 -0.34144 0.31434 -0.31454 -0.24259 27 9 C 1S 0.00059 -0.01194 0.00488 -0.01106 -0.01063 28 1PX 0.00958 -0.01151 0.01003 0.00258 0.00120 29 1PY -0.00722 0.01820 -0.01762 0.01060 0.02133 30 1PZ 0.01041 0.01959 -0.01026 0.00691 0.02371 31 10 C 1S -0.03110 0.33122 0.34653 0.20059 -0.29479 32 1PX -0.01045 -0.36588 0.17301 -0.36634 0.67618 33 1PY 0.03766 -0.20223 -0.36160 0.08289 0.02066 34 1PZ -0.05289 0.31195 0.66988 0.02893 0.21169 35 11 H 1S 0.01221 -0.00667 -0.00855 0.00851 0.01402 36 12 H 1S -0.00462 -0.00901 -0.00895 -0.01813 -0.00151 37 13 H 1S -0.00488 -0.01740 0.01104 -0.01366 -0.01759 38 14 H 1S 0.00370 0.05377 -0.03332 0.04221 0.05504 39 15 S 1S 0.00246 -0.00212 -0.00728 0.00467 -0.00434 40 1PX 0.03186 -0.00414 -0.01290 0.02104 -0.00235 41 1PY 0.02018 -0.00799 0.00683 0.01499 0.00455 42 1PZ 0.10191 -0.01785 0.03283 0.01245 0.01699 43 1D 0 -0.00304 -0.00077 0.00055 0.00024 -0.00107 44 1D+1 0.00857 -0.00006 0.00071 0.00003 0.00087 45 1D-1 -0.01967 0.00494 -0.00668 -0.00409 -0.00311 46 1D+2 0.00922 -0.00539 -0.00088 0.00890 -0.00018 47 1D-2 -0.00580 0.00203 -0.00368 0.00046 -0.00109 48 16 O 1S 0.03526 -0.00809 0.01362 0.00042 0.00687 49 1PX 0.02553 -0.01261 -0.01400 0.00942 -0.01448 50 1PY 0.00450 -0.00841 -0.01291 0.00723 -0.01421 51 1PZ 0.01098 -0.00979 0.00567 0.00180 0.00339 52 17 H 1S -0.00144 0.04722 -0.02599 -0.06478 -0.01050 53 18 H 1S -0.02167 0.00457 -0.00119 -0.00540 0.00244 54 19 O 1S -0.00067 0.00168 -0.00071 -0.00260 0.00015 55 1PX -0.02148 0.00373 0.00513 -0.01574 0.00113 56 1PY -0.01265 -0.00078 -0.00408 0.00236 -0.00399 57 1PZ -0.05577 0.01003 -0.01380 -0.00858 -0.00570 21 22 23 24 25 21 6 H 1S 0.85478 22 7 H 1S 0.00964 0.83455 23 8 C 1S 0.03921 -0.01238 1.08556 24 1PX 0.02958 0.01021 0.00093 0.95398 25 1PY -0.02936 0.01700 -0.00585 -0.00669 0.95137 26 1PZ -0.04168 -0.00125 -0.01109 0.02107 0.00001 27 9 C 1S -0.00739 -0.00974 0.33171 0.09194 0.47902 28 1PX 0.00273 0.00286 -0.09349 0.52708 -0.28113 29 1PY 0.00908 0.00710 -0.50485 -0.27913 -0.49279 30 1PZ 0.00658 0.00871 -0.10314 0.34309 -0.27382 31 10 C 1S -0.00945 -0.00622 -0.01156 -0.00890 0.00457 32 1PX 0.01627 0.00945 0.01784 0.00896 -0.01928 33 1PY -0.00556 -0.00013 -0.01281 -0.00008 0.00825 34 1PZ 0.00348 -0.00338 -0.01808 -0.00630 0.01588 35 11 H 1S 0.00248 -0.00320 -0.01752 -0.01172 0.01182 36 12 H 1S 0.01821 0.00950 0.05361 0.03738 -0.03640 37 13 H 1S -0.00341 0.00489 -0.00910 0.01023 -0.00912 38 14 H 1S 0.00984 0.01766 -0.00847 -0.01657 -0.00953 39 15 S 1S 0.00599 0.00035 -0.00613 0.00112 0.00373 40 1PX 0.01438 0.00096 0.03269 -0.06060 -0.01658 41 1PY -0.00894 0.00616 0.01470 -0.03042 -0.00008 42 1PZ -0.01673 0.01609 0.00673 -0.01722 -0.00267 43 1D 0 -0.00098 0.00525 -0.00032 -0.00217 0.00019 44 1D+1 -0.00274 -0.00288 0.00683 -0.01468 -0.00448 45 1D-1 0.00602 0.00537 0.00374 -0.00602 -0.00224 46 1D+2 -0.00335 -0.00246 0.00234 -0.00516 -0.00157 47 1D-2 -0.00541 -0.00267 -0.00082 0.00024 0.00193 48 16 O 1S -0.00216 0.00345 -0.00306 0.00339 0.00244 49 1PX 0.00715 -0.01178 -0.02376 0.02895 0.01363 50 1PY -0.00959 0.00728 -0.01064 0.00821 0.00368 51 1PZ -0.00224 0.00419 -0.01599 0.01422 0.00938 52 17 H 1S -0.01265 -0.01084 0.00556 -0.00233 -0.00597 53 18 H 1S -0.01467 -0.01446 0.04744 -0.05105 -0.03670 54 19 O 1S 0.00176 0.00007 -0.00034 0.00129 -0.00169 55 1PX -0.00384 -0.00049 -0.02086 0.02184 0.01336 56 1PY -0.00079 -0.00115 -0.00794 0.00935 0.00728 57 1PZ 0.00720 -0.00558 -0.00725 0.01372 0.00294 26 27 28 29 30 26 1PZ 0.95251 27 9 C 1S 0.09310 1.12261 28 1PX 0.34252 0.01256 1.09145 29 1PY -0.26619 0.06259 0.00317 1.03435 30 1PZ 0.43326 0.01428 -0.05832 -0.00131 1.10335 31 10 C 1S 0.01046 -0.01952 -0.01529 -0.00284 0.01035 32 1PX -0.01583 -0.00251 -0.14160 0.04535 -0.11743 33 1PY 0.00317 -0.01616 0.04219 -0.03577 0.06254 34 1PZ 0.01596 -0.00779 -0.12910 0.04919 -0.11336 35 11 H 1S 0.01827 0.00121 0.00726 -0.00537 -0.00926 36 12 H 1S -0.05626 0.00696 0.00568 0.00317 -0.00218 37 13 H 1S -0.01623 0.55584 0.53604 0.42307 -0.43211 38 14 H 1S 0.01075 0.55662 -0.38850 0.38655 0.59401 39 15 S 1S -0.00576 0.00365 0.01054 -0.00992 0.00975 40 1PX -0.03345 0.00084 0.01485 -0.00353 0.01020 41 1PY -0.01508 -0.00033 -0.00472 0.00285 -0.00436 42 1PZ -0.00779 0.00400 0.04539 -0.02157 0.03915 43 1D 0 -0.00023 0.00020 0.00442 -0.00158 0.00340 44 1D+1 -0.00409 -0.00029 -0.00019 0.00160 -0.00071 45 1D-1 0.00036 -0.00142 -0.00969 0.00522 -0.00927 46 1D+2 -0.00306 0.00024 -0.00057 0.00035 -0.00036 47 1D-2 -0.00200 -0.00027 -0.00396 0.00072 -0.00334 48 16 O 1S 0.00199 0.00137 0.00918 -0.00557 0.00854 49 1PX 0.00389 0.00388 0.02434 -0.01639 0.02355 50 1PY 0.00381 0.00087 0.01879 -0.00915 0.01703 51 1PZ 0.00226 0.00274 0.00295 -0.00589 0.00390 52 17 H 1S 0.00396 0.00476 -0.00605 -0.00383 -0.00541 53 18 H 1S 0.03150 -0.00643 0.01175 0.00754 0.00668 54 19 O 1S 0.00133 -0.00065 0.00327 -0.00099 0.00243 55 1PX 0.00447 -0.00104 0.01308 -0.00823 0.01296 56 1PY 0.00081 0.00119 -0.00678 -0.00064 -0.00492 57 1PZ 0.00481 -0.00207 -0.01951 0.00770 -0.01682 31 32 33 34 35 31 10 C 1S 1.12353 32 1PX 0.04594 1.03062 33 1PY 0.02576 -0.00311 1.12542 34 1PZ -0.03980 -0.01091 0.05369 1.05053 35 11 H 1S 0.55487 0.23923 0.76841 0.08009 0.84003 36 12 H 1S 0.55705 0.35044 -0.44136 -0.57979 0.00384 37 13 H 1S 0.00063 -0.00377 0.00715 0.00941 0.03989 38 14 H 1S 0.00726 0.00230 0.00572 0.00156 -0.00180 39 15 S 1S 0.00315 0.01837 -0.01087 0.02199 -0.00123 40 1PX 0.00343 -0.00729 -0.00224 0.00018 -0.00217 41 1PY 0.00120 0.00378 -0.00426 0.00611 -0.00201 42 1PZ 0.00312 -0.00087 -0.00544 0.00545 -0.00432 43 1D 0 -0.00023 0.00076 -0.00016 0.00067 0.00012 44 1D+1 0.00050 -0.00122 0.00012 -0.00064 -0.00006 45 1D-1 -0.00142 -0.00736 0.00479 -0.00903 0.00128 46 1D+2 0.00161 0.01108 -0.00648 0.01273 -0.00139 47 1D-2 0.00019 0.00725 -0.00307 0.00652 -0.00007 48 16 O 1S 0.00267 0.00701 -0.00626 0.01144 -0.00149 49 1PX 0.00837 0.05301 -0.02963 0.06249 -0.00338 50 1PY 0.00004 0.01592 -0.00682 0.01653 0.00024 51 1PZ 0.00468 0.01413 -0.00935 0.01912 -0.00204 52 17 H 1S -0.00533 0.01088 0.00381 0.00053 0.01081 53 18 H 1S 0.00473 -0.00900 -0.00046 -0.00125 0.00067 54 19 O 1S -0.00041 -0.00393 0.00216 -0.00427 0.00043 55 1PX -0.00168 0.00445 0.00070 0.00091 0.00195 56 1PY 0.00073 0.01422 -0.00641 0.01392 -0.00042 57 1PZ -0.00186 -0.00128 0.00370 -0.00492 0.00232 36 37 38 39 40 36 12 H 1S 0.84273 37 13 H 1S -0.00152 0.84069 38 14 H 1S 0.00609 0.00573 0.83957 39 15 S 1S 0.00073 -0.00148 0.00111 1.88816 40 1PX 0.00159 0.00464 0.00117 -0.13379 0.79437 41 1PY 0.00106 0.00222 0.00103 -0.13768 0.03553 42 1PZ 0.00067 -0.00047 0.00100 0.17199 -0.03435 43 1D 0 -0.00010 0.00032 -0.00006 0.07785 -0.03297 44 1D+1 -0.00003 0.00112 -0.00002 0.03503 -0.06699 45 1D-1 -0.00041 0.00128 -0.00039 -0.06371 0.03663 46 1D+2 0.00082 -0.00017 0.00020 0.07893 -0.01060 47 1D-2 0.00033 -0.00027 0.00023 0.14622 -0.03391 48 16 O 1S 0.00039 -0.00093 0.00004 0.04827 0.21807 49 1PX 0.00191 -0.00493 0.00038 -0.08998 0.12700 50 1PY 0.00005 -0.00107 -0.00042 0.16636 0.46616 51 1PZ -0.00004 -0.00276 -0.00016 0.03921 0.46425 52 17 H 1S -0.00394 0.00095 -0.00066 0.00532 0.00001 53 18 H 1S -0.00059 0.01104 -0.00389 0.00736 0.00646 54 19 O 1S -0.00020 0.00037 0.00015 0.06405 -0.08954 55 1PX -0.00120 -0.00157 0.00086 0.11642 0.54336 56 1PY 0.00027 -0.00123 0.00105 -0.14880 0.25856 57 1PZ -0.00044 0.00018 0.00066 -0.04025 0.01060 41 42 43 44 45 41 1PY 0.79895 42 1PZ -0.03762 0.86787 43 1D 0 -0.06756 0.00515 0.06729 44 1D+1 0.00032 0.05664 0.00860 0.03961 45 1D-1 -0.03491 -0.02244 -0.01800 -0.04936 0.09311 46 1D+2 -0.09369 0.05101 0.05567 -0.00013 -0.03352 47 1D-2 -0.04845 0.09111 0.08875 0.04090 -0.05746 48 16 O 1S -0.17758 -0.19181 -0.02488 -0.05359 0.06677 49 1PX 0.36987 0.47190 0.00643 0.06544 -0.21817 50 1PY 0.17318 -0.41799 0.07876 -0.17116 0.08874 51 1PZ -0.29262 0.13409 -0.23374 -0.03598 0.03402 52 17 H 1S -0.00463 0.00423 -0.00196 0.00027 -0.00219 53 18 H 1S -0.00015 0.01290 0.00039 0.00053 -0.00132 54 19 O 1S 0.34875 -0.05093 -0.06294 -0.00661 0.00714 55 1PX 0.37720 -0.02953 -0.01378 0.03496 -0.02360 56 1PY -0.59238 0.22539 0.19150 0.00138 -0.00388 57 1PZ 0.11623 0.52840 -0.05171 -0.14849 0.31135 46 47 48 49 50 46 1D+2 0.10967 47 1D-2 0.05095 0.17800 48 16 O 1S -0.02535 -0.09182 1.88557 49 1PX 0.20307 0.09245 0.11520 1.51829 50 1PY 0.19775 -0.07097 -0.14702 0.11021 1.55742 51 1PZ -0.08517 -0.31536 -0.13433 -0.00149 -0.10066 52 17 H 1S 0.00054 0.00023 0.00447 0.01341 -0.00419 53 18 H 1S 0.00189 0.00129 0.00320 0.00494 -0.00195 54 19 O 1S -0.08113 -0.07993 0.04723 -0.04914 -0.04037 55 1PX -0.22007 0.20158 -0.04506 -0.14090 -0.25901 56 1PY 0.17676 0.30454 -0.06502 -0.01182 0.08823 57 1PZ -0.07207 -0.10313 0.08024 -0.19189 0.14994 51 52 53 54 55 51 1PZ 1.64411 52 17 H 1S 0.00980 0.83674 53 18 H 1S 0.00397 -0.01234 0.86193 54 19 O 1S 0.09075 0.00055 -0.00024 1.87368 55 1PX -0.09852 0.00173 -0.00355 -0.08499 1.57185 56 1PY -0.16919 0.00045 0.00115 0.24648 0.09530 57 1PZ -0.07271 -0.00117 -0.00521 -0.01591 -0.01702 56 57 56 1PY 1.47623 57 1PZ -0.02703 1.68161 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10850 2 1PX 0.00000 0.95385 3 1PY 0.00000 0.00000 0.98196 4 1PZ 0.00000 0.00000 0.00000 0.98353 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11884 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07888 7 1PY 0.00000 1.01801 8 1PZ 0.00000 0.00000 1.09414 9 3 C 1S 0.00000 0.00000 0.00000 1.12416 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84753 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96197 12 1PZ 0.00000 0.99404 13 4 C 1S 0.00000 0.00000 1.10333 14 1PX 0.00000 0.00000 0.00000 1.11202 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08012 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01443 17 5 C 1S 0.00000 1.09797 18 1PX 0.00000 0.00000 0.97209 19 1PY 0.00000 0.00000 0.00000 0.96538 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96716 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.85478 22 7 H 1S 0.00000 0.83455 23 8 C 1S 0.00000 0.00000 1.08556 24 1PX 0.00000 0.00000 0.00000 0.95398 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95137 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.95251 27 9 C 1S 0.00000 1.12261 28 1PX 0.00000 0.00000 1.09145 29 1PY 0.00000 0.00000 0.00000 1.03435 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.10335 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12353 32 1PX 0.00000 1.03062 33 1PY 0.00000 0.00000 1.12542 34 1PZ 0.00000 0.00000 0.00000 1.05053 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84003 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84273 37 13 H 1S 0.00000 0.84069 38 14 H 1S 0.00000 0.00000 0.83957 39 15 S 1S 0.00000 0.00000 0.00000 1.88816 40 1PX 0.00000 0.00000 0.00000 0.00000 0.79437 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79895 42 1PZ 0.00000 0.86787 43 1D 0 0.00000 0.00000 0.06729 44 1D+1 0.00000 0.00000 0.00000 0.03961 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09311 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10967 47 1D-2 0.00000 0.17800 48 16 O 1S 0.00000 0.00000 1.88557 49 1PX 0.00000 0.00000 0.00000 1.51829 50 1PY 0.00000 0.00000 0.00000 0.00000 1.55742 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64411 52 17 H 1S 0.00000 0.83674 53 18 H 1S 0.00000 0.00000 0.86193 54 19 O 1S 0.00000 0.00000 0.00000 1.87368 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57185 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47623 57 1PZ 0.00000 1.68161 Gross orbital populations: 1 1 1 C 1S 1.10850 2 1PX 0.95385 3 1PY 0.98196 4 1PZ 0.98353 5 2 C 1S 1.11884 6 1PX 1.07888 7 1PY 1.01801 8 1PZ 1.09414 9 3 C 1S 1.12416 10 1PX 0.84753 11 1PY 0.96197 12 1PZ 0.99404 13 4 C 1S 1.10333 14 1PX 1.11202 15 1PY 1.08012 16 1PZ 1.01443 17 5 C 1S 1.09797 18 1PX 0.97209 19 1PY 0.96538 20 1PZ 0.96716 21 6 H 1S 0.85478 22 7 H 1S 0.83455 23 8 C 1S 1.08556 24 1PX 0.95398 25 1PY 0.95137 26 1PZ 0.95251 27 9 C 1S 1.12261 28 1PX 1.09145 29 1PY 1.03435 30 1PZ 1.10335 31 10 C 1S 1.12353 32 1PX 1.03062 33 1PY 1.12542 34 1PZ 1.05053 35 11 H 1S 0.84003 36 12 H 1S 0.84273 37 13 H 1S 0.84069 38 14 H 1S 0.83957 39 15 S 1S 1.88816 40 1PX 0.79437 41 1PY 0.79895 42 1PZ 0.86787 43 1D 0 0.06729 44 1D+1 0.03961 45 1D-1 0.09311 46 1D+2 0.10967 47 1D-2 0.17800 48 16 O 1S 1.88557 49 1PX 1.51829 50 1PY 1.55742 51 1PZ 1.64411 52 17 H 1S 0.83674 53 18 H 1S 0.86193 54 19 O 1S 1.87368 55 1PX 1.57185 56 1PY 1.47623 57 1PZ 1.68161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027845 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.309865 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.927703 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.309906 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.002600 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854777 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834554 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.943422 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.351755 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330105 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840032 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842732 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.840693 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839565 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.837030 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.605388 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836738 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861930 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.603361 Mulliken charges: 1 1 C -0.027845 2 C -0.309865 3 C 0.072297 4 C -0.309906 5 C -0.002600 6 H 0.145223 7 H 0.165446 8 C 0.056578 9 C -0.351755 10 C -0.330105 11 H 0.159968 12 H 0.157268 13 H 0.159307 14 H 0.160435 15 S 1.162970 16 O -0.605388 17 H 0.163262 18 H 0.138070 19 O -0.603361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110225 2 C -0.144419 3 C 0.217520 4 C -0.146644 5 C -0.002600 8 C 0.056578 9 C -0.032013 10 C -0.012869 15 S 1.162970 16 O -0.605388 19 O -0.603361 APT charges: 1 1 C -0.027845 2 C -0.309865 3 C 0.072297 4 C -0.309906 5 C -0.002600 6 H 0.145223 7 H 0.165446 8 C 0.056578 9 C -0.351755 10 C -0.330105 11 H 0.159968 12 H 0.157268 13 H 0.159307 14 H 0.160435 15 S 1.162970 16 O -0.605388 17 H 0.163262 18 H 0.138070 19 O -0.603361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110225 2 C -0.144419 3 C 0.217520 4 C -0.146644 5 C -0.002600 8 C 0.056578 9 C -0.032013 10 C -0.012869 15 S 1.162970 16 O -0.605388 19 O -0.603361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.9041 Z= 1.4646 Tot= 1.8014 N-N= 3.486706091482D+02 E-N=-6.256770523859D+02 KE=-3.454473039653D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172298 -0.922284 2 O -1.108220 -1.005877 3 O -1.078923 -0.964042 4 O -1.014035 -1.023832 5 O -0.990323 -1.005122 6 O -0.900345 -0.911581 7 O -0.844903 -0.861132 8 O -0.770290 -0.775505 9 O -0.743806 -0.631183 10 O -0.717143 -0.718988 11 O -0.632177 -0.629340 12 O -0.606270 -0.580939 13 O -0.598402 -0.610383 14 O -0.583160 -0.486173 15 O -0.544567 -0.395654 16 O -0.538864 -0.442701 17 O -0.525889 -0.515397 18 O -0.521658 -0.454684 19 O -0.509456 -0.530380 20 O -0.489813 -0.485202 21 O -0.473482 -0.391894 22 O -0.452791 -0.437685 23 O -0.441792 -0.379565 24 O -0.433583 -0.350434 25 O -0.426799 -0.388453 26 O -0.401690 -0.394171 27 O -0.372496 -0.362166 28 O -0.347538 -0.273129 29 O -0.310749 -0.344469 30 V -0.030357 -0.286198 31 V -0.013577 -0.170972 32 V 0.022350 -0.109122 33 V 0.029844 -0.272654 34 V 0.043916 -0.252170 35 V 0.086887 -0.226383 36 V 0.105461 -0.047360 37 V 0.136615 -0.221282 38 V 0.138925 -0.223621 39 V 0.152809 -0.240643 40 V 0.166221 -0.187112 41 V 0.178403 -0.210795 42 V 0.190955 -0.242674 43 V 0.197135 -0.216113 44 V 0.208158 -0.197856 45 V 0.212519 -0.245245 46 V 0.213575 -0.219483 47 V 0.215998 -0.230510 48 V 0.220051 -0.233080 49 V 0.224063 -0.241593 50 V 0.227315 -0.237671 51 V 0.228104 -0.240477 52 V 0.238255 -0.250364 53 V 0.285790 -0.064428 54 V 0.295249 -0.127069 55 V 0.300049 -0.103642 56 V 0.308007 -0.108208 57 V 0.336495 -0.047214 Total kinetic energy from orbitals=-3.454473039653D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.340 -17.548 121.823 -22.962 5.094 71.426 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 -0.000006913 0.000030535 0.000008792 2 6 0.003097012 0.000011097 0.004267094 3 6 0.008531791 -0.002602215 0.003407529 4 6 0.000019037 0.000007790 -0.000039533 5 6 -0.000003154 -0.000014821 0.000003772 6 1 -0.000000639 0.000005817 0.000006597 7 1 -0.000000176 -0.000000503 0.000000226 8 6 -0.000004123 0.000000148 -0.000000196 9 6 -0.000005977 0.000002977 -0.000003098 10 6 0.000004749 -0.000005363 0.000009569 11 1 -0.000002855 0.000000096 -0.000002865 12 1 -0.000003526 0.000001486 -0.000002492 13 1 0.000001697 0.000001769 -0.000000627 14 1 0.000003587 -0.000000610 0.000002507 15 16 -0.003096094 -0.000045853 -0.004270825 16 8 -0.008536225 0.002595726 -0.003382311 17 1 -0.000001110 0.000007659 0.000003929 18 1 0.000002950 -0.000002385 -0.000004054 19 8 -0.000000031 0.000006648 -0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.008536225 RMS 0.002042747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014345924 RMS 0.002594209 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02712 0.00181 0.00763 0.01052 0.01184 Eigenvalues --- 0.01684 0.01825 0.01933 0.01985 0.02084 Eigenvalues --- 0.02367 0.02873 0.03638 0.04101 0.04442 Eigenvalues --- 0.04555 0.06638 0.07825 0.08049 0.08538 Eigenvalues --- 0.08595 0.10174 0.10458 0.10681 0.10803 Eigenvalues --- 0.10926 0.13748 0.14547 0.14869 0.15697 Eigenvalues --- 0.17943 0.19200 0.26017 0.26380 0.26847 Eigenvalues --- 0.26902 0.27270 0.27932 0.27995 0.28055 Eigenvalues --- 0.30310 0.36903 0.37417 0.39235 0.45764 Eigenvalues --- 0.50318 0.57413 0.60963 0.72677 0.75619 Eigenvalues --- 0.77255 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 D4 1 0.76783 -0.21632 0.21153 -0.19730 0.18300 D19 D10 D14 R18 D20 1 0.17658 -0.17629 -0.16217 -0.14419 0.14319 RFO step: Lambda0=4.594388701D-03 Lambda=-1.49168529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04783834 RMS(Int)= 0.00388932 Iteration 2 RMS(Cart)= 0.00526680 RMS(Int)= 0.00066906 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00066903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59432 -0.00013 0.00000 0.02894 0.02899 2.62330 R2 2.69587 0.00072 0.00000 -0.03562 -0.03558 2.66029 R3 2.06039 0.00000 0.00000 0.00049 0.00049 2.06088 R4 2.06132 0.00000 0.00000 -0.00115 -0.00115 2.06017 R5 2.79350 0.00038 0.00000 0.00208 0.00205 2.79556 R6 2.60084 0.00081 0.00000 0.03518 0.03517 2.63601 R7 2.80623 0.00051 0.00000 0.00777 0.00776 2.81398 R8 2.06219 -0.00001 0.00000 0.00047 0.00047 2.06267 R9 3.77945 0.01382 0.00000 -0.22953 -0.22953 3.54992 R10 2.05058 -0.00001 0.00000 -0.00172 -0.00172 2.04886 R11 2.80998 0.00098 0.00000 -0.00003 -0.00007 2.80990 R12 2.53359 -0.00001 0.00000 -0.00182 -0.00182 2.53177 R13 2.53585 0.00000 0.00000 -0.00123 -0.00123 2.53462 R14 2.04079 0.00000 0.00000 -0.00085 -0.00085 2.03994 R15 2.04123 0.00000 0.00000 -0.00037 -0.00037 2.04085 R16 2.04288 0.00000 0.00000 0.00118 0.00118 2.04406 R17 2.04186 0.00000 0.00000 0.00022 0.00022 2.04208 R18 2.74232 -0.00053 0.00000 0.04126 0.04126 2.78358 R19 2.68583 0.00001 0.00000 0.01023 0.01023 2.69606 A1 2.09405 0.00024 0.00000 -0.00539 -0.00680 2.08725 A2 2.11183 -0.00001 0.00000 -0.01018 -0.00950 2.10233 A3 2.07029 -0.00011 0.00000 0.01460 0.01529 2.08558 A4 2.11032 0.00044 0.00000 -0.00780 -0.00894 2.10138 A5 2.10630 -0.00068 0.00000 -0.02154 -0.02459 2.08171 A6 2.02871 0.00038 0.00000 0.00119 -0.00013 2.02858 A7 2.10420 -0.00199 0.00000 -0.02493 -0.02788 2.07633 A8 2.11694 0.00060 0.00000 -0.00387 -0.00467 2.11227 A9 1.65253 0.00373 0.00000 0.03046 0.03130 1.68383 A10 2.03992 0.00099 0.00000 0.00833 0.00716 2.04708 A11 1.58949 0.00306 0.00000 0.05926 0.05993 1.64941 A12 1.66525 -0.00512 0.00000 0.00140 0.00105 1.66630 A13 2.06779 0.00134 0.00000 -0.01135 -0.01284 2.05495 A14 2.08499 -0.00029 0.00000 0.01928 0.01994 2.10493 A15 2.11907 -0.00084 0.00000 -0.00993 -0.00922 2.10985 A16 2.01775 0.00079 0.00000 -0.00900 -0.01036 2.00739 A17 2.10455 -0.00037 0.00000 0.00207 0.00275 2.10730 A18 2.16077 -0.00044 0.00000 0.00698 0.00766 2.16842 A19 2.01845 0.00049 0.00000 -0.00917 -0.01056 2.00789 A20 2.11312 -0.00026 0.00000 0.00740 0.00809 2.12122 A21 2.15139 -0.00025 0.00000 0.00187 0.00256 2.15395 A22 2.15821 0.00000 0.00000 0.00069 0.00069 2.15889 A23 2.15285 0.00000 0.00000 -0.00117 -0.00117 2.15169 A24 1.97209 0.00000 0.00000 0.00047 0.00047 1.97257 A25 2.15596 0.00000 0.00000 -0.00246 -0.00246 2.15350 A26 2.15412 0.00000 0.00000 0.00193 0.00193 2.15604 A27 1.97311 0.00000 0.00000 0.00053 0.00053 1.97364 A28 2.31677 -0.00001 0.00000 -0.03893 -0.03893 2.27784 A29 2.09056 0.01435 0.00000 0.01849 0.01849 2.10905 D1 3.03107 0.00046 0.00000 0.00695 0.00666 3.03773 D2 -0.41360 0.00107 0.00000 -0.10271 -0.10230 -0.51590 D3 0.01826 -0.00061 0.00000 0.01460 0.01431 0.03257 D4 2.85678 0.00000 0.00000 -0.09506 -0.09465 2.76213 D5 -0.01610 -0.00070 0.00000 -0.01399 -0.01394 -0.03004 D6 -2.99879 -0.00203 0.00000 0.00089 0.00112 -2.99768 D7 2.99975 0.00035 0.00000 -0.02325 -0.02332 2.97643 D8 0.01706 -0.00098 0.00000 -0.00836 -0.00826 0.00880 D9 0.39006 -0.00120 0.00000 0.11257 0.11217 0.50223 D10 -2.72940 -0.00026 0.00000 0.10710 0.10685 -2.62255 D11 -3.04103 -0.00060 0.00000 0.00655 0.00640 -3.03464 D12 0.12269 0.00034 0.00000 0.00108 0.00107 0.12377 D13 0.45332 0.00014 0.00000 0.11456 0.11401 0.56733 D14 -2.85041 0.00155 0.00000 0.10213 0.10167 -2.74874 D15 -2.91969 -0.00182 0.00000 0.01011 0.01040 -2.90929 D16 0.05976 -0.00040 0.00000 -0.00231 -0.00193 0.05783 D17 -1.18768 -0.00543 0.00000 0.03022 0.03043 -1.15724 D18 1.79178 -0.00401 0.00000 0.01780 0.01810 1.80988 D19 -0.44754 -0.00019 0.00000 -0.09674 -0.09606 -0.54360 D20 2.67809 -0.00117 0.00000 -0.09312 -0.09259 2.58551 D21 2.91560 0.00170 0.00000 0.00457 0.00501 2.92061 D22 -0.24195 0.00072 0.00000 0.00820 0.00848 -0.23347 D23 1.22932 0.00582 0.00000 -0.02801 -0.02833 1.20099 D24 -1.92823 0.00484 0.00000 -0.02438 -0.02486 -1.95309 D25 1.09677 -0.00022 0.00000 0.04107 0.04135 1.13812 D26 -1.01130 0.00119 0.00000 0.05768 0.05752 -0.95378 D27 -3.05557 0.00019 0.00000 0.04232 0.04221 -3.01336 D28 0.02894 0.00103 0.00000 -0.01439 -0.01436 0.01458 D29 -3.13533 0.00006 0.00000 -0.00872 -0.00885 3.13901 D30 -3.09612 0.00204 0.00000 -0.01809 -0.01792 -3.11403 D31 0.02280 0.00108 0.00000 -0.01242 -0.01241 0.01040 D32 -3.11879 0.00052 0.00000 -0.00222 -0.00215 -3.12094 D33 0.02470 0.00053 0.00000 -0.00304 -0.00296 0.02173 D34 0.00548 -0.00053 0.00000 0.00156 0.00149 0.00697 D35 -3.13422 -0.00052 0.00000 0.00074 0.00067 -3.13355 D36 3.12494 -0.00050 0.00000 0.00632 0.00625 3.13118 D37 -0.02559 -0.00050 0.00000 0.00515 0.00507 -0.02052 D38 0.00721 0.00050 0.00000 0.00056 0.00063 0.00784 D39 3.13986 0.00051 0.00000 -0.00062 -0.00054 3.13932 D40 1.90932 0.00000 0.00000 -0.09304 -0.09304 1.81628 Item Value Threshold Converged? Maximum Force 0.014346 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.152707 0.001800 NO RMS Displacement 0.049527 0.001200 NO Predicted change in Energy= 1.863567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120998 -1.309012 1.574801 2 6 0 -0.276450 0.064603 1.447939 3 6 0 0.960400 -1.326479 -0.566681 4 6 0 0.528742 -2.032054 0.556542 5 6 0 1.405969 0.085084 -0.404302 6 1 0 1.271382 -1.848245 -1.473575 7 1 0 -0.860650 0.623561 2.179237 8 6 0 0.725263 0.838273 0.682126 9 6 0 0.998033 2.118053 0.976644 10 6 0 2.363434 0.595660 -1.190128 11 1 0 2.732379 1.608234 -1.097501 12 1 0 2.845652 0.039796 -1.981474 13 1 0 1.727921 2.711893 0.447572 14 1 0 0.500861 2.663735 1.764930 15 16 0 -1.625921 0.025131 -0.426098 16 8 0 -0.748328 -0.869926 -1.199692 17 1 0 0.542992 -3.116055 0.572255 18 1 0 -0.606354 -1.847313 2.389668 19 8 0 -1.956231 1.398679 -0.625378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388192 0.000000 3 C 2.399098 2.742918 0.000000 4 C 1.407765 2.416380 1.394917 0.000000 5 C 2.862163 2.502349 1.489096 2.484959 0.000000 6 H 3.394420 3.819688 1.091515 2.169487 2.213418 7 H 2.155752 1.090193 3.828700 3.408202 3.478821 8 C 2.474643 1.479346 2.510171 2.879786 1.486937 9 C 3.654421 2.462333 3.774662 4.197631 2.491263 10 C 4.176722 3.769669 2.460042 3.649908 1.339757 11 H 4.877835 4.232625 3.469037 4.565476 2.135386 12 H 4.823628 4.637781 2.724431 4.012749 2.135933 13 H 4.566926 3.467907 4.233939 4.894378 2.780192 14 H 4.025615 2.731334 4.644286 4.848857 3.489159 15 S 2.836957 2.309685 2.921587 3.136903 3.032561 16 O 2.878219 2.847097 1.878535 2.462885 2.487103 17 H 2.170573 3.399249 2.161940 1.084209 3.456253 18 H 1.090572 2.156644 3.386146 2.164006 3.948401 19 O 3.942139 2.983298 3.992076 4.397949 3.616462 6 7 8 9 10 6 H 0.000000 7 H 4.898818 0.000000 8 C 3.487502 2.191475 0.000000 9 C 4.670098 2.671037 1.341261 0.000000 10 C 2.691763 4.663487 2.499560 2.979413 0.000000 11 H 3.771364 4.961496 2.790775 2.751354 1.081668 12 H 2.510176 5.602586 3.496910 4.059965 1.080624 13 H 4.969315 3.749732 2.137940 1.079490 2.750342 14 H 5.607101 2.487503 2.134276 1.079974 4.059370 15 S 3.605705 2.780563 2.723495 3.637738 4.101730 16 O 2.260828 3.695982 2.937797 4.088304 3.439636 17 H 2.514620 4.305500 3.960051 5.269391 4.494088 18 H 4.295409 2.492824 3.449823 4.504978 5.253827 19 O 4.656118 3.109175 3.035462 3.436808 4.429818 11 12 13 14 15 11 H 0.000000 12 H 1.803950 0.000000 13 H 2.148081 3.780171 0.000000 14 H 3.779850 5.139907 1.800952 0.000000 15 S 4.685271 4.734382 4.385230 4.035596 0.000000 16 O 4.273995 3.788861 4.655611 4.778725 1.473005 17 H 5.468126 4.667244 5.948494 5.901714 3.945623 18 H 5.937027 5.880851 5.477859 4.686767 3.531870 19 O 4.716977 5.171426 4.055703 3.653935 1.426692 16 17 18 19 16 O 0.000000 17 H 3.138853 0.000000 18 H 3.722760 2.496736 0.000000 19 O 2.633522 5.297477 4.631321 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222646 -1.277271 1.588401 2 6 0 -0.276658 0.102711 1.447655 3 6 0 0.863200 -1.394968 -0.547659 4 6 0 0.376545 -2.055935 0.580207 5 6 0 1.410204 -0.018231 -0.396693 6 1 0 1.138823 -1.947029 -1.448030 7 1 0 -0.821335 0.710106 2.170787 8 6 0 0.782061 0.793437 0.679230 9 6 0 1.146554 2.052695 0.962771 10 6 0 2.405622 0.413156 -1.182820 11 1 0 2.847294 1.396905 -1.098144 12 1 0 2.849061 -0.184289 -1.966510 13 1 0 1.920065 2.586303 0.431506 14 1 0 0.687469 2.641050 1.743427 15 16 0 -1.617833 0.143485 -0.432300 16 8 0 -0.804974 -0.820967 -1.193114 17 1 0 0.311375 -3.137867 0.606368 18 1 0 -0.749371 -1.770546 2.406074 19 8 0 -1.845946 1.535471 -0.646289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970862 1.1081742 0.9408058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9954713014 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999298 0.007214 0.002863 0.036661 Ang= 4.30 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) = 0.940916417449E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880138 -0.004982113 -0.001353591 2 6 -0.002242628 0.003785337 -0.001874257 3 6 -0.001785156 0.002941488 -0.004020060 4 6 -0.003067810 -0.001505185 0.004714566 5 6 0.000874386 0.000739008 -0.000405740 6 1 0.000561641 -0.000328356 -0.000165073 7 1 0.000078699 0.000079683 0.000326152 8 6 0.000709251 0.000465620 0.000110587 9 6 0.000003698 -0.000128648 -0.000115747 10 6 -0.000130556 -0.000024616 0.000162994 11 1 -0.000034266 0.000014955 -0.000025309 12 1 0.000002747 -0.000001634 0.000012646 13 1 -0.000053278 0.000021526 -0.000045810 14 1 0.000012740 -0.000015862 0.000004768 15 16 -0.001208742 0.001802388 0.004549626 16 8 0.004853504 -0.003468051 -0.002305978 17 1 0.000309389 -0.000044372 0.000284242 18 1 0.000347104 0.000007470 0.000137344 19 8 -0.000110861 0.000641361 0.000008640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004982113 RMS 0.001787453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007108809 RMS 0.001361441 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05230 0.00187 0.00854 0.01073 0.01260 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02366 0.02871 0.03643 0.04216 0.04442 Eigenvalues --- 0.04582 0.06631 0.07820 0.08078 0.08537 Eigenvalues --- 0.08595 0.10157 0.10431 0.10680 0.10799 Eigenvalues --- 0.10904 0.13718 0.14545 0.14868 0.15682 Eigenvalues --- 0.17939 0.19173 0.26016 0.26380 0.26847 Eigenvalues --- 0.26902 0.27267 0.27932 0.27990 0.28054 Eigenvalues --- 0.30204 0.36867 0.37386 0.39231 0.45756 Eigenvalues --- 0.50318 0.57356 0.60905 0.72679 0.75619 Eigenvalues --- 0.77254 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 D4 1 0.76117 -0.20987 0.20235 -0.18094 0.18092 R18 D10 D19 D14 R2 1 -0.17753 -0.16907 0.15781 -0.15647 0.14056 RFO step: Lambda0=8.018995184D-04 Lambda=-4.76304905D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01722688 RMS(Int)= 0.00025907 Iteration 2 RMS(Cart)= 0.00035705 RMS(Int)= 0.00006499 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62330 0.00426 0.00000 -0.00320 -0.00318 2.62012 R2 2.66029 -0.00218 0.00000 0.00588 0.00588 2.66617 R3 2.06088 -0.00006 0.00000 -0.00033 -0.00033 2.06055 R4 2.06017 0.00022 0.00000 0.00050 0.00050 2.06067 R5 2.79556 0.00071 0.00000 0.00005 0.00006 2.79562 R6 2.63601 0.00423 0.00000 -0.00544 -0.00545 2.63056 R7 2.81398 0.00070 0.00000 -0.00284 -0.00285 2.81114 R8 2.06267 0.00045 0.00000 0.00057 0.00057 2.06323 R9 3.54992 -0.00422 0.00000 0.09065 0.09065 3.64057 R10 2.04886 0.00005 0.00000 0.00044 0.00044 2.04930 R11 2.80990 -0.00013 0.00000 0.00017 0.00016 2.81007 R12 2.53177 -0.00021 0.00000 0.00043 0.00043 2.53220 R13 2.53462 -0.00016 0.00000 0.00023 0.00023 2.53485 R14 2.03994 0.00000 0.00000 0.00026 0.00026 2.04020 R15 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R16 2.04406 0.00000 0.00000 -0.00027 -0.00027 2.04378 R17 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R18 2.78358 0.00467 0.00000 -0.00490 -0.00490 2.77868 R19 2.69606 0.00064 0.00000 -0.00109 -0.00109 2.69496 A1 2.08725 0.00001 0.00000 0.00272 0.00257 2.08982 A2 2.10233 0.00004 0.00000 0.00101 0.00107 2.10340 A3 2.08558 -0.00005 0.00000 -0.00266 -0.00260 2.08298 A4 2.10138 -0.00019 0.00000 0.00141 0.00137 2.10275 A5 2.08171 0.00018 0.00000 0.00722 0.00698 2.08869 A6 2.02858 -0.00012 0.00000 0.00057 0.00053 2.02911 A7 2.07633 0.00088 0.00000 0.01140 0.01109 2.08742 A8 2.11227 -0.00009 0.00000 -0.00073 -0.00078 2.11149 A9 1.68383 -0.00195 0.00000 -0.01072 -0.01061 1.67321 A10 2.04708 -0.00063 0.00000 -0.00188 -0.00194 2.04514 A11 1.64941 -0.00064 0.00000 -0.01949 -0.01940 1.63001 A12 1.66630 0.00211 0.00000 0.00315 0.00311 1.66941 A13 2.05495 -0.00089 0.00000 0.00444 0.00423 2.05919 A14 2.10493 0.00020 0.00000 -0.00404 -0.00400 2.10093 A15 2.10985 0.00065 0.00000 0.00200 0.00205 2.11190 A16 2.00739 -0.00025 0.00000 0.00316 0.00298 2.01038 A17 2.10730 0.00021 0.00000 -0.00065 -0.00057 2.10673 A18 2.16842 0.00004 0.00000 -0.00252 -0.00243 2.16599 A19 2.00789 0.00001 0.00000 0.00435 0.00421 2.01210 A20 2.12122 0.00011 0.00000 -0.00295 -0.00288 2.11834 A21 2.15395 -0.00011 0.00000 -0.00141 -0.00133 2.15261 A22 2.15889 0.00001 0.00000 -0.00013 -0.00013 2.15877 A23 2.15169 -0.00001 0.00000 0.00030 0.00030 2.15198 A24 1.97257 0.00000 0.00000 -0.00017 -0.00017 1.97240 A25 2.15350 0.00000 0.00000 0.00061 0.00061 2.15411 A26 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A27 1.97364 0.00000 0.00000 -0.00008 -0.00008 1.97356 A28 2.27784 0.00015 0.00000 0.00435 0.00435 2.28218 A29 2.10905 -0.00711 0.00000 -0.01597 -0.01597 2.09308 D1 3.03773 0.00010 0.00000 0.00317 0.00317 3.04090 D2 -0.51590 -0.00028 0.00000 0.02857 0.02860 -0.48730 D3 0.03257 0.00014 0.00000 -0.00570 -0.00572 0.02685 D4 2.76213 -0.00024 0.00000 0.01970 0.01971 2.78184 D5 -0.03004 0.00023 0.00000 0.00770 0.00768 -0.02236 D6 -2.99768 0.00037 0.00000 -0.00785 -0.00783 -3.00551 D7 2.97643 0.00021 0.00000 0.01677 0.01675 2.99318 D8 0.00880 0.00035 0.00000 0.00122 0.00123 0.01003 D9 0.50223 0.00051 0.00000 -0.03030 -0.03032 0.47191 D10 -2.62255 0.00007 0.00000 -0.03010 -0.03012 -2.65267 D11 -3.03464 0.00012 0.00000 -0.00582 -0.00583 -3.04046 D12 0.12377 -0.00031 0.00000 -0.00563 -0.00562 0.11814 D13 0.56733 -0.00007 0.00000 -0.03922 -0.03930 0.52803 D14 -2.74874 -0.00025 0.00000 -0.02426 -0.02431 -2.77305 D15 -2.90929 0.00037 0.00000 -0.00949 -0.00950 -2.91879 D16 0.05783 0.00018 0.00000 0.00547 0.00548 0.06331 D17 -1.15724 0.00162 0.00000 -0.01269 -0.01267 -1.16991 D18 1.80988 0.00144 0.00000 0.00227 0.00232 1.81219 D19 -0.54360 0.00009 0.00000 0.03498 0.03506 -0.50854 D20 2.58551 0.00043 0.00000 0.03376 0.03384 2.61935 D21 2.92061 -0.00042 0.00000 0.00626 0.00628 2.92689 D22 -0.23347 -0.00008 0.00000 0.00504 0.00506 -0.22841 D23 1.20099 -0.00238 0.00000 0.01337 0.01332 1.21431 D24 -1.95309 -0.00204 0.00000 0.01216 0.01210 -1.94099 D25 1.13812 -0.00049 0.00000 -0.02463 -0.02460 1.11352 D26 -0.95378 -0.00096 0.00000 -0.03113 -0.03116 -0.98493 D27 -3.01336 -0.00052 0.00000 -0.02674 -0.02675 -3.04010 D28 0.01458 -0.00052 0.00000 -0.00112 -0.00111 0.01346 D29 3.13901 -0.00007 0.00000 -0.00134 -0.00134 3.13767 D30 -3.11403 -0.00088 0.00000 0.00012 0.00014 -3.11390 D31 0.01040 -0.00042 0.00000 -0.00009 -0.00009 0.01031 D32 -3.12094 -0.00022 0.00000 -0.00034 -0.00033 -3.12127 D33 0.02173 -0.00019 0.00000 0.00096 0.00097 0.02270 D34 0.00697 0.00015 0.00000 -0.00162 -0.00163 0.00534 D35 -3.13355 0.00017 0.00000 -0.00032 -0.00033 -3.13387 D36 3.13118 0.00030 0.00000 0.00007 0.00007 3.13125 D37 -0.02052 0.00025 0.00000 -0.00032 -0.00033 -0.02084 D38 0.00784 -0.00018 0.00000 0.00023 0.00024 0.00807 D39 3.13932 -0.00022 0.00000 -0.00016 -0.00016 3.13916 D40 1.81628 -0.00019 0.00000 0.03179 0.03179 1.84807 Item Value Threshold Converged? Maximum Force 0.007109 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.061647 0.001800 NO RMS Displacement 0.017223 0.001200 NO Predicted change in Energy= 1.673638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129676 -1.310663 1.572760 2 6 0 -0.263657 0.064712 1.459628 3 6 0 0.983709 -1.333627 -0.555900 4 6 0 0.520241 -2.036774 0.552493 5 6 0 1.415154 0.081523 -0.400564 6 1 0 1.304004 -1.856325 -1.459370 7 1 0 -0.844142 0.626024 2.192475 8 6 0 0.731746 0.836114 0.683309 9 6 0 0.997460 2.119587 0.968627 10 6 0 2.366966 0.597303 -1.190238 11 1 0 2.726612 1.613605 -1.103768 12 1 0 2.852513 0.041927 -1.979871 13 1 0 1.722155 2.714420 0.433292 14 1 0 0.499178 2.667740 1.754594 15 16 0 -1.631868 0.023597 -0.427216 16 8 0 -0.757147 -0.849392 -1.224005 17 1 0 0.521076 -3.121126 0.566458 18 1 0 -0.623525 -1.850431 2.381296 19 8 0 -1.982703 1.395403 -0.597112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386508 0.000000 3 C 2.402362 2.752022 0.000000 4 C 1.410877 2.419428 1.392032 0.000000 5 C 2.866825 2.505795 1.487589 2.489250 0.000000 6 H 3.398087 3.829947 1.091815 2.166665 2.211035 7 H 2.155288 1.090458 3.838598 3.411975 3.482061 8 C 2.478270 1.479378 2.511354 2.883632 1.487023 9 C 3.660877 2.460490 3.774792 4.204312 2.490554 10 C 4.184221 3.771687 2.458510 3.658669 1.339984 11 H 4.886054 4.232232 3.467571 4.575647 2.135813 12 H 4.831577 4.641249 2.722549 4.021611 2.135832 13 H 4.574818 3.466666 4.232078 4.902311 2.778798 14 H 4.031899 2.728494 4.645867 4.855712 3.488874 15 S 2.834914 2.331067 2.949552 3.136325 3.047689 16 O 2.903168 2.877673 1.926507 2.489486 2.502709 17 H 2.171151 3.400459 2.160757 1.084442 3.462870 18 H 1.090398 2.155632 3.387833 2.165052 3.953152 19 O 3.932537 2.992664 4.030993 4.400700 3.648335 6 7 8 9 10 6 H 0.000000 7 H 4.910454 0.000000 8 C 3.488235 2.192063 0.000000 9 C 4.668727 2.668338 1.341384 0.000000 10 C 2.687491 4.664202 2.498230 2.975498 0.000000 11 H 3.767052 4.958913 2.788841 2.746053 1.081524 12 H 2.504428 5.604899 3.495843 4.056049 1.080611 13 H 4.964749 3.747266 2.138096 1.079626 2.744780 14 H 5.607537 2.482912 2.134617 1.080047 4.055536 15 S 3.635766 2.801109 2.734981 3.640730 4.111205 16 O 2.306004 3.722466 2.948827 4.086700 3.442985 17 H 2.513300 4.306841 3.964566 5.277665 4.507771 18 H 4.297223 2.493423 3.455061 4.514894 5.262157 19 O 4.703155 3.109672 3.052952 3.443451 4.461881 11 12 13 14 15 11 H 0.000000 12 H 1.803768 0.000000 13 H 2.140860 3.774028 0.000000 14 H 3.773976 5.136079 1.801025 0.000000 15 S 4.688518 4.745602 4.385257 4.036476 0.000000 16 O 4.268184 3.794131 4.646970 4.777093 1.470414 17 H 5.483769 4.682339 5.959356 5.909578 3.938507 18 H 5.947154 5.889282 5.489518 4.697562 3.523703 19 O 4.741515 5.207997 4.065405 3.648163 1.426114 16 17 18 19 16 O 0.000000 17 H 3.162339 0.000000 18 H 3.744080 2.493675 0.000000 19 O 2.633265 5.293566 4.610176 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216323 -1.276660 1.588951 2 6 0 -0.267276 0.102668 1.457561 3 6 0 0.907883 -1.393519 -0.530919 4 6 0 0.395920 -2.053370 0.582743 5 6 0 1.421920 -0.004679 -0.390167 6 1 0 1.202452 -1.946048 -1.425347 7 1 0 -0.818123 0.707019 2.178965 8 6 0 0.777520 0.803279 0.679034 9 6 0 1.117404 2.072244 0.950176 10 6 0 2.408046 0.443209 -1.179161 11 1 0 2.827084 1.437326 -1.102793 12 1 0 2.864860 -0.150301 -1.958127 13 1 0 1.879841 2.615865 0.412813 14 1 0 0.647471 2.659255 1.725470 15 16 0 -1.622887 0.118619 -0.438735 16 8 0 -0.796497 -0.815182 -1.217973 17 1 0 0.331985 -3.135574 0.610333 18 1 0 -0.746869 -1.775519 2.400511 19 8 0 -1.890137 1.506562 -0.628450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961592 1.0989267 0.9348651 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4431709810 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000432 0.000589 -0.006965 Ang= 0.80 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) = 0.952916400257E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112238 0.000583759 0.000274769 2 6 0.000466008 -0.000522365 0.000444301 3 6 0.000915737 -0.000482279 0.000740098 4 6 0.000338815 0.000237682 -0.000752855 5 6 -0.000341273 -0.000159294 0.000069011 6 1 -0.000212302 0.000083476 0.000017579 7 1 -0.000033701 0.000004988 -0.000050308 8 6 -0.000132466 -0.000071072 -0.000103023 9 6 -0.000027136 0.000034763 -0.000012178 10 6 0.000003400 0.000011603 -0.000065051 11 1 0.000008464 0.000000276 0.000006175 12 1 0.000000003 0.000000510 -0.000007279 13 1 0.000006714 -0.000001592 0.000008041 14 1 -0.000005376 0.000004384 -0.000002959 15 16 0.000196576 -0.000007486 -0.000624523 16 8 -0.000775162 0.000375563 0.000264824 17 1 -0.000107723 -0.000003321 -0.000077342 18 1 -0.000080899 -0.000032798 -0.000040608 19 8 -0.000107439 -0.000056798 -0.000088671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915737 RMS 0.000296359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505505 RMS 0.000252121 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06504 0.00183 0.00947 0.01079 0.01310 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02121 Eigenvalues --- 0.02401 0.02885 0.03677 0.04206 0.04441 Eigenvalues --- 0.04581 0.06659 0.07836 0.08095 0.08538 Eigenvalues --- 0.08595 0.10175 0.10444 0.10682 0.10802 Eigenvalues --- 0.10913 0.13734 0.14578 0.14869 0.15696 Eigenvalues --- 0.17942 0.19262 0.26018 0.26386 0.26847 Eigenvalues --- 0.26902 0.27272 0.27932 0.27996 0.28058 Eigenvalues --- 0.30609 0.36895 0.37401 0.39239 0.45761 Eigenvalues --- 0.50320 0.57386 0.60946 0.72661 0.75619 Eigenvalues --- 0.77252 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.75575 -0.20699 0.19825 -0.18653 -0.18237 D4 D10 D19 D14 R2 1 0.17595 -0.16879 0.16254 -0.15560 0.14391 RFO step: Lambda0=2.738742147D-05 Lambda=-1.56047302D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412212 RMS(Int)= 0.00001517 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62012 -0.00054 0.00000 0.00137 0.00137 2.62149 R2 2.66617 0.00030 0.00000 -0.00165 -0.00165 2.66452 R3 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R4 2.06067 -0.00001 0.00000 -0.00004 -0.00004 2.06062 R5 2.79562 -0.00004 0.00000 0.00008 0.00008 2.79570 R6 2.63056 -0.00057 0.00000 0.00160 0.00160 2.63216 R7 2.81114 -0.00023 0.00000 0.00023 0.00023 2.81137 R8 2.06323 -0.00012 0.00000 -0.00015 -0.00015 2.06308 R9 3.64057 0.00085 0.00000 -0.01683 -0.01683 3.62374 R10 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R11 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R12 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R13 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R14 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R15 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R16 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R17 2.04206 0.00001 0.00000 0.00003 0.00003 2.04208 R18 2.77868 -0.00048 0.00000 0.00202 0.00202 2.78070 R19 2.69496 -0.00002 0.00000 0.00035 0.00035 2.69532 A1 2.08982 -0.00010 0.00000 -0.00051 -0.00051 2.08931 A2 2.10340 0.00006 0.00000 -0.00028 -0.00028 2.10312 A3 2.08298 0.00004 0.00000 0.00060 0.00060 2.08358 A4 2.10275 0.00003 0.00000 -0.00062 -0.00062 2.10213 A5 2.08869 0.00002 0.00000 -0.00083 -0.00083 2.08786 A6 2.02911 0.00001 0.00000 -0.00012 -0.00012 2.02899 A7 2.08742 -0.00008 0.00000 -0.00091 -0.00091 2.08650 A8 2.11149 -0.00008 0.00000 -0.00020 -0.00020 2.11129 A9 1.67321 0.00042 0.00000 -0.00009 -0.00008 1.67313 A10 2.04514 0.00017 0.00000 0.00059 0.00059 2.04573 A11 1.63001 -0.00006 0.00000 0.00266 0.00266 1.63267 A12 1.66941 -0.00041 0.00000 -0.00075 -0.00076 1.66865 A13 2.05919 0.00022 0.00000 -0.00050 -0.00051 2.05868 A14 2.10093 -0.00007 0.00000 0.00087 0.00087 2.10181 A15 2.11190 -0.00014 0.00000 -0.00070 -0.00070 2.11120 A16 2.01038 0.00002 0.00000 -0.00037 -0.00037 2.01000 A17 2.10673 -0.00003 0.00000 0.00004 0.00004 2.10678 A18 2.16599 0.00001 0.00000 0.00035 0.00035 2.16633 A19 2.01210 0.00002 0.00000 -0.00066 -0.00066 2.01144 A20 2.11834 -0.00003 0.00000 0.00053 0.00053 2.11887 A21 2.15261 0.00000 0.00000 0.00014 0.00014 2.15275 A22 2.15877 0.00000 0.00000 0.00006 0.00006 2.15882 A23 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A26 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A27 1.97356 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28218 -0.00002 0.00000 -0.00105 -0.00105 2.28113 A29 2.09308 0.00151 0.00000 0.00265 0.00265 2.09573 D1 3.04090 -0.00004 0.00000 0.00008 0.00008 3.04097 D2 -0.48730 0.00012 0.00000 -0.00456 -0.00456 -0.49186 D3 0.02685 -0.00001 0.00000 0.00180 0.00180 0.02865 D4 2.78184 0.00015 0.00000 -0.00284 -0.00284 2.77900 D5 -0.02236 0.00003 0.00000 -0.00005 -0.00005 -0.02241 D6 -3.00551 -0.00001 0.00000 0.00233 0.00233 -3.00318 D7 2.99318 0.00000 0.00000 -0.00181 -0.00181 2.99137 D8 0.01003 -0.00004 0.00000 0.00057 0.00057 0.01060 D9 0.47191 -0.00018 0.00000 0.00501 0.00501 0.47692 D10 -2.65267 -0.00010 0.00000 0.00398 0.00398 -2.64869 D11 -3.04046 -0.00002 0.00000 0.00046 0.00046 -3.04000 D12 0.11814 0.00006 0.00000 -0.00057 -0.00057 0.11758 D13 0.52803 -0.00011 0.00000 0.00391 0.00391 0.53194 D14 -2.77305 -0.00006 0.00000 0.00166 0.00166 -2.77138 D15 -2.91879 -0.00003 0.00000 0.00202 0.00202 -2.91678 D16 0.06331 0.00002 0.00000 -0.00023 -0.00023 0.06308 D17 -1.16991 -0.00027 0.00000 0.00102 0.00102 -1.16889 D18 1.81219 -0.00022 0.00000 -0.00122 -0.00122 1.81097 D19 -0.50854 0.00007 0.00000 -0.00315 -0.00315 -0.51169 D20 2.61935 0.00001 0.00000 -0.00172 -0.00172 2.61762 D21 2.92689 0.00003 0.00000 -0.00120 -0.00120 2.92568 D22 -0.22841 -0.00003 0.00000 0.00022 0.00022 -0.22819 D23 1.21431 0.00051 0.00000 -0.00183 -0.00183 1.21248 D24 -1.94099 0.00045 0.00000 -0.00040 -0.00040 -1.94139 D25 1.11352 0.00029 0.00000 0.00914 0.00914 1.12266 D26 -0.98493 0.00033 0.00000 0.00967 0.00967 -0.97526 D27 -3.04010 0.00021 0.00000 0.00878 0.00878 -3.03132 D28 0.01346 0.00012 0.00000 -0.00115 -0.00115 0.01231 D29 3.13767 0.00004 0.00000 -0.00009 -0.00009 3.13758 D30 -3.11390 0.00018 0.00000 -0.00263 -0.00263 -3.11653 D31 0.01031 0.00010 0.00000 -0.00157 -0.00157 0.00874 D32 -3.12127 0.00004 0.00000 -0.00088 -0.00088 -3.12215 D33 0.02270 0.00004 0.00000 -0.00113 -0.00113 0.02157 D34 0.00534 -0.00002 0.00000 0.00067 0.00067 0.00602 D35 -3.13387 -0.00003 0.00000 0.00043 0.00043 -3.13345 D36 3.13125 -0.00005 0.00000 0.00065 0.00065 3.13190 D37 -0.02084 -0.00005 0.00000 0.00084 0.00084 -0.02000 D38 0.00807 0.00004 0.00000 -0.00046 -0.00046 0.00761 D39 3.13916 0.00004 0.00000 -0.00027 -0.00027 3.13889 D40 1.84807 0.00030 0.00000 -0.00289 -0.00289 1.84518 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.021497 0.001800 NO RMS Displacement 0.004125 0.001200 NO Predicted change in Energy= 5.897164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128477 -1.311595 1.573713 2 6 0 -0.265516 0.064041 1.458573 3 6 0 0.981136 -1.332943 -0.556493 4 6 0 0.521062 -2.036919 0.553852 5 6 0 1.413695 0.081931 -0.400560 6 1 0 1.299398 -1.855524 -1.460651 7 1 0 -0.846085 0.624740 2.191788 8 6 0 0.730976 0.835969 0.684091 9 6 0 0.997330 2.119043 0.970560 10 6 0 2.364401 0.597966 -1.191381 11 1 0 2.724132 1.614285 -1.104967 12 1 0 2.849045 0.042863 -1.981781 13 1 0 1.722449 2.713967 0.435950 14 1 0 0.499267 2.666713 1.756983 15 16 0 -1.627282 0.027205 -0.426691 16 8 0 -0.754039 -0.854266 -1.217717 17 1 0 0.523053 -3.121266 0.567065 18 1 0 -0.621412 -1.851053 2.383042 19 8 0 -1.975038 1.398463 -0.608488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387232 0.000000 3 C 2.401973 2.750672 0.000000 4 C 1.410004 2.418938 1.392880 0.000000 5 C 2.866699 2.505283 1.487713 2.489421 0.000000 6 H 3.397359 3.828258 1.091735 2.167241 2.211468 7 H 2.155544 1.090434 3.837226 3.411209 3.481596 8 C 2.478330 1.479423 2.511136 2.883489 1.486991 9 C 3.660671 2.460888 3.774699 4.203866 2.490613 10 C 4.184090 3.771445 2.458640 3.658737 1.339975 11 H 4.886049 4.232374 3.467709 4.575640 2.135777 12 H 4.831327 4.640794 2.722750 4.021744 2.135887 13 H 4.574449 3.466968 4.232253 4.901851 2.778973 14 H 4.031698 2.729074 4.645601 4.855116 3.488878 15 S 2.835563 2.325937 2.944604 3.136471 3.041582 16 O 2.896991 2.871319 1.917598 2.482541 2.498656 17 H 2.170884 3.400413 2.161093 1.084429 3.462659 18 H 1.090419 2.156128 3.387841 2.164655 3.953040 19 O 3.939062 2.995979 4.025202 4.402658 3.641429 6 7 8 9 10 6 H 0.000000 7 H 4.908677 0.000000 8 C 3.488145 2.192006 0.000000 9 C 4.668962 2.668804 1.341375 0.000000 10 C 2.688187 4.664093 2.498423 2.975995 0.000000 11 H 3.767751 4.959258 2.789117 2.746713 1.081563 12 H 2.505365 5.604572 3.496012 4.056560 1.080625 13 H 4.965512 3.747693 2.138099 1.079602 2.745500 14 H 5.607495 2.483683 2.134575 1.080033 4.056019 15 S 3.630316 2.797096 2.729344 3.635476 4.104151 16 O 2.297420 3.717614 2.946021 4.086124 3.440108 17 H 2.513255 4.306601 3.964421 5.277175 4.507259 18 H 4.296919 2.493312 3.454776 4.514099 5.262060 19 O 4.694310 3.116846 3.051176 3.442034 4.450988 11 12 13 14 15 11 H 0.000000 12 H 1.803822 0.000000 13 H 2.141750 3.774842 0.000000 14 H 3.774703 5.136574 1.800982 0.000000 15 S 4.681206 4.738782 4.379902 4.032078 0.000000 16 O 4.266630 3.790890 4.647569 4.776705 1.471484 17 H 5.483236 4.681727 5.958664 5.909075 3.940096 18 H 5.947053 5.889199 5.488557 4.696603 3.526219 19 O 4.730250 5.195706 4.061135 3.650493 1.426301 16 17 18 19 16 O 0.000000 17 H 3.155265 0.000000 18 H 3.738534 2.494196 0.000000 19 O 2.633778 5.296257 4.619622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215483 -1.284490 1.585005 2 6 0 -0.269380 0.095798 1.457279 3 6 0 0.903567 -1.390966 -0.537696 4 6 0 0.395626 -2.056329 0.575589 5 6 0 1.418967 -0.003114 -0.391003 6 1 0 1.195422 -1.939626 -1.435292 7 1 0 -0.819770 0.696648 2.181914 8 6 0 0.776068 0.799943 0.682740 9 6 0 1.116907 2.067319 0.960004 10 6 0 2.403516 0.448194 -1.180001 11 1 0 2.822817 1.441950 -1.099904 12 1 0 2.858830 -0.141852 -1.962487 13 1 0 1.879462 2.613116 0.425069 14 1 0 0.647778 2.650711 1.738491 15 16 0 -1.619635 0.123591 -0.436400 16 8 0 -0.795923 -0.815434 -1.214215 17 1 0 0.332734 -3.138700 0.598040 18 1 0 -0.744598 -1.786345 2.395679 19 8 0 -1.883732 1.511498 -0.632111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950800 1.1017932 0.9366294 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5536463144 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001742 -0.000005 0.000293 Ang= -0.20 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) = 0.953568382272E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002800 -0.000049201 -0.000006303 2 6 -0.000000693 0.000086251 -0.000033880 3 6 0.000000452 -0.000009427 -0.000040400 4 6 0.000006153 0.000009012 0.000046140 5 6 -0.000013763 -0.000015557 0.000017941 6 1 -0.000006884 0.000004312 0.000004373 7 1 -0.000001736 -0.000001859 0.000001549 8 6 0.000023253 0.000006994 0.000003084 9 6 -0.000004006 0.000003921 -0.000004977 10 6 -0.000001888 0.000002305 -0.000002257 11 1 0.000000055 0.000001107 -0.000000169 12 1 0.000000406 -0.000000345 -0.000000585 13 1 -0.000000998 0.000000658 -0.000000330 14 1 0.000001252 -0.000000063 0.000000153 15 16 -0.000105475 -0.000037889 0.000017606 16 8 0.000076709 0.000010900 -0.000035202 17 1 -0.000009133 -0.000003422 -0.000004186 18 1 -0.000005818 -0.000002361 -0.000003808 19 8 0.000044916 -0.000005336 0.000041251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105475 RMS 0.000026680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116035 RMS 0.000028714 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06707 0.00171 0.01001 0.01086 0.01340 Eigenvalues --- 0.01685 0.01816 0.01928 0.01986 0.02133 Eigenvalues --- 0.02397 0.02889 0.03947 0.04280 0.04453 Eigenvalues --- 0.04578 0.06679 0.07841 0.08119 0.08538 Eigenvalues --- 0.08595 0.10189 0.10442 0.10682 0.10803 Eigenvalues --- 0.10912 0.13738 0.14602 0.14870 0.15708 Eigenvalues --- 0.17941 0.19530 0.26021 0.26388 0.26847 Eigenvalues --- 0.26903 0.27274 0.27933 0.28002 0.28063 Eigenvalues --- 0.31008 0.36922 0.37403 0.39257 0.45771 Eigenvalues --- 0.50319 0.57391 0.61068 0.72645 0.75618 Eigenvalues --- 0.77251 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.76033 -0.20363 0.19455 -0.18798 -0.18144 D4 D10 D19 D14 R2 1 0.16679 -0.16462 0.16424 -0.14660 0.14150 RFO step: Lambda0=5.337248343D-08 Lambda=-7.47700558D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113300 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00007 0.00000 -0.00003 -0.00003 2.62146 R2 2.66452 0.00001 0.00000 0.00010 0.00010 2.66462 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R5 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R6 2.63216 0.00002 0.00000 -0.00009 -0.00009 2.63208 R7 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R8 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06303 R9 3.62374 -0.00003 0.00000 0.00059 0.00059 3.62432 R10 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.81001 -0.00002 0.00000 -0.00004 -0.00004 2.80997 R12 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.78070 0.00004 0.00000 -0.00003 -0.00003 2.78068 R19 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 A1 2.08931 0.00001 0.00000 0.00001 0.00001 2.08932 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08358 -0.00001 0.00000 -0.00006 -0.00006 2.08352 A4 2.10213 0.00000 0.00000 0.00003 0.00003 2.10216 A5 2.08786 0.00000 0.00000 0.00012 0.00012 2.08798 A6 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A7 2.08650 0.00000 0.00000 -0.00009 -0.00009 2.08642 A8 2.11129 0.00003 0.00000 0.00015 0.00015 2.11144 A9 1.67313 -0.00005 0.00000 0.00026 0.00026 1.67339 A10 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A11 1.63267 0.00003 0.00000 -0.00020 -0.00020 1.63247 A12 1.66865 0.00002 0.00000 -0.00041 -0.00041 1.66825 A13 2.05868 -0.00003 0.00000 0.00001 0.00001 2.05869 A14 2.10181 0.00001 0.00000 -0.00006 -0.00006 2.10174 A15 2.11120 0.00001 0.00000 0.00000 0.00000 2.11119 A16 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A17 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10673 A18 2.16633 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A19 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01141 A20 2.11887 0.00001 0.00000 0.00001 0.00001 2.11888 A21 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A22 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 0.00002 0.00000 0.00000 0.00000 2.28114 A29 2.09573 -0.00009 0.00000 0.00026 0.00026 2.09600 D1 3.04097 0.00000 0.00000 -0.00015 -0.00015 3.04083 D2 -0.49186 0.00000 0.00000 0.00033 0.00033 -0.49153 D3 0.02865 0.00000 0.00000 0.00005 0.00005 0.02870 D4 2.77900 0.00000 0.00000 0.00053 0.00053 2.77953 D5 -0.02241 -0.00002 0.00000 -0.00001 -0.00001 -0.02242 D6 -3.00318 -0.00001 0.00000 0.00042 0.00042 -3.00275 D7 2.99137 -0.00001 0.00000 -0.00020 -0.00020 2.99117 D8 0.01060 0.00000 0.00000 0.00023 0.00023 0.01083 D9 0.47692 0.00001 0.00000 -0.00073 -0.00073 0.47619 D10 -2.64869 -0.00001 0.00000 -0.00091 -0.00091 -2.64960 D11 -3.04000 0.00001 0.00000 -0.00027 -0.00027 -3.04027 D12 0.11758 -0.00001 0.00000 -0.00045 -0.00045 0.11713 D13 0.53194 0.00000 0.00000 0.00004 0.00004 0.53198 D14 -2.77138 -0.00001 0.00000 -0.00041 -0.00041 -2.77179 D15 -2.91678 0.00000 0.00000 0.00042 0.00042 -2.91636 D16 0.06308 -0.00001 0.00000 -0.00003 -0.00003 0.06306 D17 -1.16889 0.00000 0.00000 0.00013 0.00013 -1.16876 D18 1.81097 -0.00001 0.00000 -0.00031 -0.00031 1.81066 D19 -0.51169 0.00000 0.00000 -0.00046 -0.00046 -0.51215 D20 2.61762 0.00001 0.00000 -0.00043 -0.00043 2.61720 D21 2.92568 -0.00002 0.00000 -0.00084 -0.00084 2.92484 D22 -0.22819 -0.00001 0.00000 -0.00081 -0.00081 -0.22900 D23 1.21248 -0.00005 0.00000 -0.00029 -0.00029 1.21220 D24 -1.94139 -0.00004 0.00000 -0.00025 -0.00025 -1.94164 D25 1.12266 -0.00010 0.00000 -0.00243 -0.00243 1.12024 D26 -0.97526 -0.00009 0.00000 -0.00234 -0.00234 -0.97761 D27 -3.03132 -0.00007 0.00000 -0.00231 -0.00231 -3.03363 D28 0.01231 -0.00002 0.00000 0.00077 0.00077 0.01308 D29 3.13758 0.00000 0.00000 0.00095 0.00095 3.13853 D30 -3.11653 -0.00002 0.00000 0.00073 0.00073 -3.11580 D31 0.00874 -0.00001 0.00000 0.00092 0.00092 0.00965 D32 -3.12215 0.00000 0.00000 0.00005 0.00005 -3.12210 D33 0.02157 0.00000 0.00000 0.00002 0.00002 0.02159 D34 0.00602 0.00000 0.00000 0.00009 0.00009 0.00610 D35 -3.13345 0.00000 0.00000 0.00005 0.00005 -3.13339 D36 3.13190 0.00001 0.00000 0.00014 0.00014 3.13204 D37 -0.02000 0.00001 0.00000 0.00009 0.00009 -0.01991 D38 0.00761 -0.00001 0.00000 -0.00006 -0.00006 0.00756 D39 3.13889 -0.00001 0.00000 -0.00010 -0.00010 3.13879 D40 1.84518 -0.00012 0.00000 -0.00116 -0.00116 1.84402 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007160 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-3.471641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128493 -1.311470 1.573462 2 6 0 -0.265256 0.064189 1.458459 3 6 0 0.981270 -1.332902 -0.556676 4 6 0 0.520998 -2.036856 0.553544 5 6 0 1.414105 0.081835 -0.400466 6 1 0 1.299153 -1.855302 -1.461044 7 1 0 -0.845878 0.624936 2.191604 8 6 0 0.731103 0.836097 0.683822 9 6 0 0.996942 2.119404 0.969730 10 6 0 2.365332 0.597616 -1.190840 11 1 0 2.725338 1.613817 -1.104211 12 1 0 2.850178 0.042400 -1.981031 13 1 0 1.721869 2.714366 0.434904 14 1 0 0.498580 2.667241 1.755851 15 16 0 -1.628340 0.025957 -0.426277 16 8 0 -0.753829 -0.853304 -1.218334 17 1 0 0.522399 -3.121214 0.566506 18 1 0 -0.621733 -1.850966 2.382586 19 8 0 -1.975642 1.397777 -0.604700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387216 0.000000 3 C 2.401983 2.750720 0.000000 4 C 1.410056 2.418979 1.392835 0.000000 5 C 2.866583 2.505228 1.487692 2.489302 0.000000 6 H 3.397375 3.828226 1.091711 2.167268 2.211456 7 H 2.155553 1.090441 3.837270 3.411265 3.481567 8 C 2.478388 1.479404 2.511170 2.883570 1.486971 9 C 3.660873 2.460876 3.774729 4.204073 2.490612 10 C 4.183915 3.771382 2.458596 3.658536 1.339983 11 H 4.885857 4.232291 3.467669 4.575443 2.135781 12 H 4.831135 4.640743 2.722694 4.021499 2.135895 13 H 4.574660 3.466954 4.232269 4.902069 2.778990 14 H 4.031950 2.729060 4.645634 4.855365 3.488870 15 S 2.834998 2.326304 2.945092 3.136065 3.043067 16 O 2.897428 2.871535 1.917908 2.483048 2.498665 17 H 2.170898 3.400408 2.161055 1.084437 3.462614 18 H 1.090423 2.156132 3.387812 2.164668 3.952940 19 O 3.936543 2.993409 4.025200 4.401300 3.641949 6 7 8 9 10 6 H 0.000000 7 H 4.908623 0.000000 8 C 3.488088 2.192000 0.000000 9 C 4.668862 2.668782 1.341376 0.000000 10 C 2.688225 4.664070 2.498387 2.975969 0.000000 11 H 3.767774 4.959221 2.789066 2.746672 1.081561 12 H 2.505461 5.604557 3.495980 4.056528 1.080622 13 H 4.965398 3.747671 2.138100 1.079601 2.745491 14 H 5.607381 2.483638 2.134572 1.080035 4.055995 15 S 3.630440 2.797200 2.730497 3.636408 4.106186 16 O 2.297312 3.717707 2.945724 4.085317 3.440216 17 H 2.513332 4.306596 3.964547 5.277486 4.507146 18 H 4.296896 2.493353 3.454892 4.514433 5.261890 19 O 4.694691 3.113352 3.049957 3.440324 4.452849 11 12 13 14 15 11 H 0.000000 12 H 1.803816 0.000000 13 H 2.141737 3.774815 0.000000 14 H 3.774667 5.136544 1.800988 0.000000 15 S 4.683525 4.740744 4.380990 4.032598 0.000000 16 O 4.266651 3.791154 4.646563 4.775828 1.471470 17 H 5.483134 4.681554 5.959031 5.909426 3.939034 18 H 5.946879 5.888986 5.488916 4.697030 3.525027 19 O 4.732378 5.198064 4.060267 3.647672 1.426304 16 17 18 19 16 O 0.000000 17 H 3.155602 0.000000 18 H 3.738904 2.494136 0.000000 19 O 2.633769 5.294640 4.616414 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217476 -1.282045 1.585967 2 6 0 -0.270193 0.098114 1.456555 3 6 0 0.903522 -1.391988 -0.535541 4 6 0 0.394026 -2.055593 0.578025 5 6 0 1.419855 -0.004394 -0.389900 6 1 0 1.195486 -1.941768 -1.432387 7 1 0 -0.820925 0.700263 2.179861 8 6 0 0.776205 0.800651 0.681875 9 6 0 1.117033 2.068444 0.957241 10 6 0 2.405858 0.445055 -1.178158 11 1 0 2.825925 1.438539 -1.098753 12 1 0 2.861715 -0.146382 -1.959272 13 1 0 1.880182 2.613164 0.422057 14 1 0 0.647267 2.653288 1.734257 15 16 0 -1.620170 0.122936 -0.437815 16 8 0 -0.794906 -0.815444 -1.214738 17 1 0 0.329905 -3.137877 0.601558 18 1 0 -0.747897 -1.782576 2.396612 19 8 0 -1.882833 1.511307 -0.632171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955715 1.1016036 0.9363904 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556810043 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000570 0.000324 0.000219 Ang= 0.08 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) = 0.953543758033E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005164 -0.000018947 -0.000005131 2 6 0.000000487 -0.000001632 0.000012086 3 6 0.000025712 0.000006540 0.000002187 4 6 -0.000020775 0.000000591 0.000009750 5 6 -0.000003944 0.000003457 -0.000006832 6 1 0.000003692 -0.000005309 0.000002871 7 1 0.000001359 0.000001303 0.000001284 8 6 -0.000003878 -0.000006370 -0.000002746 9 6 -0.000001633 0.000000553 -0.000000926 10 6 -0.000000966 0.000000600 -0.000000544 11 1 -0.000000150 -0.000000007 -0.000000254 12 1 -0.000000249 0.000000191 -0.000000134 13 1 0.000000027 0.000000104 -0.000000107 14 1 -0.000000706 0.000000146 -0.000000255 15 16 0.000027584 0.000023453 0.000032492 16 8 -0.000012034 -0.000010558 -0.000029771 17 1 0.000001207 -0.000000157 0.000002774 18 1 0.000000746 -0.000000807 0.000000623 19 8 -0.000021644 0.000006848 -0.000017366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032492 RMS 0.000010540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050716 RMS 0.000009788 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06396 -0.00146 0.00892 0.01076 0.01304 Eigenvalues --- 0.01678 0.01809 0.01925 0.01986 0.02133 Eigenvalues --- 0.02451 0.02888 0.04069 0.04414 0.04567 Eigenvalues --- 0.05022 0.06683 0.07843 0.08337 0.08540 Eigenvalues --- 0.08595 0.10201 0.10443 0.10683 0.10804 Eigenvalues --- 0.10912 0.13743 0.14620 0.14871 0.15717 Eigenvalues --- 0.17943 0.19972 0.26023 0.26392 0.26847 Eigenvalues --- 0.26903 0.27275 0.27933 0.28010 0.28067 Eigenvalues --- 0.31233 0.36943 0.37403 0.39275 0.45777 Eigenvalues --- 0.50315 0.57405 0.61165 0.72619 0.75617 Eigenvalues --- 0.77249 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.76683 -0.20169 0.19248 -0.18700 -0.17719 D10 D19 D4 D14 R2 1 -0.16426 0.16312 0.16292 -0.14300 0.13913 RFO step: Lambda0=3.073179870D-09 Lambda=-1.46410767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15242918 RMS(Int)= 0.00904013 Iteration 2 RMS(Cart)= 0.01647132 RMS(Int)= 0.00116895 Iteration 3 RMS(Cart)= 0.00014766 RMS(Int)= 0.00116623 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00000 0.00000 0.00229 0.00309 2.62455 R2 2.66462 -0.00002 0.00000 -0.00638 -0.00514 2.65948 R3 2.06060 0.00000 0.00000 0.00034 0.00034 2.06094 R4 2.06063 0.00000 0.00000 0.00039 0.00039 2.06103 R5 2.79567 0.00001 0.00000 0.00240 0.00206 2.79773 R6 2.63208 0.00002 0.00000 0.00443 0.00482 2.63690 R7 2.81133 -0.00001 0.00000 0.00092 0.00020 2.81154 R8 2.06303 0.00000 0.00000 -0.00014 -0.00014 2.06289 R9 3.62432 0.00002 0.00000 -0.03546 -0.03546 3.58886 R10 2.04929 0.00000 0.00000 -0.00011 -0.00011 2.04917 R11 2.80997 0.00001 0.00000 0.00181 0.00057 2.81054 R12 2.53220 0.00000 0.00000 -0.00176 -0.00176 2.53044 R13 2.53483 0.00000 0.00000 0.00078 0.00078 2.53562 R14 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R15 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R16 2.04385 0.00000 0.00000 -0.00062 -0.00062 2.04324 R17 2.04208 0.00000 0.00000 -0.00027 -0.00027 2.04181 R18 2.78068 0.00002 0.00000 0.00496 0.00496 2.78564 R19 2.69532 0.00001 0.00000 -0.00071 -0.00071 2.69462 A1 2.08932 -0.00001 0.00000 0.00038 -0.00058 2.08874 A2 2.10314 0.00000 0.00000 -0.00235 -0.00188 2.10127 A3 2.08352 0.00000 0.00000 0.00179 0.00232 2.08584 A4 2.10216 0.00000 0.00000 -0.00361 -0.00244 2.09972 A5 2.08798 0.00000 0.00000 0.01433 0.01162 2.09960 A6 2.02900 0.00000 0.00000 -0.00352 -0.00221 2.02679 A7 2.08642 0.00000 0.00000 -0.02160 -0.02440 2.06202 A8 2.11144 -0.00001 0.00000 -0.00308 -0.00190 2.10953 A9 1.67339 0.00002 0.00000 0.04567 0.04600 1.71939 A10 2.04577 0.00001 0.00000 0.01524 0.01632 2.06209 A11 1.63247 -0.00002 0.00000 0.00849 0.00897 1.64144 A12 1.66825 0.00000 0.00000 -0.02345 -0.02361 1.64463 A13 2.05869 0.00001 0.00000 0.00024 -0.00112 2.05756 A14 2.10174 -0.00001 0.00000 0.00006 0.00078 2.10252 A15 2.11119 0.00000 0.00000 -0.00011 0.00057 2.11176 A16 2.01009 -0.00001 0.00000 -0.00641 -0.01206 1.99803 A17 2.10673 0.00001 0.00000 0.00179 0.00430 2.11103 A18 2.16630 0.00001 0.00000 0.00420 0.00671 2.17301 A19 2.01141 0.00001 0.00000 0.00284 -0.00240 2.00901 A20 2.11888 -0.00001 0.00000 0.00167 0.00416 2.12304 A21 2.15278 0.00000 0.00000 -0.00417 -0.00167 2.15111 A22 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A23 2.15193 0.00000 0.00000 0.00037 0.00037 2.15230 A24 1.97239 0.00000 0.00000 -0.00041 -0.00041 1.97197 A25 2.15400 0.00000 0.00000 0.00063 0.00063 2.15463 A26 2.15562 0.00000 0.00000 -0.00017 -0.00017 2.15545 A27 1.97357 0.00000 0.00000 -0.00045 -0.00046 1.97311 A28 2.28114 -0.00001 0.00000 0.00731 0.00731 2.28845 A29 2.09600 0.00000 0.00000 0.00331 0.00331 2.09931 D1 3.04083 0.00000 0.00000 -0.00289 -0.00245 3.03838 D2 -0.49153 0.00000 0.00000 0.01742 0.01811 -0.47342 D3 0.02870 0.00000 0.00000 -0.00144 -0.00134 0.02736 D4 2.77953 0.00000 0.00000 0.01888 0.01922 2.79875 D5 -0.02242 0.00001 0.00000 0.03570 0.03570 0.01328 D6 -3.00275 0.00000 0.00000 0.03436 0.03408 -2.96867 D7 2.99117 0.00001 0.00000 0.03396 0.03429 3.02546 D8 0.01083 0.00000 0.00000 0.03262 0.03267 0.04351 D9 0.47619 -0.00001 0.00000 -0.14504 -0.14516 0.33103 D10 -2.64960 0.00000 0.00000 -0.16882 -0.16908 -2.81869 D11 -3.04027 0.00000 0.00000 -0.12579 -0.12564 3.11728 D12 0.11713 0.00000 0.00000 -0.14957 -0.14956 -0.03244 D13 0.53198 -0.00001 0.00000 0.03468 0.03374 0.56571 D14 -2.77179 0.00000 0.00000 0.03604 0.03538 -2.73641 D15 -2.91636 0.00000 0.00000 0.00169 0.00145 -2.91491 D16 0.06306 0.00000 0.00000 0.00306 0.00309 0.06615 D17 -1.16876 0.00001 0.00000 0.00193 0.00195 -1.16681 D18 1.81066 0.00001 0.00000 0.00329 0.00359 1.81425 D19 -0.51215 0.00000 0.00000 -0.16062 -0.16009 -0.67224 D20 2.61720 0.00000 0.00000 -0.19677 -0.19636 2.42084 D21 2.92484 0.00000 0.00000 -0.12598 -0.12578 2.79906 D22 -0.22900 0.00000 0.00000 -0.16213 -0.16205 -0.39105 D23 1.21220 0.00001 0.00000 -0.10597 -0.10597 1.10622 D24 -1.94164 0.00001 0.00000 -0.14212 -0.14224 -2.08389 D25 1.12024 0.00003 0.00000 -0.12714 -0.12801 0.99223 D26 -0.97761 0.00002 0.00000 -0.11256 -0.11161 -1.08922 D27 -3.03363 0.00002 0.00000 -0.12636 -0.12645 3.12311 D28 0.01308 0.00001 0.00000 0.20642 0.20610 0.21918 D29 3.13853 0.00000 0.00000 0.23078 0.23051 -2.91414 D30 -3.11580 0.00001 0.00000 0.24399 0.24387 -2.87193 D31 0.00965 0.00000 0.00000 0.26835 0.26828 0.27793 D32 -3.12210 0.00000 0.00000 0.03714 0.03744 -3.08466 D33 0.02159 0.00000 0.00000 0.03452 0.03482 0.05640 D34 0.00610 0.00000 0.00000 -0.00245 -0.00275 0.00335 D35 -3.13339 0.00000 0.00000 -0.00508 -0.00538 -3.13877 D36 3.13204 0.00000 0.00000 0.02412 0.02417 -3.12698 D37 -0.01991 0.00000 0.00000 0.02061 0.02065 0.00075 D38 0.00756 0.00000 0.00000 -0.00169 -0.00174 0.00582 D39 3.13879 0.00000 0.00000 -0.00520 -0.00525 3.13354 D40 1.84402 0.00005 0.00000 0.21857 0.21857 2.06259 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.456180 0.001800 NO RMS Displacement 0.162773 0.001200 NO Predicted change in Energy=-4.157946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062650 -1.334977 1.565702 2 6 0 -0.196463 0.045481 1.492640 3 6 0 0.921741 -1.303597 -0.624023 4 6 0 0.500870 -2.038550 0.484948 5 6 0 1.446375 0.070096 -0.397583 6 1 0 1.167521 -1.800203 -1.564578 7 1 0 -0.717880 0.590330 2.280536 8 6 0 0.723084 0.841377 0.648341 9 6 0 0.872356 2.163374 0.822823 10 6 0 2.521185 0.514886 -1.060915 11 1 0 2.966738 1.485354 -0.891378 12 1 0 3.032912 -0.058760 -1.820189 13 1 0 1.523009 2.777596 0.218506 14 1 0 0.342119 2.725949 1.577509 15 16 0 -1.654516 0.065281 -0.320575 16 8 0 -0.776764 -0.701318 -1.223259 17 1 0 0.466888 -3.122023 0.456629 18 1 0 -0.499448 -1.888413 2.397764 19 8 0 -2.168982 1.391738 -0.416011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388851 0.000000 3 C 2.401022 2.747846 0.000000 4 C 1.407338 2.417623 1.395387 0.000000 5 C 2.847082 2.504490 1.487800 2.473708 0.000000 6 H 3.395351 3.822771 1.091635 2.168361 2.222083 7 H 2.155718 1.090649 3.835594 3.408885 3.482379 8 C 2.489065 1.480492 2.501857 2.893104 1.487273 9 C 3.696561 2.465056 3.757085 4.231823 2.490120 10 C 4.122780 3.758536 2.460890 3.604359 1.339053 11 H 4.813388 4.214572 3.468680 4.515826 2.135016 12 H 4.761880 4.627588 2.727174 3.955309 2.134833 13 H 4.608960 3.470512 4.210406 4.930621 2.777768 14 H 4.081065 2.735358 4.628169 4.890740 3.489115 15 S 2.837745 2.326813 2.933088 3.117797 3.101851 16 O 2.947844 2.875859 1.899143 2.517639 2.493826 17 H 2.168868 3.398005 2.163648 1.084376 3.446549 18 H 1.090601 2.156616 3.390130 2.163803 3.928861 19 O 3.974770 3.057154 4.106175 4.439224 3.849401 6 7 8 9 10 6 H 0.000000 7 H 4.904516 0.000000 8 C 3.474547 2.191680 0.000000 9 C 4.636458 2.669878 1.341791 0.000000 10 C 2.728685 4.654302 2.502263 2.997434 0.000000 11 H 3.805952 4.943533 2.796323 2.790095 1.081235 12 H 2.564692 5.595150 3.498456 4.073253 1.080478 13 H 4.925647 3.749358 2.138594 1.079730 2.784444 14 H 5.571359 2.485701 2.135439 1.080368 4.074114 15 S 3.604367 2.814026 2.682183 3.477705 4.264589 16 O 2.259267 3.734756 2.851726 3.887481 3.518803 17 H 2.514632 4.302543 3.976296 5.313560 4.444118 18 H 4.299618 2.491108 3.465085 4.558428 5.182907 19 O 4.758145 3.165331 3.130462 3.373406 4.814814 11 12 13 14 15 11 H 0.000000 12 H 1.803153 0.000000 13 H 2.232954 3.805391 0.000000 14 H 3.810919 5.151633 1.801127 0.000000 15 S 4.868102 4.923029 4.212354 3.829938 0.000000 16 O 4.348045 3.909327 4.412537 4.565343 1.474097 17 H 5.412421 4.599127 5.998133 5.955730 3.906828 18 H 5.849377 5.797959 5.532733 4.761658 3.541252 19 O 5.158523 5.579908 3.994248 3.472732 1.425929 16 17 18 19 16 O 0.000000 17 H 3.198203 0.000000 18 H 3.820720 2.494715 0.000000 19 O 2.640228 5.299373 4.632932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019964 -1.328020 1.559568 2 6 0 -0.264578 0.027514 1.457237 3 6 0 1.114569 -1.206508 -0.573969 4 6 0 0.718443 -1.973594 0.522283 5 6 0 1.467377 0.220050 -0.341577 6 1 0 1.466683 -1.681186 -1.491774 7 1 0 -0.887109 0.517307 2.206952 8 6 0 0.604687 0.914397 0.651212 9 6 0 0.593836 2.246442 0.812269 10 6 0 2.520261 0.777534 -0.952896 11 1 0 2.843298 1.793955 -0.775119 12 1 0 3.134842 0.258311 -1.674097 13 1 0 1.203528 2.924644 0.234225 14 1 0 -0.037603 2.752518 1.528066 15 16 0 -1.612607 -0.136264 -0.432222 16 8 0 -0.605164 -0.807005 -1.273724 17 1 0 0.808624 -3.054138 0.509559 18 1 0 -0.397080 -1.919300 2.375578 19 8 0 -2.267439 1.122157 -0.576600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3545264 1.0745168 0.9052894 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1311973715 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996111 -0.003950 0.011929 -0.087202 Ang= -10.11 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) = 0.105579496378E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000610689 0.001960378 0.000700884 2 6 0.000297882 0.000555346 -0.000788997 3 6 0.000014123 -0.000586477 -0.000618937 4 6 -0.001026393 -0.000704727 -0.001696145 5 6 0.000530963 0.000683714 0.000283928 6 1 0.000910049 0.000717027 -0.000099256 7 1 -0.000091389 -0.000211182 -0.000298265 8 6 0.000184646 0.000362976 0.001213789 9 6 0.000616953 -0.000471731 0.000059061 10 6 -0.000817589 0.000475789 -0.000229984 11 1 -0.000138882 0.000030145 0.000002792 12 1 0.000025763 -0.000064515 0.000045638 13 1 0.000042924 -0.000130342 0.000062009 14 1 0.000092615 -0.000009241 0.000025496 15 16 -0.002278959 0.000707076 -0.002824707 16 8 -0.000209970 -0.002294194 0.002747209 17 1 0.000229867 0.000083622 -0.000037972 18 1 0.000018002 0.000097998 -0.000051926 19 8 0.002210085 -0.001201662 0.001505383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824707 RMS 0.000951947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241071 RMS 0.000892883 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06393 0.00207 0.00999 0.01097 0.01318 Eigenvalues --- 0.01678 0.01809 0.01925 0.01988 0.02131 Eigenvalues --- 0.02452 0.02888 0.04072 0.04414 0.04568 Eigenvalues --- 0.05045 0.06685 0.07830 0.08362 0.08541 Eigenvalues --- 0.08595 0.10203 0.10452 0.10683 0.10805 Eigenvalues --- 0.10919 0.13712 0.14603 0.14847 0.15673 Eigenvalues --- 0.17921 0.20098 0.26012 0.26396 0.26847 Eigenvalues --- 0.26902 0.27260 0.27933 0.28011 0.28068 Eigenvalues --- 0.31246 0.36943 0.37389 0.39217 0.45770 Eigenvalues --- 0.50314 0.57361 0.61199 0.72619 0.75606 Eigenvalues --- 0.77260 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.76741 -0.19753 0.19400 -0.18557 -0.17734 D19 D4 D10 D14 R2 1 0.16708 0.16422 -0.15957 -0.14160 0.13960 RFO step: Lambda0=8.530924790D-06 Lambda=-1.56870068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09552774 RMS(Int)= 0.00250745 Iteration 2 RMS(Cart)= 0.00368673 RMS(Int)= 0.00041855 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00041853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62455 -0.00025 0.00000 -0.00355 -0.00321 2.62134 R2 2.65948 0.00190 0.00000 0.00463 0.00508 2.66456 R3 2.06094 -0.00010 0.00000 -0.00022 -0.00022 2.06072 R4 2.06103 -0.00028 0.00000 -0.00049 -0.00049 2.06054 R5 2.79773 -0.00108 0.00000 -0.00266 -0.00273 2.79500 R6 2.63690 -0.00082 0.00000 -0.00396 -0.00387 2.63303 R7 2.81154 0.00141 0.00000 0.00131 0.00100 2.81253 R8 2.06289 -0.00004 0.00000 -0.00012 -0.00012 2.06277 R9 3.58886 -0.00109 0.00000 0.02529 0.02529 3.61415 R10 2.04917 -0.00009 0.00000 -0.00033 -0.00033 2.04884 R11 2.81054 -0.00038 0.00000 -0.00003 -0.00048 2.81006 R12 2.53044 -0.00051 0.00000 0.00095 0.00095 2.53139 R13 2.53562 -0.00050 0.00000 -0.00059 -0.00059 2.53503 R14 2.04039 -0.00008 0.00000 -0.00021 -0.00021 2.04019 R15 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R16 2.04324 -0.00003 0.00000 0.00044 0.00044 2.04368 R17 2.04181 0.00001 0.00000 0.00016 0.00016 2.04197 R18 2.78564 -0.00102 0.00000 -0.00444 -0.00444 2.78120 R19 2.69462 -0.00202 0.00000 -0.00074 -0.00074 2.69388 A1 2.08874 0.00088 0.00000 0.00314 0.00281 2.09155 A2 2.10127 -0.00043 0.00000 0.00042 0.00058 2.10185 A3 2.08584 -0.00039 0.00000 -0.00318 -0.00300 2.08284 A4 2.09972 -0.00014 0.00000 0.00023 0.00062 2.10034 A5 2.09960 -0.00007 0.00000 -0.00357 -0.00440 2.09520 A6 2.02679 0.00017 0.00000 0.00102 0.00143 2.02822 A7 2.06202 -0.00028 0.00000 0.01717 0.01609 2.07811 A8 2.10953 0.00126 0.00000 0.00429 0.00479 2.11432 A9 1.71939 -0.00281 0.00000 -0.04405 -0.04391 1.67548 A10 2.06209 -0.00091 0.00000 -0.01481 -0.01445 2.04764 A11 1.64144 0.00218 0.00000 0.00508 0.00540 1.64684 A12 1.64463 0.00045 0.00000 0.01892 0.01893 1.66357 A13 2.05756 -0.00090 0.00000 0.00082 0.00024 2.05781 A14 2.10252 0.00071 0.00000 -0.00055 -0.00025 2.10227 A15 2.11176 0.00022 0.00000 0.00006 0.00035 2.11211 A16 1.99803 0.00096 0.00000 0.01292 0.01088 2.00892 A17 2.11103 -0.00001 0.00000 -0.00490 -0.00395 2.10708 A18 2.17301 -0.00095 0.00000 -0.00721 -0.00627 2.16674 A19 2.00901 -0.00023 0.00000 0.00413 0.00234 2.01135 A20 2.12304 0.00069 0.00000 -0.00261 -0.00175 2.12129 A21 2.15111 -0.00046 0.00000 -0.00143 -0.00057 2.15054 A22 2.15884 -0.00013 0.00000 -0.00024 -0.00024 2.15860 A23 2.15230 0.00009 0.00000 -0.00015 -0.00015 2.15215 A24 1.97197 0.00004 0.00000 0.00042 0.00042 1.97239 A25 2.15463 -0.00012 0.00000 -0.00079 -0.00079 2.15384 A26 2.15545 0.00002 0.00000 0.00037 0.00037 2.15582 A27 1.97311 0.00010 0.00000 0.00042 0.00042 1.97353 A28 2.28845 0.00110 0.00000 -0.00105 -0.00105 2.28740 A29 2.09931 -0.00108 0.00000 0.00024 0.00024 2.09955 D1 3.03838 0.00029 0.00000 0.00317 0.00325 3.04163 D2 -0.47342 0.00018 0.00000 -0.00386 -0.00368 -0.47710 D3 0.02736 -0.00023 0.00000 -0.00003 -0.00002 0.02734 D4 2.79875 -0.00034 0.00000 -0.00707 -0.00695 2.79180 D5 0.01328 -0.00069 0.00000 -0.02096 -0.02092 -0.00764 D6 -2.96867 -0.00089 0.00000 -0.02332 -0.02336 -2.99203 D7 3.02546 -0.00017 0.00000 -0.01751 -0.01742 3.00804 D8 0.04351 -0.00037 0.00000 -0.01988 -0.01986 0.02365 D9 0.33103 0.00056 0.00000 0.07767 0.07753 0.40856 D10 -2.81869 0.00027 0.00000 0.08859 0.08847 -2.73021 D11 3.11728 0.00039 0.00000 0.07081 0.07077 -3.09513 D12 -0.03244 0.00011 0.00000 0.08172 0.08172 0.04928 D13 0.56571 -0.00030 0.00000 -0.02666 -0.02701 0.53871 D14 -2.73641 -0.00006 0.00000 -0.02434 -0.02461 -2.76102 D15 -2.91491 -0.00024 0.00000 -0.00746 -0.00748 -2.92239 D16 0.06615 0.00000 0.00000 -0.00514 -0.00508 0.06107 D17 -1.16681 -0.00116 0.00000 -0.01170 -0.01160 -1.17841 D18 1.81425 -0.00092 0.00000 -0.00937 -0.00921 1.80505 D19 -0.67224 0.00073 0.00000 0.09969 0.09984 -0.57240 D20 2.42084 0.00074 0.00000 0.11726 0.11740 2.53824 D21 2.79906 0.00026 0.00000 0.07747 0.07754 2.87660 D22 -0.39105 0.00026 0.00000 0.09504 0.09511 -0.29594 D23 1.10622 -0.00133 0.00000 0.05510 0.05514 1.16136 D24 -2.08389 -0.00132 0.00000 0.07267 0.07271 -2.01118 D25 0.99223 -0.00090 0.00000 0.10072 0.10035 1.09258 D26 -1.08922 -0.00061 0.00000 0.08932 0.08980 -0.99942 D27 3.12311 -0.00002 0.00000 0.10136 0.10126 -3.05882 D28 0.21918 -0.00112 0.00000 -0.11985 -0.11989 0.09929 D29 -2.91414 -0.00084 0.00000 -0.13095 -0.13104 -3.04518 D30 -2.87193 -0.00116 0.00000 -0.13823 -0.13823 -3.01016 D31 0.27793 -0.00088 0.00000 -0.14934 -0.14938 0.12856 D32 -3.08466 -0.00011 0.00000 -0.02067 -0.02053 -3.10520 D33 0.05640 -0.00010 0.00000 -0.01854 -0.01840 0.03800 D34 0.00335 -0.00005 0.00000 -0.00068 -0.00082 0.00253 D35 -3.13877 -0.00003 0.00000 0.00145 0.00131 -3.13746 D36 -3.12698 0.00007 0.00000 -0.01226 -0.01226 -3.13924 D37 0.00075 0.00022 0.00000 -0.00951 -0.00951 -0.00876 D38 0.00582 -0.00023 0.00000 -0.00042 -0.00042 0.00540 D39 3.13354 -0.00008 0.00000 0.00234 0.00234 3.13588 D40 2.06259 -0.00424 0.00000 -0.18298 -0.18298 1.87961 Item Value Threshold Converged? Maximum Force 0.004241 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.266952 0.001800 NO RMS Displacement 0.095663 0.001200 NO Predicted change in Energy=-9.490203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105104 -1.321429 1.567688 2 6 0 -0.235226 0.056531 1.475570 3 6 0 0.957444 -1.322664 -0.586242 4 6 0 0.508178 -2.039717 0.520732 5 6 0 1.425894 0.077588 -0.399229 6 1 0 1.251690 -1.830724 -1.506473 7 1 0 -0.789526 0.609400 2.234538 8 6 0 0.727214 0.839059 0.669997 9 6 0 0.943061 2.142012 0.905139 10 6 0 2.432299 0.566739 -1.135632 11 1 0 2.828608 1.565554 -1.013655 12 1 0 2.930571 0.005409 -1.912967 13 1 0 1.635075 2.746126 0.337914 14 1 0 0.432683 2.697793 1.678021 15 16 0 -1.646130 0.034837 -0.380723 16 8 0 -0.776683 -0.813422 -1.211724 17 1 0 0.492704 -3.123794 0.515393 18 1 0 -0.576941 -1.867273 2.385358 19 8 0 -2.027717 1.401596 -0.516818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387152 0.000000 3 C 2.401755 2.752400 0.000000 4 C 1.410025 2.420458 1.393340 0.000000 5 C 2.858315 2.504922 1.488329 2.484252 0.000000 6 H 3.398638 3.829521 1.091573 2.169343 2.213141 7 H 2.154351 1.090388 3.839476 3.411596 3.482476 8 C 2.483206 1.479050 2.510814 2.890952 1.487022 9 C 3.678729 2.462313 3.772056 4.221818 2.489247 10 C 4.160713 3.767543 2.459038 3.638598 1.339556 11 H 4.858463 4.226165 3.467814 4.553758 2.135221 12 H 4.805287 4.637571 2.723455 3.996676 2.135572 13 H 4.591903 3.467883 4.227091 4.920123 2.776370 14 H 4.056542 2.731914 4.643956 4.877398 3.488109 15 S 2.830288 2.331725 2.943407 3.123690 3.072377 16 O 2.904173 2.876029 1.912525 2.481143 2.511054 17 H 2.170995 3.400925 2.161864 1.084201 3.457778 18 H 1.090486 2.155344 3.388414 2.164267 3.943064 19 O 3.931472 2.998639 4.041980 4.398853 3.700575 6 7 8 9 10 6 H 0.000000 7 H 4.910798 0.000000 8 C 3.484227 2.191127 0.000000 9 C 4.657657 2.667969 1.341481 0.000000 10 C 2.697998 4.662621 2.498353 2.977258 0.000000 11 H 3.776804 4.955389 2.788966 2.751247 1.081467 12 H 2.520966 5.604082 3.495920 4.056722 1.080563 13 H 4.949375 3.747195 2.138082 1.079621 2.748933 14 H 5.596360 2.482920 2.134890 1.080150 4.056661 15 S 3.625602 2.811314 2.717268 3.577365 4.181673 16 O 2.288247 3.728446 2.921176 4.021594 3.494023 17 H 2.517148 4.305382 3.972795 5.299382 4.484189 18 H 4.300184 2.490351 3.459410 4.536058 5.232334 19 O 4.709758 3.119399 3.051987 3.375752 4.579483 11 12 13 14 15 11 H 0.000000 12 H 1.803666 0.000000 13 H 2.155228 3.775752 0.000000 14 H 3.777239 5.136494 1.801102 0.000000 15 S 4.771475 4.826472 4.316692 3.956163 0.000000 16 O 4.323989 3.860824 4.570376 4.705510 1.471748 17 H 5.457511 4.651026 5.982681 5.936850 3.918493 18 H 5.910614 5.855355 5.510762 4.728583 3.523123 19 O 4.884426 5.336965 3.994293 3.542741 1.425539 16 17 18 19 16 O 0.000000 17 H 3.151522 0.000000 18 H 3.753598 2.493944 0.000000 19 O 2.637098 5.281774 4.605744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146232 -1.288387 1.581610 2 6 0 -0.278174 0.086664 1.455055 3 6 0 0.989508 -1.331629 -0.534200 4 6 0 0.505201 -2.026490 0.572150 5 6 0 1.446134 0.074402 -0.361877 6 1 0 1.316980 -1.858217 -1.432531 7 1 0 -0.860184 0.653407 2.182389 8 6 0 0.708433 0.855783 0.665971 9 6 0 0.911313 2.164468 0.879871 10 6 0 2.475386 0.551908 -1.073944 11 1 0 2.863615 1.554872 -0.960312 12 1 0 3.002061 -0.023938 -1.821360 13 1 0 1.620141 2.759190 0.323588 14 1 0 0.372712 2.734616 1.622545 15 16 0 -1.624541 0.018507 -0.447468 16 8 0 -0.724020 -0.843724 -1.229557 17 1 0 0.493895 -3.110487 0.589939 18 1 0 -0.643810 -1.818453 2.394387 19 8 0 -2.006251 1.380297 -0.626315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160668 1.0966286 0.9233198 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4811560945 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998439 0.007350 -0.003477 0.055250 Ang= 6.40 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) = 0.964096048386E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241633 0.000107469 0.000287621 2 6 0.000095376 -0.000293235 -0.000297018 3 6 -0.000036865 0.000107039 0.000168531 4 6 0.000247451 0.000120738 -0.000015771 5 6 -0.000129966 -0.000219800 0.000283456 6 1 0.000039458 0.000017700 0.000038230 7 1 -0.000167786 0.000047170 -0.000138177 8 6 -0.000146025 -0.000207157 -0.000085428 9 6 0.000290936 0.000010561 0.000349927 10 6 -0.000195535 0.000113486 -0.000405865 11 1 0.000019460 -0.000004459 -0.000015294 12 1 0.000010919 0.000003860 0.000004440 13 1 -0.000000608 0.000024231 0.000003047 14 1 -0.000019055 0.000004916 -0.000005653 15 16 -0.000060441 -0.000110049 -0.000438662 16 8 -0.000119600 0.000106260 0.000360377 17 1 -0.000014805 -0.000023294 -0.000021875 18 1 -0.000081852 -0.000011067 -0.000021389 19 8 0.000027305 0.000205631 -0.000050497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438662 RMS 0.000165738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994855 RMS 0.000178193 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05280 0.00191 0.01038 0.01136 0.01320 Eigenvalues --- 0.01676 0.01809 0.01925 0.01991 0.02134 Eigenvalues --- 0.02463 0.02889 0.04065 0.04414 0.04566 Eigenvalues --- 0.05044 0.06694 0.07842 0.08372 0.08541 Eigenvalues --- 0.08595 0.10204 0.10450 0.10683 0.10804 Eigenvalues --- 0.10917 0.13740 0.14639 0.14867 0.15726 Eigenvalues --- 0.17962 0.20250 0.26023 0.26398 0.26847 Eigenvalues --- 0.26903 0.27273 0.27933 0.28014 0.28070 Eigenvalues --- 0.31253 0.36975 0.37427 0.39295 0.45792 Eigenvalues --- 0.50316 0.57413 0.61290 0.72640 0.75616 Eigenvalues --- 0.77268 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.77575 -0.20012 0.19463 -0.18547 -0.17350 D19 D4 D10 D14 R2 1 0.16463 0.16218 -0.16142 -0.13963 0.13766 RFO step: Lambda0=4.635632160D-07 Lambda=-2.40060612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07404503 RMS(Int)= 0.00111077 Iteration 2 RMS(Cart)= 0.00194840 RMS(Int)= 0.00023769 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00023769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62134 -0.00024 0.00000 -0.00069 -0.00060 2.62074 R2 2.66456 -0.00014 0.00000 0.00032 0.00055 2.66511 R3 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06059 R4 2.06054 0.00001 0.00000 0.00021 0.00021 2.06074 R5 2.79500 -0.00011 0.00000 0.00056 0.00044 2.79544 R6 2.63303 -0.00011 0.00000 -0.00187 -0.00174 2.63129 R7 2.81253 -0.00027 0.00000 -0.00181 -0.00188 2.81065 R8 2.06277 -0.00003 0.00000 0.00022 0.00022 2.06299 R9 3.61415 0.00023 0.00000 0.01416 0.01416 3.62831 R10 2.04884 0.00002 0.00000 0.00066 0.00066 2.04950 R11 2.81006 -0.00005 0.00000 -0.00003 -0.00026 2.80981 R12 2.53139 0.00015 0.00000 0.00106 0.00106 2.53246 R13 2.53503 0.00014 0.00000 0.00003 0.00003 2.53506 R14 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R15 2.04119 0.00001 0.00000 -0.00022 -0.00022 2.04097 R16 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R17 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R18 2.78120 -0.00020 0.00000 -0.00213 -0.00213 2.77907 R19 2.69388 0.00019 0.00000 0.00175 0.00175 2.69563 A1 2.09155 -0.00015 0.00000 -0.00340 -0.00366 2.08788 A2 2.10185 0.00007 0.00000 0.00194 0.00206 2.10390 A3 2.08284 0.00007 0.00000 0.00094 0.00108 2.08392 A4 2.10034 -0.00003 0.00000 0.00205 0.00230 2.10264 A5 2.09520 0.00007 0.00000 -0.00768 -0.00835 2.08685 A6 2.02822 -0.00005 0.00000 0.00076 0.00107 2.02929 A7 2.07811 0.00004 0.00000 0.00850 0.00806 2.08617 A8 2.11432 -0.00012 0.00000 -0.00368 -0.00351 2.11081 A9 1.67548 0.00048 0.00000 0.00480 0.00490 1.68038 A10 2.04764 0.00006 0.00000 -0.00073 -0.00055 2.04709 A11 1.64684 -0.00023 0.00000 -0.01942 -0.01943 1.62741 A12 1.66357 -0.00018 0.00000 0.00103 0.00099 1.66456 A13 2.05781 0.00007 0.00000 0.00095 0.00074 2.05855 A14 2.10227 -0.00003 0.00000 -0.00073 -0.00062 2.10165 A15 2.11211 -0.00005 0.00000 -0.00114 -0.00105 2.11106 A16 2.00892 -0.00010 0.00000 0.00133 0.00022 2.00914 A17 2.10708 -0.00008 0.00000 -0.00105 -0.00058 2.10650 A18 2.16674 0.00018 0.00000 0.00027 0.00074 2.16748 A19 2.01135 0.00000 0.00000 0.00092 -0.00022 2.01113 A20 2.12129 -0.00012 0.00000 -0.00367 -0.00315 2.11814 A21 2.15054 0.00013 0.00000 0.00271 0.00323 2.15376 A22 2.15860 0.00003 0.00000 0.00047 0.00047 2.15907 A23 2.15215 -0.00002 0.00000 -0.00039 -0.00039 2.15177 A24 1.97239 -0.00001 0.00000 -0.00008 -0.00008 1.97231 A25 2.15384 0.00003 0.00000 0.00049 0.00049 2.15432 A26 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A27 1.97353 -0.00002 0.00000 -0.00014 -0.00014 1.97339 A28 2.28740 -0.00019 0.00000 -0.00764 -0.00764 2.27976 A29 2.09955 0.00099 0.00000 -0.00075 -0.00075 2.09880 D1 3.04163 -0.00008 0.00000 -0.00435 -0.00420 3.03743 D2 -0.47710 -0.00013 0.00000 -0.01904 -0.01882 -0.49592 D3 0.02734 0.00003 0.00000 0.00035 0.00040 0.02774 D4 2.79180 -0.00002 0.00000 -0.01434 -0.01422 2.77758 D5 -0.00764 0.00000 0.00000 -0.01753 -0.01750 -0.02514 D6 -2.99203 0.00007 0.00000 -0.01091 -0.01098 -3.00301 D7 3.00804 -0.00011 0.00000 -0.02210 -0.02197 2.98607 D8 0.02365 -0.00004 0.00000 -0.01548 -0.01545 0.00820 D9 0.40856 0.00020 0.00000 0.07726 0.07726 0.48581 D10 -2.73021 0.00026 0.00000 0.09274 0.09269 -2.63752 D11 -3.09513 0.00016 0.00000 0.06352 0.06360 -3.03154 D12 0.04928 0.00021 0.00000 0.07900 0.07903 0.12831 D13 0.53871 0.00010 0.00000 -0.00163 -0.00179 0.53692 D14 -2.76102 0.00003 0.00000 -0.00825 -0.00831 -2.76932 D15 -2.92239 0.00003 0.00000 0.01304 0.01293 -2.90947 D16 0.06107 -0.00004 0.00000 0.00642 0.00641 0.06748 D17 -1.17841 0.00009 0.00000 0.01652 0.01644 -1.16198 D18 1.80505 0.00002 0.00000 0.00990 0.00992 1.81497 D19 -0.57240 0.00000 0.00000 0.06073 0.06079 -0.51162 D20 2.53824 0.00002 0.00000 0.07965 0.07970 2.61794 D21 2.87660 0.00010 0.00000 0.04724 0.04722 2.92381 D22 -0.29594 0.00012 0.00000 0.06616 0.06613 -0.22981 D23 1.16136 0.00042 0.00000 0.05654 0.05648 1.21784 D24 -2.01118 0.00045 0.00000 0.07545 0.07539 -1.93579 D25 1.09258 0.00031 0.00000 0.02355 0.02333 1.11592 D26 -0.99942 0.00024 0.00000 0.01740 0.01763 -0.98179 D27 -3.05882 0.00024 0.00000 0.02083 0.02081 -3.03801 D28 0.09929 -0.00009 0.00000 -0.09342 -0.09341 0.00588 D29 -3.04518 -0.00015 0.00000 -0.10920 -0.10921 3.12880 D30 -3.01016 -0.00011 0.00000 -0.11304 -0.11305 -3.12321 D31 0.12856 -0.00017 0.00000 -0.12882 -0.12885 -0.00029 D32 -3.10520 -0.00001 0.00000 -0.01640 -0.01639 -3.12158 D33 0.03800 -0.00002 0.00000 -0.01616 -0.01615 0.02185 D34 0.00253 0.00002 0.00000 0.00432 0.00431 0.00684 D35 -3.13746 0.00000 0.00000 0.00455 0.00455 -3.13291 D36 -3.13924 -0.00003 0.00000 -0.01302 -0.01302 3.13093 D37 -0.00876 -0.00005 0.00000 -0.01281 -0.01281 -0.02157 D38 0.00540 0.00004 0.00000 0.00372 0.00371 0.00912 D39 3.13588 0.00002 0.00000 0.00393 0.00393 3.13981 D40 1.87961 -0.00010 0.00000 -0.02919 -0.02919 1.85043 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.206519 0.001800 NO RMS Displacement 0.074121 0.001200 NO Predicted change in Energy=-1.326745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126961 -1.310895 1.576084 2 6 0 -0.267805 0.063545 1.456108 3 6 0 0.982293 -1.333599 -0.554045 4 6 0 0.526553 -2.036241 0.558352 5 6 0 1.412734 0.081859 -0.401201 6 1 0 1.296788 -1.857497 -1.458704 7 1 0 -0.853690 0.625096 2.184522 8 6 0 0.731006 0.835079 0.684495 9 6 0 1.001185 2.116171 0.976757 10 6 0 2.360357 0.598271 -1.195714 11 1 0 2.719323 1.615012 -1.111796 12 1 0 2.843223 0.042735 -1.986876 13 1 0 1.728584 2.711299 0.445505 14 1 0 0.503693 2.662018 1.764811 15 16 0 -1.629430 0.029678 -0.432761 16 8 0 -0.751639 -0.848476 -1.220834 17 1 0 0.532187 -3.120662 0.573967 18 1 0 -0.621120 -1.850100 2.384836 19 8 0 -1.979185 1.400325 -0.616619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386837 0.000000 3 C 2.401751 2.748722 0.000000 4 C 1.410314 2.417865 1.392419 0.000000 5 C 2.867068 2.504824 1.487333 2.488454 0.000000 6 H 3.396435 3.825504 1.091688 2.166500 2.211980 7 H 2.155550 1.090499 3.834980 3.410603 3.481055 8 C 2.477144 1.479282 2.510038 2.881352 1.486886 9 C 3.657416 2.460363 3.774205 4.200340 2.491298 10 C 4.185036 3.771647 2.458235 3.657900 1.340120 11 H 4.887429 4.233688 3.467372 4.574853 2.136043 12 H 4.832079 4.640373 2.722197 4.020856 2.135929 13 H 4.571575 3.466624 4.232877 4.898647 2.780400 14 H 4.027081 2.728107 4.644471 4.850743 3.489296 15 S 2.844293 2.328732 2.948615 3.146202 3.042775 16 O 2.902895 2.869128 1.920019 2.492000 2.494360 17 H 2.171167 3.399608 2.160695 1.084548 3.461568 18 H 1.090419 2.156248 3.387437 2.165143 3.953609 19 O 3.948341 3.001999 4.030956 4.412399 3.645528 6 7 8 9 10 6 H 0.000000 7 H 4.905193 0.000000 8 C 3.487603 2.192130 0.000000 9 C 4.669999 2.668812 1.341495 0.000000 10 C 2.689078 4.664419 2.499209 2.978422 0.000000 11 H 3.768590 4.961055 2.790764 2.750493 1.081509 12 H 2.506254 5.604183 3.496497 4.058985 1.080609 13 H 4.968536 3.747607 2.138335 1.079590 2.749113 14 H 5.607679 2.483484 2.134587 1.080036 4.058443 15 S 3.629977 2.794005 2.732872 3.641473 4.101682 16 O 2.295813 3.711910 2.943276 4.085453 3.431942 17 H 2.512360 4.306419 3.962276 5.273198 4.506044 18 H 4.295488 2.494156 3.453924 4.510639 5.263464 19 O 4.696223 3.116746 3.059009 3.454546 4.450873 11 12 13 14 15 11 H 0.000000 12 H 1.803655 0.000000 13 H 2.146764 3.778906 0.000000 14 H 3.778903 5.138988 1.800932 0.000000 15 S 4.678250 4.734983 4.386194 4.038409 0.000000 16 O 4.257727 3.782078 4.647600 4.776348 1.470622 17 H 5.481968 4.680372 5.954799 5.904093 3.951041 18 H 5.949117 5.890361 5.485296 4.691359 3.533992 19 O 4.729404 5.193869 4.073611 3.664390 1.426467 16 17 18 19 16 O 0.000000 17 H 3.167389 0.000000 18 H 3.744481 2.494732 0.000000 19 O 2.632309 5.306959 4.627995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191798 -1.294434 1.583733 2 6 0 -0.264770 0.084772 1.458102 3 6 0 0.916631 -1.380318 -0.545214 4 6 0 0.426026 -2.055171 0.569555 5 6 0 1.416060 0.012863 -0.397642 6 1 0 1.205668 -1.922719 -1.447457 7 1 0 -0.822881 0.677413 2.183688 8 6 0 0.771375 0.803105 0.684361 9 6 0 1.104020 2.070533 0.971736 10 6 0 2.388548 0.478810 -1.193306 11 1 0 2.797028 1.476997 -1.113127 12 1 0 2.844109 -0.103011 -1.981764 13 1 0 1.860220 2.627000 0.438800 14 1 0 0.633376 2.643384 1.757110 15 16 0 -1.624963 0.110252 -0.431930 16 8 0 -0.790827 -0.813206 -1.215621 17 1 0 0.378298 -3.138485 0.589532 18 1 0 -0.712503 -1.805393 2.394167 19 8 0 -1.906731 1.495686 -0.621630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940246 1.0989137 0.9363328 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4700091755 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.006543 -0.010750 0.026622 Ang= -3.37 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) = 0.954979021395E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318629 0.000118903 -0.000242781 2 6 -0.000114958 0.000334226 0.000487343 3 6 0.000486409 -0.000226833 0.000053420 4 6 -0.000429526 -0.000155030 -0.000401393 5 6 0.000223747 0.000212546 -0.000160364 6 1 0.000151133 0.000044014 -0.000006969 7 1 0.000101594 -0.000024751 0.000073043 8 6 0.000077202 0.000335733 0.000014123 9 6 -0.000070606 -0.000127650 -0.000195129 10 6 -0.000104852 0.000033190 0.000178029 11 1 -0.000044164 0.000011562 0.000008439 12 1 -0.000001269 -0.000013466 0.000008318 13 1 0.000015464 -0.000043242 0.000007622 14 1 0.000017485 -0.000005952 -0.000000196 15 16 0.000163373 0.000207159 0.000072338 16 8 -0.000305635 -0.000445771 -0.000134088 17 1 -0.000025518 0.000040157 0.000022383 18 1 0.000063256 0.000008994 -0.000005214 19 8 0.000115494 -0.000303790 0.000221076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487343 RMS 0.000193440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422514 RMS 0.000251145 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06122 0.00224 0.01033 0.01154 0.01396 Eigenvalues --- 0.01673 0.01808 0.01928 0.01978 0.02146 Eigenvalues --- 0.02403 0.02882 0.04054 0.04418 0.04567 Eigenvalues --- 0.05042 0.06694 0.07861 0.08394 0.08542 Eigenvalues --- 0.08595 0.10203 0.10443 0.10683 0.10804 Eigenvalues --- 0.10913 0.13751 0.14671 0.14872 0.15764 Eigenvalues --- 0.17980 0.20596 0.26025 0.26404 0.26847 Eigenvalues --- 0.26903 0.27276 0.27933 0.28016 0.28075 Eigenvalues --- 0.31196 0.36969 0.37462 0.39324 0.45786 Eigenvalues --- 0.50333 0.57430 0.61442 0.72749 0.75620 Eigenvalues --- 0.77288 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.77244 -0.19712 0.18941 -0.18898 -0.17400 D19 D10 D4 D14 R2 1 0.16614 -0.16222 0.15968 -0.14217 0.13787 RFO step: Lambda0=6.735105911D-08 Lambda=-2.85572437D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754757 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62074 0.00022 0.00000 0.00074 0.00074 2.62148 R2 2.66511 0.00042 0.00000 -0.00046 -0.00046 2.66465 R3 2.06059 -0.00004 0.00000 0.00002 0.00002 2.06061 R4 2.06074 -0.00002 0.00000 -0.00011 -0.00011 2.06064 R5 2.79544 0.00013 0.00000 0.00024 0.00024 2.79568 R6 2.63129 -0.00009 0.00000 0.00077 0.00077 2.63207 R7 2.81065 0.00040 0.00000 0.00069 0.00069 2.81135 R8 2.06299 0.00003 0.00000 0.00004 0.00004 2.06303 R9 3.62831 -0.00017 0.00000 -0.00497 -0.00497 3.62334 R10 2.04950 -0.00004 0.00000 -0.00022 -0.00022 2.04928 R11 2.80981 0.00009 0.00000 0.00015 0.00014 2.80995 R12 2.53246 -0.00021 0.00000 -0.00026 -0.00026 2.53220 R13 2.53506 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R14 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R15 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R16 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R17 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R18 2.77907 -0.00007 0.00000 0.00146 0.00146 2.78053 R19 2.69563 -0.00035 0.00000 -0.00032 -0.00032 2.69531 A1 2.08788 0.00028 0.00000 0.00150 0.00149 2.08937 A2 2.10390 -0.00012 0.00000 -0.00079 -0.00079 2.10311 A3 2.08392 -0.00014 0.00000 -0.00044 -0.00044 2.08348 A4 2.10264 0.00009 0.00000 -0.00044 -0.00043 2.10221 A5 2.08685 -0.00015 0.00000 0.00110 0.00109 2.08794 A6 2.02929 0.00010 0.00000 -0.00027 -0.00027 2.02903 A7 2.08617 -0.00006 0.00000 -0.00002 -0.00002 2.08615 A8 2.11081 0.00023 0.00000 0.00081 0.00082 2.11163 A9 1.68038 -0.00087 0.00000 -0.00698 -0.00698 1.67340 A10 2.04709 -0.00013 0.00000 -0.00132 -0.00132 2.04577 A11 1.62741 0.00047 0.00000 0.00589 0.00589 1.63330 A12 1.66456 0.00025 0.00000 0.00308 0.00308 1.66764 A13 2.05855 -0.00011 0.00000 0.00000 0.00000 2.05855 A14 2.10165 0.00005 0.00000 0.00012 0.00012 2.10177 A15 2.11106 0.00007 0.00000 0.00018 0.00018 2.11124 A16 2.00914 0.00022 0.00000 0.00094 0.00093 2.01007 A17 2.10650 0.00008 0.00000 0.00017 0.00018 2.10667 A18 2.16748 -0.00030 0.00000 -0.00112 -0.00112 2.16636 A19 2.01113 0.00000 0.00000 0.00025 0.00023 2.01136 A20 2.11814 0.00018 0.00000 0.00074 0.00074 2.11889 A21 2.15376 -0.00018 0.00000 -0.00095 -0.00094 2.15282 A22 2.15907 -0.00005 0.00000 -0.00022 -0.00022 2.15885 A23 2.15177 0.00003 0.00000 0.00014 0.00014 2.15191 A24 1.97231 0.00002 0.00000 0.00008 0.00008 1.97239 A25 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A26 2.15548 0.00001 0.00000 0.00014 0.00014 2.15562 A27 1.97339 0.00003 0.00000 0.00016 0.00016 1.97355 A28 2.27976 0.00034 0.00000 0.00157 0.00157 2.28132 A29 2.09880 -0.00142 0.00000 -0.00284 -0.00284 2.09596 D1 3.03743 0.00013 0.00000 0.00326 0.00326 3.04069 D2 -0.49592 0.00024 0.00000 0.00433 0.00433 -0.49159 D3 0.02774 -0.00005 0.00000 0.00099 0.00099 0.02873 D4 2.77758 0.00005 0.00000 0.00206 0.00206 2.77964 D5 -0.02514 -0.00008 0.00000 0.00249 0.00249 -0.02265 D6 -3.00301 -0.00019 0.00000 0.00043 0.00043 -3.00257 D7 2.98607 0.00010 0.00000 0.00471 0.00471 2.99078 D8 0.00820 0.00000 0.00000 0.00265 0.00265 0.01085 D9 0.48581 -0.00018 0.00000 -0.01003 -0.01003 0.47578 D10 -2.63752 -0.00021 0.00000 -0.01215 -0.01215 -2.64967 D11 -3.03154 -0.00008 0.00000 -0.00906 -0.00906 -3.04060 D12 0.12831 -0.00011 0.00000 -0.01118 -0.01117 0.11714 D13 0.53692 -0.00022 0.00000 -0.00402 -0.00402 0.53289 D14 -2.76932 -0.00012 0.00000 -0.00196 -0.00196 -2.77128 D15 -2.90947 -0.00005 0.00000 -0.00623 -0.00623 -2.91570 D16 0.06748 0.00005 0.00000 -0.00417 -0.00417 0.06331 D17 -1.16198 -0.00025 0.00000 -0.00679 -0.00679 -1.16877 D18 1.81497 -0.00015 0.00000 -0.00473 -0.00473 1.81024 D19 -0.51162 0.00025 0.00000 -0.00189 -0.00189 -0.51351 D20 2.61794 0.00024 0.00000 -0.00258 -0.00258 2.61537 D21 2.92381 0.00002 0.00000 -0.00012 -0.00012 2.92369 D22 -0.22981 0.00001 0.00000 -0.00080 -0.00081 -0.23062 D23 1.21784 -0.00049 0.00000 -0.00655 -0.00655 1.21129 D24 -1.93579 -0.00050 0.00000 -0.00723 -0.00723 -1.94302 D25 1.11592 -0.00027 0.00000 0.00517 0.00516 1.12108 D26 -0.98179 -0.00018 0.00000 0.00515 0.00517 -0.97662 D27 -3.03801 -0.00015 0.00000 0.00533 0.00532 -3.03269 D28 0.00588 -0.00014 0.00000 0.00823 0.00824 0.01411 D29 3.12880 -0.00010 0.00000 0.01041 0.01042 3.13921 D30 -3.12321 -0.00014 0.00000 0.00894 0.00894 -3.11427 D31 -0.00029 -0.00010 0.00000 0.01112 0.01112 0.01083 D32 -3.12158 -0.00002 0.00000 -0.00006 -0.00006 -3.12164 D33 0.02185 0.00000 0.00000 0.00015 0.00015 0.02200 D34 0.00684 -0.00003 0.00000 -0.00079 -0.00079 0.00605 D35 -3.13291 -0.00001 0.00000 -0.00059 -0.00059 -3.13350 D36 3.13093 0.00000 0.00000 0.00110 0.00110 3.13202 D37 -0.02157 0.00003 0.00000 0.00149 0.00149 -0.02008 D38 0.00912 -0.00004 0.00000 -0.00121 -0.00121 0.00791 D39 3.13981 -0.00001 0.00000 -0.00081 -0.00081 3.13900 D40 1.85043 -0.00027 0.00000 -0.00663 -0.00663 1.84379 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.023164 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-1.426553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127911 -1.311524 1.573392 2 6 0 -0.265026 0.064129 1.458568 3 6 0 0.980578 -1.332539 -0.557309 4 6 0 0.521262 -2.036751 0.553136 5 6 0 1.413937 0.081997 -0.400653 6 1 0 1.297614 -1.854533 -1.462208 7 1 0 -0.845525 0.624713 2.191936 8 6 0 0.730883 0.836275 0.683580 9 6 0 0.996555 2.119636 0.969412 10 6 0 2.366010 0.597345 -1.190288 11 1 0 2.726754 1.613233 -1.103092 12 1 0 2.850920 0.042037 -1.980377 13 1 0 1.721162 2.714774 0.434351 14 1 0 0.498245 2.667380 1.755635 15 16 0 -1.628556 0.025898 -0.425636 16 8 0 -0.754635 -0.853764 -1.217759 17 1 0 0.522751 -3.121104 0.565937 18 1 0 -0.620803 -1.851188 2.382622 19 8 0 -1.976119 1.397607 -0.604361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.401890 2.750631 0.000000 4 C 1.410071 2.419039 1.392829 0.000000 5 C 2.866365 2.505182 1.487701 2.489111 0.000000 6 H 3.397329 3.828059 1.091710 2.167380 2.211465 7 H 2.155593 1.090441 3.837165 3.411328 3.481555 8 C 2.478373 1.479409 2.511157 2.883614 1.486962 9 C 3.660885 2.460888 3.774738 4.204134 2.490634 10 C 4.183462 3.771354 2.458564 3.658016 1.339982 11 H 4.885375 4.232325 3.467648 4.574895 2.135789 12 H 4.830614 4.640684 2.722638 4.020864 2.135894 13 H 4.574665 3.466971 4.232328 4.902128 2.779052 14 H 4.031992 2.729056 4.645612 4.855448 3.488878 15 S 2.834915 2.326133 2.944532 3.135957 3.043112 16 O 2.897042 2.871406 1.917390 2.482628 2.499203 17 H 2.170923 3.400455 2.161076 1.084430 3.462422 18 H 1.090428 2.156129 3.387715 2.164662 3.952719 19 O 3.936733 2.993606 4.024670 4.401309 3.642088 6 7 8 9 10 6 H 0.000000 7 H 4.908408 0.000000 8 C 3.487984 2.192022 0.000000 9 C 4.668772 2.668823 1.341379 0.000000 10 C 2.688329 4.664134 2.498421 2.976085 0.000000 11 H 3.767864 4.959391 2.789151 2.746873 1.081558 12 H 2.505640 5.604588 3.496003 4.056642 1.080622 13 H 4.965369 3.747712 2.138113 1.079600 2.745685 14 H 5.607245 2.483659 2.134565 1.080038 4.056113 15 S 3.629459 2.797034 2.730205 3.636083 4.107043 16 O 2.296305 3.717550 2.945859 4.085523 3.441642 17 H 2.513560 4.306646 3.964594 5.277560 4.506528 18 H 4.296865 2.493381 3.454888 4.514471 5.261373 19 O 4.693574 3.113661 3.049876 3.440186 4.453966 11 12 13 14 15 11 H 0.000000 12 H 1.803802 0.000000 13 H 2.142041 3.775021 0.000000 14 H 3.774891 5.136661 1.800990 0.000000 15 S 4.684795 4.741643 4.380666 4.032202 0.000000 16 O 4.268406 3.792633 4.646881 4.775902 1.471395 17 H 5.482448 4.680763 5.959108 5.909528 3.938903 18 H 5.946306 5.888371 5.488949 4.697109 3.524958 19 O 4.734157 5.199162 4.060017 3.647517 1.426298 16 17 18 19 16 O 0.000000 17 H 3.155015 0.000000 18 H 3.738383 2.494142 0.000000 19 O 2.633809 5.294591 4.616667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216937 -1.281486 1.586279 2 6 0 -0.269994 0.098639 1.456485 3 6 0 0.903039 -1.391790 -0.535646 4 6 0 0.394364 -2.055262 0.578369 5 6 0 1.419863 -0.004364 -0.390054 6 1 0 1.194279 -1.941478 -1.432781 7 1 0 -0.820690 0.700910 2.179719 8 6 0 0.776051 0.801127 0.681276 9 6 0 1.116686 2.069095 0.956092 10 6 0 2.406761 0.444294 -1.177640 11 1 0 2.827532 1.437459 -1.098014 12 1 0 2.862756 -0.147550 -1.958366 13 1 0 1.879584 2.613792 0.420529 14 1 0 0.646885 2.654154 1.732928 15 16 0 -1.620223 0.122734 -0.437505 16 8 0 -0.795492 -0.816321 -1.214034 17 1 0 0.330332 -3.137538 0.602168 18 1 0 -0.747104 -1.781879 2.397180 19 8 0 -1.883134 1.510929 -0.632748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957854 1.1015849 0.9362651 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5575052568 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003127 0.002510 0.005423 Ang= 0.77 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) = 0.953555786373E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027363 -0.000076703 -0.000017173 2 6 -0.000023723 0.000026977 -0.000029912 3 6 0.000013075 0.000026610 -0.000076314 4 6 -0.000089059 -0.000009863 0.000091531 5 6 0.000005033 0.000022061 -0.000021636 6 1 0.000030614 -0.000021843 0.000014062 7 1 0.000007072 -0.000002816 0.000003607 8 6 0.000025047 -0.000006605 0.000030537 9 6 -0.000012306 0.000000036 -0.000015120 10 6 -0.000013002 0.000003264 -0.000000876 11 1 -0.000003670 0.000002308 -0.000000537 12 1 0.000000556 -0.000000713 0.000000578 13 1 0.000000496 -0.000001568 0.000000210 14 1 0.000001306 -0.000000175 -0.000000130 15 16 -0.000064034 0.000071954 0.000099096 16 8 0.000090673 -0.000043137 -0.000075800 17 1 0.000006426 -0.000000211 0.000006703 18 1 0.000009256 0.000000687 0.000004397 19 8 -0.000011123 0.000009740 -0.000013225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099096 RMS 0.000035685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139707 RMS 0.000022793 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05822 0.00214 0.01031 0.01157 0.01284 Eigenvalues --- 0.01667 0.01805 0.01923 0.01973 0.02116 Eigenvalues --- 0.02404 0.02886 0.04043 0.04417 0.04563 Eigenvalues --- 0.05066 0.06700 0.07867 0.08389 0.08542 Eigenvalues --- 0.08596 0.10203 0.10443 0.10683 0.10804 Eigenvalues --- 0.10914 0.13757 0.14676 0.14874 0.15783 Eigenvalues --- 0.17978 0.20801 0.26026 0.26403 0.26847 Eigenvalues --- 0.26902 0.27275 0.27933 0.28019 0.28078 Eigenvalues --- 0.31031 0.36966 0.37472 0.39323 0.45782 Eigenvalues --- 0.50342 0.57439 0.61517 0.72785 0.75621 Eigenvalues --- 0.77293 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D13 R18 1 0.77786 -0.19036 0.18932 -0.17817 -0.17568 D4 D19 D10 D14 R2 1 0.16295 0.16221 -0.14427 -0.13967 0.13861 RFO step: Lambda0=5.295289297D-08 Lambda=-3.39244210D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062996 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00004 0.00000 0.00002 0.00002 2.62151 R2 2.66465 -0.00006 0.00000 -0.00011 -0.00011 2.66453 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R5 2.79568 0.00001 0.00000 -0.00001 -0.00001 2.79567 R6 2.63207 0.00009 0.00000 0.00009 0.00009 2.63215 R7 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81134 R8 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R9 3.62334 -0.00001 0.00000 0.00052 0.00052 3.62387 R10 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R12 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R13 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78053 0.00014 0.00000 0.00024 0.00024 2.78077 R19 2.69531 0.00001 0.00000 0.00002 0.00002 2.69534 A1 2.08937 -0.00001 0.00000 -0.00005 -0.00005 2.08932 A2 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A3 2.08348 0.00001 0.00000 0.00007 0.00007 2.08355 A4 2.10221 -0.00001 0.00000 -0.00009 -0.00009 2.10211 A5 2.08794 0.00002 0.00000 0.00009 0.00009 2.08802 A6 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02898 A7 2.08615 0.00001 0.00000 0.00022 0.00022 2.08637 A8 2.11163 -0.00002 0.00000 -0.00027 -0.00027 2.11136 A9 1.67340 0.00002 0.00000 0.00000 0.00000 1.67340 A10 2.04577 0.00001 0.00000 0.00001 0.00001 2.04579 A11 1.63330 -0.00005 0.00000 -0.00075 -0.00075 1.63255 A12 1.66764 0.00003 0.00000 0.00085 0.00085 1.66850 A13 2.05855 0.00001 0.00000 0.00015 0.00015 2.05870 A14 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A15 2.11124 0.00000 0.00000 -0.00007 -0.00007 2.11117 A16 2.01007 -0.00002 0.00000 -0.00001 -0.00001 2.01006 A17 2.10667 0.00002 0.00000 0.00006 0.00007 2.10674 A18 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A19 2.01136 0.00001 0.00000 0.00007 0.00007 2.01143 A20 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A21 2.15282 -0.00001 0.00000 -0.00007 -0.00007 2.15275 A22 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A23 2.15191 0.00000 0.00000 0.00003 0.00003 2.15194 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A25 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A26 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28132 -0.00001 0.00000 -0.00021 -0.00021 2.28111 A29 2.09596 -0.00001 0.00000 0.00003 0.00003 2.09599 D1 3.04069 0.00000 0.00000 0.00027 0.00028 3.04097 D2 -0.49159 -0.00001 0.00000 0.00010 0.00010 -0.49148 D3 0.02873 0.00000 0.00000 0.00006 0.00006 0.02880 D4 2.77964 0.00000 0.00000 -0.00011 -0.00011 2.77953 D5 -0.02265 0.00002 0.00000 0.00035 0.00035 -0.02230 D6 -3.00257 0.00001 0.00000 -0.00011 -0.00011 -3.00268 D7 2.99078 0.00001 0.00000 0.00055 0.00055 2.99133 D8 0.01085 0.00000 0.00000 0.00010 0.00010 0.01095 D9 0.47578 0.00000 0.00000 0.00003 0.00003 0.47582 D10 -2.64967 0.00000 0.00000 -0.00051 -0.00051 -2.65017 D11 -3.04060 0.00000 0.00000 -0.00014 -0.00014 -3.04074 D12 0.11714 -0.00001 0.00000 -0.00068 -0.00068 0.11646 D13 0.53289 -0.00001 0.00000 -0.00088 -0.00088 0.53201 D14 -2.77128 -0.00001 0.00000 -0.00042 -0.00042 -2.77170 D15 -2.91570 -0.00001 0.00000 -0.00100 -0.00100 -2.91670 D16 0.06331 0.00000 0.00000 -0.00054 -0.00054 0.06277 D17 -1.16877 0.00003 0.00000 -0.00005 -0.00005 -1.16882 D18 1.81024 0.00004 0.00000 0.00041 0.00041 1.81065 D19 -0.51351 0.00001 0.00000 0.00100 0.00100 -0.51250 D20 2.61537 0.00001 0.00000 0.00142 0.00142 2.61679 D21 2.92369 0.00001 0.00000 0.00117 0.00117 2.92486 D22 -0.23062 0.00001 0.00000 0.00159 0.00159 -0.22903 D23 1.21129 0.00000 0.00000 0.00060 0.00060 1.21189 D24 -1.94302 0.00001 0.00000 0.00101 0.00101 -1.94200 D25 1.12108 0.00001 0.00000 -0.00051 -0.00051 1.12057 D26 -0.97662 0.00000 0.00000 -0.00062 -0.00062 -0.97725 D27 -3.03269 0.00000 0.00000 -0.00063 -0.00063 -3.03333 D28 0.01411 0.00000 0.00000 -0.00053 -0.00053 0.01358 D29 3.13921 0.00001 0.00000 0.00002 0.00002 3.13924 D30 -3.11427 0.00000 0.00000 -0.00096 -0.00096 -3.11523 D31 0.01083 0.00001 0.00000 -0.00041 -0.00041 0.01042 D32 -3.12164 0.00000 0.00000 -0.00041 -0.00041 -3.12205 D33 0.02200 0.00000 0.00000 -0.00036 -0.00036 0.02164 D34 0.00605 0.00000 0.00000 0.00005 0.00005 0.00610 D35 -3.13350 0.00000 0.00000 0.00010 0.00010 -3.13340 D36 3.13202 0.00000 0.00000 0.00013 0.00013 3.13215 D37 -0.02008 0.00000 0.00000 0.00030 0.00030 -0.01978 D38 0.00791 0.00000 0.00000 -0.00046 -0.00046 0.00745 D39 3.13900 0.00000 0.00000 -0.00029 -0.00029 3.13871 D40 1.84379 0.00003 0.00000 0.00094 0.00094 1.84473 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.431456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128200 -1.311753 1.573477 2 6 0 -0.264980 0.063953 1.458728 3 6 0 0.981012 -1.332813 -0.556959 4 6 0 0.520935 -2.036962 0.553268 5 6 0 1.414067 0.081833 -0.400502 6 1 0 1.298891 -1.855153 -1.461365 7 1 0 -0.845260 0.624566 2.192244 8 6 0 0.731079 0.836013 0.683855 9 6 0 0.996543 2.119467 0.969466 10 6 0 2.365484 0.597569 -1.190674 11 1 0 2.725680 1.613684 -1.103820 12 1 0 2.850311 0.042401 -1.980911 13 1 0 1.721174 2.714569 0.434393 14 1 0 0.498154 2.667290 1.755581 15 16 0 -1.628117 0.026499 -0.425810 16 8 0 -0.753982 -0.853042 -1.218066 17 1 0 0.522275 -3.121324 0.566010 18 1 0 -0.621166 -1.851339 2.382708 19 8 0 -1.975805 1.398162 -0.604736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387242 0.000000 3 C 2.401989 2.750717 0.000000 4 C 1.410011 2.418959 1.392874 0.000000 5 C 2.866576 2.505246 1.487696 2.489308 0.000000 6 H 3.397372 3.828263 1.091712 2.167260 2.211472 7 H 2.155546 1.090440 3.837280 3.411227 3.481588 8 C 2.478444 1.479404 2.511154 2.883609 1.486974 9 C 3.661030 2.460885 3.774713 4.204204 2.490601 10 C 4.183837 3.771394 2.458604 3.658476 1.339981 11 H 4.885767 4.232300 3.467675 4.575375 2.135779 12 H 4.831038 4.640756 2.722707 4.021418 2.135894 13 H 4.574818 3.466963 4.232248 4.902219 2.778968 14 H 4.032153 2.729076 4.645623 4.855519 3.488865 15 S 2.835104 2.326161 2.944908 3.136063 3.042793 16 O 2.897366 2.871450 1.917667 2.482882 2.498567 17 H 2.170865 3.400397 2.161080 1.084437 3.462607 18 H 1.090424 2.156143 3.387843 2.164648 3.952921 19 O 3.937245 2.994148 4.025329 4.401678 3.642207 6 7 8 9 10 6 H 0.000000 7 H 4.908691 0.000000 8 C 3.488088 2.191983 0.000000 9 C 4.668829 2.668737 1.341380 0.000000 10 C 2.688259 4.664090 2.498398 2.975967 0.000000 11 H 3.767810 4.959234 2.789083 2.746679 1.081561 12 H 2.505503 5.604586 3.495990 4.056524 1.080622 13 H 4.965337 3.747631 2.138105 1.079601 2.745481 14 H 5.607353 2.483577 2.134578 1.080036 4.055993 15 S 3.630477 2.797276 2.729922 3.635402 4.106091 16 O 2.297327 3.717777 2.945440 4.084782 3.440362 17 H 2.513279 4.306562 3.964593 5.277651 4.507052 18 H 4.296921 2.493312 3.454928 4.514592 5.261776 19 O 4.694838 3.114431 3.050196 3.439949 4.453208 11 12 13 14 15 11 H 0.000000 12 H 1.803816 0.000000 13 H 2.141746 3.774801 0.000000 14 H 3.774669 5.136541 1.800986 0.000000 15 S 4.683417 4.740771 4.379888 4.031534 0.000000 16 O 4.266830 3.791396 4.645951 4.775264 1.471521 17 H 5.483030 4.681422 5.959222 5.909628 3.939121 18 H 5.946733 5.888852 5.489080 4.697251 3.525337 19 O 4.732810 5.198398 4.059602 3.647225 1.426310 16 17 18 19 16 O 0.000000 17 H 3.155449 0.000000 18 H 3.738958 2.494135 0.000000 19 O 2.633808 5.294979 4.617264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216286 -1.283089 1.585524 2 6 0 -0.270283 0.097106 1.456734 3 6 0 0.904644 -1.391007 -0.536131 4 6 0 0.395763 -2.055597 0.577180 5 6 0 1.419871 -0.003074 -0.389776 6 1 0 1.197270 -1.940210 -1.433116 7 1 0 -0.821367 0.698395 2.180486 8 6 0 0.775300 0.800997 0.682181 9 6 0 1.114536 2.069199 0.957649 10 6 0 2.405771 0.447455 -1.177541 11 1 0 2.825081 1.441214 -1.097568 12 1 0 2.862295 -0.143295 -1.958787 13 1 0 1.876981 2.614929 0.422490 14 1 0 0.644067 2.653380 1.734738 15 16 0 -1.619974 0.121968 -0.437664 16 8 0 -0.794098 -0.815689 -1.214904 17 1 0 0.332587 -3.137948 0.600187 18 1 0 -0.746108 -1.784440 2.396055 19 8 0 -1.884291 1.510008 -0.632192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955673 1.1016974 0.9363936 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5569008187 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000362 0.000075 -0.000418 Ang= -0.06 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) = 0.953541140586E-02 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001396 -0.000016846 -0.000003694 2 6 -0.000005199 0.000017345 -0.000008101 3 6 0.000007071 0.000004984 -0.000003906 4 6 -0.000017691 -0.000004772 0.000013252 5 6 0.000002389 0.000003510 0.000000198 6 1 -0.000004471 -0.000000321 -0.000002782 7 1 -0.000002242 0.000000097 -0.000000697 8 6 0.000002417 0.000001921 -0.000001526 9 6 0.000003016 -0.000001118 0.000002997 10 6 -0.000002218 0.000001394 -0.000001320 11 1 0.000000111 -0.000000035 -0.000000196 12 1 -0.000000150 0.000000085 -0.000000115 13 1 -0.000000621 0.000000383 -0.000000496 14 1 0.000000224 -0.000000059 0.000000124 15 16 -0.000002794 0.000004393 0.000022339 16 8 0.000014351 -0.000009429 -0.000019734 17 1 0.000004039 -0.000000583 0.000002237 18 1 0.000000903 0.000000046 0.000000465 19 8 -0.000000530 -0.000000995 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022339 RMS 0.000006782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040649 RMS 0.000006391 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06119 0.00141 0.01020 0.01103 0.01354 Eigenvalues --- 0.01672 0.01804 0.01921 0.01982 0.02082 Eigenvalues --- 0.02421 0.02895 0.04039 0.04417 0.04563 Eigenvalues --- 0.05119 0.06717 0.07867 0.08427 0.08545 Eigenvalues --- 0.08596 0.10202 0.10443 0.10683 0.10805 Eigenvalues --- 0.10914 0.13758 0.14692 0.14874 0.15795 Eigenvalues --- 0.17979 0.21029 0.26026 0.26405 0.26847 Eigenvalues --- 0.26902 0.27274 0.27933 0.28022 0.28082 Eigenvalues --- 0.30917 0.36962 0.37469 0.39320 0.45776 Eigenvalues --- 0.50347 0.57446 0.61549 0.72795 0.75621 Eigenvalues --- 0.77293 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R18 D13 1 0.78172 -0.19552 0.18918 -0.18067 -0.16651 D4 D19 R2 D10 R6 1 0.16512 0.14558 0.14181 -0.13844 -0.13286 RFO step: Lambda0=6.944314179D-09 Lambda=-4.13750594D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090556 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R2 2.66453 0.00000 0.00000 0.00002 0.00002 2.66455 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R6 2.63215 0.00001 0.00000 -0.00002 -0.00002 2.63213 R7 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62387 -0.00001 0.00000 0.00037 0.00037 3.62423 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.80997 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R13 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78077 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 A1 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08929 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.10211 0.00000 0.00000 0.00002 0.00002 2.10214 A5 2.08802 0.00000 0.00000 -0.00009 -0.00009 2.08794 A6 2.02898 0.00000 0.00000 0.00002 0.00002 2.02900 A7 2.08637 0.00000 0.00000 0.00015 0.00015 2.08652 A8 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A9 1.67340 -0.00001 0.00000 0.00001 0.00001 1.67341 A10 2.04579 0.00000 0.00000 -0.00002 -0.00002 2.04577 A11 1.63255 0.00000 0.00000 -0.00027 -0.00027 1.63229 A12 1.66850 0.00001 0.00000 -0.00008 -0.00008 1.66841 A13 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A17 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A18 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A19 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A20 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11885 A21 2.15275 0.00000 0.00000 0.00004 0.00004 2.15279 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A26 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 0.00001 0.00001 2.28112 A29 2.09599 -0.00004 0.00000 -0.00027 -0.00027 2.09571 D1 3.04097 0.00000 0.00000 -0.00004 -0.00004 3.04093 D2 -0.49148 0.00000 0.00000 -0.00016 -0.00016 -0.49164 D3 0.02880 0.00000 0.00000 -0.00004 -0.00004 0.02876 D4 2.77953 0.00000 0.00000 -0.00015 -0.00015 2.77938 D5 -0.02230 0.00000 0.00000 -0.00012 -0.00012 -0.02242 D6 -3.00268 0.00000 0.00000 -0.00022 -0.00022 -3.00290 D7 2.99133 0.00000 0.00000 -0.00012 -0.00012 2.99121 D8 0.01095 0.00000 0.00000 -0.00022 -0.00022 0.01073 D9 0.47582 0.00000 0.00000 0.00085 0.00085 0.47666 D10 -2.65017 0.00000 0.00000 0.00097 0.00097 -2.64920 D11 -3.04074 0.00000 0.00000 0.00074 0.00074 -3.04000 D12 0.11646 0.00000 0.00000 0.00086 0.00086 0.11732 D13 0.53201 0.00000 0.00000 -0.00026 -0.00026 0.53175 D14 -2.77170 0.00000 0.00000 -0.00015 -0.00015 -2.77186 D15 -2.91670 0.00000 0.00000 0.00012 0.00012 -2.91658 D16 0.06277 0.00000 0.00000 0.00022 0.00022 0.06299 D17 -1.16882 0.00000 0.00000 0.00002 0.00002 -1.16880 D18 1.81065 0.00000 0.00000 0.00013 0.00013 1.81078 D19 -0.51250 0.00000 0.00000 0.00094 0.00094 -0.51156 D20 2.61679 0.00000 0.00000 0.00128 0.00128 2.61807 D21 2.92486 0.00000 0.00000 0.00058 0.00058 2.92544 D22 -0.22903 0.00000 0.00000 0.00092 0.00092 -0.22811 D23 1.21189 -0.00001 0.00000 0.00082 0.00082 1.21271 D24 -1.94200 -0.00001 0.00000 0.00116 0.00116 -1.94085 D25 1.12057 -0.00001 0.00000 -0.00020 -0.00020 1.12036 D26 -0.97725 -0.00001 0.00000 -0.00031 -0.00031 -0.97756 D27 -3.03333 -0.00001 0.00000 -0.00024 -0.00024 -3.03357 D28 0.01358 -0.00001 0.00000 -0.00118 -0.00118 0.01240 D29 3.13924 0.00000 0.00000 -0.00131 -0.00131 3.13793 D30 -3.11523 -0.00001 0.00000 -0.00153 -0.00153 -3.11677 D31 0.01042 0.00000 0.00000 -0.00166 -0.00166 0.00876 D32 -3.12205 0.00000 0.00000 -0.00027 -0.00027 -3.12232 D33 0.02164 0.00000 0.00000 -0.00027 -0.00027 0.02137 D34 0.00610 0.00000 0.00000 0.00010 0.00010 0.00619 D35 -3.13340 0.00000 0.00000 0.00010 0.00010 -3.13330 D36 3.13215 0.00000 0.00000 -0.00015 -0.00015 3.13201 D37 -0.01978 0.00000 0.00000 -0.00011 -0.00011 -0.01989 D38 0.00745 0.00000 0.00000 -0.00001 -0.00001 0.00744 D39 3.13871 0.00000 0.00000 0.00003 0.00003 3.13873 D40 1.84473 0.00000 0.00000 0.00033 0.00033 1.84507 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002536 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.721561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128612 -1.311541 1.573483 2 6 0 -0.265343 0.064153 1.458453 3 6 0 0.981434 -1.332935 -0.556527 4 6 0 0.520992 -2.036887 0.553659 5 6 0 1.414036 0.081890 -0.400477 6 1 0 1.299604 -1.855457 -1.460728 7 1 0 -0.845982 0.624902 2.191588 8 6 0 0.731242 0.836008 0.684042 9 6 0 0.997374 2.119176 0.970306 10 6 0 2.364660 0.597973 -1.191385 11 1 0 2.724338 1.614313 -1.105018 12 1 0 2.849297 0.042877 -1.981791 13 1 0 1.722486 2.714104 0.435692 14 1 0 0.499122 2.666917 1.756563 15 16 0 -1.627831 0.026092 -0.426330 16 8 0 -0.753513 -0.853366 -1.218470 17 1 0 0.522514 -3.121248 0.566663 18 1 0 -0.621936 -1.851016 2.382569 19 8 0 -1.975784 1.397665 -0.605405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 C 2.866694 2.505245 1.487691 2.489401 0.000000 6 H 3.397364 3.828261 1.091715 2.167235 2.211456 7 H 2.155570 1.090444 3.837279 3.411239 3.481572 8 C 2.478391 1.479410 2.511160 2.883528 1.486972 9 C 3.660804 2.460866 3.774725 4.203974 2.490620 10 C 4.184154 3.771408 2.458610 3.658794 1.339986 11 H 4.886135 4.232325 3.467683 4.575719 2.135788 12 H 4.831394 4.640767 2.722710 4.021807 2.135896 13 H 4.574599 3.466951 4.232279 4.901981 2.779006 14 H 4.031835 2.729040 4.645625 4.855227 3.488876 15 S 2.834814 2.325990 2.944855 3.135873 3.042488 16 O 2.897487 2.871597 1.917862 2.483048 2.498416 17 H 2.170873 3.400410 2.161071 1.084440 3.462696 18 H 1.090423 2.156159 3.387845 2.164659 3.953056 19 O 3.936927 2.993890 4.025383 4.401530 3.641997 6 7 8 9 10 6 H 0.000000 7 H 4.908679 0.000000 8 C 3.488132 2.192007 0.000000 9 C 4.668938 2.668772 1.341377 0.000000 10 C 2.688161 4.664059 2.498388 2.975977 0.000000 11 H 3.767718 4.959206 2.789072 2.746681 1.081562 12 H 2.505340 5.604545 3.495981 4.056540 1.080623 13 H 4.965494 3.747661 2.138103 1.079602 2.745501 14 H 5.607459 2.483622 2.134574 1.080035 4.056003 15 S 3.630438 2.797026 2.730223 3.636385 4.105160 16 O 2.297425 3.717838 2.945851 4.085628 3.439494 17 H 2.513247 4.306599 3.964495 5.277354 4.507420 18 H 4.296891 2.493359 3.454878 4.514319 5.262171 19 O 4.694949 3.113966 3.050594 3.441382 4.452228 11 12 13 14 15 11 H 0.000000 12 H 1.803818 0.000000 13 H 2.141736 3.774835 0.000000 14 H 3.774679 5.136555 1.800985 0.000000 15 S 4.682353 4.739664 4.380995 4.032729 0.000000 16 O 4.265883 3.790270 4.646899 4.776223 1.471518 17 H 5.483437 4.681904 5.958894 5.909252 3.939005 18 H 5.947211 5.889307 5.488804 4.696847 3.524950 19 O 4.731564 5.197239 4.061293 3.648979 1.426308 16 17 18 19 16 O 0.000000 17 H 3.155667 0.000000 18 H 3.738998 2.494147 0.000000 19 O 2.633807 5.294886 4.616798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217796 -1.282365 1.585810 2 6 0 -0.270142 0.097866 1.456651 3 6 0 0.903164 -1.392154 -0.535746 4 6 0 0.393483 -2.055836 0.577725 5 6 0 1.419645 -0.004620 -0.390066 6 1 0 1.195140 -1.941969 -1.432570 7 1 0 -0.820636 0.700016 2.180142 8 6 0 0.776549 0.800224 0.682193 9 6 0 1.118019 2.067723 0.958121 10 6 0 2.405073 0.445064 -1.178912 11 1 0 2.825087 1.438583 -1.099636 12 1 0 2.860470 -0.146203 -1.960425 13 1 0 1.881415 2.612310 0.423151 14 1 0 0.648615 2.652433 1.735455 15 16 0 -1.619771 0.123540 -0.437569 16 8 0 -0.795061 -0.815082 -1.214876 17 1 0 0.329209 -3.138117 0.601097 18 1 0 -0.748313 -1.782894 2.396393 19 8 0 -1.882768 1.511805 -0.632269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954070 1.1016513 0.9365328 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556789585 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000100 0.000564 Ang= 0.07 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) = 0.953540835815E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004938 -0.000011236 -0.000003314 2 6 -0.000000139 -0.000001231 0.000001414 3 6 0.000007072 0.000003186 -0.000006661 4 6 -0.000005332 0.000001113 0.000011506 5 6 -0.000002309 0.000001330 -0.000005709 6 1 0.000000221 -0.000001291 -0.000000395 7 1 0.000001010 0.000000347 0.000000738 8 6 -0.000002893 0.000003248 -0.000003070 9 6 0.000000670 -0.000001412 -0.000001216 10 6 0.000002870 -0.000001250 0.000004763 11 1 -0.000000150 -0.000000042 0.000000251 12 1 -0.000000155 -0.000000027 -0.000000157 13 1 -0.000000394 -0.000000092 -0.000000346 14 1 -0.000000129 0.000000011 0.000000062 15 16 -0.000016948 0.000007811 0.000001855 16 8 0.000008760 -0.000005249 0.000000258 17 1 0.000000530 0.000000271 0.000000615 18 1 0.000000694 0.000000009 0.000000186 19 8 0.000001684 0.000004502 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016948 RMS 0.000004233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023429 RMS 0.000004184 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06456 0.00204 0.01068 0.01150 0.01307 Eigenvalues --- 0.01672 0.01792 0.01918 0.01974 0.02073 Eigenvalues --- 0.02422 0.02905 0.04016 0.04416 0.04562 Eigenvalues --- 0.05180 0.06728 0.07868 0.08481 0.08554 Eigenvalues --- 0.08596 0.10197 0.10443 0.10682 0.10805 Eigenvalues --- 0.10914 0.13764 0.14694 0.14873 0.15804 Eigenvalues --- 0.17976 0.21104 0.26026 0.26409 0.26847 Eigenvalues --- 0.26902 0.27273 0.27933 0.28023 0.28083 Eigenvalues --- 0.30900 0.36959 0.37462 0.39317 0.45770 Eigenvalues --- 0.50352 0.57450 0.61569 0.72799 0.75621 Eigenvalues --- 0.77293 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R18 D13 1 0.78444 -0.19295 0.18792 -0.18545 -0.16900 D4 D19 R2 R6 D10 1 0.16083 0.14928 0.14475 -0.13586 -0.13405 RFO step: Lambda0=1.364623692D-12 Lambda=-1.45653703D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041177 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62423 0.00001 0.00000 -0.00002 -0.00002 3.62422 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A5 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A8 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A9 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A10 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A11 1.63229 -0.00001 0.00000 0.00007 0.00007 1.63235 A12 1.66841 0.00000 0.00000 0.00001 0.00001 1.66843 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A20 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09571 0.00002 0.00000 0.00013 0.00013 2.09584 D1 3.04093 0.00000 0.00000 0.00002 0.00002 3.04095 D2 -0.49164 0.00000 0.00000 0.00007 0.00007 -0.49157 D3 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 D4 2.77938 0.00000 0.00000 0.00006 0.00006 2.77944 D5 -0.02242 0.00000 0.00000 0.00009 0.00009 -0.02233 D6 -3.00290 0.00000 0.00000 0.00007 0.00007 -3.00283 D7 2.99121 0.00000 0.00000 0.00010 0.00010 2.99131 D8 0.01073 0.00000 0.00000 0.00008 0.00008 0.01081 D9 0.47666 0.00000 0.00000 -0.00039 -0.00039 0.47627 D10 -2.64920 0.00000 0.00000 -0.00042 -0.00042 -2.64962 D11 -3.04000 0.00000 0.00000 -0.00035 -0.00035 -3.04035 D12 0.11732 0.00000 0.00000 -0.00037 -0.00037 0.11695 D13 0.53175 0.00000 0.00000 0.00006 0.00006 0.53181 D14 -2.77186 0.00000 0.00000 0.00007 0.00007 -2.77178 D15 -2.91658 0.00000 0.00000 -0.00001 -0.00001 -2.91659 D16 0.06299 0.00000 0.00000 0.00001 0.00001 0.06300 D17 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16880 D18 1.81078 0.00000 0.00000 0.00001 0.00001 1.81079 D19 -0.51156 0.00000 0.00000 -0.00037 -0.00037 -0.51193 D20 2.61807 0.00000 0.00000 -0.00055 -0.00055 2.61752 D21 2.92544 0.00000 0.00000 -0.00031 -0.00031 2.92514 D22 -0.22811 0.00000 0.00000 -0.00048 -0.00048 -0.22859 D23 1.21271 0.00000 0.00000 -0.00036 -0.00036 1.21235 D24 -1.94085 0.00000 0.00000 -0.00053 -0.00053 -1.94138 D25 1.12036 0.00000 0.00000 0.00002 0.00002 1.12039 D26 -0.97756 0.00000 0.00000 0.00006 0.00006 -0.97749 D27 -3.03357 0.00000 0.00000 0.00003 0.00003 -3.03354 D28 0.01240 0.00000 0.00000 0.00052 0.00052 0.01292 D29 3.13793 0.00000 0.00000 0.00054 0.00054 3.13847 D30 -3.11677 0.00001 0.00000 0.00070 0.00070 -3.11607 D31 0.00876 0.00000 0.00000 0.00073 0.00073 0.00948 D32 -3.12232 0.00000 0.00000 0.00013 0.00013 -3.12219 D33 0.02137 0.00000 0.00000 0.00014 0.00014 0.02151 D34 0.00619 0.00000 0.00000 -0.00006 -0.00006 0.00613 D35 -3.13330 0.00000 0.00000 -0.00005 -0.00005 -3.13335 D36 3.13201 0.00000 0.00000 0.00007 0.00007 3.13208 D37 -0.01989 0.00000 0.00000 0.00004 0.00004 -0.01985 D38 0.00744 0.00000 0.00000 0.00004 0.00004 0.00749 D39 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D40 1.84507 0.00000 0.00000 -0.00015 -0.00015 1.84492 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-7.281997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,16) 1.9179 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,8) 1.487 -DE/DX = 0.0 ! ! R12 R(5,10) 1.34 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(9,14) 1.08 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.5009 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.4436 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6299 -DE/DX = 0.0 ! ! A6 A(7,2,8) 116.2532 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.5488 -DE/DX = 0.0 ! ! A8 A(4,3,6) 120.9705 -DE/DX = 0.0 ! ! A9 A(4,3,16) 95.8793 -DE/DX = 0.0 ! ! A10 A(5,3,6) 117.2138 -DE/DX = 0.0 ! ! A11 A(5,3,16) 93.5231 -DE/DX = 0.0 ! ! A12 A(6,3,16) 95.5931 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9559 -DE/DX = 0.0 ! ! A14 A(1,4,17) 120.4216 -DE/DX = 0.0 ! ! A15 A(3,4,17) 120.9611 -DE/DX = 0.0 ! ! A16 A(3,5,8) 115.169 -DE/DX = 0.0 ! ! A17 A(3,5,10) 120.7076 -DE/DX = 0.0 ! ! A18 A(8,5,10) 124.1195 -DE/DX = 0.0 ! ! A19 A(2,8,5) 115.2463 -DE/DX = 0.0 ! ! A20 A(2,8,9) 121.4014 -DE/DX = 0.0 ! ! A21 A(5,8,9) 123.3458 -DE/DX = 0.0 ! ! A22 A(8,9,13) 123.6918 -DE/DX = 0.0 ! ! A23 A(8,9,14) 123.2968 -DE/DX = 0.0 ! ! A24 A(13,9,14) 113.0091 -DE/DX = 0.0 ! ! A25 A(5,10,11) 123.4155 -DE/DX = 0.0 ! ! A26 A(5,10,12) 123.5073 -DE/DX = 0.0 ! ! A27 A(11,10,12) 113.0771 -DE/DX = 0.0 ! ! A28 A(16,15,19) 130.6986 -DE/DX = 0.0 ! ! A29 A(3,16,15) 120.0755 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 174.2323 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -28.1689 -DE/DX = 0.0 ! ! D3 D(18,1,2,7) 1.6477 -DE/DX = 0.0 ! ! D4 D(18,1,2,8) 159.2465 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2845 -DE/DX = 0.0 ! ! D6 D(2,1,4,17) -172.0537 -DE/DX = 0.0 ! ! D7 D(18,1,4,3) 171.3838 -DE/DX = 0.0 ! ! D8 D(18,1,4,17) 0.6146 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) 27.3107 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -151.7882 -DE/DX = 0.0 ! ! D11 D(7,2,8,5) -174.1791 -DE/DX = 0.0 ! ! D12 D(7,2,8,9) 6.7219 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 30.4672 -DE/DX = 0.0 ! ! D14 D(5,3,4,17) -158.8158 -DE/DX = 0.0 ! ! D15 D(6,3,4,1) -167.108 -DE/DX = 0.0 ! ! D16 D(6,3,4,17) 3.609 -DE/DX = 0.0 ! ! D17 D(16,3,4,1) -66.967 -DE/DX = 0.0 ! ! D18 D(16,3,4,17) 103.75 -DE/DX = 0.0 ! ! D19 D(4,3,5,8) -29.3103 -DE/DX = 0.0 ! ! D20 D(4,3,5,10) 150.0043 -DE/DX = 0.0 ! ! D21 D(6,3,5,8) 167.6156 -DE/DX = 0.0 ! ! D22 D(6,3,5,10) -13.0698 -DE/DX = 0.0 ! ! D23 D(16,3,5,8) 69.4832 -DE/DX = 0.0 ! ! D24 D(16,3,5,10) -111.2023 -DE/DX = 0.0 ! ! D25 D(4,3,16,15) 64.1922 -DE/DX = 0.0 ! ! D26 D(5,3,16,15) -56.0099 -DE/DX = 0.0 ! ! D27 D(6,3,16,15) -173.8107 -DE/DX = 0.0 ! ! D28 D(3,5,8,2) 0.7106 -DE/DX = 0.0 ! ! D29 D(3,5,8,9) 179.7899 -DE/DX = 0.0 ! ! D30 D(10,5,8,2) -178.5775 -DE/DX = 0.0 ! ! D31 D(10,5,8,9) 0.5018 -DE/DX = 0.0 ! ! D32 D(3,5,10,11) -178.8959 -DE/DX = 0.0 ! ! D33 D(3,5,10,12) 1.2244 -DE/DX = 0.0 ! ! D34 D(8,5,10,11) 0.3547 -DE/DX = 0.0 ! ! D35 D(8,5,10,12) -179.525 -DE/DX = 0.0 ! ! D36 D(2,8,9,13) 179.4508 -DE/DX = 0.0 ! ! D37 D(2,8,9,14) -1.1395 -DE/DX = 0.0 ! ! D38 D(5,8,9,13) 0.4264 -DE/DX = 0.0 ! ! D39 D(5,8,9,14) 179.8361 -DE/DX = 0.0 ! ! D40 D(19,15,16,3) 105.7145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128612 -1.311541 1.573483 2 6 0 -0.265343 0.064153 1.458453 3 6 0 0.981434 -1.332935 -0.556527 4 6 0 0.520992 -2.036887 0.553659 5 6 0 1.414036 0.081890 -0.400477 6 1 0 1.299604 -1.855457 -1.460728 7 1 0 -0.845982 0.624902 2.191588 8 6 0 0.731242 0.836008 0.684042 9 6 0 0.997374 2.119176 0.970306 10 6 0 2.364660 0.597973 -1.191385 11 1 0 2.724338 1.614313 -1.105018 12 1 0 2.849297 0.042877 -1.981791 13 1 0 1.722486 2.714104 0.435692 14 1 0 0.499122 2.666917 1.756563 15 16 0 -1.627831 0.026092 -0.426330 16 8 0 -0.753513 -0.853366 -1.218470 17 1 0 0.522514 -3.121248 0.566663 18 1 0 -0.621936 -1.851016 2.382569 19 8 0 -1.975784 1.397665 -0.605405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 C 2.866694 2.505245 1.487691 2.489401 0.000000 6 H 3.397364 3.828261 1.091715 2.167235 2.211456 7 H 2.155570 1.090444 3.837279 3.411239 3.481572 8 C 2.478391 1.479410 2.511160 2.883528 1.486972 9 C 3.660804 2.460866 3.774725 4.203974 2.490620 10 C 4.184154 3.771408 2.458610 3.658794 1.339986 11 H 4.886135 4.232325 3.467683 4.575719 2.135788 12 H 4.831394 4.640767 2.722710 4.021807 2.135896 13 H 4.574599 3.466951 4.232279 4.901981 2.779006 14 H 4.031835 2.729040 4.645625 4.855227 3.488876 15 S 2.834814 2.325990 2.944855 3.135873 3.042488 16 O 2.897487 2.871597 1.917862 2.483048 2.498416 17 H 2.170873 3.400410 2.161071 1.084440 3.462696 18 H 1.090423 2.156159 3.387845 2.164659 3.953056 19 O 3.936927 2.993890 4.025383 4.401530 3.641997 6 7 8 9 10 6 H 0.000000 7 H 4.908679 0.000000 8 C 3.488132 2.192007 0.000000 9 C 4.668938 2.668772 1.341377 0.000000 10 C 2.688161 4.664059 2.498388 2.975977 0.000000 11 H 3.767718 4.959206 2.789072 2.746681 1.081562 12 H 2.505340 5.604545 3.495981 4.056540 1.080623 13 H 4.965494 3.747661 2.138103 1.079602 2.745501 14 H 5.607459 2.483622 2.134574 1.080035 4.056003 15 S 3.630438 2.797026 2.730223 3.636385 4.105160 16 O 2.297425 3.717838 2.945851 4.085628 3.439494 17 H 2.513247 4.306599 3.964495 5.277354 4.507420 18 H 4.296891 2.493359 3.454878 4.514319 5.262171 19 O 4.694949 3.113966 3.050594 3.441382 4.452228 11 12 13 14 15 11 H 0.000000 12 H 1.803818 0.000000 13 H 2.141736 3.774835 0.000000 14 H 3.774679 5.136555 1.800985 0.000000 15 S 4.682353 4.739664 4.380995 4.032729 0.000000 16 O 4.265883 3.790270 4.646899 4.776223 1.471518 17 H 5.483437 4.681904 5.958894 5.909252 3.939005 18 H 5.947211 5.889307 5.488804 4.696847 3.524950 19 O 4.731564 5.197239 4.061293 3.648979 1.426308 16 17 18 19 16 O 0.000000 17 H 3.155667 0.000000 18 H 3.738998 2.494147 0.000000 19 O 2.633807 5.294886 4.616798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217796 -1.282365 1.585810 2 6 0 -0.270142 0.097866 1.456651 3 6 0 0.903164 -1.392154 -0.535746 4 6 0 0.393483 -2.055836 0.577725 5 6 0 1.419645 -0.004620 -0.390066 6 1 0 1.195140 -1.941969 -1.432570 7 1 0 -0.820636 0.700016 2.180142 8 6 0 0.776549 0.800224 0.682193 9 6 0 1.118019 2.067723 0.958121 10 6 0 2.405073 0.445064 -1.178912 11 1 0 2.825087 1.438583 -1.099636 12 1 0 2.860470 -0.146203 -1.960425 13 1 0 1.881415 2.612310 0.423151 14 1 0 0.648615 2.652433 1.735455 15 16 0 -1.619771 0.123540 -0.437569 16 8 0 -0.795061 -0.815082 -1.214876 17 1 0 0.329209 -3.138117 0.601097 18 1 0 -0.748313 -1.782894 2.396393 19 8 0 -1.882768 1.511805 -0.632269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954070 1.1016513 0.9365328 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.09752 -0.28303 -0.16295 0.39602 -0.11290 2 1PX 0.00430 -0.03998 -0.03125 0.01927 0.03157 3 1PY 0.03261 -0.04334 -0.03444 -0.00732 -0.12229 4 1PZ -0.03773 0.08731 0.03376 -0.06431 -0.04832 5 2 C 1S 0.13615 -0.25190 -0.18789 0.16747 -0.33898 6 1PX 0.00151 -0.06302 -0.05363 -0.03947 -0.04872 7 1PY -0.01140 0.07128 0.01119 -0.16970 -0.05825 8 1PZ -0.05514 0.04923 0.02276 0.03359 0.00312 9 3 C 1S 0.08537 -0.30688 -0.16303 0.07348 0.37939 10 1PX -0.02477 0.03348 -0.03790 -0.08476 0.03941 11 1PY 0.03191 -0.05143 -0.02827 -0.11760 0.01499 12 1PZ 0.02667 -0.07934 -0.05411 0.10507 0.00061 13 4 C 1S 0.07806 -0.28540 -0.14944 0.33854 0.18685 14 1PX -0.00904 0.00753 -0.01286 -0.05062 0.06063 15 1PY 0.04383 -0.11363 -0.05611 0.06455 0.01341 16 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 17 5 C 1S 0.09646 -0.29669 -0.24429 -0.34327 0.25805 18 1PX -0.03863 0.04827 -0.00091 -0.09989 0.08167 19 1PY -0.00439 0.03576 -0.00905 -0.13122 -0.13775 20 1PZ 0.01847 -0.03499 -0.02842 0.05452 -0.14815 21 6 H 1S 0.02077 -0.09668 -0.05225 0.00662 0.17540 22 7 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16006 23 8 C 1S 0.12208 -0.26231 -0.25379 -0.26366 -0.35631 24 1PX -0.03360 0.00497 -0.00985 -0.11123 0.06784 25 1PY -0.03008 0.07157 0.01765 -0.11327 -0.12604 26 1PZ -0.01255 0.01807 0.00648 0.07669 -0.13454 27 9 C 1S 0.04179 -0.10383 -0.14570 -0.28321 -0.36018 28 1PX -0.01343 0.01279 0.01495 -0.00345 0.05880 29 1PY -0.02796 0.06513 0.07021 0.08495 0.10811 30 1PZ -0.00763 0.01556 0.01750 0.04937 -0.00806 31 10 C 1S 0.02797 -0.12917 -0.14398 -0.36943 0.27118 32 1PX -0.01889 0.05782 0.04948 0.08632 -0.05894 33 1PY -0.00557 0.02878 0.01936 0.01329 -0.08016 34 1PZ 0.01253 -0.04592 -0.04696 -0.07877 0.02176 35 11 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 36 12 H 1S 0.00801 -0.04389 -0.04802 -0.13014 0.12839 37 13 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 38 14 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 39 15 S 1S 0.61124 0.09349 0.11894 -0.00069 -0.01377 40 1PX 0.10431 -0.14110 0.14518 -0.02202 -0.02975 41 1PY 0.13455 0.27109 -0.30296 0.02926 0.03423 42 1PZ -0.12867 -0.01761 -0.14968 0.05176 -0.03982 43 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 44 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 45 1D-1 0.01505 -0.02117 0.04638 -0.00978 -0.00683 46 1D+2 -0.05955 -0.04308 0.01938 -0.00413 -0.00795 47 1D-2 -0.05833 -0.00222 -0.02864 0.00223 -0.00450 48 16 O 1S 0.37406 -0.27267 0.59729 -0.10083 0.01960 49 1PX -0.09383 -0.01978 -0.13294 0.02323 0.05902 50 1PY 0.16061 -0.01285 0.12039 -0.03725 -0.02320 51 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 52 17 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07649 53 18 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04952 54 19 O 1S 0.47365 0.42968 -0.33875 0.05211 0.09467 55 1PX 0.07180 0.01584 -0.00629 -0.00253 -0.00488 56 1PY -0.25714 -0.15234 0.07580 -0.01188 -0.02035 57 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.29882 0.26220 -0.04297 -0.15156 0.21144 2 1PX -0.07638 0.01636 -0.08182 0.01038 -0.11089 3 1PY 0.13499 -0.25075 0.19096 0.00723 0.01531 4 1PZ 0.09297 -0.02089 0.09137 -0.08067 0.13658 5 2 C 1S 0.26473 -0.26039 0.27557 0.04581 -0.13659 6 1PX -0.06629 -0.04460 -0.12059 -0.05999 -0.12159 7 1PY -0.15818 -0.10305 0.05347 0.10343 -0.22544 8 1PZ 0.07082 0.06085 0.16306 -0.06817 0.08530 9 3 C 1S -0.33545 -0.18360 0.25069 0.03586 0.13537 10 1PX 0.05840 -0.05457 0.02296 0.03261 0.13178 11 1PY 0.12471 -0.14164 -0.12687 -0.11892 0.20560 12 1PZ -0.05993 0.06649 -0.16670 0.07628 -0.11326 13 4 C 1S -0.24215 0.32342 -0.10590 0.11439 -0.23693 14 1PX -0.09566 -0.09888 0.06962 0.05351 -0.02404 15 1PY 0.02703 -0.08050 -0.00934 -0.05523 0.13171 16 1PZ 0.19829 0.16185 -0.17870 -0.08840 0.07238 17 5 C 1S 0.11452 -0.15042 -0.23553 -0.10149 0.18765 18 1PX 0.15807 0.17230 0.10635 0.04908 -0.04400 19 1PY 0.10549 0.14097 -0.17728 -0.00790 -0.17910 20 1PZ -0.11536 -0.08512 -0.21665 -0.03612 -0.06262 21 6 H 1S -0.14880 -0.07830 0.24037 0.01708 0.07498 22 7 H 1S 0.11425 -0.11200 0.24348 0.04734 -0.06643 23 8 C 1S -0.14364 -0.12559 -0.21662 -0.03474 -0.20505 24 1PX -0.04429 0.13591 -0.14313 -0.08772 0.13456 25 1PY -0.15772 0.24430 0.14897 0.02418 0.07237 26 1PZ -0.02112 0.00193 0.22555 0.04796 -0.10412 27 9 C 1S -0.31331 0.32631 0.18664 -0.00416 0.24493 28 1PX 0.01844 0.05543 -0.03892 -0.02794 0.09326 29 1PY 0.03380 0.06696 0.13315 0.01894 0.20253 30 1PZ 0.00026 -0.01790 0.10707 0.02074 0.00351 31 10 C 1S 0.37684 0.25400 0.17505 0.10572 -0.22437 32 1PX -0.01631 0.06093 0.11019 0.06737 -0.15780 33 1PY -0.00806 0.06974 -0.04459 0.01531 -0.12653 34 1PZ 0.01200 -0.02092 -0.14257 -0.05519 0.09127 35 11 H 1S 0.16066 0.17273 0.08385 0.07090 -0.19840 36 12 H 1S 0.16670 0.11901 0.18435 0.08556 -0.14790 37 13 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 38 14 H 1S -0.13802 0.15016 0.18450 0.01921 0.16158 39 15 S 1S 0.04863 -0.00908 -0.07789 0.48626 0.16512 40 1PX 0.00663 -0.04610 -0.00323 0.00171 -0.02102 41 1PY -0.02471 -0.02004 0.01871 -0.05944 -0.01556 42 1PZ 0.02895 -0.06762 0.04457 0.06962 -0.00785 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 0.00059 -0.00780 0.00486 0.00259 -0.00358 45 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 47 1D-2 0.00062 -0.00756 0.00103 0.00606 -0.00179 48 16 O 1S -0.05034 0.05063 0.13594 -0.46264 -0.15590 49 1PX -0.06760 -0.08123 0.09717 -0.18354 -0.01973 50 1PY 0.04204 -0.00057 -0.08563 0.16098 0.08156 51 1PZ -0.00740 -0.02127 -0.03067 0.16084 0.04602 52 17 H 1S -0.11858 0.19701 -0.04710 0.08135 -0.18727 53 18 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 54 19 O 1S -0.05661 0.04161 0.08319 -0.46899 -0.14907 55 1PX -0.00088 -0.01637 -0.00746 0.04829 0.00596 56 1PY -0.00395 -0.00394 0.03588 -0.22340 -0.09510 57 1PZ 0.00643 -0.01891 0.01488 0.05227 0.00177 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.02568 0.00250 -0.16633 -0.06186 -0.01403 2 1PX 0.13860 -0.17860 0.07035 -0.10995 -0.13512 3 1PY 0.20474 0.20141 0.15737 -0.16884 -0.05279 4 1PZ -0.27303 0.11678 -0.09422 -0.12444 0.11958 5 2 C 1S -0.02497 0.03190 0.19432 0.00646 -0.01796 6 1PX 0.08841 -0.18989 -0.13260 -0.20713 -0.09512 7 1PY -0.22105 -0.18506 0.05582 0.16345 0.04562 8 1PZ -0.17320 0.10069 0.16676 -0.14042 -0.00417 9 3 C 1S -0.01777 0.08527 -0.12953 -0.10497 0.04554 10 1PX -0.14261 -0.14217 0.02161 -0.21240 0.05811 11 1PY 0.10353 -0.26798 -0.00681 0.15057 0.01230 12 1PZ 0.22021 -0.05046 0.25295 -0.11547 0.01721 13 4 C 1S -0.05134 -0.05325 0.17617 0.04398 -0.02460 14 1PX 0.00560 0.04693 0.10245 -0.22735 0.02607 15 1PY 0.37515 -0.04642 -0.13190 -0.11001 -0.09773 16 1PZ -0.05542 -0.27917 -0.07049 0.06432 -0.05878 17 5 C 1S -0.10192 -0.05148 0.19259 0.06050 -0.01378 18 1PX -0.10625 -0.03443 0.17826 -0.09630 -0.11206 19 1PY -0.05216 0.28947 0.06614 0.07542 -0.03538 20 1PZ 0.09404 0.14278 -0.02823 -0.15028 0.02903 21 6 H 1S -0.18596 0.13204 -0.20955 -0.07794 0.01423 22 7 H 1S -0.18973 0.04845 0.23822 0.07821 0.03627 23 8 C 1S -0.10776 0.00360 -0.20194 -0.07736 0.01245 24 1PX -0.01865 0.20461 0.02324 -0.15946 -0.02567 25 1PY -0.13195 0.01883 -0.13042 0.00017 0.02379 26 1PZ -0.03498 -0.23207 -0.02448 -0.13320 -0.08834 27 9 C 1S 0.09739 -0.04183 0.04115 0.01145 -0.00163 28 1PX 0.11156 0.20708 0.09407 -0.05508 0.00447 29 1PY 0.23946 -0.04992 0.27980 0.15977 0.00224 30 1PZ 0.00748 -0.25396 0.07227 -0.00966 -0.07392 31 10 C 1S 0.08614 -0.02146 -0.04883 -0.00330 -0.00371 32 1PX 0.19242 0.01481 -0.23066 -0.13372 0.07492 33 1PY 0.13857 0.32308 -0.04178 0.01151 0.03676 34 1PZ -0.12276 0.13258 0.27543 0.00255 -0.09422 35 11 H 1S 0.17566 0.20013 -0.09392 -0.02890 0.04086 36 12 H 1S 0.10103 -0.17847 -0.21293 -0.04748 0.05549 37 13 H 1S 0.18189 0.14772 0.13355 0.03746 0.02826 38 14 H 1S 0.10084 -0.21073 0.13492 0.07766 -0.03595 39 15 S 1S -0.03187 0.05661 -0.05924 0.02818 -0.06488 40 1PX 0.06203 -0.02476 -0.03809 0.21773 0.34960 41 1PY -0.01934 0.00607 -0.07824 0.12504 -0.19363 42 1PZ 0.06153 0.10183 -0.04227 0.35098 -0.04441 43 1D 0 -0.01042 -0.01003 0.01308 -0.02747 0.01871 44 1D+1 0.00405 0.01058 -0.00630 0.01264 -0.03868 45 1D-1 -0.00604 -0.00947 0.02105 -0.01388 0.03305 46 1D+2 0.00445 -0.00744 -0.00372 0.00860 0.04228 47 1D-2 -0.00695 -0.00214 -0.00771 0.01597 0.00755 48 16 O 1S -0.02522 0.02456 0.01036 0.07328 -0.25968 49 1PX 0.06849 0.07656 -0.18681 0.42676 -0.11807 50 1PY -0.01295 -0.11991 0.01750 -0.09821 0.35961 51 1PZ 0.11536 0.05196 -0.02287 0.17447 0.32362 52 17 H 1S -0.26499 -0.00259 0.17113 0.10600 0.05228 53 18 H 1S -0.25636 0.05620 -0.20655 -0.00537 0.12397 54 19 O 1S 0.06902 -0.03793 0.11003 -0.05881 0.29030 55 1PX 0.01217 -0.00802 -0.06252 0.18291 0.17770 56 1PY 0.06421 -0.05210 0.11270 -0.00596 0.49715 57 1PZ 0.01494 0.06057 -0.03359 0.25411 -0.10886 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02834 -0.05016 0.02262 0.04489 0.00276 2 1PX -0.03656 -0.09622 0.08083 -0.02853 0.19208 3 1PY 0.04078 -0.23737 0.03057 -0.16044 -0.22119 4 1PZ -0.16145 0.19197 -0.06360 0.09632 -0.26347 5 2 C 1S -0.05818 -0.05731 -0.01960 -0.07286 0.08065 6 1PX -0.11953 -0.20884 -0.10594 0.10247 -0.06852 7 1PY -0.08147 0.28597 -0.00214 0.11456 0.26499 8 1PZ -0.02405 0.24678 0.18123 -0.05571 0.03928 9 3 C 1S -0.00239 0.05704 0.02050 0.08677 0.06669 10 1PX -0.08829 -0.06076 -0.09760 -0.02734 0.13673 11 1PY -0.07357 0.24058 -0.01319 -0.07869 0.08466 12 1PZ 0.05954 0.35170 0.18170 -0.02263 -0.23625 13 4 C 1S -0.00794 0.01973 0.05440 -0.06015 0.00986 14 1PX -0.07374 0.08720 0.06340 0.00204 -0.15033 15 1PY 0.23087 0.14875 0.26755 0.15224 0.17545 16 1PZ -0.07604 -0.08060 -0.05558 -0.03505 0.33394 17 5 C 1S -0.02943 0.06389 -0.03983 0.01768 -0.04794 18 1PX 0.20829 -0.15392 0.11819 0.05718 -0.02200 19 1PY 0.04329 -0.19278 0.03202 0.09036 -0.09061 20 1PZ -0.15761 0.16801 -0.14636 -0.00060 -0.09789 21 6 H 1S -0.03013 -0.28483 -0.12006 0.07552 0.18258 22 7 H 1S -0.03170 0.27623 0.10794 -0.04790 0.19473 23 8 C 1S 0.00135 -0.01614 -0.07046 -0.02136 -0.04278 24 1PX 0.06624 0.09341 0.05973 -0.11391 -0.08127 25 1PY 0.30187 0.04395 0.28470 -0.09293 0.06079 26 1PZ 0.07370 -0.05234 0.04336 0.08578 0.04567 27 9 C 1S 0.00514 -0.01667 -0.00598 -0.03883 -0.02538 28 1PX -0.13179 0.00125 -0.08961 -0.27780 0.20258 29 1PY -0.29825 -0.05379 -0.22704 0.10799 -0.02157 30 1PZ -0.01446 -0.01384 -0.04674 0.35416 -0.26569 31 10 C 1S 0.00736 0.00820 0.01623 0.03557 -0.03445 32 1PX -0.16045 0.20418 -0.12058 -0.06084 -0.01403 33 1PY -0.19005 0.06459 0.02449 0.41047 0.23052 34 1PZ 0.08688 -0.11374 0.11239 0.28385 0.08343 35 11 H 1S -0.16848 0.10079 -0.00880 0.27112 0.15717 36 12 H 1S -0.01995 0.09428 -0.10285 -0.31298 -0.16076 37 13 H 1S -0.17434 -0.02113 -0.11518 -0.22605 0.19414 38 14 H 1S -0.08176 -0.02852 -0.08708 0.28991 -0.22510 39 15 S 1S 0.08322 0.01496 -0.10243 0.01648 0.02613 40 1PX -0.09767 -0.14721 0.24787 -0.01318 -0.07340 41 1PY -0.22111 -0.01619 0.22149 -0.05166 -0.07813 42 1PZ 0.22382 0.05499 -0.19171 -0.01760 -0.04096 43 1D 0 -0.02786 -0.01573 0.01901 -0.00639 0.01883 44 1D+1 0.00696 0.00167 -0.01656 0.00019 0.00072 45 1D-1 0.03849 0.01424 -0.04612 0.00329 0.00695 46 1D+2 -0.01768 -0.01380 0.01101 0.00041 0.02011 47 1D-2 -0.04269 -0.02790 0.04994 -0.00847 -0.00592 48 16 O 1S -0.03168 0.06168 -0.01910 -0.03925 -0.03518 49 1PX -0.14955 -0.02185 0.22514 -0.03990 -0.08639 50 1PY -0.22469 -0.11549 0.27621 -0.01802 0.03501 51 1PZ 0.30941 0.03263 -0.14434 0.08262 -0.03472 52 17 H 1S -0.16426 -0.09943 -0.16773 -0.14523 -0.11329 53 18 H 1S -0.07455 0.19903 -0.06655 0.14975 -0.14787 54 19 O 1S 0.15561 -0.02207 -0.11523 0.02898 0.04480 55 1PX -0.18853 -0.15501 0.36799 -0.03634 -0.13895 56 1PY 0.18146 -0.07413 -0.10731 0.03685 0.07097 57 1PZ 0.18298 0.09342 -0.19441 -0.02587 -0.06798 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01883 -0.01852 -0.02197 -0.01486 0.01092 2 1PX 0.12859 0.08672 0.06707 0.07179 0.16967 3 1PY -0.04817 0.24688 -0.00838 -0.03790 -0.07976 4 1PZ 0.11679 -0.08669 0.19176 -0.15005 -0.00708 5 2 C 1S -0.02550 -0.01969 0.01619 -0.02540 -0.03157 6 1PX 0.11105 -0.07842 0.32468 -0.11157 0.00657 7 1PY 0.03396 -0.27565 0.05544 0.01040 0.07453 8 1PZ -0.02629 0.14714 0.05645 0.21061 0.20367 9 3 C 1S 0.01260 0.00891 -0.01332 -0.02246 -0.02814 10 1PX 0.24332 0.12230 -0.14527 0.00530 -0.07921 11 1PY -0.07416 0.29029 0.10663 -0.02232 -0.22339 12 1PZ 0.08288 -0.07656 0.01735 -0.18327 -0.10286 13 4 C 1S -0.01391 0.02473 -0.02008 -0.01444 0.01773 14 1PX 0.23393 -0.00027 -0.00236 -0.17046 0.02160 15 1PY 0.03479 -0.27169 -0.10091 0.00939 0.15157 16 1PZ 0.11083 0.14517 -0.05734 0.13784 0.06847 17 5 C 1S -0.03446 0.04449 -0.04350 0.04804 -0.01398 18 1PX 0.22932 -0.12087 0.19120 0.06834 0.01546 19 1PY -0.12771 -0.22683 -0.13702 0.01648 0.26741 20 1PZ 0.12678 0.01674 -0.06590 0.31433 0.14284 21 6 H 1S 0.03107 -0.04161 -0.10535 0.13479 0.14196 22 7 H 1S -0.05401 -0.02148 -0.07537 0.15498 0.13185 23 8 C 1S -0.01101 -0.05922 -0.01306 -0.00027 0.02217 24 1PX 0.04343 0.19090 0.05771 0.34485 0.21438 25 1PY -0.04397 0.19149 -0.08722 -0.12228 -0.15464 26 1PZ 0.15220 0.04090 0.38586 0.00613 -0.05708 27 9 C 1S -0.00616 0.03412 -0.00249 -0.00933 -0.02433 28 1PX 0.14120 -0.13487 0.31053 0.06154 0.05710 29 1PY -0.02570 -0.22116 -0.08556 -0.04168 0.05388 30 1PZ -0.02458 0.13631 0.00932 0.25337 0.17106 31 10 C 1S -0.00682 -0.02525 0.02048 -0.02433 0.00176 32 1PX 0.11321 0.11782 -0.01470 0.21321 0.00323 33 1PY -0.01712 0.25475 -0.02107 -0.09308 -0.15158 34 1PZ 0.17755 0.01610 0.16148 0.03940 -0.06425 35 11 H 1S 0.03398 0.19994 0.01433 -0.02380 -0.12618 36 12 H 1S -0.05934 -0.09757 -0.08507 0.08560 0.11971 37 13 H 1S 0.07623 -0.18521 0.14081 -0.09521 -0.04079 38 14 H 1S -0.07521 0.04698 -0.14568 0.11019 0.09707 39 15 S 1S -0.01806 0.01487 -0.01442 0.00224 -0.01011 40 1PX 0.15771 -0.01983 0.04150 0.07864 0.01534 41 1PY 0.09068 0.00146 -0.00761 -0.02856 0.04085 42 1PZ 0.23820 0.06402 -0.01600 -0.01519 0.00996 43 1D 0 -0.01430 -0.00542 -0.06632 -0.03507 -0.00389 44 1D+1 -0.03725 -0.02821 0.00001 0.03145 -0.06184 45 1D-1 0.10348 0.02701 -0.05094 -0.05485 0.05399 46 1D+2 -0.05555 0.03048 0.00580 -0.07798 0.08048 47 1D-2 0.03539 -0.04144 -0.07987 0.04029 -0.08797 48 16 O 1S 0.09009 0.00607 -0.03965 -0.02416 -0.02294 49 1PX -0.11746 0.13496 0.29901 -0.06785 0.26375 50 1PY 0.00410 0.18026 0.00303 -0.32010 0.45035 51 1PZ -0.09738 0.02599 0.45176 0.23553 0.03822 52 17 H 1S -0.04407 0.23515 0.07047 -0.00464 -0.11683 53 18 H 1S 0.05073 -0.20160 0.08760 -0.12572 -0.03968 54 19 O 1S -0.01743 0.00600 -0.00746 -0.00336 0.00090 55 1PX 0.34278 -0.16688 -0.12728 0.37736 -0.36498 56 1PY 0.09737 0.01840 -0.12905 -0.05510 0.02985 57 1PZ 0.58563 0.18169 -0.15905 -0.21965 0.25667 26 27 28 29 30 O O O O V Eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 -0.03077 1 1 C 1S 0.01957 -0.02224 -0.00677 -0.00624 -0.00453 2 1PX 0.38026 -0.15278 0.21999 -0.14889 -0.32960 3 1PY 0.06029 -0.02461 -0.00760 -0.05334 -0.03018 4 1PZ 0.20117 -0.06958 0.15624 -0.08971 -0.23393 5 2 C 1S -0.03097 -0.01031 -0.02568 0.04645 -0.03441 6 1PX 0.21656 0.10205 -0.00618 -0.32076 0.21251 7 1PY -0.02133 0.02843 -0.00460 0.00727 -0.00241 8 1PZ 0.29979 0.07032 0.00058 -0.33082 0.20898 9 3 C 1S -0.00253 0.03746 -0.02465 -0.03011 -0.04542 10 1PX -0.00901 -0.19582 0.00241 0.31187 0.38703 11 1PY -0.01170 0.08179 -0.01145 -0.10137 -0.11439 12 1PZ -0.02213 -0.02830 0.03183 0.11191 0.14934 13 4 C 1S 0.02445 0.00937 0.01363 0.00399 -0.00843 14 1PX 0.22723 -0.28869 0.29736 0.34798 -0.07858 15 1PY 0.00988 0.01756 0.00325 0.01350 0.00504 16 1PZ 0.13253 -0.19335 0.13717 0.16164 -0.01466 17 5 C 1S 0.00909 0.02228 -0.01615 -0.02095 0.00099 18 1PX -0.29951 -0.20370 -0.01515 -0.08338 0.14625 19 1PY 0.17626 0.04552 0.05452 0.06305 -0.05732 20 1PZ -0.24400 -0.20363 -0.02232 -0.09129 0.15011 21 6 H 1S 0.01792 -0.04267 -0.02766 0.02046 0.00748 22 7 H 1S 0.04877 0.00289 -0.01168 -0.02063 0.01357 23 8 C 1S -0.01217 -0.00002 -0.01491 0.00264 0.03656 24 1PX -0.05192 0.22516 0.07132 0.13658 0.10474 25 1PY 0.03676 -0.12864 -0.00484 -0.05301 -0.09012 26 1PZ -0.12349 0.28622 0.02066 0.10026 0.13087 27 9 C 1S -0.00911 -0.00278 0.00236 0.00994 -0.01641 28 1PX -0.08828 0.32174 0.04935 0.25294 -0.24056 29 1PY 0.05592 -0.14029 -0.03365 -0.13829 0.13744 30 1PZ -0.06617 0.27244 0.06370 0.25994 -0.23394 31 10 C 1S -0.00326 0.00503 0.00382 -0.00726 -0.01183 32 1PX -0.26777 -0.24800 -0.04981 -0.20663 -0.26177 33 1PY 0.12564 0.12728 0.00756 0.11293 0.14225 34 1PZ -0.28286 -0.22838 -0.04369 -0.20833 -0.26859 35 11 H 1S -0.01165 0.01027 -0.01418 0.00170 0.00376 36 12 H 1S 0.01941 -0.00782 0.00906 -0.00137 0.00201 37 13 H 1S -0.00872 0.01984 -0.01311 -0.01405 0.01243 38 14 H 1S 0.01533 -0.01971 0.00787 0.00752 0.00084 39 15 S 1S -0.07731 0.08660 0.44588 -0.16650 0.03222 40 1PX 0.00732 -0.07388 -0.12425 0.15792 -0.23781 41 1PY -0.01402 -0.04305 -0.13945 0.07876 -0.06220 42 1PZ -0.04214 -0.05579 0.25369 0.12200 0.08093 43 1D 0 -0.07786 0.04278 0.11478 -0.02346 -0.03151 44 1D+1 -0.01018 -0.01820 0.05333 0.02125 -0.03512 45 1D-1 0.03034 0.05031 -0.11239 -0.02885 -0.03871 46 1D+2 -0.09220 -0.00121 0.16220 -0.03627 0.02209 47 1D-2 -0.03753 0.07820 0.18830 -0.08818 0.01162 48 16 O 1S -0.01593 -0.05195 0.01685 0.07104 0.07898 49 1PX -0.14081 -0.16407 0.32389 -0.02340 0.22384 50 1PY -0.19376 0.04146 -0.13999 -0.01646 0.08669 51 1PZ 0.29012 -0.26719 -0.22711 0.11359 0.12199 52 17 H 1S 0.00040 0.00065 -0.00585 -0.03002 -0.02012 53 18 H 1S -0.04566 0.01664 0.01261 0.03335 -0.01407 54 19 O 1S -0.00853 0.00700 0.02567 0.00384 0.00489 55 1PX 0.14816 0.16951 0.05921 -0.12303 0.14662 56 1PY -0.10291 0.14954 0.38217 -0.18993 0.00912 57 1PZ 0.11996 0.19602 -0.28055 -0.15903 -0.02609 31 32 33 34 35 V V V V V Eigenvalues -- -0.01505 0.02235 0.02839 0.04469 0.08418 1 1 C 1S -0.00383 0.00678 -0.01460 -0.04645 0.01437 2 1PX 0.17016 0.06097 0.32944 -0.26547 0.23645 3 1PY -0.01589 -0.00093 0.00053 -0.04184 -0.03304 4 1PZ 0.10365 0.02948 0.22455 -0.15663 0.11153 5 2 C 1S -0.04899 -0.02277 0.06791 -0.01126 0.06487 6 1PX 0.13945 0.08554 -0.27823 0.07661 -0.16294 7 1PY -0.00352 0.00637 0.01297 -0.01457 0.00378 8 1PZ 0.14997 0.07233 -0.30881 0.07947 -0.21404 9 3 C 1S -0.01007 -0.00881 0.04211 0.02864 -0.04265 10 1PX 0.11985 0.11811 -0.29096 -0.28246 0.28514 11 1PY -0.04873 -0.04054 0.07942 0.10837 -0.11161 12 1PZ 0.05657 0.04037 -0.10684 -0.12846 0.10052 13 4 C 1S -0.01434 0.01217 -0.02157 0.03426 -0.01235 14 1PX -0.30609 -0.12606 -0.05458 0.35526 -0.22776 15 1PY 0.00352 0.01402 -0.01602 0.00996 -0.00492 16 1PZ -0.15984 -0.09650 -0.02646 0.16172 -0.17101 17 5 C 1S 0.02360 0.01139 -0.00109 -0.01016 0.01817 18 1PX 0.06512 -0.17897 0.24301 -0.18058 -0.27427 19 1PY -0.07919 0.07653 -0.12393 0.12028 0.08830 20 1PZ 0.06576 -0.16523 0.23453 -0.15797 -0.28999 21 6 H 1S 0.00140 0.00309 0.01403 0.01216 -0.03219 22 7 H 1S -0.00845 -0.01036 -0.00874 -0.00358 0.01359 23 8 C 1S -0.03186 0.00921 -0.02808 -0.00763 -0.01587 24 1PX 0.08548 -0.11708 0.18498 0.29433 0.32280 25 1PY 0.00275 0.05184 -0.06091 -0.13872 -0.13152 26 1PZ 0.01882 -0.11567 0.14195 0.32240 0.21986 27 9 C 1S 0.00014 -0.00293 0.01622 -0.00512 0.01021 28 1PX -0.07868 0.12939 -0.17839 -0.27164 -0.18752 29 1PY 0.03479 -0.05508 0.06055 0.13436 0.07133 30 1PZ -0.07333 0.12325 -0.16687 -0.25922 -0.18182 31 10 C 1S -0.01142 -0.00516 0.00778 0.01238 -0.01641 32 1PX -0.10293 0.17882 -0.24033 0.14071 0.19116 33 1PY 0.06517 -0.08403 0.11287 -0.08164 -0.08235 34 1PZ -0.12001 0.16371 -0.21949 0.15552 0.15306 35 11 H 1S 0.00986 0.00415 -0.00387 -0.01034 0.01445 36 12 H 1S -0.00354 -0.00188 0.00266 0.00542 -0.01121 37 13 H 1S -0.00786 0.00052 -0.01047 0.00642 -0.01307 38 14 H 1S 0.00335 -0.00014 0.00413 -0.00438 0.01350 39 15 S 1S 0.04971 -0.14191 -0.12266 -0.02403 0.01200 40 1PX 0.53292 -0.29431 -0.18819 0.15867 -0.15683 41 1PY 0.17368 -0.24548 -0.16382 -0.10931 0.27238 42 1PZ 0.42129 0.52557 0.10325 0.17940 -0.09144 43 1D 0 0.05773 -0.04585 -0.01116 0.00269 0.04047 44 1D+1 0.01464 -0.10244 -0.03628 -0.01003 -0.01122 45 1D-1 -0.02460 -0.02040 0.01899 -0.01375 0.05216 46 1D+2 0.00577 -0.10119 -0.07518 -0.07969 0.10675 47 1D-2 -0.03704 -0.07224 -0.04459 -0.03243 0.00150 48 16 O 1S 0.01564 0.10147 0.00280 -0.04183 0.07405 49 1PX -0.20414 -0.05707 -0.07595 -0.12914 0.01476 50 1PY -0.07905 0.33099 0.19730 0.03338 -0.02198 51 1PZ -0.17888 -0.02631 -0.03019 -0.13228 0.16061 52 17 H 1S -0.00389 -0.00994 0.02330 -0.00280 -0.01751 53 18 H 1S -0.01341 -0.00747 0.02408 0.01982 0.01667 54 19 O 1S -0.01038 0.09087 0.05517 0.04673 -0.08248 55 1PX -0.28781 0.21451 0.13655 -0.03520 0.02459 56 1PY -0.04084 -0.22590 -0.12894 -0.11058 0.15411 57 1PZ -0.21222 -0.20564 -0.03510 -0.05617 -0.00557 36 37 38 39 40 V V V V V Eigenvalues -- 0.10159 0.13393 0.13873 0.15207 0.16633 1 1 C 1S 0.00093 0.00210 -0.00943 0.10610 -0.10755 2 1PX -0.12178 -0.00367 -0.01825 0.05789 -0.21980 3 1PY 0.03281 0.14198 0.03475 0.05450 0.41871 4 1PZ -0.04984 -0.00561 0.13540 -0.20034 0.29038 5 2 C 1S -0.03143 0.10464 -0.08699 0.13811 0.00494 6 1PX 0.03695 0.17069 -0.23601 0.27641 0.05005 7 1PY -0.00649 0.21457 -0.06710 0.24618 0.30882 8 1PZ 0.07054 -0.14759 0.13482 -0.19338 -0.06278 9 3 C 1S 0.03312 0.24533 -0.01131 -0.25995 0.01608 10 1PX -0.23459 0.18513 0.00390 -0.09499 -0.12006 11 1PY 0.07466 0.45349 -0.06229 -0.24893 -0.18493 12 1PZ -0.08568 0.04439 0.14940 -0.09043 0.24822 13 4 C 1S 0.01792 -0.00777 -0.00212 -0.03316 0.09911 14 1PX 0.12775 -0.04542 -0.11590 0.12993 -0.24005 15 1PY 0.01173 0.07701 0.00467 -0.06398 0.14496 16 1PZ 0.09684 -0.01896 0.12292 -0.14443 0.47580 17 5 C 1S 0.01044 -0.12958 0.23478 0.39681 -0.01350 18 1PX 0.05831 0.13031 -0.27146 -0.17185 -0.04585 19 1PY -0.02457 0.52372 0.21959 -0.14338 -0.15689 20 1PZ 0.09717 0.11586 0.33511 0.14390 -0.09327 21 6 H 1S 0.04496 0.02579 0.14287 0.04353 0.15372 22 7 H 1S -0.02952 -0.03793 -0.16353 0.02347 -0.14173 23 8 C 1S 0.00454 -0.18172 -0.13347 -0.39615 -0.00496 24 1PX -0.09185 0.12948 -0.35721 0.12414 0.18051 25 1PY 0.02950 0.26742 0.11599 0.31481 0.03144 26 1PZ -0.01379 -0.00060 0.48180 -0.01488 -0.12182 27 9 C 1S -0.00584 -0.05303 0.01827 0.05172 -0.01870 28 1PX 0.03517 0.04822 -0.07266 0.01301 0.02794 29 1PY -0.00952 0.12022 0.00916 -0.01307 0.03996 30 1PZ 0.03866 0.00881 0.05616 0.00002 -0.03250 31 10 C 1S 0.01130 -0.03958 0.02580 -0.09215 0.02209 32 1PX -0.05467 0.06722 -0.07431 0.03498 -0.01150 33 1PY 0.01678 0.10826 0.00667 0.02543 -0.05314 34 1PZ -0.02878 -0.00396 0.10720 -0.03956 0.00969 35 11 H 1S -0.00524 -0.16849 -0.03512 0.06207 0.05473 36 12 H 1S 0.00803 0.11399 0.14668 0.05955 -0.05230 37 13 H 1S 0.01226 -0.07272 0.12801 -0.07271 -0.06559 38 14 H 1S -0.01141 -0.00787 -0.17247 -0.04766 0.05112 39 15 S 1S -0.01308 -0.00169 0.00299 -0.00012 -0.00126 40 1PX -0.26293 -0.00279 0.01670 -0.00923 0.00174 41 1PY 0.59715 0.01175 -0.02210 -0.00487 -0.01684 42 1PZ 0.21670 -0.00401 -0.01277 -0.00803 -0.00218 43 1D 0 0.10766 0.00463 -0.00165 -0.00453 -0.00195 44 1D+1 -0.14304 0.00725 0.00770 0.00543 0.00475 45 1D-1 0.18718 0.00772 -0.01527 -0.00170 -0.00453 46 1D+2 0.15946 -0.00055 -0.00397 0.00458 -0.00162 47 1D-2 -0.07283 0.00122 0.00831 -0.00266 0.00748 48 16 O 1S 0.14027 0.00261 -0.00235 -0.00069 -0.00073 49 1PX -0.27709 -0.01464 0.02320 0.01429 0.01130 50 1PY 0.11869 -0.00796 -0.01030 0.00438 0.00334 51 1PZ 0.20004 -0.00118 -0.00530 0.00783 -0.00601 52 17 H 1S 0.01204 0.15088 -0.00753 -0.04996 0.04953 53 18 H 1S -0.01062 0.09438 -0.11816 0.15426 -0.04963 54 19 O 1S -0.15638 -0.00309 0.00563 0.00033 0.00473 55 1PX 0.03273 -0.00152 -0.00518 0.00389 0.00033 56 1PY 0.25290 0.00433 -0.00866 0.00025 -0.00810 57 1PZ -0.18613 -0.00107 0.00956 0.00262 0.00346 41 42 43 44 45 V V V V V Eigenvalues -- 0.17305 0.18841 0.19593 0.20803 0.20986 1 1 C 1S 0.16244 0.51335 0.06477 -0.25022 0.18002 2 1PX 0.03431 0.02112 -0.13114 0.04779 -0.08836 3 1PY 0.39976 0.08317 -0.13782 -0.03294 -0.21979 4 1PZ -0.03856 -0.08068 0.21329 -0.03715 0.15712 5 2 C 1S -0.32413 -0.21968 0.17056 0.21946 0.00690 6 1PX -0.19867 -0.04057 -0.05964 -0.06716 0.06626 7 1PY 0.29073 0.28750 0.01154 -0.09047 -0.09279 8 1PZ 0.09325 -0.02469 0.07595 0.10016 -0.08960 9 3 C 1S -0.30301 0.30019 0.05095 0.05146 -0.29592 10 1PX 0.12413 -0.04418 -0.00545 0.07702 -0.06861 11 1PY 0.13662 -0.17466 -0.08884 -0.05476 0.23492 12 1PZ -0.27968 0.01845 -0.13391 -0.20520 0.24382 13 4 C 1S 0.20774 -0.31180 0.16059 0.18477 0.00169 14 1PX 0.11536 0.03830 0.00075 -0.02902 0.07686 15 1PY 0.28952 -0.26102 -0.03042 -0.00531 -0.01361 16 1PZ -0.26178 0.00229 0.02375 0.02335 -0.16569 17 5 C 1S 0.05497 -0.08459 0.37195 -0.10143 -0.04419 18 1PX 0.05684 -0.06751 0.28407 -0.13236 -0.01695 19 1PY -0.04343 -0.02649 0.11971 -0.08232 -0.04699 20 1PZ -0.05608 0.03904 -0.21360 0.11759 -0.01084 21 6 H 1S 0.04860 -0.30265 -0.17672 -0.22392 0.49864 22 7 H 1S -0.07337 0.02723 -0.22731 -0.21662 0.13489 23 8 C 1S 0.19524 0.14922 0.05289 0.26580 0.16674 24 1PX -0.07148 0.05907 -0.00835 0.11371 0.09058 25 1PY -0.06015 0.11021 0.07733 0.36739 0.23020 26 1PZ 0.10315 0.04329 0.04703 0.04465 0.02120 27 9 C 1S -0.08181 -0.11701 -0.02678 -0.17077 -0.11650 28 1PX -0.02821 0.03186 0.01376 0.10393 0.10255 29 1PY 0.07880 0.17650 0.09618 0.41604 0.25645 30 1PZ 0.04581 0.03706 0.03236 0.10506 0.02028 31 10 C 1S -0.06011 0.07695 -0.22723 0.06379 0.01195 32 1PX 0.05153 -0.07395 0.36278 -0.15197 -0.02614 33 1PY -0.01773 -0.04317 0.17033 -0.17740 -0.12384 34 1PZ -0.07108 0.05806 -0.29334 0.05612 -0.03420 35 11 H 1S 0.06028 0.00214 -0.08665 0.17149 0.12535 36 12 H 1S -0.05376 -0.00091 -0.07668 -0.04672 -0.10757 37 13 H 1S 0.09137 0.00368 -0.00826 -0.09966 -0.10377 38 14 H 1S -0.03680 -0.02066 -0.04412 -0.10111 -0.01029 39 15 S 1S 0.00657 0.00231 0.00274 0.00132 0.00023 40 1PX 0.01658 0.00800 -0.00029 -0.00243 -0.00295 41 1PY -0.01056 -0.00562 -0.00317 0.00264 -0.00333 42 1PZ 0.00272 0.01296 -0.00319 -0.00746 -0.00810 43 1D 0 -0.00850 0.00303 0.00366 0.00586 -0.00357 44 1D+1 -0.00173 -0.01023 -0.00300 -0.00028 0.00967 45 1D-1 -0.00592 0.00916 0.00556 0.00203 -0.00901 46 1D+2 -0.00729 -0.01096 -0.00577 -0.00440 0.00519 47 1D-2 0.00422 -0.00037 -0.00384 -0.00456 0.00432 48 16 O 1S -0.00322 -0.00155 0.00046 0.00094 -0.00235 49 1PX 0.01575 -0.00885 0.00460 0.00172 0.00689 50 1PY -0.01003 0.00515 0.00373 -0.00070 -0.00375 51 1PZ 0.00537 -0.00921 0.00732 0.00656 0.00336 52 17 H 1S 0.16709 0.01342 -0.16975 -0.15908 -0.00870 53 18 H 1S 0.10637 -0.29716 -0.30485 0.20819 -0.34371 54 19 O 1S 0.00164 0.00128 0.00048 -0.00084 0.00054 55 1PX -0.00684 -0.00319 0.00203 0.00205 0.00121 56 1PY -0.00064 -0.00224 0.00044 0.00278 -0.00024 57 1PZ -0.00201 -0.00749 0.00138 0.00364 0.00509 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21974 0.22278 0.22700 1 1 C 1S -0.12118 -0.06194 -0.07430 -0.05254 -0.05378 2 1PX 0.15702 0.07494 -0.12823 -0.08977 0.04028 3 1PY 0.11709 0.09072 0.02612 -0.02151 -0.16179 4 1PZ -0.23558 -0.09982 0.20388 0.14057 -0.06099 5 2 C 1S -0.16228 -0.14113 -0.18597 -0.10869 0.10284 6 1PX -0.00224 -0.04505 0.19255 0.09718 -0.06715 7 1PY -0.11409 -0.08340 -0.20924 -0.14176 -0.08117 8 1PZ -0.04013 -0.00039 -0.26101 -0.13134 0.09647 9 3 C 1S 0.10199 -0.07970 0.04154 0.01354 0.02852 10 1PX -0.11415 -0.07404 0.04522 0.06649 -0.05646 11 1PY -0.05153 -0.06549 -0.07385 -0.10955 -0.14718 12 1PZ 0.25810 0.10171 -0.15738 -0.18724 0.04873 13 4 C 1S -0.21527 0.00002 0.11863 -0.00151 -0.38420 14 1PX -0.06189 -0.01950 -0.03961 -0.00693 0.02380 15 1PY -0.12497 -0.09524 0.15696 0.26669 0.35135 16 1PZ 0.13966 0.03864 0.07833 0.02295 0.02076 17 5 C 1S 0.16366 0.06899 0.04043 0.03836 0.12069 18 1PX 0.14702 0.03842 0.03834 -0.13344 0.05846 19 1PY 0.12386 -0.16449 -0.00283 -0.01665 -0.00859 20 1PZ -0.11767 -0.13517 -0.03186 0.13849 -0.08025 21 6 H 1S 0.12084 0.11175 -0.18292 -0.17765 -0.04457 22 7 H 1S 0.20301 0.12757 0.46951 0.26514 -0.11758 23 8 C 1S 0.12415 0.23994 0.03264 -0.05778 0.08266 24 1PX -0.03319 -0.01333 0.04148 -0.06459 -0.03657 25 1PY 0.09177 0.08408 0.10502 0.03684 0.07357 26 1PZ 0.08207 0.06461 0.00378 0.08035 0.06451 27 9 C 1S -0.08334 -0.03388 -0.11451 0.19040 -0.08589 28 1PX -0.10733 0.15900 -0.15304 0.11559 0.16347 29 1PY 0.12350 0.23126 0.04381 0.10998 0.05265 30 1PZ 0.17495 -0.05420 0.18503 -0.06726 -0.14126 31 10 C 1S -0.03895 0.03084 -0.27222 0.39432 -0.23993 32 1PX 0.22156 0.07676 -0.09870 0.12167 -0.01097 33 1PY -0.13497 0.48745 0.03205 -0.00474 -0.00695 34 1PZ -0.29071 0.17774 0.11804 -0.13432 0.01379 35 11 H 1S 0.09135 -0.47140 0.16976 -0.27414 0.17890 36 12 H 1S -0.32223 0.32339 0.31998 -0.39285 0.17018 37 13 H 1S 0.17679 -0.18637 0.24228 -0.26528 -0.15091 38 14 H 1S -0.18646 0.01633 -0.14825 -0.10487 0.20480 39 15 S 1S -0.00189 0.00080 -0.00175 -0.00091 -0.00087 40 1PX 0.00307 0.00321 0.00018 -0.00057 -0.00218 41 1PY 0.00198 -0.00069 0.00315 0.00255 0.00021 42 1PZ 0.00472 0.00169 0.00458 0.00254 -0.00286 43 1D 0 0.00621 -0.00021 -0.00427 -0.00388 0.00905 44 1D+1 -0.00682 -0.00544 -0.00131 -0.00131 -0.00426 45 1D-1 -0.00663 -0.00697 0.00085 -0.00127 -0.00507 46 1D+2 0.00066 0.00026 0.00255 0.00478 0.00022 47 1D-2 -0.00066 0.00073 -0.00701 -0.00314 -0.00240 48 16 O 1S -0.00002 -0.00044 0.00133 0.00166 -0.00104 49 1PX -0.00411 0.00372 -0.00358 0.00027 0.00021 50 1PY 0.00517 0.00112 0.00088 0.00059 0.00582 51 1PZ -0.00888 -0.00131 -0.00092 0.00012 -0.00277 52 17 H 1S 0.04027 -0.09503 0.05172 0.23775 0.57914 53 18 H 1S 0.33113 0.16397 -0.11729 -0.09502 0.02051 54 19 O 1S 0.00012 0.00018 -0.00114 -0.00063 0.00040 55 1PX -0.00119 -0.00083 -0.00007 0.00079 0.00183 56 1PY -0.00143 -0.00004 0.00109 0.00079 -0.00078 57 1PZ -0.00121 0.00002 -0.00423 -0.00195 0.00322 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27505 0.28504 0.29044 1 1 C 1S -0.02117 0.03326 0.00250 0.00323 0.00011 2 1PX 0.00171 0.01363 -0.00374 -0.00150 -0.00509 3 1PY 0.14191 0.05752 0.00048 0.00411 0.00179 4 1PZ 0.00937 -0.02713 -0.00106 0.00197 -0.00773 5 2 C 1S -0.21701 -0.08034 -0.00046 -0.01588 -0.01945 6 1PX 0.01170 -0.03175 0.00551 0.02390 0.01813 7 1PY -0.07475 0.03341 0.00171 0.00498 -0.00654 8 1PZ -0.08052 0.02375 -0.00119 0.01864 0.03391 9 3 C 1S 0.06100 0.04092 0.00899 -0.00529 0.00685 10 1PX 0.02517 -0.00334 -0.01619 0.00978 -0.01259 11 1PY 0.02001 0.04010 0.00620 -0.00181 -0.00301 12 1PZ -0.03825 0.03305 -0.02110 0.00226 -0.00974 13 4 C 1S 0.16181 0.00788 0.00413 0.00364 -0.00137 14 1PX -0.03965 -0.00725 0.00677 -0.00262 0.00206 15 1PY -0.15600 -0.07099 -0.00105 -0.00088 -0.00006 16 1PZ 0.04948 0.01093 0.00011 -0.00219 0.00139 17 5 C 1S 0.09443 -0.01336 -0.00049 -0.00077 0.00333 18 1PX 0.02142 0.09198 0.00083 -0.00289 0.00281 19 1PY 0.14177 0.07157 -0.00035 -0.00035 -0.00098 20 1PZ 0.05469 -0.06288 0.00101 -0.00036 -0.00125 21 6 H 1S -0.05830 0.00402 -0.00233 0.00138 -0.00171 22 7 H 1S 0.21818 0.03072 0.00145 0.00390 0.00163 23 8 C 1S -0.01374 -0.02572 -0.00135 0.00213 0.00534 24 1PX -0.15775 -0.07142 0.00101 -0.01222 0.00089 25 1PY 0.03326 -0.20896 0.00050 -0.00361 0.00013 26 1PZ 0.18906 -0.01945 -0.00129 -0.00906 0.00654 27 9 C 1S -0.13851 0.53332 -0.00029 0.00372 -0.00179 28 1PX 0.30172 0.07318 -0.00068 0.00288 -0.00006 29 1PY -0.08960 0.19302 -0.00065 -0.00290 0.00417 30 1PZ -0.36093 0.00903 0.00003 0.00152 -0.00193 31 10 C 1S -0.12874 -0.23336 -0.00029 0.00106 -0.00213 32 1PX 0.00449 -0.06337 -0.00093 -0.00050 0.00106 33 1PY -0.14810 -0.08666 -0.00020 -0.00023 0.00118 34 1PZ -0.08239 0.02310 0.00015 0.00124 -0.00144 35 11 H 1S 0.21804 0.27066 0.00047 -0.00017 0.00036 36 12 H 1S -0.03663 0.13894 0.00065 -0.00002 0.00066 37 13 H 1S -0.24199 -0.49192 0.00077 -0.00175 -0.00093 38 14 H 1S 0.49641 -0.41835 0.00034 -0.00121 0.00015 39 15 S 1S 0.00038 0.00052 -0.11568 -0.00104 -0.06753 40 1PX 0.00551 0.00216 0.00460 -0.03518 -0.02575 41 1PY 0.00101 0.00117 -0.00329 -0.01121 -0.01405 42 1PZ 0.00623 0.00424 0.01821 -0.02121 0.06727 43 1D 0 -0.00302 -0.00234 0.40024 0.79322 0.00660 44 1D+1 -0.00520 -0.00539 -0.19953 0.29396 0.81996 45 1D-1 0.00036 0.00328 -0.43108 -0.17709 0.36526 46 1D+2 -0.00278 -0.00058 0.26038 -0.21993 0.20926 47 1D-2 -0.00132 0.00323 0.64471 -0.43595 0.31335 48 16 O 1S 0.00095 -0.00002 0.06118 0.00311 0.04731 49 1PX -0.00192 -0.00266 -0.13473 0.03281 -0.04580 50 1PY -0.00177 -0.00081 0.06045 0.00982 0.11888 51 1PZ -0.00189 -0.00189 0.17356 0.03960 0.07418 52 17 H 1S -0.25044 -0.06140 -0.00277 -0.00297 0.00117 53 18 H 1S 0.05734 0.01752 -0.00217 -0.00241 0.00193 54 19 O 1S -0.00071 0.00011 0.06418 0.00169 0.04118 55 1PX -0.00312 -0.00034 -0.06460 0.06325 0.00618 56 1PY 0.00038 0.00015 -0.19461 0.01626 -0.11783 57 1PZ -0.00465 -0.00192 0.11898 0.06366 -0.01584 56 57 V V Eigenvalues -- 0.29772 0.32660 1 1 C 1S 0.00392 -0.00084 2 1PX 0.00140 -0.00087 3 1PY 0.00338 0.00055 4 1PZ 0.00162 -0.00050 5 2 C 1S -0.00573 -0.00152 6 1PX -0.00026 0.00085 7 1PY 0.01062 -0.00034 8 1PZ 0.01540 0.00164 9 3 C 1S 0.01719 -0.01428 10 1PX -0.02818 0.02758 11 1PY 0.00996 -0.00317 12 1PZ -0.01592 0.01315 13 4 C 1S 0.00096 -0.00022 14 1PX 0.00241 -0.00036 15 1PY -0.00317 -0.00030 16 1PZ 0.00167 -0.00040 17 5 C 1S -0.00076 -0.00071 18 1PX 0.00310 -0.00114 19 1PY 0.00115 0.00069 20 1PZ -0.00014 -0.00085 21 6 H 1S -0.00506 0.00006 22 7 H 1S -0.00532 0.00064 23 8 C 1S 0.00234 0.00056 24 1PX 0.00092 0.00003 25 1PY -0.00003 0.00184 26 1PZ 0.00244 0.00101 27 9 C 1S -0.00079 -0.00111 28 1PX 0.00067 -0.00058 29 1PY 0.00194 0.00054 30 1PZ -0.00042 -0.00046 31 10 C 1S -0.00129 0.00009 32 1PX -0.00004 0.00008 33 1PY -0.00046 0.00021 34 1PZ -0.00010 0.00014 35 11 H 1S 0.00092 -0.00019 36 12 H 1S 0.00079 -0.00014 37 13 H 1S -0.00080 0.00059 38 14 H 1S -0.00016 0.00082 39 15 S 1S -0.02883 -0.02097 40 1PX -0.00626 0.08268 41 1PY -0.01390 -0.19708 42 1PZ 0.01386 -0.03228 43 1D 0 -0.24834 0.30919 44 1D+1 0.20794 -0.32994 45 1D-1 -0.50378 0.55533 46 1D+2 0.64839 0.54578 47 1D-2 -0.41866 -0.16135 48 16 O 1S 0.01526 -0.07296 49 1PX -0.13446 0.08437 50 1PY 0.00317 -0.16522 51 1PZ -0.04463 -0.04245 52 17 H 1S -0.00198 -0.00091 53 18 H 1S -0.00174 0.00026 54 19 O 1S 0.01954 0.10658 55 1PX 0.11301 0.08689 56 1PY -0.01903 -0.23162 57 1PZ 0.09247 -0.02850 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX -0.02176 0.94280 3 1PY -0.03360 0.02744 0.97483 4 1PZ 0.05852 -0.06800 -0.02357 0.98002 5 2 C 1S 0.29602 -0.05270 0.49199 -0.08431 1.12057 6 1PX 0.03673 0.47353 0.06183 0.25391 -0.06161 7 1PY -0.49039 0.02378 -0.62866 0.06146 0.04144 8 1PZ 0.04752 0.34410 0.09802 0.34732 0.01001 9 3 C 1S 0.00320 -0.01749 -0.00394 -0.00728 -0.02762 10 1PX -0.00469 0.05679 -0.00635 0.05583 0.03948 11 1PY -0.00181 -0.00960 0.00587 -0.03107 -0.01705 12 1PZ -0.00878 0.00426 0.01303 0.02590 0.00071 13 4 C 1S 0.28481 0.23935 -0.26116 -0.33555 0.00074 14 1PX -0.18663 0.32246 0.17252 0.43260 0.00564 15 1PY 0.27030 0.19041 -0.12321 -0.27471 -0.01059 16 1PZ 0.36158 0.45949 -0.30334 -0.16419 -0.00045 17 5 C 1S -0.02153 -0.01865 -0.00195 0.00516 -0.01360 18 1PX 0.01033 -0.01544 -0.00675 -0.02210 0.00842 19 1PY 0.01083 0.05245 -0.01010 0.01784 -0.01191 20 1PZ -0.00937 -0.01054 -0.01404 -0.00909 -0.01301 21 6 H 1S 0.04486 0.03818 -0.03204 -0.04143 0.01083 22 7 H 1S -0.01357 0.01395 -0.00947 0.01673 0.56478 23 8 C 1S -0.00180 0.00977 -0.01131 0.01789 0.26601 24 1PX 0.00388 -0.01127 0.02279 -0.02555 -0.33582 25 1PY 0.00131 -0.03012 0.00218 -0.01116 -0.21772 26 1PZ 0.00060 0.00760 -0.00178 0.00766 0.23280 27 9 C 1S 0.01985 -0.01591 0.02845 -0.01493 -0.01837 28 1PX -0.02967 -0.08098 -0.04643 -0.05241 0.03109 29 1PY -0.01221 0.06745 -0.01489 0.04686 0.01158 30 1PZ -0.02095 -0.09051 -0.03753 -0.05741 -0.00853 31 10 C 1S 0.00387 0.00171 0.00166 -0.00079 0.01853 32 1PX -0.00641 -0.01862 -0.00195 -0.01107 -0.02735 33 1PY -0.00166 0.00481 0.00074 0.00620 -0.00213 34 1PZ 0.00396 -0.01224 -0.00055 -0.01418 0.01013 35 11 H 1S -0.00202 -0.00552 0.00098 -0.00055 0.00503 36 12 H 1S -0.00127 0.00340 -0.00180 0.00184 -0.00817 37 13 H 1S -0.00603 0.00991 -0.00933 0.00943 0.05530 38 14 H 1S 0.00392 -0.00101 0.00501 -0.00313 -0.01958 39 15 S 1S -0.00804 0.07887 0.00015 0.05525 0.01507 40 1PX 0.01045 -0.08487 0.00194 -0.06543 0.07999 41 1PY -0.00971 -0.01171 -0.00910 0.00082 0.01050 42 1PZ 0.00700 -0.03302 0.00450 -0.02070 0.10933 43 1D 0 0.00001 -0.01679 -0.00015 -0.01111 0.01643 44 1D+1 0.00135 -0.01382 0.00244 -0.01219 0.02086 45 1D-1 -0.00283 -0.01037 -0.00544 -0.00716 -0.00838 46 1D+2 -0.00552 0.02375 -0.00270 0.01913 0.00595 47 1D-2 -0.00485 0.03206 -0.00373 0.02482 -0.00709 48 16 O 1S -0.00324 0.01063 -0.00106 0.01123 0.00871 49 1PX -0.01048 0.13566 0.00241 0.10116 -0.01719 50 1PY 0.00457 -0.02841 0.00352 -0.01730 -0.00408 51 1PZ -0.01583 0.07037 -0.00405 0.05219 -0.02670 52 17 H 1S -0.01478 -0.01744 0.00208 0.00318 0.03948 53 18 H 1S 0.57055 -0.39628 -0.36559 0.59042 -0.02202 54 19 O 1S 0.00540 -0.01206 0.00389 -0.01091 0.00262 55 1PX 0.00010 0.05688 0.00445 0.04043 -0.03643 56 1PY -0.01368 0.05647 -0.00869 0.04312 -0.01262 57 1PZ 0.00109 0.03299 0.00246 0.01945 -0.04791 6 7 8 9 10 6 1PX 1.08887 7 1PY -0.02642 1.02310 8 1PZ 0.03471 0.03542 1.11325 9 3 C 1S 0.01508 0.01033 0.03402 1.12765 10 1PX -0.20460 -0.01352 -0.19671 0.04637 0.80897 11 1PY 0.04383 -0.01540 0.06361 -0.03413 0.03047 12 1PZ -0.07450 0.01037 -0.07516 -0.04652 -0.09329 13 4 C 1S -0.00745 0.00958 0.00613 0.29439 -0.16692 14 1PX -0.06198 -0.01517 -0.06321 0.14788 0.48986 15 1PY -0.00537 0.02470 -0.01666 0.24747 -0.15107 16 1PZ -0.04240 0.02132 -0.02325 -0.41320 0.45096 17 5 C 1S -0.01723 -0.00731 0.02656 0.26428 0.13752 18 1PX 0.01045 0.01211 -0.01136 -0.17140 0.10798 19 1PY -0.02338 0.00015 0.02425 -0.42966 -0.26657 20 1PZ -0.02315 -0.01171 0.01826 -0.05107 0.04554 21 6 H 1S -0.00404 -0.00242 -0.00824 0.57151 0.22612 22 7 H 1S -0.40256 0.43900 0.53222 0.01159 -0.01584 23 8 C 1S 0.33028 0.21591 -0.26800 -0.01025 -0.01460 24 1PX -0.20934 -0.26359 0.36973 -0.00861 0.01136 25 1PY -0.27325 -0.07648 0.17238 0.00850 0.02405 26 1PZ 0.35484 0.17368 -0.04319 0.01222 0.00885 27 9 C 1S -0.00256 -0.01546 -0.00032 0.01876 0.01789 28 1PX -0.01693 0.01420 -0.04671 -0.01127 0.04186 29 1PY 0.02843 0.00660 -0.00913 -0.02272 -0.04919 30 1PZ -0.02545 0.00505 -0.02715 -0.01480 0.04151 31 10 C 1S 0.02881 0.01378 -0.01412 -0.01911 -0.00186 32 1PX 0.00167 -0.01349 0.04659 0.00934 0.02685 33 1PY -0.02831 -0.00627 -0.01323 0.03279 -0.02159 34 1PZ 0.05267 0.01555 0.01920 -0.00109 0.03195 35 11 H 1S 0.00276 0.00196 -0.00693 0.05666 0.02088 36 12 H 1S -0.00978 -0.00503 0.01044 -0.02032 -0.00550 37 13 H 1S 0.04936 0.04071 -0.03980 0.00500 -0.00415 38 14 H 1S -0.01684 -0.01040 0.01288 -0.00780 -0.00354 39 15 S 1S -0.05290 0.00028 -0.07186 0.02225 -0.10859 40 1PX -0.13441 0.00698 -0.19635 -0.00294 0.06418 41 1PY -0.02436 0.02749 -0.03060 -0.02203 0.03389 42 1PZ -0.25975 0.00111 -0.27040 -0.03324 0.03271 43 1D 0 -0.03702 0.00301 -0.03082 -0.00239 0.01184 44 1D+1 -0.03036 0.00047 -0.04921 -0.00123 -0.00329 45 1D-1 0.03225 0.01148 0.03517 0.00105 0.03533 46 1D+2 -0.01248 0.00452 -0.02588 0.00203 -0.04260 47 1D-2 0.01372 0.00544 0.01025 0.00400 -0.03797 48 16 O 1S -0.03946 0.00194 -0.03313 -0.00037 -0.08091 49 1PX -0.01038 -0.01170 -0.00878 0.09428 -0.37811 50 1PY 0.00497 -0.00331 0.02539 -0.03046 0.09877 51 1PZ 0.03372 -0.00086 0.04403 0.03049 -0.13331 52 17 H 1S 0.01812 -0.06034 0.01926 -0.01773 0.01060 53 18 H 1S -0.00294 0.02562 -0.00204 0.04056 -0.00269 54 19 O 1S -0.00463 -0.00613 -0.00503 0.00093 0.01025 55 1PX 0.05896 -0.00721 0.08550 0.00319 -0.03329 56 1PY 0.02335 0.00833 0.02051 0.00765 -0.05310 57 1PZ 0.10687 -0.00261 0.10610 0.01148 -0.00508 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.05966 0.98537 13 4 C 1S -0.22780 0.40211 1.10374 14 1PX -0.25818 0.42723 0.01117 1.13450 15 1PY -0.04553 0.26676 -0.07374 0.00859 1.08362 16 1PZ 0.22256 -0.27559 0.00982 0.06321 -0.00090 17 5 C 1S 0.45197 0.04960 -0.00492 -0.01439 -0.01993 18 1PX -0.28828 0.02807 0.00362 0.01193 0.01330 19 1PY -0.56454 -0.09058 0.00903 0.00519 0.02477 20 1PZ -0.09709 0.11726 0.00176 0.01470 0.01898 21 6 H 1S -0.40277 -0.64969 -0.02076 -0.00992 -0.01400 22 7 H 1S 0.00579 -0.00127 0.04527 -0.02961 0.03780 23 8 C 1S -0.02070 -0.01115 -0.02038 -0.01000 -0.01470 24 1PX -0.02139 -0.00574 0.00581 -0.00527 0.00628 25 1PY 0.01199 0.00127 0.01528 0.02033 0.00974 26 1PZ 0.02747 0.01068 -0.00338 -0.05215 -0.00214 27 9 C 1S 0.02896 0.00785 0.00308 0.00400 0.00079 28 1PX -0.02093 0.01189 -0.00301 0.01728 0.00042 29 1PY -0.03120 -0.01610 -0.00535 -0.01396 -0.00303 30 1PZ -0.02353 0.01315 -0.00342 0.02193 -0.00033 31 10 C 1S -0.00833 0.01120 0.01958 -0.00322 0.01631 32 1PX 0.01288 0.00984 -0.03720 -0.09729 -0.02333 33 1PY 0.02987 -0.00235 -0.00201 0.05684 -0.00279 34 1PZ -0.02279 0.00508 -0.00878 -0.09987 -0.00030 35 11 H 1S 0.07226 0.00025 -0.00696 0.00123 -0.00863 36 12 H 1S -0.02325 -0.00332 0.00447 0.00076 0.00502 37 13 H 1S 0.00796 -0.00038 -0.00198 -0.00725 -0.00181 38 14 H 1S -0.01287 -0.00275 -0.00094 0.00476 -0.00046 39 15 S 1S 0.03155 -0.04277 -0.00026 0.01220 -0.00048 40 1PX -0.02667 0.01916 0.00115 0.08089 0.00051 41 1PY -0.01570 0.01784 -0.00036 0.05916 -0.00442 42 1PZ -0.00229 0.01783 -0.00985 0.18785 -0.01639 43 1D 0 -0.00521 0.00617 0.00416 0.00930 0.00277 44 1D+1 0.00224 -0.00040 -0.00170 0.01338 -0.00044 45 1D-1 -0.01348 0.01101 0.00192 -0.03541 0.00404 46 1D+2 0.01208 -0.01210 0.00217 0.02818 -0.00113 47 1D-2 0.01240 -0.01058 0.00249 -0.00814 0.00099 48 16 O 1S 0.02931 -0.02673 -0.00277 0.07540 -0.00479 49 1PX 0.13392 -0.15283 0.00050 0.06070 -0.00659 50 1PY -0.00432 0.03770 0.00523 0.00492 -0.00117 51 1PZ 0.04290 -0.02693 -0.01551 0.00530 -0.00603 52 17 H 1S -0.00647 -0.00901 0.57446 -0.05269 -0.79000 53 18 H 1S -0.03270 0.05707 -0.01923 0.00803 -0.01305 54 19 O 1S -0.00170 0.00317 0.00008 -0.00606 0.00062 55 1PX 0.01298 -0.00935 -0.00184 -0.05656 -0.00018 56 1PY 0.01348 -0.01971 0.00009 -0.01238 0.00013 57 1PZ -0.00134 -0.00364 0.00402 -0.10395 0.00777 16 17 18 19 20 16 1PZ 1.01793 17 5 C 1S 0.01041 1.10025 18 1PX -0.01098 -0.01663 0.97745 19 1PY -0.02494 -0.00497 -0.00777 0.96962 20 1PZ 0.00414 0.01317 0.00636 -0.00359 0.97456 21 6 H 1S 0.02342 -0.02155 0.01446 0.03557 -0.00415 22 7 H 1S 0.04461 0.04052 -0.02411 0.03186 0.04168 23 8 C 1S -0.01178 0.27440 -0.19664 0.25651 0.33924 24 1PX 0.02020 0.20877 0.02051 0.15287 0.30781 25 1PY 0.01322 -0.25404 0.13242 -0.11308 -0.31891 26 1PZ -0.03493 -0.33939 0.29280 -0.33641 -0.23548 27 9 C 1S 0.00145 -0.01216 0.00425 -0.01107 -0.01077 28 1PX 0.00879 -0.01092 0.01069 0.00139 0.00299 29 1PY -0.00940 0.01987 -0.01923 0.01199 0.02076 30 1PZ 0.01119 0.01950 -0.00862 0.00728 0.02494 31 10 C 1S -0.03105 0.33159 0.36347 0.17272 -0.29133 32 1PX 0.00551 -0.38347 0.10461 -0.36720 0.67632 33 1PY 0.03226 -0.17389 -0.36251 0.13941 -0.03485 34 1PZ -0.04106 0.30894 0.67036 -0.02621 0.22596 35 11 H 1S 0.01242 -0.00678 -0.00758 0.00969 0.01349 36 12 H 1S -0.00474 -0.00897 -0.01146 -0.01726 -0.00044 37 13 H 1S -0.00565 -0.01743 0.01021 -0.01479 -0.01767 38 14 H 1S 0.00383 0.05406 -0.03083 0.04468 0.05494 39 15 S 1S 0.00210 -0.00282 -0.00631 0.00658 -0.00424 40 1PX 0.04025 -0.00782 -0.00791 0.02509 -0.00223 41 1PY 0.02306 -0.00922 0.01145 0.01447 0.00596 42 1PZ 0.11137 -0.01924 0.03832 0.00853 0.01859 43 1D 0 -0.00121 -0.00160 0.00133 0.00101 -0.00083 44 1D+1 0.00850 0.00010 0.00088 -0.00102 0.00056 45 1D-1 -0.02166 0.00503 -0.00843 -0.00303 -0.00387 46 1D+2 0.00877 -0.00624 0.00075 0.01068 0.00034 47 1D-2 -0.00866 0.00344 -0.00415 -0.00092 -0.00105 48 16 O 1S 0.03685 -0.00806 0.01664 -0.00225 0.00874 49 1PX 0.02661 -0.01699 -0.00767 0.01479 -0.01204 50 1PY 0.00177 -0.01045 -0.01170 0.01089 -0.01346 51 1PZ 0.01436 -0.01039 0.00854 0.00201 0.00503 52 17 H 1S 0.01525 0.04494 -0.03045 -0.05921 -0.01109 53 18 H 1S -0.02054 0.00418 -0.00123 -0.00503 0.00271 54 19 O 1S -0.00050 0.00180 -0.00095 -0.00319 0.00009 55 1PX -0.02638 0.00548 0.00125 -0.01710 0.00035 56 1PY -0.01369 -0.00097 -0.00541 0.00620 -0.00434 57 1PZ -0.06092 0.01134 -0.01670 -0.00775 -0.00610 21 22 23 24 25 21 6 H 1S 0.85683 22 7 H 1S 0.00875 0.83223 23 8 C 1S 0.03913 -0.01132 1.08380 24 1PX 0.02724 0.00987 0.00081 0.94744 25 1PY -0.03151 0.01536 -0.00365 -0.00610 0.95044 26 1PZ -0.04129 0.00184 -0.00869 0.02256 -0.00344 27 9 C 1S -0.00740 -0.00964 0.33246 0.12834 0.46866 28 1PX 0.00375 0.00264 -0.13221 0.46250 -0.35676 29 1PY 0.00874 0.00707 -0.49622 -0.35375 -0.43450 30 1PZ 0.00734 0.00782 -0.10974 0.31718 -0.31513 31 10 C 1S -0.00920 -0.00598 -0.01106 -0.00854 0.00468 32 1PX 0.01483 0.00905 0.01710 0.00557 -0.01878 33 1PY -0.00678 -0.00085 -0.01467 0.00087 0.00980 34 1PZ 0.00323 -0.00313 -0.01658 -0.00724 0.01541 35 11 H 1S 0.00193 -0.00310 -0.01734 -0.01117 0.01250 36 12 H 1S 0.01823 0.00943 0.05333 0.03557 -0.03881 37 13 H 1S -0.00342 0.00520 -0.00919 0.01032 -0.00962 38 14 H 1S 0.00987 0.01701 -0.00863 -0.01841 -0.00699 39 15 S 1S 0.00617 -0.00072 -0.00673 0.00476 0.00288 40 1PX 0.01827 -0.00107 0.03424 -0.06295 -0.01398 41 1PY -0.01291 0.00707 0.01314 -0.02731 0.00239 42 1PZ -0.01984 0.01509 0.00400 -0.01224 0.00017 43 1D 0 -0.00165 0.00597 -0.00057 -0.00191 0.00053 44 1D+1 -0.00266 -0.00347 0.00753 -0.01667 -0.00402 45 1D-1 0.00775 0.00709 0.00394 -0.00606 -0.00233 46 1D+2 -0.00584 -0.00388 0.00252 -0.00522 -0.00146 47 1D-2 -0.00680 -0.00258 -0.00087 0.00092 0.00140 48 16 O 1S -0.00384 0.00359 -0.00414 0.00427 0.00345 49 1PX 0.00328 -0.01320 -0.02669 0.03340 0.01388 50 1PY -0.01071 0.01015 -0.01003 0.00751 0.00340 51 1PZ -0.00374 0.00531 -0.01771 0.01655 0.01027 52 17 H 1S -0.01180 -0.01022 0.00584 -0.00253 -0.00618 53 18 H 1S -0.01503 -0.01422 0.04528 -0.05305 -0.03083 54 19 O 1S 0.00226 0.00013 -0.00087 0.00150 -0.00140 55 1PX -0.00556 0.00067 -0.02309 0.02397 0.01454 56 1PY -0.00058 -0.00153 -0.00504 0.00814 0.00431 57 1PZ 0.00879 -0.00551 -0.00623 0.01282 0.00084 26 27 28 29 30 26 1PZ 0.94873 27 9 C 1S 0.09932 1.12163 28 1PX 0.31786 0.01798 1.09721 29 1PY -0.30710 0.06127 -0.00323 1.03472 30 1PZ 0.44288 0.01574 -0.05518 0.00181 1.10446 31 10 C 1S 0.01002 -0.01918 -0.01499 -0.00177 0.01034 32 1PX -0.01592 -0.00431 -0.13017 0.05495 -0.11351 33 1PY 0.00532 -0.01527 0.04771 -0.04365 0.07118 34 1PZ 0.01393 -0.00835 -0.12262 0.06147 -0.11568 35 11 H 1S 0.01829 0.00134 0.00701 -0.00571 -0.00925 36 12 H 1S -0.05588 0.00680 0.00550 0.00296 -0.00219 37 13 H 1S -0.01690 0.55617 0.57699 0.38144 -0.41749 38 14 H 1S 0.01127 0.55653 -0.36804 0.41221 0.58961 39 15 S 1S -0.00248 0.00418 0.00799 -0.01079 0.00870 40 1PX -0.03573 0.00152 0.02593 -0.01027 0.02155 41 1PY -0.01402 -0.00040 -0.00002 0.00129 -0.00028 42 1PZ -0.00758 0.00622 0.05343 -0.03387 0.05092 43 1D 0 -0.00071 0.00050 0.00602 -0.00312 0.00523 44 1D+1 -0.00417 -0.00021 0.00106 0.00130 0.00013 45 1D-1 0.00078 -0.00192 -0.00972 0.00705 -0.01035 46 1D+2 -0.00274 0.00018 -0.00100 0.00065 -0.00081 47 1D-2 -0.00043 -0.00053 -0.00510 0.00201 -0.00472 48 16 O 1S 0.00176 0.00189 0.00993 -0.00802 0.01022 49 1PX 0.00614 0.00464 0.01960 -0.01871 0.02163 50 1PY 0.00250 0.00075 0.01445 -0.00915 0.01419 51 1PZ 0.00273 0.00285 -0.00046 -0.00542 0.00132 52 17 H 1S 0.00387 0.00453 -0.00684 -0.00263 -0.00624 53 18 H 1S 0.02704 -0.00612 0.01359 0.00535 0.00848 54 19 O 1S 0.00122 -0.00052 0.00347 -0.00170 0.00289 55 1PX 0.00383 -0.00077 0.00525 -0.00701 0.00687 56 1PY 0.00240 0.00090 -0.01207 0.00334 -0.01040 57 1PZ 0.00593 -0.00317 -0.02446 0.01379 -0.02317 31 32 33 34 35 31 10 C 1S 1.12366 32 1PX 0.04880 1.02643 33 1PY 0.02264 0.00603 1.12477 34 1PZ -0.04011 -0.00984 0.05622 1.04498 35 11 H 1S 0.55456 0.29585 0.74815 0.08213 0.83888 36 12 H 1S 0.55738 0.32181 -0.46747 -0.57576 0.00345 37 13 H 1S 0.00049 -0.00285 0.00683 0.00962 0.03914 38 14 H 1S 0.00722 0.00280 0.00527 0.00186 -0.00193 39 15 S 1S 0.00395 0.01895 -0.01400 0.02509 -0.00176 40 1PX 0.00335 -0.01260 0.00060 -0.00430 -0.00265 41 1PY 0.00125 0.00186 -0.00407 0.00475 -0.00240 42 1PZ 0.00335 -0.00241 -0.00532 0.00482 -0.00474 43 1D 0 -0.00010 0.00039 -0.00020 0.00059 -0.00004 44 1D+1 0.00046 -0.00210 0.00075 -0.00153 0.00010 45 1D-1 -0.00167 -0.00681 0.00561 -0.00931 0.00147 46 1D+2 0.00220 0.01197 -0.00884 0.01520 -0.00194 47 1D-2 0.00019 0.00603 -0.00307 0.00556 0.00012 48 16 O 1S 0.00322 0.00762 -0.00808 0.01341 -0.00177 49 1PX 0.01087 0.05877 -0.04062 0.07513 -0.00520 50 1PY -0.00033 0.01306 -0.00630 0.01392 0.00001 51 1PZ 0.00570 0.01712 -0.01360 0.02441 -0.00273 52 17 H 1S -0.00506 0.01083 0.00279 0.00089 0.01036 53 18 H 1S 0.00459 -0.00937 0.00057 -0.00200 0.00059 54 19 O 1S -0.00056 -0.00359 0.00263 -0.00444 0.00059 55 1PX -0.00158 0.00953 -0.00211 0.00570 0.00222 56 1PY 0.00135 0.01381 -0.00842 0.01536 -0.00096 57 1PZ -0.00222 -0.00179 0.00476 -0.00637 0.00272 36 37 38 39 40 36 12 H 1S 0.84340 37 13 H 1S -0.00153 0.84105 38 14 H 1S 0.00619 0.00614 0.83898 39 15 S 1S 0.00090 -0.00176 0.00106 1.88224 40 1PX 0.00147 0.00456 0.00155 -0.16258 0.81783 41 1PY 0.00103 0.00189 0.00095 -0.13070 0.04540 42 1PZ 0.00051 -0.00188 0.00120 0.15661 -0.02692 43 1D 0 -0.00007 0.00020 -0.00002 0.07641 -0.04073 44 1D+1 -0.00019 0.00138 -0.00011 0.02228 -0.05963 45 1D-1 -0.00040 0.00157 -0.00049 -0.04965 0.03488 46 1D+2 0.00103 -0.00018 0.00024 0.09717 -0.02943 47 1D-2 0.00026 -0.00006 0.00010 0.12758 -0.04136 48 16 O 1S 0.00038 -0.00132 0.00001 0.04117 0.20649 49 1PX 0.00251 -0.00578 0.00036 -0.08466 0.14640 50 1PY 0.00016 -0.00109 -0.00038 0.17334 0.47372 51 1PZ 0.00029 -0.00317 -0.00020 0.03587 0.43129 52 17 H 1S -0.00377 0.00097 -0.00056 0.00648 -0.00129 53 18 H 1S -0.00053 0.01050 -0.00367 0.00853 0.00927 54 19 O 1S -0.00026 0.00030 0.00018 0.06612 -0.05130 55 1PX -0.00108 -0.00187 0.00078 0.10842 0.58325 56 1PY 0.00064 -0.00077 0.00090 -0.16633 0.11813 57 1PZ -0.00041 0.00086 0.00052 -0.02200 0.00620 41 42 43 44 45 41 1PY 0.79129 42 1PZ -0.02552 0.86872 43 1D 0 -0.06506 0.01181 0.06628 44 1D+1 0.00750 0.05538 0.00774 0.02975 45 1D-1 -0.04777 -0.01391 -0.01817 -0.04090 0.09139 46 1D+2 -0.10423 0.06300 0.06961 0.00180 -0.03126 47 1D-2 -0.02791 0.07523 0.07653 0.02944 -0.04561 48 16 O 1S -0.18873 -0.17909 -0.02533 -0.04244 0.06504 49 1PX 0.37082 0.40338 0.02806 0.03591 -0.19225 50 1PY 0.08154 -0.43243 0.06327 -0.16181 0.12274 51 1PZ -0.31491 0.13936 -0.22855 -0.02103 0.01695 52 17 H 1S -0.00506 0.00535 -0.00228 0.00015 -0.00306 53 18 H 1S 0.00104 0.01663 0.00102 0.00081 -0.00161 54 19 O 1S 0.35354 -0.06438 -0.05956 -0.00316 -0.00264 55 1PX 0.24634 -0.02511 0.00990 0.01895 -0.03563 56 1PY -0.64486 0.26435 0.18060 -0.01903 0.04230 57 1PZ 0.16470 0.50315 -0.08848 -0.11655 0.31128 46 47 48 49 50 46 1D+2 0.12367 47 1D-2 0.05682 0.15888 48 16 O 1S -0.04044 -0.08474 1.88943 49 1PX 0.22028 0.06091 0.08515 1.51492 50 1PY 0.16511 -0.11712 -0.14972 0.12748 1.55292 51 1PZ -0.13229 -0.28909 -0.13249 -0.01760 -0.10469 52 17 H 1S 0.00102 0.00035 0.00572 0.01750 -0.00511 53 18 H 1S 0.00292 0.00101 0.00423 0.00580 -0.00261 54 19 O 1S -0.08997 -0.05887 0.04407 -0.05212 -0.03648 55 1PX -0.14327 0.27829 -0.05813 -0.13468 -0.23834 56 1PY 0.23896 0.23041 -0.05507 0.01125 0.12129 57 1PZ -0.10795 -0.09870 0.08067 -0.16602 0.14694 51 52 53 54 55 51 1PZ 1.65355 52 17 H 1S 0.01252 0.83327 53 18 H 1S 0.00426 -0.01284 0.86339 54 19 O 1S 0.08701 0.00058 -0.00048 1.87499 55 1PX -0.11575 0.00236 -0.00519 -0.05918 1.59886 56 1PY -0.15435 0.00048 0.00171 0.25416 0.09273 57 1PZ -0.05942 -0.00163 -0.00743 -0.02865 -0.01670 56 57 56 1PY 1.44890 57 1PZ -0.00437 1.68967 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.00000 0.94280 3 1PY 0.00000 0.00000 0.97483 4 1PZ 0.00000 0.00000 0.00000 0.98002 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12057 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08887 7 1PY 0.00000 1.02310 8 1PZ 0.00000 0.00000 1.11325 9 3 C 1S 0.00000 0.00000 0.00000 1.12765 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80897 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.00000 0.98537 13 4 C 1S 0.00000 0.00000 1.10374 14 1PX 0.00000 0.00000 0.00000 1.13450 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08362 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01793 17 5 C 1S 0.00000 1.10025 18 1PX 0.00000 0.00000 0.97745 19 1PY 0.00000 0.00000 0.00000 0.96962 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97456 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.85683 22 7 H 1S 0.00000 0.83223 23 8 C 1S 0.00000 0.00000 1.08380 24 1PX 0.00000 0.00000 0.00000 0.94744 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95044 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94873 27 9 C 1S 0.00000 1.12163 28 1PX 0.00000 0.00000 1.09721 29 1PY 0.00000 0.00000 0.00000 1.03472 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.10446 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12366 32 1PX 0.00000 1.02643 33 1PY 0.00000 0.00000 1.12477 34 1PZ 0.00000 0.00000 0.00000 1.04498 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83888 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84340 37 13 H 1S 0.00000 0.84105 38 14 H 1S 0.00000 0.00000 0.83898 39 15 S 1S 0.00000 0.00000 0.00000 1.88224 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81783 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79129 42 1PZ 0.00000 0.86872 43 1D 0 0.00000 0.00000 0.06628 44 1D+1 0.00000 0.00000 0.00000 0.02975 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09139 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.12367 47 1D-2 0.00000 0.15888 48 16 O 1S 0.00000 0.00000 1.88943 49 1PX 0.00000 0.00000 0.00000 1.51492 50 1PY 0.00000 0.00000 0.00000 0.00000 1.55292 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65355 52 17 H 1S 0.00000 0.83327 53 18 H 1S 0.00000 0.00000 0.86339 54 19 O 1S 0.00000 0.00000 0.00000 1.87499 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59886 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.44890 57 1PZ 0.00000 1.68967 Gross orbital populations: 1 1 1 C 1S 1.10803 2 1PX 0.94280 3 1PY 0.97483 4 1PZ 0.98002 5 2 C 1S 1.12057 6 1PX 1.08887 7 1PY 1.02310 8 1PZ 1.11325 9 3 C 1S 1.12765 10 1PX 0.80897 11 1PY 0.95527 12 1PZ 0.98537 13 4 C 1S 1.10374 14 1PX 1.13450 15 1PY 1.08362 16 1PZ 1.01793 17 5 C 1S 1.10025 18 1PX 0.97745 19 1PY 0.96962 20 1PZ 0.97456 21 6 H 1S 0.85683 22 7 H 1S 0.83223 23 8 C 1S 1.08380 24 1PX 0.94744 25 1PY 0.95044 26 1PZ 0.94873 27 9 C 1S 1.12163 28 1PX 1.09721 29 1PY 1.03472 30 1PZ 1.10446 31 10 C 1S 1.12366 32 1PX 1.02643 33 1PY 1.12477 34 1PZ 1.04498 35 11 H 1S 0.83888 36 12 H 1S 0.84340 37 13 H 1S 0.84105 38 14 H 1S 0.83898 39 15 S 1S 1.88224 40 1PX 0.81783 41 1PY 0.79129 42 1PZ 0.86872 43 1D 0 0.06628 44 1D+1 0.02975 45 1D-1 0.09139 46 1D+2 0.12367 47 1D-2 0.15888 48 16 O 1S 1.88943 49 1PX 1.51492 50 1PY 1.55292 51 1PZ 1.65355 52 17 H 1S 0.83327 53 18 H 1S 0.86339 54 19 O 1S 1.87499 55 1PX 1.59886 56 1PY 1.44890 57 1PZ 1.68967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339792 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021873 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832230 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.930405 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843403 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830060 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610824 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833273 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863391 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.005672 2 C -0.345791 3 C 0.122744 4 C -0.339792 5 C -0.021873 6 H 0.143174 7 H 0.167770 8 C 0.069595 9 C -0.358026 10 C -0.319848 11 H 0.161125 12 H 0.156597 13 H 0.158951 14 H 0.161016 15 S 1.169940 16 O -0.610824 17 H 0.166727 18 H 0.136609 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178021 3 C 0.265918 4 C -0.173066 5 C -0.021873 8 C 0.069595 9 C -0.038059 10 C -0.002126 15 S 1.169940 16 O -0.610824 19 O -0.612420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556789585D+02 E-N=-6.274450651774D+02 KE=-3.453931224634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927413 2 O -1.107201 -1.027373 3 O -1.071312 -0.931042 4 O -1.014355 -1.021957 5 O -0.990060 -1.003303 6 O -0.899028 -0.909160 7 O -0.848101 -0.862473 8 O -0.772127 -0.773508 9 O -0.748547 -0.638207 10 O -0.716589 -0.719275 11 O -0.633579 -0.629357 12 O -0.607323 -0.580552 13 O -0.601197 -0.604312 14 O -0.586716 -0.497739 15 O -0.546539 -0.405674 16 O -0.539333 -0.464970 17 O -0.525068 -0.511746 18 O -0.518669 -0.434591 19 O -0.510344 -0.528873 20 O -0.490993 -0.485154 21 O -0.471884 -0.380337 22 O -0.454009 -0.435153 23 O -0.443490 -0.394802 24 O -0.433314 -0.382232 25 O -0.426178 -0.355323 26 O -0.402675 -0.386090 27 O -0.369119 -0.361201 28 O -0.350106 -0.281341 29 O -0.307684 -0.336498 30 V -0.030770 -0.282001 31 V -0.015046 -0.177743 32 V 0.022353 -0.140873 33 V 0.028394 -0.244958 34 V 0.044689 -0.247385 35 V 0.084179 -0.212015 36 V 0.101590 -0.068003 37 V 0.133934 -0.221187 38 V 0.138731 -0.224528 39 V 0.152070 -0.239699 40 V 0.166330 -0.180799 41 V 0.173049 -0.214220 42 V 0.188407 -0.249072 43 V 0.195933 -0.212929 44 V 0.208027 -0.210098 45 V 0.209865 -0.233979 46 V 0.211689 -0.217185 47 V 0.214687 -0.225429 48 V 0.219735 -0.241872 49 V 0.222776 -0.243513 50 V 0.227003 -0.244668 51 V 0.228413 -0.232245 52 V 0.238941 -0.253142 53 V 0.275053 -0.067950 54 V 0.285037 -0.126673 55 V 0.290437 -0.107165 56 V 0.297720 -0.108782 57 V 0.326600 -0.045365 Total kinetic energy from orbitals=-3.453931224634D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||int exo TS||0,1|C,-0.1286124584,-1.311540 9159,1.5734831858|C,-0.2653431621,0.0641527664,1.4584532071|C,0.981434 0988,-1.3329352255,-0.5565271773|C,0.5209921351,-2.0368869996,0.553658 8545|C,1.4140355231,0.0818896489,-0.4004773389|H,1.2996038647,-1.85545 71409,-1.4607282058|H,-0.8459821946,0.6249018853,2.1915875078|C,0.7312 421355,0.8360082949,0.6840424058|C,0.9973737095,2.1191760127,0.9703061 114|C,2.3646597253,0.5979726637,-1.1913845834|H,2.7243375218,1.6143132 475,-1.1050176459|H,2.8492965857,0.0428772456,-1.9817914699|H,1.722485 9197,2.7141041494,0.4356920064|H,0.4991216061,2.6669170288,1.756562818 7|S,-1.6278307099,0.0260916044,-0.4263298601|O,-0.7535127925,-0.853366 0031,-1.2184704016|H,0.5225139555,-3.1212477953,0.5666631788|H,-0.6219 36149,-1.8510156957,2.3825693976|O,-1.9757843144,1.3976652283,-0.60540 49911||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.054e-009 |RMSF=4.233e-006|Dipole=0.2715546,-0.4141756,0.5781229|PG=C01 [X(C8H8O 2S1)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:57:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" ---------- int exo TS ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1286124584,-1.3115409159,1.5734831858 C,0,-0.2653431621,0.0641527664,1.4584532071 C,0,0.9814340988,-1.3329352255,-0.5565271773 C,0,0.5209921351,-2.0368869996,0.5536588545 C,0,1.4140355231,0.0818896489,-0.4004773389 H,0,1.2996038647,-1.8554571409,-1.4607282058 H,0,-0.8459821946,0.6249018853,2.1915875078 C,0,0.7312421355,0.8360082949,0.6840424058 C,0,0.9973737095,2.1191760127,0.9703061114 C,0,2.3646597253,0.5979726637,-1.1913845834 H,0,2.7243375218,1.6143132475,-1.1050176459 H,0,2.8492965857,0.0428772456,-1.9817914699 H,0,1.7224859197,2.7141041494,0.4356920064 H,0,0.4991216061,2.6669170288,1.7565628187 S,0,-1.6278307099,0.0260916044,-0.4263298601 O,0,-0.7535127925,-0.8533660031,-1.2184704016 H,0,0.5225139555,-3.1212477953,0.5666631788 H,0,-0.621936149,-1.8510156957,2.3825693976 O,0,-1.9757843144,1.3976652283,-0.6054049911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.9179 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.487 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.34 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.5009 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.3791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.4436 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6299 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 116.2532 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.5488 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 120.9705 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 95.8793 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 117.2138 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 93.5231 calculate D2E/DX2 analytically ! ! A12 A(6,3,16) 95.5931 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9559 calculate D2E/DX2 analytically ! ! A14 A(1,4,17) 120.4216 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 120.9611 calculate D2E/DX2 analytically ! ! A16 A(3,5,8) 115.169 calculate D2E/DX2 analytically ! ! A17 A(3,5,10) 120.7076 calculate D2E/DX2 analytically ! ! A18 A(8,5,10) 124.1195 calculate D2E/DX2 analytically ! ! A19 A(2,8,5) 115.2463 calculate D2E/DX2 analytically ! ! A20 A(2,8,9) 121.4014 calculate D2E/DX2 analytically ! ! A21 A(5,8,9) 123.3458 calculate D2E/DX2 analytically ! ! A22 A(8,9,13) 123.6918 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 123.4155 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 123.5073 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 130.6986 calculate D2E/DX2 analytically ! ! A29 A(3,16,15) 120.0755 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 174.2323 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -28.1689 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,7) 1.6477 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,8) 159.2465 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -1.2845 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,17) -172.0537 calculate D2E/DX2 analytically ! ! D7 D(18,1,4,3) 171.3838 calculate D2E/DX2 analytically ! ! D8 D(18,1,4,17) 0.6146 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) 27.3107 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -151.7882 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,5) -174.1791 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,9) 6.7219 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,1) 30.4672 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,17) -158.8158 calculate D2E/DX2 analytically ! ! D15 D(6,3,4,1) -167.108 calculate D2E/DX2 analytically ! ! D16 D(6,3,4,17) 3.609 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,1) -66.967 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,17) 103.75 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,8) -29.3103 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,10) 150.0043 calculate D2E/DX2 analytically ! ! D21 D(6,3,5,8) 167.6156 calculate D2E/DX2 analytically ! ! D22 D(6,3,5,10) -13.0698 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,8) 69.4832 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,10) -111.2023 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,15) 64.1922 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,15) -56.0099 calculate D2E/DX2 analytically ! ! D27 D(6,3,16,15) -173.8107 calculate D2E/DX2 analytically ! ! D28 D(3,5,8,2) 0.7106 calculate D2E/DX2 analytically ! ! D29 D(3,5,8,9) 179.7899 calculate D2E/DX2 analytically ! ! D30 D(10,5,8,2) -178.5775 calculate D2E/DX2 analytically ! ! D31 D(10,5,8,9) 0.5018 calculate D2E/DX2 analytically ! ! D32 D(3,5,10,11) -178.8959 calculate D2E/DX2 analytically ! ! D33 D(3,5,10,12) 1.2244 calculate D2E/DX2 analytically ! ! D34 D(8,5,10,11) 0.3547 calculate D2E/DX2 analytically ! ! D35 D(8,5,10,12) -179.525 calculate D2E/DX2 analytically ! ! D36 D(2,8,9,13) 179.4508 calculate D2E/DX2 analytically ! ! D37 D(2,8,9,14) -1.1395 calculate D2E/DX2 analytically ! ! D38 D(5,8,9,13) 0.4264 calculate D2E/DX2 analytically ! ! D39 D(5,8,9,14) 179.8361 calculate D2E/DX2 analytically ! ! D40 D(19,15,16,3) 105.7145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128612 -1.311541 1.573483 2 6 0 -0.265343 0.064153 1.458453 3 6 0 0.981434 -1.332935 -0.556527 4 6 0 0.520992 -2.036887 0.553659 5 6 0 1.414036 0.081890 -0.400477 6 1 0 1.299604 -1.855457 -1.460728 7 1 0 -0.845982 0.624902 2.191588 8 6 0 0.731242 0.836008 0.684042 9 6 0 0.997374 2.119176 0.970306 10 6 0 2.364660 0.597973 -1.191385 11 1 0 2.724338 1.614313 -1.105018 12 1 0 2.849297 0.042877 -1.981791 13 1 0 1.722486 2.714104 0.435692 14 1 0 0.499122 2.666917 1.756563 15 16 0 -1.627831 0.026092 -0.426330 16 8 0 -0.753513 -0.853366 -1.218470 17 1 0 0.522514 -3.121248 0.566663 18 1 0 -0.621936 -1.851016 2.382569 19 8 0 -1.975784 1.397665 -0.605405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 C 2.866694 2.505245 1.487691 2.489401 0.000000 6 H 3.397364 3.828261 1.091715 2.167235 2.211456 7 H 2.155570 1.090444 3.837279 3.411239 3.481572 8 C 2.478391 1.479410 2.511160 2.883528 1.486972 9 C 3.660804 2.460866 3.774725 4.203974 2.490620 10 C 4.184154 3.771408 2.458610 3.658794 1.339986 11 H 4.886135 4.232325 3.467683 4.575719 2.135788 12 H 4.831394 4.640767 2.722710 4.021807 2.135896 13 H 4.574599 3.466951 4.232279 4.901981 2.779006 14 H 4.031835 2.729040 4.645625 4.855227 3.488876 15 S 2.834814 2.325990 2.944855 3.135873 3.042488 16 O 2.897487 2.871597 1.917862 2.483048 2.498416 17 H 2.170873 3.400410 2.161071 1.084440 3.462696 18 H 1.090423 2.156159 3.387845 2.164659 3.953056 19 O 3.936927 2.993890 4.025383 4.401530 3.641997 6 7 8 9 10 6 H 0.000000 7 H 4.908679 0.000000 8 C 3.488132 2.192007 0.000000 9 C 4.668938 2.668772 1.341377 0.000000 10 C 2.688161 4.664059 2.498388 2.975977 0.000000 11 H 3.767718 4.959206 2.789072 2.746681 1.081562 12 H 2.505340 5.604545 3.495981 4.056540 1.080623 13 H 4.965494 3.747661 2.138103 1.079602 2.745501 14 H 5.607459 2.483622 2.134574 1.080035 4.056003 15 S 3.630438 2.797026 2.730223 3.636385 4.105160 16 O 2.297425 3.717838 2.945851 4.085628 3.439494 17 H 2.513247 4.306599 3.964495 5.277354 4.507420 18 H 4.296891 2.493359 3.454878 4.514319 5.262171 19 O 4.694949 3.113966 3.050594 3.441382 4.452228 11 12 13 14 15 11 H 0.000000 12 H 1.803818 0.000000 13 H 2.141736 3.774835 0.000000 14 H 3.774679 5.136555 1.800985 0.000000 15 S 4.682353 4.739664 4.380995 4.032729 0.000000 16 O 4.265883 3.790270 4.646899 4.776223 1.471518 17 H 5.483437 4.681904 5.958894 5.909252 3.939005 18 H 5.947211 5.889307 5.488804 4.696847 3.524950 19 O 4.731564 5.197239 4.061293 3.648979 1.426308 16 17 18 19 16 O 0.000000 17 H 3.155667 0.000000 18 H 3.738998 2.494147 0.000000 19 O 2.633807 5.294886 4.616798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217796 -1.282365 1.585810 2 6 0 -0.270142 0.097866 1.456651 3 6 0 0.903164 -1.392154 -0.535746 4 6 0 0.393483 -2.055836 0.577725 5 6 0 1.419645 -0.004620 -0.390066 6 1 0 1.195140 -1.941969 -1.432570 7 1 0 -0.820636 0.700016 2.180142 8 6 0 0.776549 0.800224 0.682193 9 6 0 1.118019 2.067723 0.958121 10 6 0 2.405073 0.445064 -1.178912 11 1 0 2.825087 1.438583 -1.099636 12 1 0 2.860470 -0.146203 -1.960425 13 1 0 1.881415 2.612310 0.423151 14 1 0 0.648615 2.652433 1.735455 15 16 0 -1.619771 0.123540 -0.437569 16 8 0 -0.795061 -0.815082 -1.214876 17 1 0 0.329209 -3.138117 0.601097 18 1 0 -0.748313 -1.782894 2.396393 19 8 0 -1.882768 1.511805 -0.632269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954070 1.1016513 0.9365328 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.411574086683 -2.423318832776 2.996746972354 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 -0.510494947183 0.184940118529 2.752672366313 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 1.706732997609 -2.630788864689 -1.012413255633 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 0.743575926146 -3.884967561501 1.091742786159 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 2.682740584512 -0.008730231287 -0.737117734353 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 H6 Shell 6 S 6 bf 21 - 21 2.258487268912 -3.669789139008 -2.707165721710 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 H7 Shell 7 S 6 bf 22 - 22 -1.550778048708 1.322838924216 4.119871450687 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 C8 Shell 8 SP 6 bf 23 - 26 1.467464823999 1.512203979212 1.289157480738 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 C9 Shell 9 SP 6 bf 27 - 30 2.112750519110 3.907430162971 1.810585766557 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 C10 Shell 10 SP 6 bf 31 - 34 4.544929408089 0.841049767382 -2.227821006101 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 H11 Shell 11 S 6 bf 35 - 35 5.338641196525 2.718527506537 -2.078010178461 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 H12 Shell 12 S 6 bf 36 - 36 5.405504821052 -0.276284431923 -3.704666971339 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 3.555358629417 4.936550038304 0.799640130287 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 1.225704315637 5.012371762982 3.279534687930 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 -3.060923499428 0.233457252992 -0.826885708726 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 -1.502446808101 -1.540281529317 -2.295782207623 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 H17 Shell 17 S 6 bf 52 - 52 0.622115737029 -5.930182445488 1.135908827550 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 H18 Shell 18 S 6 bf 53 - 53 -1.414106268149 -3.369181544911 4.528525976903 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 O19 Shell 19 SP 6 bf 54 - 57 -3.557916068708 2.856896786114 -1.194816182181 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556789585 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: "H:\YEAR 3\Transition states\Exercise 3\Int.exo\int_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540835928E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.09752 -0.28303 -0.16295 0.39602 -0.11290 2 1PX 0.00430 -0.03998 -0.03125 0.01927 0.03157 3 1PY 0.03261 -0.04334 -0.03444 -0.00732 -0.12229 4 1PZ -0.03773 0.08731 0.03376 -0.06431 -0.04832 5 2 C 1S 0.13615 -0.25190 -0.18789 0.16747 -0.33898 6 1PX 0.00151 -0.06302 -0.05363 -0.03947 -0.04872 7 1PY -0.01140 0.07128 0.01119 -0.16970 -0.05825 8 1PZ -0.05514 0.04923 0.02276 0.03359 0.00312 9 3 C 1S 0.08537 -0.30688 -0.16303 0.07348 0.37939 10 1PX -0.02477 0.03348 -0.03790 -0.08476 0.03941 11 1PY 0.03191 -0.05143 -0.02827 -0.11760 0.01499 12 1PZ 0.02667 -0.07934 -0.05411 0.10507 0.00061 13 4 C 1S 0.07806 -0.28540 -0.14944 0.33854 0.18685 14 1PX -0.00904 0.00753 -0.01286 -0.05062 0.06063 15 1PY 0.04383 -0.11363 -0.05611 0.06455 0.01341 16 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 17 5 C 1S 0.09646 -0.29669 -0.24429 -0.34327 0.25805 18 1PX -0.03863 0.04827 -0.00091 -0.09989 0.08167 19 1PY -0.00439 0.03576 -0.00905 -0.13122 -0.13775 20 1PZ 0.01847 -0.03499 -0.02842 0.05452 -0.14815 21 6 H 1S 0.02077 -0.09668 -0.05225 0.00662 0.17540 22 7 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16006 23 8 C 1S 0.12208 -0.26231 -0.25379 -0.26366 -0.35631 24 1PX -0.03360 0.00497 -0.00985 -0.11123 0.06784 25 1PY -0.03008 0.07157 0.01765 -0.11327 -0.12604 26 1PZ -0.01255 0.01807 0.00648 0.07669 -0.13454 27 9 C 1S 0.04179 -0.10383 -0.14570 -0.28321 -0.36018 28 1PX -0.01343 0.01279 0.01495 -0.00345 0.05880 29 1PY -0.02796 0.06513 0.07021 0.08495 0.10811 30 1PZ -0.00763 0.01556 0.01750 0.04937 -0.00806 31 10 C 1S 0.02797 -0.12917 -0.14398 -0.36943 0.27118 32 1PX -0.01889 0.05782 0.04948 0.08632 -0.05894 33 1PY -0.00557 0.02878 0.01936 0.01329 -0.08016 34 1PZ 0.01253 -0.04592 -0.04696 -0.07877 0.02176 35 11 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 36 12 H 1S 0.00801 -0.04389 -0.04802 -0.13014 0.12839 37 13 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 38 14 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 39 15 S 1S 0.61124 0.09349 0.11894 -0.00069 -0.01377 40 1PX 0.10431 -0.14110 0.14518 -0.02202 -0.02975 41 1PY 0.13455 0.27109 -0.30296 0.02926 0.03423 42 1PZ -0.12867 -0.01761 -0.14968 0.05176 -0.03982 43 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 44 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 45 1D-1 0.01505 -0.02117 0.04638 -0.00978 -0.00683 46 1D+2 -0.05955 -0.04308 0.01938 -0.00413 -0.00795 47 1D-2 -0.05833 -0.00222 -0.02864 0.00223 -0.00450 48 16 O 1S 0.37406 -0.27267 0.59729 -0.10083 0.01960 49 1PX -0.09383 -0.01978 -0.13294 0.02323 0.05902 50 1PY 0.16061 -0.01285 0.12039 -0.03725 -0.02320 51 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 52 17 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07649 53 18 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04952 54 19 O 1S 0.47365 0.42968 -0.33875 0.05211 0.09467 55 1PX 0.07180 0.01584 -0.00629 -0.00253 -0.00488 56 1PY -0.25714 -0.15234 0.07580 -0.01188 -0.02035 57 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.29882 0.26220 -0.04297 -0.15156 0.21144 2 1PX -0.07638 0.01636 -0.08182 0.01038 -0.11089 3 1PY 0.13499 -0.25075 0.19096 0.00723 0.01531 4 1PZ 0.09297 -0.02089 0.09137 -0.08067 0.13658 5 2 C 1S 0.26473 -0.26039 0.27557 0.04581 -0.13659 6 1PX -0.06629 -0.04460 -0.12059 -0.05999 -0.12159 7 1PY -0.15818 -0.10305 0.05347 0.10343 -0.22544 8 1PZ 0.07082 0.06085 0.16306 -0.06817 0.08530 9 3 C 1S -0.33545 -0.18360 0.25069 0.03586 0.13537 10 1PX 0.05840 -0.05457 0.02296 0.03261 0.13178 11 1PY 0.12471 -0.14164 -0.12687 -0.11892 0.20560 12 1PZ -0.05993 0.06649 -0.16670 0.07628 -0.11326 13 4 C 1S -0.24215 0.32342 -0.10590 0.11439 -0.23693 14 1PX -0.09566 -0.09888 0.06962 0.05351 -0.02404 15 1PY 0.02703 -0.08050 -0.00934 -0.05523 0.13171 16 1PZ 0.19829 0.16185 -0.17870 -0.08840 0.07238 17 5 C 1S 0.11452 -0.15042 -0.23553 -0.10149 0.18765 18 1PX 0.15807 0.17230 0.10635 0.04908 -0.04400 19 1PY 0.10549 0.14097 -0.17728 -0.00790 -0.17910 20 1PZ -0.11536 -0.08512 -0.21665 -0.03612 -0.06262 21 6 H 1S -0.14880 -0.07830 0.24037 0.01708 0.07498 22 7 H 1S 0.11425 -0.11200 0.24348 0.04734 -0.06643 23 8 C 1S -0.14364 -0.12559 -0.21662 -0.03474 -0.20505 24 1PX -0.04429 0.13591 -0.14313 -0.08772 0.13456 25 1PY -0.15772 0.24430 0.14897 0.02418 0.07237 26 1PZ -0.02112 0.00193 0.22555 0.04796 -0.10412 27 9 C 1S -0.31331 0.32631 0.18664 -0.00416 0.24493 28 1PX 0.01844 0.05543 -0.03892 -0.02794 0.09326 29 1PY 0.03380 0.06696 0.13315 0.01894 0.20253 30 1PZ 0.00026 -0.01790 0.10707 0.02074 0.00351 31 10 C 1S 0.37684 0.25400 0.17505 0.10572 -0.22437 32 1PX -0.01631 0.06093 0.11019 0.06737 -0.15780 33 1PY -0.00806 0.06974 -0.04459 0.01531 -0.12653 34 1PZ 0.01200 -0.02092 -0.14257 -0.05519 0.09127 35 11 H 1S 0.16066 0.17273 0.08385 0.07090 -0.19840 36 12 H 1S 0.16670 0.11901 0.18435 0.08556 -0.14790 37 13 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 38 14 H 1S -0.13802 0.15016 0.18450 0.01921 0.16158 39 15 S 1S 0.04863 -0.00908 -0.07789 0.48626 0.16512 40 1PX 0.00663 -0.04610 -0.00323 0.00171 -0.02102 41 1PY -0.02471 -0.02004 0.01871 -0.05944 -0.01556 42 1PZ 0.02895 -0.06762 0.04457 0.06962 -0.00785 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 0.00059 -0.00780 0.00486 0.00259 -0.00358 45 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 47 1D-2 0.00062 -0.00756 0.00103 0.00606 -0.00179 48 16 O 1S -0.05034 0.05063 0.13594 -0.46264 -0.15590 49 1PX -0.06760 -0.08123 0.09717 -0.18354 -0.01973 50 1PY 0.04204 -0.00057 -0.08563 0.16098 0.08156 51 1PZ -0.00740 -0.02127 -0.03067 0.16084 0.04602 52 17 H 1S -0.11858 0.19701 -0.04710 0.08135 -0.18727 53 18 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 54 19 O 1S -0.05661 0.04161 0.08319 -0.46899 -0.14907 55 1PX -0.00088 -0.01637 -0.00746 0.04829 0.00596 56 1PY -0.00395 -0.00394 0.03588 -0.22340 -0.09510 57 1PZ 0.00643 -0.01891 0.01488 0.05227 0.00177 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.02568 0.00250 -0.16633 -0.06186 -0.01403 2 1PX 0.13860 -0.17860 0.07035 -0.10995 -0.13512 3 1PY 0.20474 0.20141 0.15737 -0.16884 -0.05279 4 1PZ -0.27303 0.11678 -0.09422 -0.12444 0.11958 5 2 C 1S -0.02497 0.03190 0.19432 0.00646 -0.01796 6 1PX 0.08841 -0.18989 -0.13260 -0.20713 -0.09512 7 1PY -0.22105 -0.18506 0.05582 0.16345 0.04562 8 1PZ -0.17320 0.10069 0.16676 -0.14042 -0.00417 9 3 C 1S -0.01777 0.08527 -0.12953 -0.10497 0.04554 10 1PX -0.14261 -0.14217 0.02161 -0.21240 0.05811 11 1PY 0.10353 -0.26798 -0.00681 0.15057 0.01230 12 1PZ 0.22021 -0.05046 0.25295 -0.11547 0.01721 13 4 C 1S -0.05134 -0.05325 0.17617 0.04398 -0.02460 14 1PX 0.00560 0.04693 0.10245 -0.22735 0.02607 15 1PY 0.37515 -0.04642 -0.13190 -0.11001 -0.09773 16 1PZ -0.05542 -0.27917 -0.07049 0.06432 -0.05878 17 5 C 1S -0.10192 -0.05148 0.19259 0.06050 -0.01378 18 1PX -0.10625 -0.03443 0.17826 -0.09630 -0.11206 19 1PY -0.05216 0.28947 0.06614 0.07542 -0.03538 20 1PZ 0.09404 0.14278 -0.02823 -0.15028 0.02903 21 6 H 1S -0.18596 0.13204 -0.20955 -0.07794 0.01423 22 7 H 1S -0.18973 0.04845 0.23822 0.07821 0.03627 23 8 C 1S -0.10776 0.00360 -0.20194 -0.07736 0.01245 24 1PX -0.01865 0.20461 0.02324 -0.15946 -0.02567 25 1PY -0.13195 0.01883 -0.13042 0.00017 0.02379 26 1PZ -0.03498 -0.23207 -0.02448 -0.13320 -0.08834 27 9 C 1S 0.09739 -0.04183 0.04115 0.01145 -0.00163 28 1PX 0.11156 0.20708 0.09407 -0.05508 0.00447 29 1PY 0.23946 -0.04992 0.27980 0.15977 0.00224 30 1PZ 0.00748 -0.25396 0.07227 -0.00966 -0.07392 31 10 C 1S 0.08614 -0.02146 -0.04883 -0.00330 -0.00371 32 1PX 0.19242 0.01481 -0.23066 -0.13372 0.07492 33 1PY 0.13857 0.32308 -0.04178 0.01151 0.03676 34 1PZ -0.12276 0.13258 0.27543 0.00255 -0.09422 35 11 H 1S 0.17566 0.20013 -0.09392 -0.02890 0.04086 36 12 H 1S 0.10103 -0.17847 -0.21293 -0.04748 0.05549 37 13 H 1S 0.18189 0.14772 0.13355 0.03746 0.02826 38 14 H 1S 0.10084 -0.21073 0.13492 0.07766 -0.03595 39 15 S 1S -0.03187 0.05661 -0.05924 0.02818 -0.06488 40 1PX 0.06203 -0.02476 -0.03809 0.21773 0.34960 41 1PY -0.01934 0.00607 -0.07824 0.12504 -0.19363 42 1PZ 0.06153 0.10183 -0.04227 0.35098 -0.04441 43 1D 0 -0.01042 -0.01003 0.01308 -0.02747 0.01871 44 1D+1 0.00405 0.01058 -0.00630 0.01264 -0.03868 45 1D-1 -0.00604 -0.00947 0.02105 -0.01388 0.03305 46 1D+2 0.00445 -0.00744 -0.00372 0.00860 0.04228 47 1D-2 -0.00695 -0.00214 -0.00771 0.01597 0.00755 48 16 O 1S -0.02522 0.02456 0.01036 0.07328 -0.25968 49 1PX 0.06849 0.07656 -0.18681 0.42676 -0.11807 50 1PY -0.01295 -0.11991 0.01750 -0.09821 0.35961 51 1PZ 0.11536 0.05196 -0.02287 0.17447 0.32362 52 17 H 1S -0.26499 -0.00259 0.17113 0.10600 0.05228 53 18 H 1S -0.25636 0.05620 -0.20655 -0.00537 0.12397 54 19 O 1S 0.06902 -0.03793 0.11003 -0.05881 0.29030 55 1PX 0.01217 -0.00802 -0.06252 0.18291 0.17770 56 1PY 0.06421 -0.05210 0.11270 -0.00596 0.49715 57 1PZ 0.01494 0.06057 -0.03359 0.25411 -0.10886 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02834 -0.05016 0.02262 0.04489 0.00276 2 1PX -0.03656 -0.09622 0.08083 -0.02853 0.19208 3 1PY 0.04078 -0.23737 0.03057 -0.16044 -0.22119 4 1PZ -0.16145 0.19197 -0.06360 0.09632 -0.26347 5 2 C 1S -0.05818 -0.05731 -0.01960 -0.07286 0.08065 6 1PX -0.11953 -0.20884 -0.10594 0.10247 -0.06852 7 1PY -0.08147 0.28597 -0.00214 0.11456 0.26499 8 1PZ -0.02405 0.24678 0.18123 -0.05571 0.03928 9 3 C 1S -0.00239 0.05704 0.02050 0.08677 0.06669 10 1PX -0.08829 -0.06076 -0.09760 -0.02734 0.13673 11 1PY -0.07357 0.24058 -0.01319 -0.07869 0.08466 12 1PZ 0.05954 0.35170 0.18170 -0.02263 -0.23625 13 4 C 1S -0.00794 0.01973 0.05440 -0.06015 0.00986 14 1PX -0.07374 0.08720 0.06340 0.00204 -0.15033 15 1PY 0.23087 0.14875 0.26755 0.15224 0.17545 16 1PZ -0.07604 -0.08060 -0.05558 -0.03505 0.33394 17 5 C 1S -0.02943 0.06389 -0.03983 0.01768 -0.04794 18 1PX 0.20829 -0.15392 0.11819 0.05718 -0.02200 19 1PY 0.04329 -0.19278 0.03202 0.09036 -0.09061 20 1PZ -0.15761 0.16801 -0.14636 -0.00060 -0.09789 21 6 H 1S -0.03013 -0.28483 -0.12006 0.07552 0.18258 22 7 H 1S -0.03170 0.27623 0.10794 -0.04790 0.19473 23 8 C 1S 0.00135 -0.01614 -0.07046 -0.02136 -0.04278 24 1PX 0.06624 0.09341 0.05973 -0.11391 -0.08127 25 1PY 0.30187 0.04395 0.28470 -0.09293 0.06079 26 1PZ 0.07370 -0.05234 0.04336 0.08578 0.04567 27 9 C 1S 0.00514 -0.01667 -0.00598 -0.03883 -0.02538 28 1PX -0.13179 0.00125 -0.08961 -0.27780 0.20258 29 1PY -0.29825 -0.05379 -0.22704 0.10799 -0.02157 30 1PZ -0.01446 -0.01384 -0.04674 0.35416 -0.26569 31 10 C 1S 0.00736 0.00820 0.01623 0.03557 -0.03445 32 1PX -0.16045 0.20418 -0.12058 -0.06084 -0.01403 33 1PY -0.19005 0.06459 0.02449 0.41047 0.23052 34 1PZ 0.08688 -0.11374 0.11239 0.28385 0.08343 35 11 H 1S -0.16848 0.10079 -0.00880 0.27112 0.15717 36 12 H 1S -0.01995 0.09428 -0.10285 -0.31298 -0.16076 37 13 H 1S -0.17434 -0.02113 -0.11518 -0.22605 0.19414 38 14 H 1S -0.08176 -0.02852 -0.08708 0.28991 -0.22510 39 15 S 1S 0.08322 0.01496 -0.10243 0.01648 0.02613 40 1PX -0.09767 -0.14721 0.24787 -0.01318 -0.07340 41 1PY -0.22111 -0.01619 0.22149 -0.05166 -0.07813 42 1PZ 0.22382 0.05499 -0.19171 -0.01760 -0.04096 43 1D 0 -0.02786 -0.01573 0.01901 -0.00639 0.01883 44 1D+1 0.00696 0.00167 -0.01656 0.00019 0.00072 45 1D-1 0.03849 0.01424 -0.04612 0.00329 0.00695 46 1D+2 -0.01768 -0.01380 0.01101 0.00041 0.02011 47 1D-2 -0.04269 -0.02790 0.04994 -0.00847 -0.00592 48 16 O 1S -0.03168 0.06168 -0.01910 -0.03925 -0.03518 49 1PX -0.14955 -0.02185 0.22514 -0.03990 -0.08639 50 1PY -0.22469 -0.11549 0.27621 -0.01802 0.03501 51 1PZ 0.30941 0.03263 -0.14434 0.08262 -0.03472 52 17 H 1S -0.16426 -0.09943 -0.16773 -0.14523 -0.11329 53 18 H 1S -0.07455 0.19903 -0.06655 0.14975 -0.14787 54 19 O 1S 0.15561 -0.02207 -0.11523 0.02898 0.04480 55 1PX -0.18853 -0.15501 0.36799 -0.03634 -0.13895 56 1PY 0.18146 -0.07413 -0.10731 0.03685 0.07097 57 1PZ 0.18298 0.09342 -0.19441 -0.02587 -0.06798 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01883 -0.01852 -0.02197 -0.01486 0.01092 2 1PX 0.12859 0.08672 0.06707 0.07179 0.16967 3 1PY -0.04817 0.24688 -0.00838 -0.03790 -0.07976 4 1PZ 0.11679 -0.08669 0.19176 -0.15005 -0.00708 5 2 C 1S -0.02550 -0.01969 0.01619 -0.02540 -0.03157 6 1PX 0.11105 -0.07842 0.32468 -0.11157 0.00657 7 1PY 0.03396 -0.27565 0.05544 0.01040 0.07453 8 1PZ -0.02629 0.14714 0.05645 0.21061 0.20367 9 3 C 1S 0.01260 0.00891 -0.01332 -0.02246 -0.02814 10 1PX 0.24332 0.12230 -0.14527 0.00530 -0.07921 11 1PY -0.07416 0.29029 0.10663 -0.02232 -0.22339 12 1PZ 0.08288 -0.07656 0.01735 -0.18327 -0.10286 13 4 C 1S -0.01391 0.02473 -0.02008 -0.01444 0.01773 14 1PX 0.23393 -0.00027 -0.00236 -0.17046 0.02160 15 1PY 0.03479 -0.27169 -0.10091 0.00939 0.15157 16 1PZ 0.11083 0.14517 -0.05734 0.13784 0.06847 17 5 C 1S -0.03446 0.04449 -0.04350 0.04804 -0.01398 18 1PX 0.22932 -0.12087 0.19120 0.06834 0.01546 19 1PY -0.12771 -0.22683 -0.13702 0.01648 0.26741 20 1PZ 0.12678 0.01674 -0.06590 0.31433 0.14284 21 6 H 1S 0.03107 -0.04161 -0.10535 0.13479 0.14196 22 7 H 1S -0.05401 -0.02148 -0.07537 0.15498 0.13185 23 8 C 1S -0.01101 -0.05922 -0.01306 -0.00027 0.02217 24 1PX 0.04343 0.19090 0.05771 0.34485 0.21438 25 1PY -0.04397 0.19149 -0.08722 -0.12228 -0.15464 26 1PZ 0.15220 0.04090 0.38586 0.00613 -0.05708 27 9 C 1S -0.00616 0.03412 -0.00249 -0.00933 -0.02433 28 1PX 0.14120 -0.13487 0.31053 0.06154 0.05710 29 1PY -0.02570 -0.22116 -0.08556 -0.04168 0.05388 30 1PZ -0.02458 0.13631 0.00932 0.25337 0.17106 31 10 C 1S -0.00682 -0.02525 0.02048 -0.02433 0.00176 32 1PX 0.11321 0.11782 -0.01470 0.21321 0.00323 33 1PY -0.01712 0.25475 -0.02107 -0.09308 -0.15158 34 1PZ 0.17755 0.01610 0.16148 0.03940 -0.06425 35 11 H 1S 0.03398 0.19994 0.01433 -0.02380 -0.12618 36 12 H 1S -0.05934 -0.09757 -0.08507 0.08560 0.11971 37 13 H 1S 0.07623 -0.18521 0.14081 -0.09521 -0.04079 38 14 H 1S -0.07521 0.04698 -0.14568 0.11019 0.09707 39 15 S 1S -0.01806 0.01487 -0.01442 0.00224 -0.01011 40 1PX 0.15771 -0.01983 0.04150 0.07864 0.01534 41 1PY 0.09068 0.00146 -0.00761 -0.02856 0.04085 42 1PZ 0.23820 0.06402 -0.01600 -0.01519 0.00996 43 1D 0 -0.01430 -0.00542 -0.06632 -0.03507 -0.00389 44 1D+1 -0.03725 -0.02821 0.00001 0.03145 -0.06184 45 1D-1 0.10348 0.02701 -0.05094 -0.05485 0.05399 46 1D+2 -0.05555 0.03048 0.00580 -0.07798 0.08048 47 1D-2 0.03539 -0.04144 -0.07987 0.04029 -0.08797 48 16 O 1S 0.09009 0.00607 -0.03965 -0.02416 -0.02294 49 1PX -0.11746 0.13496 0.29901 -0.06785 0.26375 50 1PY 0.00410 0.18026 0.00303 -0.32010 0.45035 51 1PZ -0.09738 0.02599 0.45176 0.23553 0.03822 52 17 H 1S -0.04407 0.23515 0.07047 -0.00464 -0.11683 53 18 H 1S 0.05073 -0.20160 0.08760 -0.12572 -0.03968 54 19 O 1S -0.01743 0.00600 -0.00746 -0.00336 0.00090 55 1PX 0.34278 -0.16688 -0.12728 0.37736 -0.36498 56 1PY 0.09737 0.01840 -0.12905 -0.05510 0.02985 57 1PZ 0.58563 0.18169 -0.15905 -0.21965 0.25667 26 27 28 29 30 O O O O V Eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 -0.03077 1 1 C 1S 0.01957 -0.02224 -0.00677 -0.00624 -0.00453 2 1PX 0.38026 -0.15278 0.21999 -0.14889 -0.32960 3 1PY 0.06029 -0.02461 -0.00760 -0.05334 -0.03018 4 1PZ 0.20117 -0.06958 0.15624 -0.08971 -0.23393 5 2 C 1S -0.03097 -0.01031 -0.02568 0.04645 -0.03441 6 1PX 0.21656 0.10205 -0.00618 -0.32076 0.21251 7 1PY -0.02133 0.02843 -0.00460 0.00727 -0.00241 8 1PZ 0.29979 0.07032 0.00058 -0.33082 0.20898 9 3 C 1S -0.00253 0.03746 -0.02465 -0.03011 -0.04542 10 1PX -0.00901 -0.19582 0.00241 0.31187 0.38703 11 1PY -0.01170 0.08179 -0.01145 -0.10137 -0.11439 12 1PZ -0.02213 -0.02830 0.03183 0.11191 0.14934 13 4 C 1S 0.02445 0.00937 0.01363 0.00399 -0.00843 14 1PX 0.22723 -0.28869 0.29736 0.34798 -0.07858 15 1PY 0.00988 0.01756 0.00325 0.01350 0.00504 16 1PZ 0.13253 -0.19335 0.13717 0.16164 -0.01466 17 5 C 1S 0.00909 0.02228 -0.01615 -0.02095 0.00099 18 1PX -0.29951 -0.20370 -0.01515 -0.08338 0.14625 19 1PY 0.17626 0.04552 0.05452 0.06305 -0.05732 20 1PZ -0.24400 -0.20363 -0.02232 -0.09129 0.15011 21 6 H 1S 0.01792 -0.04267 -0.02766 0.02046 0.00748 22 7 H 1S 0.04877 0.00289 -0.01168 -0.02063 0.01357 23 8 C 1S -0.01217 -0.00002 -0.01491 0.00264 0.03656 24 1PX -0.05192 0.22516 0.07132 0.13658 0.10474 25 1PY 0.03676 -0.12864 -0.00484 -0.05301 -0.09012 26 1PZ -0.12349 0.28622 0.02066 0.10026 0.13087 27 9 C 1S -0.00911 -0.00278 0.00236 0.00994 -0.01641 28 1PX -0.08828 0.32174 0.04935 0.25294 -0.24056 29 1PY 0.05592 -0.14029 -0.03365 -0.13829 0.13744 30 1PZ -0.06617 0.27244 0.06370 0.25994 -0.23394 31 10 C 1S -0.00326 0.00503 0.00382 -0.00726 -0.01183 32 1PX -0.26777 -0.24800 -0.04981 -0.20663 -0.26177 33 1PY 0.12564 0.12728 0.00756 0.11293 0.14225 34 1PZ -0.28286 -0.22838 -0.04369 -0.20833 -0.26859 35 11 H 1S -0.01165 0.01027 -0.01418 0.00170 0.00376 36 12 H 1S 0.01941 -0.00782 0.00906 -0.00137 0.00201 37 13 H 1S -0.00872 0.01984 -0.01311 -0.01405 0.01243 38 14 H 1S 0.01533 -0.01971 0.00787 0.00752 0.00084 39 15 S 1S -0.07731 0.08660 0.44588 -0.16650 0.03222 40 1PX 0.00732 -0.07388 -0.12425 0.15792 -0.23781 41 1PY -0.01402 -0.04305 -0.13945 0.07876 -0.06220 42 1PZ -0.04214 -0.05579 0.25369 0.12200 0.08093 43 1D 0 -0.07786 0.04278 0.11478 -0.02346 -0.03151 44 1D+1 -0.01018 -0.01820 0.05333 0.02125 -0.03512 45 1D-1 0.03034 0.05031 -0.11239 -0.02885 -0.03871 46 1D+2 -0.09220 -0.00121 0.16220 -0.03627 0.02209 47 1D-2 -0.03753 0.07820 0.18830 -0.08818 0.01162 48 16 O 1S -0.01593 -0.05195 0.01685 0.07104 0.07898 49 1PX -0.14081 -0.16407 0.32389 -0.02340 0.22384 50 1PY -0.19376 0.04146 -0.13999 -0.01646 0.08669 51 1PZ 0.29012 -0.26719 -0.22711 0.11359 0.12199 52 17 H 1S 0.00040 0.00065 -0.00585 -0.03002 -0.02012 53 18 H 1S -0.04566 0.01664 0.01261 0.03335 -0.01407 54 19 O 1S -0.00853 0.00700 0.02567 0.00384 0.00489 55 1PX 0.14816 0.16951 0.05921 -0.12303 0.14662 56 1PY -0.10291 0.14954 0.38217 -0.18993 0.00912 57 1PZ 0.11996 0.19602 -0.28055 -0.15903 -0.02609 31 32 33 34 35 V V V V V Eigenvalues -- -0.01505 0.02235 0.02839 0.04469 0.08418 1 1 C 1S -0.00383 0.00678 -0.01460 -0.04645 0.01437 2 1PX 0.17016 0.06097 0.32944 -0.26547 0.23645 3 1PY -0.01589 -0.00093 0.00053 -0.04184 -0.03304 4 1PZ 0.10365 0.02948 0.22455 -0.15663 0.11153 5 2 C 1S -0.04899 -0.02277 0.06791 -0.01126 0.06487 6 1PX 0.13945 0.08554 -0.27823 0.07661 -0.16294 7 1PY -0.00352 0.00637 0.01297 -0.01457 0.00378 8 1PZ 0.14997 0.07233 -0.30881 0.07947 -0.21404 9 3 C 1S -0.01007 -0.00881 0.04211 0.02864 -0.04265 10 1PX 0.11985 0.11811 -0.29096 -0.28246 0.28514 11 1PY -0.04873 -0.04054 0.07942 0.10837 -0.11161 12 1PZ 0.05657 0.04037 -0.10684 -0.12846 0.10052 13 4 C 1S -0.01434 0.01217 -0.02157 0.03426 -0.01235 14 1PX -0.30609 -0.12606 -0.05458 0.35526 -0.22776 15 1PY 0.00352 0.01402 -0.01602 0.00996 -0.00492 16 1PZ -0.15984 -0.09650 -0.02646 0.16172 -0.17101 17 5 C 1S 0.02360 0.01139 -0.00109 -0.01016 0.01817 18 1PX 0.06512 -0.17897 0.24301 -0.18058 -0.27427 19 1PY -0.07919 0.07653 -0.12393 0.12028 0.08830 20 1PZ 0.06576 -0.16523 0.23453 -0.15797 -0.28999 21 6 H 1S 0.00140 0.00309 0.01403 0.01216 -0.03219 22 7 H 1S -0.00845 -0.01036 -0.00874 -0.00358 0.01359 23 8 C 1S -0.03186 0.00921 -0.02808 -0.00763 -0.01587 24 1PX 0.08548 -0.11708 0.18498 0.29433 0.32280 25 1PY 0.00275 0.05184 -0.06091 -0.13872 -0.13152 26 1PZ 0.01882 -0.11567 0.14195 0.32240 0.21986 27 9 C 1S 0.00014 -0.00293 0.01622 -0.00512 0.01021 28 1PX -0.07868 0.12939 -0.17839 -0.27164 -0.18752 29 1PY 0.03479 -0.05508 0.06055 0.13436 0.07133 30 1PZ -0.07333 0.12325 -0.16687 -0.25922 -0.18182 31 10 C 1S -0.01142 -0.00516 0.00778 0.01238 -0.01641 32 1PX -0.10293 0.17882 -0.24033 0.14071 0.19116 33 1PY 0.06517 -0.08403 0.11287 -0.08164 -0.08235 34 1PZ -0.12001 0.16371 -0.21949 0.15552 0.15306 35 11 H 1S 0.00986 0.00415 -0.00387 -0.01034 0.01445 36 12 H 1S -0.00354 -0.00188 0.00266 0.00542 -0.01121 37 13 H 1S -0.00786 0.00052 -0.01047 0.00642 -0.01307 38 14 H 1S 0.00335 -0.00014 0.00413 -0.00438 0.01350 39 15 S 1S 0.04971 -0.14191 -0.12266 -0.02403 0.01200 40 1PX 0.53292 -0.29431 -0.18819 0.15867 -0.15683 41 1PY 0.17368 -0.24548 -0.16382 -0.10931 0.27238 42 1PZ 0.42129 0.52557 0.10325 0.17940 -0.09144 43 1D 0 0.05773 -0.04585 -0.01116 0.00269 0.04047 44 1D+1 0.01464 -0.10244 -0.03628 -0.01003 -0.01122 45 1D-1 -0.02460 -0.02040 0.01899 -0.01375 0.05216 46 1D+2 0.00577 -0.10119 -0.07518 -0.07969 0.10675 47 1D-2 -0.03704 -0.07224 -0.04459 -0.03243 0.00150 48 16 O 1S 0.01564 0.10147 0.00280 -0.04183 0.07405 49 1PX -0.20414 -0.05707 -0.07595 -0.12914 0.01476 50 1PY -0.07905 0.33099 0.19730 0.03338 -0.02198 51 1PZ -0.17888 -0.02631 -0.03019 -0.13228 0.16061 52 17 H 1S -0.00389 -0.00994 0.02330 -0.00280 -0.01751 53 18 H 1S -0.01341 -0.00747 0.02408 0.01982 0.01667 54 19 O 1S -0.01038 0.09087 0.05517 0.04673 -0.08248 55 1PX -0.28781 0.21451 0.13655 -0.03520 0.02459 56 1PY -0.04084 -0.22590 -0.12894 -0.11058 0.15411 57 1PZ -0.21222 -0.20564 -0.03510 -0.05617 -0.00557 36 37 38 39 40 V V V V V Eigenvalues -- 0.10159 0.13393 0.13873 0.15207 0.16633 1 1 C 1S 0.00093 0.00210 -0.00943 0.10610 -0.10755 2 1PX -0.12178 -0.00367 -0.01825 0.05789 -0.21980 3 1PY 0.03281 0.14198 0.03475 0.05450 0.41871 4 1PZ -0.04984 -0.00561 0.13540 -0.20034 0.29038 5 2 C 1S -0.03143 0.10464 -0.08699 0.13811 0.00494 6 1PX 0.03695 0.17069 -0.23601 0.27641 0.05005 7 1PY -0.00649 0.21457 -0.06710 0.24618 0.30882 8 1PZ 0.07054 -0.14759 0.13482 -0.19338 -0.06278 9 3 C 1S 0.03312 0.24533 -0.01131 -0.25995 0.01608 10 1PX -0.23459 0.18513 0.00390 -0.09499 -0.12006 11 1PY 0.07466 0.45349 -0.06229 -0.24893 -0.18493 12 1PZ -0.08568 0.04439 0.14940 -0.09043 0.24822 13 4 C 1S 0.01792 -0.00777 -0.00212 -0.03316 0.09911 14 1PX 0.12775 -0.04542 -0.11590 0.12993 -0.24005 15 1PY 0.01173 0.07701 0.00467 -0.06398 0.14496 16 1PZ 0.09684 -0.01896 0.12292 -0.14443 0.47580 17 5 C 1S 0.01044 -0.12958 0.23478 0.39681 -0.01350 18 1PX 0.05831 0.13031 -0.27146 -0.17185 -0.04585 19 1PY -0.02457 0.52372 0.21959 -0.14338 -0.15689 20 1PZ 0.09717 0.11586 0.33511 0.14390 -0.09327 21 6 H 1S 0.04496 0.02579 0.14287 0.04353 0.15372 22 7 H 1S -0.02952 -0.03793 -0.16353 0.02347 -0.14173 23 8 C 1S 0.00454 -0.18172 -0.13347 -0.39615 -0.00496 24 1PX -0.09185 0.12948 -0.35721 0.12414 0.18051 25 1PY 0.02950 0.26742 0.11599 0.31481 0.03144 26 1PZ -0.01379 -0.00060 0.48180 -0.01488 -0.12182 27 9 C 1S -0.00584 -0.05303 0.01827 0.05172 -0.01870 28 1PX 0.03517 0.04822 -0.07266 0.01301 0.02794 29 1PY -0.00952 0.12022 0.00916 -0.01307 0.03996 30 1PZ 0.03866 0.00881 0.05616 0.00002 -0.03250 31 10 C 1S 0.01130 -0.03958 0.02580 -0.09215 0.02209 32 1PX -0.05467 0.06722 -0.07431 0.03498 -0.01150 33 1PY 0.01678 0.10826 0.00667 0.02543 -0.05314 34 1PZ -0.02878 -0.00396 0.10720 -0.03956 0.00969 35 11 H 1S -0.00524 -0.16849 -0.03512 0.06207 0.05473 36 12 H 1S 0.00803 0.11399 0.14668 0.05955 -0.05230 37 13 H 1S 0.01226 -0.07272 0.12801 -0.07271 -0.06559 38 14 H 1S -0.01141 -0.00787 -0.17247 -0.04766 0.05112 39 15 S 1S -0.01308 -0.00169 0.00299 -0.00012 -0.00126 40 1PX -0.26293 -0.00279 0.01670 -0.00923 0.00174 41 1PY 0.59715 0.01175 -0.02210 -0.00487 -0.01684 42 1PZ 0.21670 -0.00401 -0.01277 -0.00803 -0.00218 43 1D 0 0.10766 0.00463 -0.00165 -0.00453 -0.00195 44 1D+1 -0.14304 0.00725 0.00770 0.00543 0.00475 45 1D-1 0.18718 0.00772 -0.01527 -0.00170 -0.00453 46 1D+2 0.15946 -0.00055 -0.00397 0.00458 -0.00162 47 1D-2 -0.07283 0.00122 0.00831 -0.00266 0.00748 48 16 O 1S 0.14027 0.00261 -0.00235 -0.00069 -0.00073 49 1PX -0.27709 -0.01464 0.02320 0.01429 0.01130 50 1PY 0.11869 -0.00796 -0.01030 0.00438 0.00334 51 1PZ 0.20004 -0.00118 -0.00530 0.00783 -0.00601 52 17 H 1S 0.01204 0.15088 -0.00753 -0.04996 0.04953 53 18 H 1S -0.01062 0.09438 -0.11816 0.15426 -0.04963 54 19 O 1S -0.15638 -0.00309 0.00563 0.00033 0.00473 55 1PX 0.03273 -0.00152 -0.00518 0.00389 0.00033 56 1PY 0.25290 0.00433 -0.00866 0.00025 -0.00810 57 1PZ -0.18613 -0.00107 0.00956 0.00262 0.00346 41 42 43 44 45 V V V V V Eigenvalues -- 0.17305 0.18841 0.19593 0.20803 0.20986 1 1 C 1S 0.16244 0.51335 0.06477 -0.25022 0.18002 2 1PX 0.03431 0.02112 -0.13114 0.04779 -0.08836 3 1PY 0.39976 0.08317 -0.13782 -0.03294 -0.21979 4 1PZ -0.03856 -0.08068 0.21329 -0.03715 0.15712 5 2 C 1S -0.32413 -0.21968 0.17056 0.21946 0.00690 6 1PX -0.19867 -0.04057 -0.05964 -0.06716 0.06626 7 1PY 0.29073 0.28750 0.01154 -0.09047 -0.09279 8 1PZ 0.09325 -0.02469 0.07595 0.10016 -0.08960 9 3 C 1S -0.30301 0.30019 0.05095 0.05146 -0.29592 10 1PX 0.12413 -0.04418 -0.00545 0.07702 -0.06861 11 1PY 0.13662 -0.17466 -0.08884 -0.05476 0.23492 12 1PZ -0.27968 0.01845 -0.13391 -0.20520 0.24382 13 4 C 1S 0.20774 -0.31180 0.16059 0.18477 0.00169 14 1PX 0.11536 0.03830 0.00075 -0.02902 0.07686 15 1PY 0.28952 -0.26102 -0.03042 -0.00531 -0.01361 16 1PZ -0.26178 0.00229 0.02375 0.02335 -0.16569 17 5 C 1S 0.05497 -0.08459 0.37195 -0.10143 -0.04419 18 1PX 0.05684 -0.06751 0.28407 -0.13236 -0.01695 19 1PY -0.04343 -0.02649 0.11971 -0.08232 -0.04699 20 1PZ -0.05608 0.03904 -0.21360 0.11759 -0.01084 21 6 H 1S 0.04860 -0.30265 -0.17672 -0.22392 0.49864 22 7 H 1S -0.07337 0.02723 -0.22731 -0.21662 0.13489 23 8 C 1S 0.19524 0.14922 0.05289 0.26580 0.16674 24 1PX -0.07148 0.05907 -0.00835 0.11371 0.09058 25 1PY -0.06015 0.11021 0.07733 0.36739 0.23020 26 1PZ 0.10315 0.04329 0.04703 0.04465 0.02120 27 9 C 1S -0.08181 -0.11701 -0.02678 -0.17077 -0.11650 28 1PX -0.02821 0.03186 0.01376 0.10393 0.10255 29 1PY 0.07880 0.17650 0.09618 0.41604 0.25645 30 1PZ 0.04581 0.03706 0.03236 0.10506 0.02028 31 10 C 1S -0.06011 0.07695 -0.22723 0.06379 0.01195 32 1PX 0.05153 -0.07395 0.36278 -0.15197 -0.02614 33 1PY -0.01773 -0.04317 0.17033 -0.17740 -0.12384 34 1PZ -0.07108 0.05806 -0.29334 0.05612 -0.03420 35 11 H 1S 0.06028 0.00214 -0.08665 0.17149 0.12535 36 12 H 1S -0.05376 -0.00091 -0.07668 -0.04672 -0.10757 37 13 H 1S 0.09137 0.00368 -0.00826 -0.09966 -0.10377 38 14 H 1S -0.03680 -0.02066 -0.04412 -0.10111 -0.01029 39 15 S 1S 0.00657 0.00231 0.00274 0.00132 0.00023 40 1PX 0.01658 0.00800 -0.00029 -0.00243 -0.00295 41 1PY -0.01056 -0.00562 -0.00317 0.00264 -0.00333 42 1PZ 0.00272 0.01296 -0.00319 -0.00746 -0.00810 43 1D 0 -0.00850 0.00303 0.00366 0.00586 -0.00357 44 1D+1 -0.00173 -0.01023 -0.00300 -0.00028 0.00967 45 1D-1 -0.00592 0.00916 0.00556 0.00203 -0.00901 46 1D+2 -0.00729 -0.01096 -0.00577 -0.00440 0.00519 47 1D-2 0.00422 -0.00037 -0.00384 -0.00456 0.00432 48 16 O 1S -0.00322 -0.00155 0.00046 0.00094 -0.00235 49 1PX 0.01575 -0.00885 0.00460 0.00172 0.00689 50 1PY -0.01003 0.00515 0.00373 -0.00070 -0.00375 51 1PZ 0.00537 -0.00921 0.00732 0.00656 0.00336 52 17 H 1S 0.16709 0.01342 -0.16975 -0.15908 -0.00870 53 18 H 1S 0.10637 -0.29716 -0.30485 0.20819 -0.34371 54 19 O 1S 0.00164 0.00128 0.00048 -0.00084 0.00054 55 1PX -0.00684 -0.00319 0.00203 0.00205 0.00121 56 1PY -0.00064 -0.00224 0.00044 0.00278 -0.00024 57 1PZ -0.00201 -0.00749 0.00138 0.00364 0.00509 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21974 0.22278 0.22700 1 1 C 1S -0.12118 -0.06194 -0.07430 -0.05254 -0.05378 2 1PX 0.15702 0.07494 -0.12823 -0.08977 0.04028 3 1PY 0.11709 0.09072 0.02612 -0.02151 -0.16179 4 1PZ -0.23558 -0.09982 0.20388 0.14057 -0.06099 5 2 C 1S -0.16228 -0.14113 -0.18597 -0.10869 0.10284 6 1PX -0.00224 -0.04505 0.19255 0.09718 -0.06715 7 1PY -0.11409 -0.08340 -0.20924 -0.14176 -0.08117 8 1PZ -0.04013 -0.00039 -0.26101 -0.13134 0.09647 9 3 C 1S 0.10199 -0.07970 0.04154 0.01354 0.02852 10 1PX -0.11415 -0.07404 0.04522 0.06649 -0.05646 11 1PY -0.05153 -0.06549 -0.07385 -0.10955 -0.14718 12 1PZ 0.25810 0.10171 -0.15738 -0.18724 0.04873 13 4 C 1S -0.21527 0.00002 0.11863 -0.00151 -0.38420 14 1PX -0.06189 -0.01950 -0.03961 -0.00693 0.02380 15 1PY -0.12497 -0.09524 0.15696 0.26669 0.35135 16 1PZ 0.13966 0.03864 0.07833 0.02295 0.02076 17 5 C 1S 0.16366 0.06899 0.04043 0.03836 0.12069 18 1PX 0.14702 0.03842 0.03834 -0.13344 0.05846 19 1PY 0.12386 -0.16449 -0.00283 -0.01665 -0.00858 20 1PZ -0.11767 -0.13517 -0.03186 0.13849 -0.08025 21 6 H 1S 0.12084 0.11175 -0.18292 -0.17765 -0.04457 22 7 H 1S 0.20301 0.12757 0.46951 0.26514 -0.11758 23 8 C 1S 0.12415 0.23994 0.03264 -0.05778 0.08266 24 1PX -0.03319 -0.01333 0.04148 -0.06459 -0.03657 25 1PY 0.09177 0.08408 0.10502 0.03684 0.07357 26 1PZ 0.08207 0.06461 0.00378 0.08035 0.06451 27 9 C 1S -0.08334 -0.03388 -0.11451 0.19040 -0.08589 28 1PX -0.10733 0.15900 -0.15304 0.11559 0.16347 29 1PY 0.12350 0.23126 0.04381 0.10998 0.05265 30 1PZ 0.17495 -0.05420 0.18503 -0.06726 -0.14126 31 10 C 1S -0.03895 0.03084 -0.27222 0.39432 -0.23993 32 1PX 0.22156 0.07676 -0.09870 0.12167 -0.01097 33 1PY -0.13497 0.48745 0.03205 -0.00474 -0.00695 34 1PZ -0.29071 0.17774 0.11804 -0.13432 0.01379 35 11 H 1S 0.09135 -0.47140 0.16976 -0.27414 0.17890 36 12 H 1S -0.32223 0.32339 0.31998 -0.39285 0.17018 37 13 H 1S 0.17679 -0.18637 0.24228 -0.26528 -0.15091 38 14 H 1S -0.18646 0.01633 -0.14825 -0.10487 0.20480 39 15 S 1S -0.00189 0.00080 -0.00175 -0.00091 -0.00087 40 1PX 0.00307 0.00321 0.00018 -0.00057 -0.00218 41 1PY 0.00198 -0.00069 0.00315 0.00255 0.00021 42 1PZ 0.00472 0.00169 0.00458 0.00254 -0.00286 43 1D 0 0.00621 -0.00021 -0.00427 -0.00388 0.00905 44 1D+1 -0.00682 -0.00544 -0.00131 -0.00131 -0.00426 45 1D-1 -0.00663 -0.00697 0.00085 -0.00127 -0.00507 46 1D+2 0.00066 0.00026 0.00255 0.00478 0.00022 47 1D-2 -0.00066 0.00073 -0.00701 -0.00314 -0.00240 48 16 O 1S -0.00002 -0.00044 0.00133 0.00166 -0.00104 49 1PX -0.00411 0.00372 -0.00358 0.00027 0.00021 50 1PY 0.00517 0.00112 0.00088 0.00059 0.00582 51 1PZ -0.00888 -0.00131 -0.00092 0.00012 -0.00277 52 17 H 1S 0.04027 -0.09503 0.05172 0.23775 0.57914 53 18 H 1S 0.33113 0.16397 -0.11729 -0.09502 0.02051 54 19 O 1S 0.00012 0.00018 -0.00114 -0.00063 0.00040 55 1PX -0.00119 -0.00083 -0.00007 0.00079 0.00183 56 1PY -0.00143 -0.00004 0.00109 0.00079 -0.00078 57 1PZ -0.00121 0.00002 -0.00423 -0.00195 0.00322 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27505 0.28504 0.29044 1 1 C 1S -0.02117 0.03326 0.00250 0.00323 0.00011 2 1PX 0.00171 0.01363 -0.00374 -0.00150 -0.00509 3 1PY 0.14191 0.05752 0.00048 0.00411 0.00179 4 1PZ 0.00937 -0.02713 -0.00106 0.00197 -0.00773 5 2 C 1S -0.21701 -0.08034 -0.00046 -0.01588 -0.01945 6 1PX 0.01170 -0.03175 0.00551 0.02390 0.01813 7 1PY -0.07475 0.03341 0.00171 0.00498 -0.00654 8 1PZ -0.08052 0.02375 -0.00119 0.01864 0.03391 9 3 C 1S 0.06100 0.04092 0.00899 -0.00529 0.00685 10 1PX 0.02517 -0.00334 -0.01619 0.00978 -0.01259 11 1PY 0.02001 0.04010 0.00620 -0.00181 -0.00301 12 1PZ -0.03825 0.03305 -0.02110 0.00226 -0.00974 13 4 C 1S 0.16181 0.00788 0.00413 0.00364 -0.00137 14 1PX -0.03965 -0.00725 0.00677 -0.00262 0.00206 15 1PY -0.15600 -0.07099 -0.00105 -0.00088 -0.00006 16 1PZ 0.04948 0.01093 0.00011 -0.00219 0.00139 17 5 C 1S 0.09443 -0.01336 -0.00049 -0.00077 0.00333 18 1PX 0.02142 0.09198 0.00083 -0.00289 0.00281 19 1PY 0.14177 0.07157 -0.00035 -0.00035 -0.00098 20 1PZ 0.05469 -0.06288 0.00101 -0.00036 -0.00125 21 6 H 1S -0.05830 0.00402 -0.00233 0.00138 -0.00171 22 7 H 1S 0.21818 0.03072 0.00145 0.00390 0.00163 23 8 C 1S -0.01374 -0.02572 -0.00135 0.00213 0.00534 24 1PX -0.15775 -0.07142 0.00101 -0.01222 0.00089 25 1PY 0.03326 -0.20896 0.00050 -0.00361 0.00013 26 1PZ 0.18906 -0.01945 -0.00129 -0.00906 0.00654 27 9 C 1S -0.13851 0.53332 -0.00029 0.00372 -0.00179 28 1PX 0.30172 0.07318 -0.00068 0.00288 -0.00006 29 1PY -0.08960 0.19302 -0.00065 -0.00290 0.00417 30 1PZ -0.36093 0.00903 0.00003 0.00152 -0.00193 31 10 C 1S -0.12874 -0.23336 -0.00029 0.00106 -0.00213 32 1PX 0.00449 -0.06337 -0.00093 -0.00050 0.00106 33 1PY -0.14810 -0.08666 -0.00020 -0.00023 0.00118 34 1PZ -0.08239 0.02310 0.00015 0.00124 -0.00144 35 11 H 1S 0.21804 0.27066 0.00047 -0.00017 0.00036 36 12 H 1S -0.03663 0.13894 0.00065 -0.00002 0.00066 37 13 H 1S -0.24199 -0.49192 0.00077 -0.00175 -0.00093 38 14 H 1S 0.49641 -0.41835 0.00034 -0.00121 0.00015 39 15 S 1S 0.00038 0.00052 -0.11568 -0.00104 -0.06753 40 1PX 0.00551 0.00216 0.00460 -0.03518 -0.02575 41 1PY 0.00101 0.00117 -0.00329 -0.01121 -0.01405 42 1PZ 0.00623 0.00424 0.01821 -0.02121 0.06727 43 1D 0 -0.00302 -0.00234 0.40024 0.79322 0.00660 44 1D+1 -0.00520 -0.00539 -0.19953 0.29396 0.81996 45 1D-1 0.00036 0.00328 -0.43108 -0.17709 0.36526 46 1D+2 -0.00278 -0.00058 0.26038 -0.21993 0.20926 47 1D-2 -0.00132 0.00323 0.64471 -0.43595 0.31335 48 16 O 1S 0.00095 -0.00002 0.06118 0.00311 0.04731 49 1PX -0.00192 -0.00266 -0.13473 0.03281 -0.04580 50 1PY -0.00177 -0.00081 0.06045 0.00982 0.11888 51 1PZ -0.00189 -0.00189 0.17356 0.03960 0.07418 52 17 H 1S -0.25044 -0.06140 -0.00277 -0.00297 0.00117 53 18 H 1S 0.05734 0.01752 -0.00217 -0.00241 0.00193 54 19 O 1S -0.00071 0.00011 0.06418 0.00169 0.04118 55 1PX -0.00312 -0.00034 -0.06460 0.06325 0.00618 56 1PY 0.00038 0.00015 -0.19461 0.01626 -0.11783 57 1PZ -0.00465 -0.00192 0.11898 0.06366 -0.01584 56 57 V V Eigenvalues -- 0.29772 0.32660 1 1 C 1S 0.00392 -0.00084 2 1PX 0.00140 -0.00087 3 1PY 0.00338 0.00055 4 1PZ 0.00162 -0.00050 5 2 C 1S -0.00573 -0.00152 6 1PX -0.00026 0.00085 7 1PY 0.01062 -0.00034 8 1PZ 0.01540 0.00164 9 3 C 1S 0.01719 -0.01428 10 1PX -0.02818 0.02758 11 1PY 0.00996 -0.00317 12 1PZ -0.01592 0.01315 13 4 C 1S 0.00096 -0.00022 14 1PX 0.00241 -0.00036 15 1PY -0.00317 -0.00030 16 1PZ 0.00167 -0.00040 17 5 C 1S -0.00076 -0.00071 18 1PX 0.00310 -0.00114 19 1PY 0.00115 0.00069 20 1PZ -0.00014 -0.00085 21 6 H 1S -0.00506 0.00006 22 7 H 1S -0.00532 0.00064 23 8 C 1S 0.00234 0.00056 24 1PX 0.00092 0.00003 25 1PY -0.00003 0.00184 26 1PZ 0.00244 0.00101 27 9 C 1S -0.00079 -0.00111 28 1PX 0.00067 -0.00058 29 1PY 0.00194 0.00054 30 1PZ -0.00042 -0.00046 31 10 C 1S -0.00129 0.00009 32 1PX -0.00004 0.00008 33 1PY -0.00046 0.00021 34 1PZ -0.00010 0.00014 35 11 H 1S 0.00092 -0.00019 36 12 H 1S 0.00079 -0.00014 37 13 H 1S -0.00080 0.00059 38 14 H 1S -0.00016 0.00082 39 15 S 1S -0.02883 -0.02097 40 1PX -0.00626 0.08268 41 1PY -0.01390 -0.19708 42 1PZ 0.01386 -0.03228 43 1D 0 -0.24834 0.30919 44 1D+1 0.20794 -0.32994 45 1D-1 -0.50378 0.55533 46 1D+2 0.64839 0.54578 47 1D-2 -0.41866 -0.16135 48 16 O 1S 0.01526 -0.07296 49 1PX -0.13446 0.08437 50 1PY 0.00317 -0.16522 51 1PZ -0.04463 -0.04245 52 17 H 1S -0.00198 -0.00091 53 18 H 1S -0.00174 0.00026 54 19 O 1S 0.01954 0.10658 55 1PX 0.11301 0.08689 56 1PY -0.01903 -0.23162 57 1PZ 0.09247 -0.02850 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX -0.02176 0.94280 3 1PY -0.03360 0.02744 0.97483 4 1PZ 0.05852 -0.06800 -0.02357 0.98002 5 2 C 1S 0.29602 -0.05270 0.49199 -0.08431 1.12057 6 1PX 0.03673 0.47353 0.06183 0.25391 -0.06161 7 1PY -0.49039 0.02378 -0.62866 0.06146 0.04144 8 1PZ 0.04752 0.34410 0.09802 0.34732 0.01001 9 3 C 1S 0.00320 -0.01749 -0.00394 -0.00728 -0.02762 10 1PX -0.00469 0.05679 -0.00635 0.05583 0.03948 11 1PY -0.00181 -0.00960 0.00587 -0.03107 -0.01705 12 1PZ -0.00878 0.00426 0.01303 0.02590 0.00071 13 4 C 1S 0.28481 0.23935 -0.26116 -0.33555 0.00074 14 1PX -0.18663 0.32246 0.17252 0.43260 0.00564 15 1PY 0.27030 0.19041 -0.12321 -0.27471 -0.01059 16 1PZ 0.36158 0.45949 -0.30334 -0.16419 -0.00045 17 5 C 1S -0.02153 -0.01865 -0.00195 0.00516 -0.01360 18 1PX 0.01033 -0.01544 -0.00675 -0.02210 0.00842 19 1PY 0.01083 0.05245 -0.01010 0.01784 -0.01191 20 1PZ -0.00937 -0.01054 -0.01404 -0.00909 -0.01301 21 6 H 1S 0.04486 0.03818 -0.03204 -0.04143 0.01083 22 7 H 1S -0.01357 0.01395 -0.00947 0.01673 0.56478 23 8 C 1S -0.00180 0.00977 -0.01131 0.01789 0.26601 24 1PX 0.00388 -0.01127 0.02279 -0.02555 -0.33582 25 1PY 0.00131 -0.03012 0.00218 -0.01116 -0.21772 26 1PZ 0.00060 0.00760 -0.00178 0.00766 0.23280 27 9 C 1S 0.01985 -0.01591 0.02845 -0.01493 -0.01837 28 1PX -0.02967 -0.08098 -0.04643 -0.05241 0.03109 29 1PY -0.01221 0.06745 -0.01489 0.04686 0.01158 30 1PZ -0.02095 -0.09051 -0.03753 -0.05741 -0.00853 31 10 C 1S 0.00387 0.00171 0.00166 -0.00079 0.01853 32 1PX -0.00641 -0.01862 -0.00195 -0.01107 -0.02735 33 1PY -0.00166 0.00481 0.00074 0.00620 -0.00213 34 1PZ 0.00396 -0.01224 -0.00055 -0.01418 0.01013 35 11 H 1S -0.00202 -0.00552 0.00098 -0.00055 0.00503 36 12 H 1S -0.00127 0.00340 -0.00180 0.00184 -0.00817 37 13 H 1S -0.00603 0.00991 -0.00933 0.00943 0.05530 38 14 H 1S 0.00392 -0.00101 0.00501 -0.00313 -0.01958 39 15 S 1S -0.00804 0.07887 0.00015 0.05525 0.01507 40 1PX 0.01045 -0.08487 0.00194 -0.06543 0.07999 41 1PY -0.00971 -0.01171 -0.00910 0.00082 0.01050 42 1PZ 0.00700 -0.03302 0.00450 -0.02070 0.10933 43 1D 0 0.00001 -0.01679 -0.00015 -0.01111 0.01643 44 1D+1 0.00135 -0.01382 0.00244 -0.01219 0.02086 45 1D-1 -0.00283 -0.01037 -0.00544 -0.00716 -0.00838 46 1D+2 -0.00552 0.02375 -0.00270 0.01913 0.00595 47 1D-2 -0.00485 0.03206 -0.00373 0.02482 -0.00709 48 16 O 1S -0.00324 0.01063 -0.00106 0.01123 0.00871 49 1PX -0.01048 0.13566 0.00241 0.10116 -0.01719 50 1PY 0.00457 -0.02841 0.00352 -0.01730 -0.00408 51 1PZ -0.01583 0.07037 -0.00405 0.05219 -0.02670 52 17 H 1S -0.01478 -0.01744 0.00208 0.00318 0.03948 53 18 H 1S 0.57055 -0.39628 -0.36559 0.59042 -0.02202 54 19 O 1S 0.00540 -0.01206 0.00389 -0.01091 0.00262 55 1PX 0.00010 0.05688 0.00445 0.04043 -0.03643 56 1PY -0.01368 0.05647 -0.00869 0.04312 -0.01262 57 1PZ 0.00109 0.03299 0.00246 0.01945 -0.04791 6 7 8 9 10 6 1PX 1.08887 7 1PY -0.02642 1.02310 8 1PZ 0.03471 0.03542 1.11325 9 3 C 1S 0.01508 0.01033 0.03402 1.12765 10 1PX -0.20460 -0.01352 -0.19671 0.04637 0.80897 11 1PY 0.04383 -0.01540 0.06361 -0.03413 0.03047 12 1PZ -0.07450 0.01037 -0.07516 -0.04652 -0.09329 13 4 C 1S -0.00745 0.00958 0.00613 0.29439 -0.16692 14 1PX -0.06198 -0.01517 -0.06321 0.14788 0.48986 15 1PY -0.00537 0.02470 -0.01666 0.24747 -0.15107 16 1PZ -0.04240 0.02132 -0.02325 -0.41320 0.45096 17 5 C 1S -0.01723 -0.00731 0.02656 0.26428 0.13752 18 1PX 0.01045 0.01211 -0.01136 -0.17140 0.10798 19 1PY -0.02338 0.00015 0.02425 -0.42966 -0.26657 20 1PZ -0.02315 -0.01171 0.01826 -0.05107 0.04554 21 6 H 1S -0.00404 -0.00242 -0.00824 0.57151 0.22612 22 7 H 1S -0.40256 0.43900 0.53222 0.01159 -0.01584 23 8 C 1S 0.33028 0.21591 -0.26800 -0.01025 -0.01460 24 1PX -0.20934 -0.26359 0.36973 -0.00861 0.01136 25 1PY -0.27325 -0.07648 0.17238 0.00850 0.02405 26 1PZ 0.35484 0.17368 -0.04319 0.01222 0.00885 27 9 C 1S -0.00256 -0.01546 -0.00032 0.01876 0.01789 28 1PX -0.01693 0.01420 -0.04671 -0.01127 0.04186 29 1PY 0.02843 0.00660 -0.00913 -0.02272 -0.04919 30 1PZ -0.02545 0.00505 -0.02715 -0.01480 0.04151 31 10 C 1S 0.02881 0.01378 -0.01412 -0.01911 -0.00186 32 1PX 0.00167 -0.01349 0.04659 0.00934 0.02685 33 1PY -0.02831 -0.00627 -0.01323 0.03279 -0.02159 34 1PZ 0.05267 0.01555 0.01920 -0.00109 0.03195 35 11 H 1S 0.00276 0.00196 -0.00693 0.05666 0.02088 36 12 H 1S -0.00978 -0.00503 0.01044 -0.02032 -0.00550 37 13 H 1S 0.04936 0.04071 -0.03980 0.00500 -0.00415 38 14 H 1S -0.01684 -0.01040 0.01288 -0.00780 -0.00354 39 15 S 1S -0.05290 0.00028 -0.07186 0.02225 -0.10859 40 1PX -0.13441 0.00698 -0.19635 -0.00294 0.06418 41 1PY -0.02436 0.02749 -0.03060 -0.02203 0.03389 42 1PZ -0.25975 0.00111 -0.27040 -0.03324 0.03271 43 1D 0 -0.03702 0.00301 -0.03082 -0.00239 0.01184 44 1D+1 -0.03036 0.00047 -0.04921 -0.00123 -0.00329 45 1D-1 0.03225 0.01148 0.03517 0.00105 0.03533 46 1D+2 -0.01248 0.00452 -0.02588 0.00203 -0.04260 47 1D-2 0.01372 0.00544 0.01025 0.00400 -0.03797 48 16 O 1S -0.03946 0.00194 -0.03313 -0.00037 -0.08091 49 1PX -0.01038 -0.01170 -0.00878 0.09428 -0.37811 50 1PY 0.00497 -0.00331 0.02539 -0.03046 0.09877 51 1PZ 0.03372 -0.00086 0.04403 0.03049 -0.13331 52 17 H 1S 0.01812 -0.06034 0.01926 -0.01773 0.01060 53 18 H 1S -0.00294 0.02562 -0.00204 0.04056 -0.00269 54 19 O 1S -0.00463 -0.00613 -0.00503 0.00093 0.01025 55 1PX 0.05896 -0.00721 0.08550 0.00319 -0.03329 56 1PY 0.02335 0.00833 0.02051 0.00765 -0.05310 57 1PZ 0.10687 -0.00261 0.10610 0.01148 -0.00508 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.05966 0.98537 13 4 C 1S -0.22780 0.40211 1.10374 14 1PX -0.25818 0.42723 0.01117 1.13450 15 1PY -0.04553 0.26676 -0.07374 0.00859 1.08362 16 1PZ 0.22256 -0.27559 0.00982 0.06321 -0.00090 17 5 C 1S 0.45197 0.04960 -0.00492 -0.01439 -0.01993 18 1PX -0.28828 0.02807 0.00362 0.01193 0.01330 19 1PY -0.56454 -0.09058 0.00903 0.00519 0.02477 20 1PZ -0.09709 0.11726 0.00176 0.01470 0.01898 21 6 H 1S -0.40277 -0.64969 -0.02076 -0.00992 -0.01400 22 7 H 1S 0.00579 -0.00127 0.04527 -0.02961 0.03780 23 8 C 1S -0.02070 -0.01115 -0.02038 -0.01000 -0.01470 24 1PX -0.02139 -0.00574 0.00581 -0.00527 0.00628 25 1PY 0.01199 0.00127 0.01528 0.02033 0.00974 26 1PZ 0.02747 0.01068 -0.00338 -0.05215 -0.00214 27 9 C 1S 0.02896 0.00785 0.00308 0.00400 0.00079 28 1PX -0.02093 0.01189 -0.00301 0.01728 0.00042 29 1PY -0.03120 -0.01610 -0.00535 -0.01396 -0.00303 30 1PZ -0.02353 0.01315 -0.00342 0.02193 -0.00033 31 10 C 1S -0.00833 0.01120 0.01958 -0.00322 0.01631 32 1PX 0.01288 0.00984 -0.03720 -0.09729 -0.02333 33 1PY 0.02987 -0.00235 -0.00201 0.05684 -0.00279 34 1PZ -0.02279 0.00508 -0.00878 -0.09987 -0.00030 35 11 H 1S 0.07226 0.00025 -0.00696 0.00123 -0.00863 36 12 H 1S -0.02325 -0.00332 0.00447 0.00076 0.00502 37 13 H 1S 0.00796 -0.00038 -0.00198 -0.00725 -0.00181 38 14 H 1S -0.01287 -0.00275 -0.00094 0.00476 -0.00046 39 15 S 1S 0.03155 -0.04277 -0.00026 0.01220 -0.00048 40 1PX -0.02667 0.01916 0.00115 0.08089 0.00051 41 1PY -0.01570 0.01784 -0.00036 0.05916 -0.00442 42 1PZ -0.00229 0.01783 -0.00985 0.18785 -0.01639 43 1D 0 -0.00521 0.00617 0.00416 0.00930 0.00277 44 1D+1 0.00224 -0.00040 -0.00170 0.01338 -0.00044 45 1D-1 -0.01348 0.01101 0.00192 -0.03541 0.00404 46 1D+2 0.01208 -0.01210 0.00217 0.02818 -0.00113 47 1D-2 0.01240 -0.01058 0.00249 -0.00814 0.00099 48 16 O 1S 0.02931 -0.02673 -0.00277 0.07540 -0.00479 49 1PX 0.13392 -0.15283 0.00050 0.06070 -0.00659 50 1PY -0.00432 0.03770 0.00523 0.00492 -0.00117 51 1PZ 0.04290 -0.02693 -0.01551 0.00530 -0.00603 52 17 H 1S -0.00647 -0.00901 0.57446 -0.05269 -0.79000 53 18 H 1S -0.03270 0.05707 -0.01923 0.00803 -0.01305 54 19 O 1S -0.00170 0.00317 0.00008 -0.00606 0.00062 55 1PX 0.01298 -0.00935 -0.00184 -0.05656 -0.00018 56 1PY 0.01348 -0.01971 0.00009 -0.01238 0.00013 57 1PZ -0.00134 -0.00364 0.00402 -0.10395 0.00777 16 17 18 19 20 16 1PZ 1.01793 17 5 C 1S 0.01041 1.10025 18 1PX -0.01098 -0.01663 0.97745 19 1PY -0.02494 -0.00497 -0.00777 0.96962 20 1PZ 0.00414 0.01317 0.00636 -0.00359 0.97456 21 6 H 1S 0.02342 -0.02155 0.01446 0.03557 -0.00415 22 7 H 1S 0.04461 0.04052 -0.02411 0.03186 0.04168 23 8 C 1S -0.01178 0.27440 -0.19664 0.25651 0.33924 24 1PX 0.02020 0.20877 0.02051 0.15287 0.30781 25 1PY 0.01322 -0.25404 0.13242 -0.11308 -0.31891 26 1PZ -0.03493 -0.33939 0.29280 -0.33641 -0.23548 27 9 C 1S 0.00145 -0.01216 0.00425 -0.01107 -0.01077 28 1PX 0.00879 -0.01092 0.01069 0.00139 0.00299 29 1PY -0.00940 0.01987 -0.01923 0.01199 0.02076 30 1PZ 0.01119 0.01950 -0.00862 0.00728 0.02494 31 10 C 1S -0.03105 0.33159 0.36347 0.17272 -0.29133 32 1PX 0.00551 -0.38347 0.10461 -0.36720 0.67632 33 1PY 0.03226 -0.17389 -0.36251 0.13941 -0.03485 34 1PZ -0.04106 0.30894 0.67036 -0.02621 0.22596 35 11 H 1S 0.01242 -0.00678 -0.00758 0.00969 0.01349 36 12 H 1S -0.00474 -0.00897 -0.01146 -0.01726 -0.00044 37 13 H 1S -0.00565 -0.01743 0.01021 -0.01479 -0.01767 38 14 H 1S 0.00383 0.05406 -0.03083 0.04468 0.05494 39 15 S 1S 0.00210 -0.00282 -0.00631 0.00658 -0.00424 40 1PX 0.04025 -0.00782 -0.00791 0.02509 -0.00223 41 1PY 0.02306 -0.00922 0.01145 0.01447 0.00596 42 1PZ 0.11137 -0.01924 0.03832 0.00853 0.01859 43 1D 0 -0.00121 -0.00160 0.00133 0.00101 -0.00083 44 1D+1 0.00850 0.00010 0.00088 -0.00102 0.00056 45 1D-1 -0.02166 0.00503 -0.00843 -0.00303 -0.00387 46 1D+2 0.00877 -0.00624 0.00075 0.01068 0.00034 47 1D-2 -0.00866 0.00344 -0.00415 -0.00092 -0.00105 48 16 O 1S 0.03685 -0.00806 0.01664 -0.00225 0.00874 49 1PX 0.02661 -0.01699 -0.00767 0.01479 -0.01204 50 1PY 0.00177 -0.01045 -0.01170 0.01089 -0.01346 51 1PZ 0.01436 -0.01039 0.00854 0.00201 0.00503 52 17 H 1S 0.01525 0.04494 -0.03045 -0.05921 -0.01109 53 18 H 1S -0.02054 0.00418 -0.00123 -0.00503 0.00271 54 19 O 1S -0.00050 0.00180 -0.00095 -0.00319 0.00009 55 1PX -0.02638 0.00548 0.00125 -0.01710 0.00035 56 1PY -0.01369 -0.00097 -0.00541 0.00620 -0.00434 57 1PZ -0.06092 0.01134 -0.01670 -0.00775 -0.00610 21 22 23 24 25 21 6 H 1S 0.85683 22 7 H 1S 0.00875 0.83223 23 8 C 1S 0.03913 -0.01132 1.08380 24 1PX 0.02724 0.00987 0.00081 0.94744 25 1PY -0.03151 0.01536 -0.00365 -0.00610 0.95044 26 1PZ -0.04129 0.00184 -0.00869 0.02256 -0.00344 27 9 C 1S -0.00740 -0.00964 0.33246 0.12834 0.46866 28 1PX 0.00375 0.00264 -0.13221 0.46250 -0.35676 29 1PY 0.00874 0.00707 -0.49622 -0.35375 -0.43450 30 1PZ 0.00734 0.00782 -0.10974 0.31718 -0.31513 31 10 C 1S -0.00920 -0.00598 -0.01106 -0.00854 0.00468 32 1PX 0.01483 0.00905 0.01710 0.00557 -0.01878 33 1PY -0.00678 -0.00085 -0.01467 0.00087 0.00980 34 1PZ 0.00323 -0.00313 -0.01658 -0.00724 0.01541 35 11 H 1S 0.00193 -0.00310 -0.01734 -0.01117 0.01250 36 12 H 1S 0.01823 0.00943 0.05333 0.03557 -0.03881 37 13 H 1S -0.00342 0.00520 -0.00919 0.01032 -0.00962 38 14 H 1S 0.00987 0.01701 -0.00863 -0.01841 -0.00699 39 15 S 1S 0.00617 -0.00072 -0.00673 0.00476 0.00288 40 1PX 0.01827 -0.00107 0.03424 -0.06295 -0.01398 41 1PY -0.01291 0.00707 0.01314 -0.02731 0.00239 42 1PZ -0.01984 0.01509 0.00400 -0.01224 0.00017 43 1D 0 -0.00165 0.00597 -0.00057 -0.00191 0.00053 44 1D+1 -0.00266 -0.00347 0.00753 -0.01667 -0.00402 45 1D-1 0.00775 0.00709 0.00394 -0.00606 -0.00233 46 1D+2 -0.00584 -0.00388 0.00252 -0.00522 -0.00146 47 1D-2 -0.00680 -0.00258 -0.00087 0.00092 0.00140 48 16 O 1S -0.00384 0.00359 -0.00414 0.00427 0.00345 49 1PX 0.00328 -0.01320 -0.02669 0.03340 0.01388 50 1PY -0.01071 0.01015 -0.01003 0.00751 0.00340 51 1PZ -0.00374 0.00531 -0.01771 0.01655 0.01027 52 17 H 1S -0.01180 -0.01022 0.00584 -0.00253 -0.00618 53 18 H 1S -0.01503 -0.01422 0.04528 -0.05305 -0.03083 54 19 O 1S 0.00226 0.00013 -0.00087 0.00150 -0.00140 55 1PX -0.00556 0.00067 -0.02309 0.02397 0.01454 56 1PY -0.00058 -0.00153 -0.00504 0.00814 0.00431 57 1PZ 0.00879 -0.00551 -0.00623 0.01282 0.00084 26 27 28 29 30 26 1PZ 0.94873 27 9 C 1S 0.09932 1.12163 28 1PX 0.31786 0.01798 1.09721 29 1PY -0.30710 0.06127 -0.00323 1.03472 30 1PZ 0.44288 0.01574 -0.05518 0.00181 1.10446 31 10 C 1S 0.01002 -0.01918 -0.01499 -0.00177 0.01034 32 1PX -0.01592 -0.00431 -0.13017 0.05495 -0.11351 33 1PY 0.00532 -0.01527 0.04771 -0.04365 0.07118 34 1PZ 0.01393 -0.00835 -0.12262 0.06147 -0.11568 35 11 H 1S 0.01829 0.00134 0.00701 -0.00571 -0.00925 36 12 H 1S -0.05588 0.00680 0.00550 0.00296 -0.00219 37 13 H 1S -0.01690 0.55617 0.57699 0.38144 -0.41749 38 14 H 1S 0.01127 0.55653 -0.36804 0.41221 0.58961 39 15 S 1S -0.00248 0.00418 0.00799 -0.01079 0.00870 40 1PX -0.03573 0.00152 0.02593 -0.01027 0.02155 41 1PY -0.01402 -0.00040 -0.00002 0.00129 -0.00028 42 1PZ -0.00758 0.00622 0.05343 -0.03387 0.05092 43 1D 0 -0.00071 0.00050 0.00602 -0.00312 0.00523 44 1D+1 -0.00417 -0.00021 0.00106 0.00130 0.00013 45 1D-1 0.00078 -0.00192 -0.00972 0.00705 -0.01035 46 1D+2 -0.00274 0.00018 -0.00100 0.00065 -0.00081 47 1D-2 -0.00043 -0.00053 -0.00510 0.00201 -0.00472 48 16 O 1S 0.00176 0.00189 0.00993 -0.00802 0.01022 49 1PX 0.00614 0.00464 0.01960 -0.01871 0.02163 50 1PY 0.00250 0.00075 0.01445 -0.00915 0.01419 51 1PZ 0.00273 0.00285 -0.00046 -0.00542 0.00132 52 17 H 1S 0.00387 0.00453 -0.00684 -0.00263 -0.00624 53 18 H 1S 0.02704 -0.00612 0.01359 0.00535 0.00848 54 19 O 1S 0.00122 -0.00052 0.00347 -0.00170 0.00289 55 1PX 0.00383 -0.00077 0.00525 -0.00701 0.00687 56 1PY 0.00240 0.00090 -0.01207 0.00334 -0.01040 57 1PZ 0.00593 -0.00317 -0.02446 0.01379 -0.02317 31 32 33 34 35 31 10 C 1S 1.12366 32 1PX 0.04880 1.02643 33 1PY 0.02264 0.00603 1.12477 34 1PZ -0.04011 -0.00984 0.05622 1.04498 35 11 H 1S 0.55456 0.29585 0.74815 0.08213 0.83888 36 12 H 1S 0.55738 0.32181 -0.46747 -0.57576 0.00345 37 13 H 1S 0.00049 -0.00285 0.00683 0.00962 0.03914 38 14 H 1S 0.00722 0.00280 0.00527 0.00186 -0.00193 39 15 S 1S 0.00395 0.01895 -0.01400 0.02509 -0.00176 40 1PX 0.00335 -0.01260 0.00060 -0.00430 -0.00265 41 1PY 0.00125 0.00186 -0.00407 0.00475 -0.00240 42 1PZ 0.00335 -0.00241 -0.00532 0.00482 -0.00474 43 1D 0 -0.00010 0.00039 -0.00020 0.00059 -0.00004 44 1D+1 0.00046 -0.00210 0.00075 -0.00153 0.00010 45 1D-1 -0.00167 -0.00681 0.00561 -0.00931 0.00147 46 1D+2 0.00220 0.01197 -0.00884 0.01520 -0.00194 47 1D-2 0.00019 0.00603 -0.00307 0.00556 0.00012 48 16 O 1S 0.00322 0.00762 -0.00808 0.01341 -0.00177 49 1PX 0.01087 0.05877 -0.04062 0.07513 -0.00520 50 1PY -0.00033 0.01306 -0.00630 0.01392 0.00001 51 1PZ 0.00570 0.01712 -0.01360 0.02441 -0.00273 52 17 H 1S -0.00506 0.01083 0.00279 0.00089 0.01036 53 18 H 1S 0.00459 -0.00937 0.00057 -0.00200 0.00059 54 19 O 1S -0.00056 -0.00359 0.00263 -0.00444 0.00059 55 1PX -0.00158 0.00953 -0.00211 0.00570 0.00222 56 1PY 0.00135 0.01381 -0.00842 0.01536 -0.00096 57 1PZ -0.00222 -0.00179 0.00476 -0.00637 0.00272 36 37 38 39 40 36 12 H 1S 0.84340 37 13 H 1S -0.00153 0.84105 38 14 H 1S 0.00619 0.00614 0.83898 39 15 S 1S 0.00090 -0.00176 0.00106 1.88224 40 1PX 0.00147 0.00456 0.00155 -0.16258 0.81783 41 1PY 0.00103 0.00189 0.00095 -0.13070 0.04540 42 1PZ 0.00051 -0.00188 0.00120 0.15661 -0.02692 43 1D 0 -0.00007 0.00020 -0.00002 0.07641 -0.04073 44 1D+1 -0.00019 0.00138 -0.00011 0.02228 -0.05963 45 1D-1 -0.00040 0.00157 -0.00049 -0.04965 0.03488 46 1D+2 0.00103 -0.00018 0.00024 0.09717 -0.02943 47 1D-2 0.00026 -0.00006 0.00010 0.12758 -0.04136 48 16 O 1S 0.00038 -0.00132 0.00001 0.04117 0.20649 49 1PX 0.00251 -0.00578 0.00036 -0.08466 0.14640 50 1PY 0.00016 -0.00109 -0.00038 0.17334 0.47372 51 1PZ 0.00029 -0.00317 -0.00020 0.03587 0.43129 52 17 H 1S -0.00377 0.00097 -0.00056 0.00648 -0.00129 53 18 H 1S -0.00053 0.01050 -0.00367 0.00853 0.00927 54 19 O 1S -0.00026 0.00030 0.00018 0.06612 -0.05130 55 1PX -0.00108 -0.00187 0.00078 0.10842 0.58325 56 1PY 0.00064 -0.00077 0.00090 -0.16633 0.11813 57 1PZ -0.00041 0.00086 0.00052 -0.02200 0.00620 41 42 43 44 45 41 1PY 0.79129 42 1PZ -0.02552 0.86872 43 1D 0 -0.06506 0.01181 0.06628 44 1D+1 0.00750 0.05538 0.00774 0.02975 45 1D-1 -0.04777 -0.01391 -0.01817 -0.04090 0.09139 46 1D+2 -0.10423 0.06300 0.06961 0.00180 -0.03126 47 1D-2 -0.02791 0.07523 0.07653 0.02944 -0.04561 48 16 O 1S -0.18873 -0.17909 -0.02533 -0.04244 0.06504 49 1PX 0.37082 0.40338 0.02806 0.03591 -0.19225 50 1PY 0.08154 -0.43243 0.06327 -0.16181 0.12274 51 1PZ -0.31491 0.13936 -0.22855 -0.02103 0.01695 52 17 H 1S -0.00506 0.00535 -0.00228 0.00015 -0.00306 53 18 H 1S 0.00104 0.01663 0.00102 0.00081 -0.00161 54 19 O 1S 0.35354 -0.06438 -0.05956 -0.00316 -0.00264 55 1PX 0.24634 -0.02511 0.00990 0.01895 -0.03563 56 1PY -0.64486 0.26435 0.18060 -0.01903 0.04230 57 1PZ 0.16470 0.50315 -0.08848 -0.11655 0.31128 46 47 48 49 50 46 1D+2 0.12367 47 1D-2 0.05682 0.15888 48 16 O 1S -0.04044 -0.08474 1.88943 49 1PX 0.22028 0.06091 0.08515 1.51492 50 1PY 0.16511 -0.11712 -0.14972 0.12748 1.55292 51 1PZ -0.13229 -0.28909 -0.13249 -0.01760 -0.10469 52 17 H 1S 0.00102 0.00035 0.00572 0.01750 -0.00511 53 18 H 1S 0.00292 0.00101 0.00423 0.00580 -0.00261 54 19 O 1S -0.08997 -0.05887 0.04407 -0.05212 -0.03648 55 1PX -0.14327 0.27829 -0.05813 -0.13468 -0.23834 56 1PY 0.23896 0.23041 -0.05507 0.01125 0.12129 57 1PZ -0.10795 -0.09870 0.08067 -0.16602 0.14694 51 52 53 54 55 51 1PZ 1.65355 52 17 H 1S 0.01252 0.83327 53 18 H 1S 0.00426 -0.01284 0.86339 54 19 O 1S 0.08701 0.00058 -0.00048 1.87499 55 1PX -0.11575 0.00236 -0.00519 -0.05918 1.59886 56 1PY -0.15435 0.00048 0.00171 0.25416 0.09273 57 1PZ -0.05942 -0.00163 -0.00743 -0.02865 -0.01670 56 57 56 1PY 1.44890 57 1PZ -0.00437 1.68967 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.00000 0.94280 3 1PY 0.00000 0.00000 0.97483 4 1PZ 0.00000 0.00000 0.00000 0.98002 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12057 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08887 7 1PY 0.00000 1.02310 8 1PZ 0.00000 0.00000 1.11325 9 3 C 1S 0.00000 0.00000 0.00000 1.12765 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80897 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.00000 0.98537 13 4 C 1S 0.00000 0.00000 1.10374 14 1PX 0.00000 0.00000 0.00000 1.13450 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08362 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01793 17 5 C 1S 0.00000 1.10025 18 1PX 0.00000 0.00000 0.97745 19 1PY 0.00000 0.00000 0.00000 0.96962 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97456 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.85683 22 7 H 1S 0.00000 0.83223 23 8 C 1S 0.00000 0.00000 1.08380 24 1PX 0.00000 0.00000 0.00000 0.94744 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95044 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94873 27 9 C 1S 0.00000 1.12163 28 1PX 0.00000 0.00000 1.09721 29 1PY 0.00000 0.00000 0.00000 1.03472 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.10446 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12366 32 1PX 0.00000 1.02643 33 1PY 0.00000 0.00000 1.12477 34 1PZ 0.00000 0.00000 0.00000 1.04498 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83888 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84340 37 13 H 1S 0.00000 0.84105 38 14 H 1S 0.00000 0.00000 0.83898 39 15 S 1S 0.00000 0.00000 0.00000 1.88224 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81783 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79129 42 1PZ 0.00000 0.86872 43 1D 0 0.00000 0.00000 0.06628 44 1D+1 0.00000 0.00000 0.00000 0.02975 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09139 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.12367 47 1D-2 0.00000 0.15888 48 16 O 1S 0.00000 0.00000 1.88943 49 1PX 0.00000 0.00000 0.00000 1.51492 50 1PY 0.00000 0.00000 0.00000 0.00000 1.55292 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65355 52 17 H 1S 0.00000 0.83327 53 18 H 1S 0.00000 0.00000 0.86339 54 19 O 1S 0.00000 0.00000 0.00000 1.87499 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59886 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.44890 57 1PZ 0.00000 1.68967 Gross orbital populations: 1 1 1 C 1S 1.10803 2 1PX 0.94280 3 1PY 0.97483 4 1PZ 0.98002 5 2 C 1S 1.12057 6 1PX 1.08887 7 1PY 1.02310 8 1PZ 1.11325 9 3 C 1S 1.12765 10 1PX 0.80897 11 1PY 0.95527 12 1PZ 0.98537 13 4 C 1S 1.10374 14 1PX 1.13450 15 1PY 1.08362 16 1PZ 1.01793 17 5 C 1S 1.10025 18 1PX 0.97745 19 1PY 0.96962 20 1PZ 0.97456 21 6 H 1S 0.85683 22 7 H 1S 0.83223 23 8 C 1S 1.08380 24 1PX 0.94744 25 1PY 0.95044 26 1PZ 0.94873 27 9 C 1S 1.12163 28 1PX 1.09721 29 1PY 1.03472 30 1PZ 1.10446 31 10 C 1S 1.12366 32 1PX 1.02643 33 1PY 1.12477 34 1PZ 1.04498 35 11 H 1S 0.83888 36 12 H 1S 0.84340 37 13 H 1S 0.84105 38 14 H 1S 0.83898 39 15 S 1S 1.88224 40 1PX 0.81783 41 1PY 0.79129 42 1PZ 0.86872 43 1D 0 0.06628 44 1D+1 0.02975 45 1D-1 0.09139 46 1D+2 0.12367 47 1D-2 0.15888 48 16 O 1S 1.88943 49 1PX 1.51492 50 1PY 1.55292 51 1PZ 1.65355 52 17 H 1S 0.83327 53 18 H 1S 0.86339 54 19 O 1S 1.87499 55 1PX 1.59886 56 1PY 1.44890 57 1PZ 1.68967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339792 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021873 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832230 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.930405 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843403 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830060 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610824 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833273 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863391 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.005672 2 C -0.345791 3 C 0.122744 4 C -0.339792 5 C -0.021873 6 H 0.143174 7 H 0.167770 8 C 0.069595 9 C -0.358026 10 C -0.319848 11 H 0.161125 12 H 0.156597 13 H 0.158951 14 H 0.161016 15 S 1.169940 16 O -0.610824 17 H 0.166727 18 H 0.136609 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178021 3 C 0.265918 4 C -0.173066 5 C -0.021873 8 C 0.069595 9 C -0.038059 10 C -0.002126 15 S 1.169940 16 O -0.610824 19 O -0.612420 APT charges: 1 1 C 0.315971 2 C -0.604722 3 C 0.317561 4 C -0.749241 5 C -0.021346 6 H 0.142616 7 H 0.180115 8 C 0.124553 9 C -0.441908 10 C -0.384168 11 H 0.162698 12 H 0.211952 13 H 0.158402 14 H 0.213622 15 S 1.197213 16 O -0.518501 17 H 0.217135 18 H 0.156106 19 O -0.678052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472077 2 C -0.424608 3 C 0.460177 4 C -0.532106 5 C -0.021346 8 C 0.124553 9 C -0.069884 10 C -0.009518 15 S 1.197213 16 O -0.518501 19 O -0.678052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556789585D+02 E-N=-6.274450651546D+02 KE=-3.453931224677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927413 2 O -1.107201 -1.027373 3 O -1.071312 -0.931042 4 O -1.014355 -1.021957 5 O -0.990060 -1.003303 6 O -0.899028 -0.909160 7 O -0.848101 -0.862473 8 O -0.772127 -0.773508 9 O -0.748547 -0.638207 10 O -0.716589 -0.719275 11 O -0.633579 -0.629357 12 O -0.607323 -0.580552 13 O -0.601197 -0.604312 14 O -0.586716 -0.497739 15 O -0.546539 -0.405674 16 O -0.539333 -0.464970 17 O -0.525068 -0.511746 18 O -0.518669 -0.434591 19 O -0.510344 -0.528873 20 O -0.490993 -0.485153 21 O -0.471884 -0.380337 22 O -0.454009 -0.435153 23 O -0.443490 -0.394802 24 O -0.433314 -0.382232 25 O -0.426178 -0.355323 26 O -0.402675 -0.386090 27 O -0.369119 -0.361201 28 O -0.350106 -0.281341 29 O -0.307684 -0.336498 30 V -0.030770 -0.282001 31 V -0.015046 -0.177743 32 V 0.022353 -0.140873 33 V 0.028394 -0.244958 34 V 0.044689 -0.247385 35 V 0.084179 -0.212015 36 V 0.101590 -0.068003 37 V 0.133934 -0.221187 38 V 0.138731 -0.224528 39 V 0.152070 -0.239699 40 V 0.166330 -0.180799 41 V 0.173049 -0.214220 42 V 0.188407 -0.249072 43 V 0.195933 -0.212929 44 V 0.208027 -0.210098 45 V 0.209865 -0.233979 46 V 0.211689 -0.217185 47 V 0.214687 -0.225429 48 V 0.219735 -0.241872 49 V 0.222776 -0.243513 50 V 0.227003 -0.244668 51 V 0.228413 -0.232245 52 V 0.238941 -0.253142 53 V 0.275053 -0.067950 54 V 0.285037 -0.126673 55 V 0.290437 -0.107165 56 V 0.297720 -0.108782 57 V 0.326600 -0.045365 Total kinetic energy from orbitals=-3.453931224677D+01 Exact polarizability: 93.827 -11.181 130.089 -19.071 6.235 92.228 Approx polarizability: 69.725 -17.886 123.313 -17.776 5.517 75.233 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 --- -482.8466 -1.6557 -1.3697 -0.0470 0.0464 0.4045 Low frequencies --- 1.9006 53.3872 97.5758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9011564 14.0362519 46.6137440 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 -- -482.8466 53.3872 97.5758 Red. masses -- 9.3138 4.0848 6.4757 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8283 0.2384 1.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 2 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 3 6 0.45 -0.19 0.25 0.02 0.00 0.06 0.02 0.01 0.03 4 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 5 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 6 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 7 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 8 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 9 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 10 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 11 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 12 1 0.03 0.00 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 13 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.16 0.24 14 1 0.01 -0.01 0.00 0.21 -0.12 0.28 0.38 -0.05 0.17 15 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 16 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 17 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 18 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 19 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 4 5 6 A A A Frequencies -- 146.6864 181.2552 222.1798 Red. masses -- 6.8154 10.3149 5.5501 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2177 0.3200 14.9070 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.04 0.12 -0.16 0.09 0.03 0.02 0.09 2 6 0.06 0.01 0.00 0.11 -0.14 0.15 0.22 0.03 0.28 3 6 -0.04 0.09 -0.12 -0.04 -0.06 0.00 -0.22 0.10 -0.07 4 6 0.08 0.05 -0.10 0.03 -0.12 0.01 -0.22 0.05 -0.09 5 6 0.01 0.07 -0.03 -0.01 -0.07 0.04 -0.08 0.05 0.04 6 1 -0.12 0.16 -0.19 -0.07 -0.04 -0.02 -0.19 0.12 -0.08 7 1 0.07 -0.03 0.04 0.18 -0.20 0.24 0.30 0.02 0.34 8 6 0.04 0.04 0.01 0.02 -0.10 0.08 0.06 0.05 0.12 9 6 0.14 -0.02 0.13 -0.12 -0.04 -0.03 0.03 0.10 -0.01 10 6 0.20 0.00 0.17 -0.11 -0.03 -0.06 -0.06 0.00 0.04 11 1 0.32 -0.06 0.32 -0.13 -0.02 -0.09 0.07 -0.06 0.13 12 1 0.24 0.01 0.18 -0.18 0.00 -0.12 -0.17 0.02 -0.03 13 1 0.16 -0.01 0.17 -0.23 0.02 -0.13 -0.11 0.12 -0.20 14 1 0.21 -0.07 0.21 -0.11 -0.05 -0.02 0.15 0.11 0.04 15 16 -0.14 -0.01 0.08 0.14 0.21 0.03 0.05 -0.10 -0.05 16 8 -0.25 -0.14 0.13 0.14 0.14 0.12 0.04 -0.03 -0.16 17 1 0.10 0.04 -0.13 0.04 -0.12 -0.03 -0.38 0.06 -0.21 18 1 0.18 -0.04 -0.03 0.20 -0.18 0.12 0.07 0.00 0.10 19 8 0.00 -0.03 -0.33 -0.39 0.03 -0.39 0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8419 296.5413 327.8691 Red. masses -- 4.6270 11.4240 3.0714 Frc consts -- 0.1743 0.5919 0.1945 IR Inten -- 13.9160 40.5941 16.2974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.00 -0.16 -0.13 0.01 -0.11 0.02 -0.04 0.03 2 6 0.02 0.02 -0.03 0.03 0.02 0.01 -0.01 -0.03 0.04 3 6 0.13 0.00 0.03 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 4 6 -0.18 -0.01 -0.12 -0.07 0.00 -0.07 0.02 -0.03 0.03 5 6 0.13 -0.01 0.05 -0.03 0.01 -0.02 -0.01 -0.05 0.02 6 1 0.21 0.01 0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.02 7 1 0.10 0.04 0.03 0.02 0.02 0.00 0.00 -0.03 0.04 8 6 0.10 -0.01 0.03 0.02 0.02 0.01 -0.02 -0.06 0.02 9 6 0.00 0.04 -0.10 0.04 0.03 -0.06 0.16 -0.06 -0.20 10 6 0.00 0.11 -0.05 0.00 0.15 0.10 -0.04 0.19 0.12 11 1 -0.11 0.16 -0.08 -0.05 0.16 0.27 -0.21 0.25 0.31 12 1 -0.02 0.18 -0.11 0.11 0.27 0.07 0.10 0.40 0.06 13 1 0.01 0.02 -0.12 0.01 0.01 -0.12 0.19 -0.27 -0.37 14 1 -0.07 0.11 -0.20 0.10 0.06 -0.04 0.32 0.15 -0.26 15 16 0.01 -0.05 0.17 0.27 0.12 -0.13 -0.09 0.00 -0.06 16 8 0.04 0.03 0.08 -0.21 -0.50 0.21 0.08 0.03 0.07 17 1 -0.38 -0.01 -0.24 -0.13 0.00 -0.10 0.06 -0.03 0.04 18 1 -0.47 0.01 -0.30 -0.29 0.01 -0.22 0.05 -0.05 0.04 19 8 0.02 -0.07 -0.10 -0.20 0.04 0.21 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 335.0022 401.4681 427.4407 Red. masses -- 7.2734 2.5834 3.0207 Frc consts -- 0.4809 0.2453 0.3252 IR Inten -- 72.0436 0.0321 2.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.01 -0.10 3 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 4 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 5 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 6 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 7 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 8 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 9 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 10 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 11 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 12 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 13 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 14 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 15 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 16 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 17 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 18 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 19 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3191 490.9901 550.0979 Red. masses -- 2.7435 3.6158 3.3723 Frc consts -- 0.3351 0.5136 0.6013 IR Inten -- 7.1863 3.2497 3.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 4 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 5 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 6 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 7 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.05 -0.02 0.13 0.17 8 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 9 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 10 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 11 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 12 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 13 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.30 14 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 15 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 16 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 17 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 18 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8283 603.7247 720.9663 Red. masses -- 1.1845 1.4057 3.5495 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4572 5.3257 5.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 2 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 3 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 4 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 5 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 6 1 -0.09 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 7 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 8 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 9 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 10 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 11 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 12 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 13 1 0.43 -0.19 0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 14 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 17 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 18 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3185 823.6062 840.7449 Red. masses -- 1.4030 5.1097 2.8438 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2464 0.7732 1.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 4 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 5 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 6 1 0.49 -0.13 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 7 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 8 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 9 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 10 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 11 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 12 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 13 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 14 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 15 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 17 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 18 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1230 916.8227 947.1525 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6270 2.7873 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 0.02 -0.06 -0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 4 6 0.09 0.02 0.07 0.08 0.04 0.05 -0.02 0.01 0.02 5 6 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 6 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 7 1 -0.03 -0.06 0.10 0.56 -0.07 0.48 0.18 0.02 0.04 8 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 9 6 0.00 0.05 0.03 0.01 0.02 0.01 -0.02 0.00 0.03 10 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 11 1 -0.02 0.01 0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 12 1 0.09 0.11 -0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 13 1 0.05 -0.04 -0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 14 1 0.06 0.15 -0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 15 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 16 8 0.10 -0.15 -0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 17 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 18 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 19 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8976 980.5335 989.3774 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4814 2.6684 47.8362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.12 0.00 0.07 -0.05 0.00 -0.05 2 6 -0.08 0.01 0.10 -0.11 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.03 0.00 -0.04 -0.02 -0.03 -0.12 -0.01 -0.06 4 6 0.02 -0.03 0.00 -0.03 0.00 -0.01 0.10 -0.01 0.05 5 6 -0.01 0.01 -0.01 0.02 0.00 0.00 0.03 -0.01 0.01 6 1 -0.16 0.02 -0.09 0.31 -0.15 0.18 0.62 -0.27 0.35 7 1 -0.19 -0.03 0.02 0.31 -0.12 0.39 -0.16 0.01 -0.14 8 6 0.03 0.02 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 9 6 0.11 0.03 -0.10 0.04 0.01 -0.02 -0.01 0.01 0.00 10 6 0.01 0.05 0.01 0.02 0.02 0.00 0.02 0.04 0.02 11 1 0.15 -0.02 -0.13 0.03 0.02 -0.11 0.07 0.02 -0.20 12 1 -0.10 -0.12 0.06 -0.03 -0.03 0.00 -0.11 -0.08 0.01 13 1 -0.04 0.56 0.33 -0.07 0.21 0.04 0.03 -0.05 0.00 14 1 -0.30 -0.45 0.08 -0.11 -0.11 -0.01 0.07 0.02 0.03 15 16 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 16 8 0.01 -0.02 -0.01 -0.04 0.04 0.03 -0.04 0.04 0.02 17 1 -0.06 -0.03 -0.04 0.05 0.00 0.08 -0.39 0.01 -0.15 18 1 0.23 -0.15 0.10 -0.52 -0.09 -0.39 0.24 0.01 0.14 19 8 0.00 0.02 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5602 1039.6174 1138.6189 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0648 102.9101 7.8818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 5 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 6 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 7 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 8 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 9 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 10 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 11 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 12 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 13 1 -0.45 0.20 -0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 14 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 18 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1862 1168.0758 1182.6679 Red. masses -- 1.4809 9.6169 1.0942 Frc consts -- 1.1463 7.7309 0.9017 IR Inten -- 31.9675 180.9336 7.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 0.04 0.03 -0.01 0.05 0.04 0.01 0.02 0.00 3 6 -0.02 0.04 0.08 0.09 0.00 0.02 0.02 0.00 -0.03 4 6 0.00 0.02 -0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 5 6 0.00 -0.09 -0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 6 1 -0.20 -0.34 0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 7 1 0.07 0.23 -0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 8 6 0.06 0.00 -0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 9 6 -0.03 0.03 0.04 0.00 0.01 0.03 0.01 0.00 -0.01 10 6 -0.02 0.04 0.04 -0.01 0.01 0.02 0.00 0.01 0.00 11 1 0.07 -0.02 -0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 12 1 -0.15 -0.16 0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 13 1 0.01 -0.08 -0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 14 1 0.12 0.18 -0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 15 16 0.01 -0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 16 8 0.00 0.01 0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 17 1 0.28 -0.01 -0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 18 1 0.14 -0.45 -0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 19 8 -0.01 0.04 -0.01 0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9563 1305.8652 1328.8549 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6717 15.7660 19.1436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.02 0.01 -0.03 2 6 0.03 -0.01 -0.02 0.05 0.05 -0.05 0.02 -0.03 -0.02 3 6 0.01 -0.02 -0.04 -0.02 -0.09 0.00 -0.01 0.01 0.04 4 6 0.00 -0.02 -0.01 -0.02 0.01 0.05 -0.01 0.04 0.01 5 6 0.01 0.11 0.06 -0.02 0.05 0.04 -0.02 -0.08 -0.02 6 1 -0.25 -0.55 0.21 0.07 0.14 -0.10 0.06 0.16 -0.04 7 1 0.30 0.56 -0.27 -0.05 -0.17 0.06 0.09 0.11 -0.08 8 6 -0.08 0.00 0.08 -0.03 0.02 0.04 -0.06 -0.03 0.05 9 6 0.02 -0.02 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 10 6 0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 11 1 -0.07 0.02 0.08 0.19 -0.07 -0.23 0.32 -0.12 -0.40 12 1 0.11 0.11 -0.05 0.24 0.30 -0.09 0.25 0.34 -0.09 13 1 -0.01 0.08 0.06 0.06 -0.26 -0.19 -0.10 0.41 0.31 14 1 -0.08 -0.13 0.02 -0.24 -0.31 0.09 0.25 0.32 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.02 0.02 0.19 -0.01 -0.40 0.02 0.03 -0.02 18 1 0.02 -0.04 -0.02 0.13 -0.39 -0.15 0.02 0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5221 1371.1365 1433.9751 Red. masses -- 1.3759 2.4256 4.2645 Frc consts -- 1.4654 2.6867 5.1666 IR Inten -- 4.7604 26.3477 10.1380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 2 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 4 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 5 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 6 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 7 1 0.05 0.13 -0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 8 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 9 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 10 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 11 1 0.28 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 12 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 13 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 14 1 -0.24 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 18 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2140 1600.3872 1761.1663 Red. masses -- 9.7058 8.6316 9.9172 Frc consts -- 12.7163 13.0255 18.1234 IR Inten -- 233.3331 50.8432 3.2502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.02 -0.01 4 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 5 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 6 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 7 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 8 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 9 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 10 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 11 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 12 1 0.00 -0.02 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 13 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 14 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 15 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 18 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6237 2723.0394 2728.1419 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6837 37.0373 40.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 7 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 0.06 -0.07 -0.08 8 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.05 0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 10 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 11 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 -0.03 -0.07 0.00 12 1 -0.11 0.17 0.20 -0.30 0.32 0.48 0.03 -0.04 -0.05 13 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 -0.50 -0.40 0.33 14 1 -0.07 0.02 0.08 -0.03 0.04 0.05 -0.26 0.40 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1255 2743.3495 2753.0307 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1825 23.7546 127.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 3 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 7 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 12 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 14 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 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 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 18 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0397 2779.5100 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3906 220.5064 122.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.07 -0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 7 1 -0.05 0.06 0.07 0.00 0.00 0.00 -0.03 0.04 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 10 6 0.01 0.00 -0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 11 1 -0.04 -0.11 -0.01 0.23 0.54 0.04 0.12 0.28 0.02 12 1 -0.05 0.07 0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 13 1 -0.02 -0.02 0.01 -0.22 -0.16 0.15 0.43 0.30 -0.30 14 1 0.01 -0.01 -0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 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 1 -0.05 -0.94 0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 18 1 -0.10 -0.10 0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.184731638.214551927.04542 X 0.99024 0.11600 -0.07727 Y -0.11448 0.99314 0.02386 Z 0.07951 -0.01478 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29541 1.10165 0.93653 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37004 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.39 211.05 260.79 319.67 (Kelvin) 363.78 426.66 471.73 481.99 577.62 614.99 655.10 706.42 791.47 858.70 868.62 1037.31 1121.26 1184.98 1209.64 1231.77 1319.10 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.22 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.47 1972.76 2063.17 2145.52 2302.60 2533.92 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115977D-43 -43.935630 -101.165526 Total V=0 0.276666D+17 16.441957 37.859004 Vib (Bot) 0.180457D-57 -57.743626 -132.959612 Vib (Bot) 1 0.387083D+01 0.587804 1.353469 Vib (Bot) 2 0.210424D+01 0.323095 0.743954 Vib (Bot) 3 0.138364D+01 0.141022 0.324716 Vib (Bot) 4 0.110763D+01 0.044394 0.102222 Vib (Bot) 5 0.889470D+00 -0.050869 -0.117129 Vib (Bot) 6 0.770868D+00 -0.113020 -0.260238 Vib (Bot) 7 0.642559D+00 -0.192087 -0.442296 Vib (Bot) 8 0.570626D+00 -0.243649 -0.561022 Vib (Bot) 9 0.556022D+00 -0.254908 -0.586948 Vib (Bot) 10 0.443484D+00 -0.353122 -0.813094 Vib (Bot) 11 0.408445D+00 -0.388866 -0.895398 Vib (Bot) 12 0.375001D+00 -0.425968 -0.980828 Vib (Bot) 13 0.337405D+00 -0.471848 -1.086470 Vib (Bot) 14 0.285254D+00 -0.544768 -1.254374 Vib (Bot) 15 0.251005D+00 -0.600318 -1.382284 Vib (Bot) 16 0.246383D+00 -0.608389 -1.400868 Vib (V=0) 0.430487D+03 2.633960 6.064918 Vib (V=0) 1 0.440299D+01 0.643748 1.482284 Vib (V=0) 2 0.266283D+01 0.425343 0.979389 Vib (V=0) 3 0.197121D+01 0.294732 0.678647 Vib (V=0) 4 0.171525D+01 0.234328 0.539561 Vib (V=0) 5 0.152037D+01 0.181950 0.418954 Vib (V=0) 6 0.141882D+01 0.151929 0.349828 Vib (V=0) 7 0.131418D+01 0.118653 0.273210 Vib (V=0) 8 0.125869D+01 0.099920 0.230073 Vib (V=0) 9 0.124777D+01 0.096135 0.221358 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114562D+01 0.059041 0.135948 Vib (V=0) 12 0.112500D+01 0.051153 0.117783 Vib (V=0) 13 0.110319D+01 0.042652 0.098209 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750727D+06 5.875482 13.528798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004937 -0.000011235 -0.000003315 2 6 -0.000000139 -0.000001232 0.000001415 3 6 0.000007073 0.000003187 -0.000006661 4 6 -0.000005331 0.000001113 0.000011505 5 6 -0.000002309 0.000001330 -0.000005709 6 1 0.000000221 -0.000001291 -0.000000395 7 1 0.000001010 0.000000347 0.000000739 8 6 -0.000002893 0.000003248 -0.000003071 9 6 0.000000670 -0.000001411 -0.000001215 10 6 0.000002869 -0.000001250 0.000004763 11 1 -0.000000150 -0.000000042 0.000000252 12 1 -0.000000155 -0.000000027 -0.000000157 13 1 -0.000000394 -0.000000091 -0.000000346 14 1 -0.000000129 0.000000011 0.000000063 15 16 -0.000016949 0.000007811 0.000001855 16 8 0.000008759 -0.000005250 0.000000258 17 1 0.000000530 0.000000270 0.000000615 18 1 0.000000694 0.000000009 0.000000186 19 8 0.000001686 0.000004503 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016949 RMS 0.000004233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023426 RMS 0.000004184 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15126 0.16088 Eigenvalues --- 0.18493 0.22378 0.25907 0.26451 0.26827 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36633 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53860 0.62496 0.75610 0.76645 Eigenvalues --- 0.81677 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 R2 1 0.76462 -0.23250 -0.18913 0.18351 0.16937 D4 R6 R1 D13 D10 1 0.16462 -0.16224 -0.15557 -0.15017 -0.14114 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043275 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62423 0.00001 0.00000 0.00001 0.00001 3.62425 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A5 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A8 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A9 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A10 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A11 1.63229 -0.00001 0.00000 0.00007 0.00007 1.63235 A12 1.66841 0.00000 0.00000 -0.00001 -0.00001 1.66841 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A20 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09571 0.00002 0.00000 0.00012 0.00012 2.09583 D1 3.04093 0.00000 0.00000 0.00002 0.00002 3.04095 D2 -0.49164 0.00000 0.00000 0.00008 0.00008 -0.49156 D3 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 D4 2.77938 0.00000 0.00000 0.00007 0.00007 2.77944 D5 -0.02242 0.00000 0.00000 0.00009 0.00009 -0.02233 D6 -3.00290 0.00000 0.00000 0.00006 0.00006 -3.00284 D7 2.99121 0.00000 0.00000 0.00010 0.00010 2.99131 D8 0.01073 0.00000 0.00000 0.00007 0.00007 0.01080 D9 0.47666 0.00000 0.00000 -0.00041 -0.00041 0.47625 D10 -2.64920 0.00000 0.00000 -0.00043 -0.00043 -2.64963 D11 -3.04000 0.00000 0.00000 -0.00035 -0.00035 -3.04035 D12 0.11732 0.00000 0.00000 -0.00037 -0.00037 0.11695 D13 0.53175 0.00000 0.00000 0.00006 0.00006 0.53181 D14 -2.77186 0.00000 0.00000 0.00009 0.00009 -2.77177 D15 -2.91658 0.00000 0.00000 0.00001 0.00001 -2.91657 D16 0.06299 0.00000 0.00000 0.00004 0.00004 0.06303 D17 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16880 D18 1.81078 0.00000 0.00000 0.00002 0.00002 1.81080 D19 -0.51156 0.00000 0.00000 -0.00039 -0.00039 -0.51195 D20 2.61807 0.00000 0.00000 -0.00059 -0.00059 2.61748 D21 2.92544 0.00000 0.00000 -0.00034 -0.00034 2.92510 D22 -0.22811 0.00000 0.00000 -0.00054 -0.00054 -0.22865 D23 1.21271 0.00000 0.00000 -0.00037 -0.00037 1.21234 D24 -1.94085 0.00000 0.00000 -0.00057 -0.00057 -1.94142 D25 1.12036 0.00000 0.00000 0.00001 0.00001 1.12037 D26 -0.97756 0.00000 0.00000 0.00005 0.00005 -0.97750 D27 -3.03357 0.00000 0.00000 0.00002 0.00002 -3.03355 D28 0.01240 0.00000 0.00000 0.00054 0.00054 0.01294 D29 3.13793 0.00000 0.00000 0.00056 0.00056 3.13848 D30 -3.11677 0.00001 0.00000 0.00075 0.00075 -3.11602 D31 0.00876 0.00000 0.00000 0.00076 0.00076 0.00952 D32 -3.12232 0.00000 0.00000 0.00015 0.00015 -3.12218 D33 0.02137 0.00000 0.00000 0.00016 0.00016 0.02153 D34 0.00619 0.00000 0.00000 -0.00007 -0.00007 0.00612 D35 -3.13330 0.00000 0.00000 -0.00006 -0.00006 -3.13336 D36 3.13201 0.00000 0.00000 0.00007 0.00007 3.13208 D37 -0.01989 0.00000 0.00000 0.00004 0.00004 -0.01985 D38 0.00744 0.00000 0.00000 0.00006 0.00006 0.00750 D39 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D40 1.84507 0.00000 0.00000 -0.00012 -0.00012 1.84495 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-7.402126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,16) 1.9179 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,8) 1.487 -DE/DX = 0.0 ! ! R12 R(5,10) 1.34 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(9,14) 1.08 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.5009 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.4436 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6299 -DE/DX = 0.0 ! ! A6 A(7,2,8) 116.2532 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.5488 -DE/DX = 0.0 ! ! A8 A(4,3,6) 120.9705 -DE/DX = 0.0 ! ! A9 A(4,3,16) 95.8793 -DE/DX = 0.0 ! ! A10 A(5,3,6) 117.2138 -DE/DX = 0.0 ! ! A11 A(5,3,16) 93.5231 -DE/DX = 0.0 ! ! A12 A(6,3,16) 95.5931 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9559 -DE/DX = 0.0 ! ! A14 A(1,4,17) 120.4216 -DE/DX = 0.0 ! ! A15 A(3,4,17) 120.9611 -DE/DX = 0.0 ! ! A16 A(3,5,8) 115.169 -DE/DX = 0.0 ! ! A17 A(3,5,10) 120.7076 -DE/DX = 0.0 ! ! A18 A(8,5,10) 124.1195 -DE/DX = 0.0 ! ! A19 A(2,8,5) 115.2463 -DE/DX = 0.0 ! ! A20 A(2,8,9) 121.4014 -DE/DX = 0.0 ! ! A21 A(5,8,9) 123.3458 -DE/DX = 0.0 ! ! A22 A(8,9,13) 123.6918 -DE/DX = 0.0 ! ! A23 A(8,9,14) 123.2968 -DE/DX = 0.0 ! ! A24 A(13,9,14) 113.0091 -DE/DX = 0.0 ! ! A25 A(5,10,11) 123.4155 -DE/DX = 0.0 ! ! A26 A(5,10,12) 123.5073 -DE/DX = 0.0 ! ! A27 A(11,10,12) 113.0771 -DE/DX = 0.0 ! ! A28 A(16,15,19) 130.6986 -DE/DX = 0.0 ! ! A29 A(3,16,15) 120.0755 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 174.2323 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -28.1689 -DE/DX = 0.0 ! ! D3 D(18,1,2,7) 1.6477 -DE/DX = 0.0 ! ! D4 D(18,1,2,8) 159.2465 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2845 -DE/DX = 0.0 ! ! D6 D(2,1,4,17) -172.0537 -DE/DX = 0.0 ! ! D7 D(18,1,4,3) 171.3838 -DE/DX = 0.0 ! ! D8 D(18,1,4,17) 0.6146 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) 27.3107 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -151.7882 -DE/DX = 0.0 ! ! D11 D(7,2,8,5) -174.1791 -DE/DX = 0.0 ! ! D12 D(7,2,8,9) 6.7219 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 30.4672 -DE/DX = 0.0 ! ! D14 D(5,3,4,17) -158.8158 -DE/DX = 0.0 ! ! D15 D(6,3,4,1) -167.108 -DE/DX = 0.0 ! ! D16 D(6,3,4,17) 3.609 -DE/DX = 0.0 ! ! D17 D(16,3,4,1) -66.967 -DE/DX = 0.0 ! ! D18 D(16,3,4,17) 103.75 -DE/DX = 0.0 ! ! D19 D(4,3,5,8) -29.3103 -DE/DX = 0.0 ! ! D20 D(4,3,5,10) 150.0043 -DE/DX = 0.0 ! ! D21 D(6,3,5,8) 167.6156 -DE/DX = 0.0 ! ! D22 D(6,3,5,10) -13.0698 -DE/DX = 0.0 ! ! D23 D(16,3,5,8) 69.4832 -DE/DX = 0.0 ! ! D24 D(16,3,5,10) -111.2023 -DE/DX = 0.0 ! ! D25 D(4,3,16,15) 64.1922 -DE/DX = 0.0 ! ! D26 D(5,3,16,15) -56.0099 -DE/DX = 0.0 ! ! D27 D(6,3,16,15) -173.8107 -DE/DX = 0.0 ! ! D28 D(3,5,8,2) 0.7106 -DE/DX = 0.0 ! ! D29 D(3,5,8,9) 179.7899 -DE/DX = 0.0 ! ! D30 D(10,5,8,2) -178.5775 -DE/DX = 0.0 ! ! D31 D(10,5,8,9) 0.5018 -DE/DX = 0.0 ! ! D32 D(3,5,10,11) -178.8959 -DE/DX = 0.0 ! ! D33 D(3,5,10,12) 1.2244 -DE/DX = 0.0 ! ! D34 D(8,5,10,11) 0.3547 -DE/DX = 0.0 ! ! D35 D(8,5,10,12) -179.525 -DE/DX = 0.0 ! ! D36 D(2,8,9,13) 179.4508 -DE/DX = 0.0 ! ! D37 D(2,8,9,14) -1.1395 -DE/DX = 0.0 ! ! D38 D(5,8,9,13) 0.4264 -DE/DX = 0.0 ! ! D39 D(5,8,9,14) 179.8361 -DE/DX = 0.0 ! ! D40 D(19,15,16,3) 105.7145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||in t exo TS||0,1|C,-0.1286124584,-1.3115409159,1.5734831858|C,-0.26534316 21,0.0641527664,1.4584532071|C,0.9814340988,-1.3329352255,-0.556527177 3|C,0.5209921351,-2.0368869996,0.5536588545|C,1.4140355231,0.081889648 9,-0.4004773389|H,1.2996038647,-1.8554571409,-1.4607282058|H,-0.845982 1946,0.6249018853,2.1915875078|C,0.7312421355,0.8360082949,0.684042405 8|C,0.9973737095,2.1191760127,0.9703061114|C,2.3646597253,0.5979726637 ,-1.1913845834|H,2.7243375218,1.6143132475,-1.1050176459|H,2.849296585 7,0.0428772456,-1.9817914699|H,1.7224859197,2.7141041494,0.4356920064| H,0.4991216061,2.6669170288,1.7565628187|S,-1.6278307099,0.0260916044, -0.4263298601|O,-0.7535127925,-0.8533660031,-1.2184704016|H,0.52251395 55,-3.1212477953,0.5666631788|H,-0.621936149,-1.8510156957,2.382569397 6|O,-1.9757843144,1.3976652283,-0.6054049911||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0095354|RMSD=1.002e-009|RMSF=4.233e-006|ZeroPoint=0.13 1265|Thermal=0.141519|Dipole=0.2715546,-0.4141756,0.5781229|DipoleDeri v=0.1914436,-0.3386212,-0.1612199,-0.53319,0.5746266,0.2999642,-0.2088 911,0.2614642,0.1818421,-0.65708,0.2036528,-0.0419716,0.36034,-0.71220 07,-0.1451607,-0.3685077,0.4119828,-0.4448865,0.4299792,-0.01899,0.337 8525,0.4622292,0.0689153,-0.4602419,-0.0996227,0.0527279,0.4537896,-0. 7950663,0.2559682,0.2551817,0.0107392,-0.6054295,0.1371307,0.3496603,- 0.2911444,-0.847227,-0.0772642,-0.0498883,0.0070877,-0.0573875,0.08532 46,0.0619221,0.1439984,0.112624,-0.0720982,0.0866445,-0.0290858,-0.016 9005,-0.0572933,0.123946,0.0832791,-0.0743889,0.1211442,0.2172576,0.18 27946,-0.0641408,-0.0920044,-0.0395425,0.1164641,0.0983178,-0.0052768, 0.036259,0.2410852,0.3276898,0.1232927,0.0133085,0.0827295,0.0478898,- 0.0178244,-0.0926572,-0.3372973,-0.0019217,-0.4205633,-0.1193967,-0.06 09781,-0.039721,-0.500024,-0.0698684,-0.000567,-0.0155276,-0.4051375,- 0.4369131,0.0216864,0.0759121,-0.0644374,-0.3431827,0.0420974,-0.01183 07,-0.0315852,-0.3724087,0.2032907,0.0279734,-0.0072846,0.1375556,0.17 25835,-0.1329325,0.054495,-0.0251786,0.1122196,0.2220205,-0.0301038,-0 .0646932,-0.0886642,0.1420064,0.0805478,-0.1018042,0.0227714,0.2718292 ,0.1622106,0.1403974,0.0872195,0.0296169,0.2130496,0.0013365,0.0118565 ,-0.0857301,0.0999458,0.1599574,-0.0834707,-0.0471844,-0.0242745,0.225 7102,0.0731784,-0.00252,0.132328,0.255198,0.9279831,-0.3040996,-0.0310 083,-0.7461814,1.375908,-0.3850078,0.5257681,-0.0799131,1.2877472,-0.2 835307,0.1182753,-0.2105264,-0.2596071,-0.5525172,0.1006056,-0.0650495 ,-0.3476851,-0.7194551,0.1778739,-0.0336903,0.0178622,-0.0317047,0.370 0835,-0.0603025,0.0446747,-0.0038731,0.1034465,0.1372264,0.0431819,-0. 0646238,0.0273572,0.1300786,-0.081541,-0.0084429,-0.1318781,0.2010128, -0.5386998,0.1370401,0.0040185,0.8314412,-0.9332614,0.3745034,-0.09089 94,0.1984835,-0.5621942|Polar=95.0280521,-13.0666111,128.5028799,-19.5 596305,5.5097054,92.6132174|HyperPolar=-372.6295046,134.3083707,95.872 907,-238.5174646,-264.3195233,16.7131445,104.8030786,-137.2428212,129. 8132164,-178.0025434|PG=C01 [X(C8H8O2S1)]|NImag=1||0.27713919,-0.05097 793,0.67594603,-0.19658324,-0.01250683,0.48099820,-0.04983908,0.006961 13,-0.00817602,0.30189082,0.01269594,-0.38763442,0.06665858,0.00817463 ,0.71314686,0.02454637,-0.02910277,-0.08313954,-0.21384095,0.01740601, 0.30410920,0.00349432,-0.02691486,0.01184219,-0.02175681,0.01679145,-0 .01706645,0.21037284,-0.01559697,0.05879215,0.02243554,0.01581786,-0.0 3249431,0.02048061,0.13102459,0.52618340,0.05036446,-0.05734645,-0.077 47808,-0.01944720,0.03133138,-0.03698464,-0.23332339,-0.01407004,0.536 45290,-0.11744164,0.02393731,0.08933341,-0.01343751,0.05045159,-0.0183 1032,-0.11661884,-0.03041105,0.06280883,0.24994336,0.08041135,-0.14632 891,-0.13196145,0.02511868,-0.04661386,-0.02267614,-0.07482406,-0.1611 2934,0.15534172,-0.02419647,0.61137511,0.07971248,-0.03212233,-0.19147 452,0.03404029,-0.07692740,0.04465813,0.14571783,0.08830264,-0.2330652 0,-0.19860698,-0.03511511,0.54833605,-0.00503536,0.00159235,0.00238888 ,-0.01380397,0.00089412,0.02897081,-0.05902721,-0.04772070,-0.00194422 ,0.00054276,-0.01676247,0.00116181,0.53424512,-0.00082191,-0.00337173, 0.00157194,-0.00104862,0.00916063,0.00365785,-0.03487813,-0.22554263,- 0.02430553,-0.01845212,-0.03180679,0.01985744,0.17888467,0.56697794,-0 .00021223,0.00699373,0.00024233,0.02522192,-0.00626724,-0.01912589,-0. 00887660,-0.03150595,-0.05691457,0.01202652,0.02416785,-0.00695328,-0. 33081762,-0.00789260,0.51319421,0.00428524,0.00056989,0.00311202,0.000 67391,0.00013642,0.00058611,-0.04996889,0.02539238,0.04448125,0.000297 64,0.00070050,0.01499297,0.00702110,-0.00447666,-0.00327887,0.05282447 ,-0.00096621,-0.00234509,0.00013479,-0.00059046,0.00097410,-0.00074026 ,0.02593311,-0.07502264,-0.07449702,-0.00510381,0.00700241,0.01092704, 0.00254344,-0.02555562,-0.02342263,-0.02598099,0.10132355,0.00334228,- 0.00014645,-0.00197043,-0.00061933,0.00152516,-0.00055947,0.04321118,- 0.07208396,-0.16162013,0.01414341,-0.00463024,-0.03043710,0.00118240,- 0.01192792,-0.00377792,-0.06120912,0.08697100,0.19698882,-0.00230677,0 .01364380,0.00625215,-0.08571547,0.04868167,0.06666943,0.00205351,-0.0 0163128,0.00184357,0.00513054,0.00078510,-0.00139725,-0.00068078,-0.00 211865,0.00078824,-0.00048342,0.00024282,0.00004317,0.10222798,0.01815 302,-0.03167207,-0.01956523,0.05044390,-0.08239817,-0.06298106,-0.0002 0108,0.00031667,-0.00022858,-0.00010783,-0.00280784,0.00122416,-0.0012 4540,-0.00073395,0.00100152,-0.00003886,-0.00005149,-0.00008243,-0.059 52904,0.11163015,0.00231750,-0.00678801,0.00272805,0.06794352,-0.06562 325,-0.11778512,0.00122759,-0.00034378,0.00073629,0.00341876,0.0010706 9,0.00111599,0.00146298,0.00015345,-0.00041082,-0.00048447,0.00005516, -0.00023621,-0.09145204,0.07506783,0.13906493,0.00115200,-0.01662861,0 .00201696,-0.14253246,-0.06571037,0.08153667,0.00974176,0.00299638,0.0 0124330,-0.00235394,-0.00061751,0.00100236,-0.09758500,0.04929405,0.05 580577,-0.00037733,-0.00130551,-0.00027583,-0.01652327,-0.00574428,0.0 1975267,0.36457454,-0.01868031,-0.04699037,0.01635322,-0.05847369,-0.0 9395069,0.05364193,0.00888355,-0.02678784,-0.02789102,-0.00509757,-0.0 0364279,0.00628589,0.03710028,-0.10465851,-0.05262786,-0.00117592,-0.0 0245359,-0.00019199,0.00226218,0.00704979,-0.00145524,0.14864973,0.846 59313,-0.00159701,0.03282683,0.00548703,0.07155745,0.03857916,-0.10697 972,0.00423321,-0.02635112,0.00290766,0.00545936,-0.00026703,-0.014026 70,0.05224268,-0.06854166,-0.15479059,0.00108915,0.00033830,0.00107500 ,0.02210008,0.00717536,-0.01515207,-0.16730749,0.13979002,0.39768703,- 0.00283582,0.00234752,0.00318500,-0.00911079,-0.03299087,0.00489711,-0 .00076007,-0.00134975,0.00318095,0.00201889,0.00008248,-0.00292911,0.0 0651780,0.01120821,0.00271185,0.00013901,0.00048968,0.00017383,-0.0012 2040,-0.00073169,0.00030775,-0.08231625,-0.09779570,-0.01794906,0.2949 6985,-0.00245426,0.00584909,0.00322766,-0.03122567,-0.04522798,0.01141 779,0.00007328,-0.00293721,0.00037858,0.00242164,-0.00055800,-0.003738 93,0.01312682,-0.03231703,-0.03215144,-0.00017798,-0.00017528,0.000181 57,-0.00063992,-0.00073999,0.00015069,-0.09589550,-0.52283642,-0.10557 413,0.13972022,0.77569206,0.00272233,-0.00103821,-0.00165260,0.0056006 0,0.01550716,0.00525765,0.00101815,0.00055779,-0.00331859,-0.00130889, -0.00038642,0.00274925,0.00395130,-0.02881690,-0.01217436,-0.00035498, -0.00051855,-0.00015243,0.00059844,0.00038713,-0.00070637,-0.01773144, -0.10556345,-0.08446075,-0.11989715,0.13915315,0.32184247,-0.00014068, 0.00115914,0.00036870,-0.00085348,-0.00021617,0.00151495,-0.01709878,- 0.02874934,0.00968531,0.00199418,-0.00127604,-0.00171474,-0.31839210,- 0.14082934,0.21680019,-0.00054030,-0.00036173,-0.00021652,-0.00011351, -0.00017917,-0.00004115,-0.01985628,0.00865597,0.03019041,-0.00117850, -0.00252956,0.00157107,0.48969824,0.00090065,-0.00120433,-0.00093651,0 .00015819,0.00021424,-0.00243640,-0.03120389,-0.03189097,0.01566189,-0 .00104287,-0.00311747,0.00040938,-0.14062942,-0.13885019,0.11239662,-0 .00077186,-0.00151570,-0.00019235,0.00052594,0.00013659,-0.00017315,0. 00492793,0.01184985,-0.00175494,0.00211117,-0.00307702,-0.00390558,0.1 7589639,0.45950680,0.00089563,-0.00264579,-0.00143099,0.00218063,0.000 58953,-0.00211645,0.01023066,0.01708142,0.00169922,-0.00212981,-0.0006 4086,0.00384190,0.21610279,0.11121514,-0.23910365,-0.00007159,-0.00038 979,-0.00002160,0.00031759,0.00025789,-0.00018581,0.02903592,-0.006408 54,-0.02873487,0.00356382,0.00109070,-0.00236349,-0.30778527,-0.034279 69,0.44660933,0.00032099,-0.00043516,-0.00011167,0.00006570,0.00030417 ,-0.00038045,0.00238203,-0.00258544,0.00471767,-0.00062005,-0.00059072 ,0.00025038,-0.01127773,-0.02717437,0.00614629,-0.00005934,0.00016881, 0.00002140,-0.00003087,0.00003599,-0.00000306,-0.00259761,0.00024107,- 0.00074895,-0.00075281,-0.00000552,0.00069443,-0.05857633,-0.05625200, -0.00866771,0.06260925,-0.00054870,0.00103631,0.00063872,0.00045997,-0 .00081732,0.00045977,-0.00244521,-0.00107077,-0.00035331,0.00101716,0. 00044356,-0.00131883,-0.01763705,-0.01867300,0.00697546,0.00007039,-0. 00002936,-0.00007638,-0.00007450,0.00006383,0.00003204,0.00016765,-0.0 0009373,0.00085106,-0.00001668,-0.00029677,-0.00026143,-0.05749294,-0. 20338197,-0.01294497,0.08026346,0.23869517,-0.00000200,0.00005488,0.00 024122,-0.00017553,-0.00010782,0.00009508,0.00464125,-0.00153739,0.002 43866,-0.00027614,0.00000916,-0.00012505,0.01185257,0.01821814,0.00200 350,-0.00006329,0.00002383,-0.00003012,-0.00007738,-0.00000557,-0.0000 0252,-0.00088119,0.00117543,-0.00207698,0.00063333,-0.00011534,-0.0009 2373,-0.00962852,-0.01443465,-0.03858085,-0.00681213,0.01485670,0.0360 0352,-0.00034506,0.00072864,0.00037258,-0.00033101,-0.00022132,0.00032 906,-0.00239123,-0.00078387,-0.00022079,0.00061313,0.00049272,-0.00103 686,-0.01581281,0.00705206,0.02762363,-0.00007589,-0.00066288,0.000038 32,-0.00000302,-0.00001745,0.00016349,0.00297448,-0.00281536,0.0044683 4,-0.00012791,-0.00008635,-0.00032618,-0.07498148,0.04474883,0.0579491 8,0.00736735,-0.00285924,0.00018803,0.08358040,0.00000736,-0.00003023, -0.00008448,-0.00012415,0.00002535,0.00024526,0.00003388,0.00068923,0. 00167660,-0.00011063,-0.00041719,0.00010729,-0.00389539,0.00716746,0.0 0474983,-0.00048454,-0.00036590,0.00025534,-0.00004869,-0.00002692,-0. 00002444,-0.00218690,0.00027175,-0.00132447,0.00021598,0.00005982,0.00 002285,0.04694455,-0.08680763,-0.07282415,0.00551912,-0.01675768,-0.01 793579,-0.04590740,0.09651212,0.00005965,-0.00021828,-0.00025042,-0.00 045689,0.00001105,-0.00050116,-0.00051671,0.00197285,-0.00190896,-0.00 025129,-0.00036440,0.00020842,0.02236531,-0.00653170,-0.02055123,0.000 22555,0.00023895,0.00034765,0.00019832,0.00000047,0.00005815,0.0052683 1,-0.00083732,0.00251897,-0.00019696,0.00032222,0.00008071,0.05882068, -0.07061737,-0.13884186,0.00413277,-0.00898027,0.00013149,-0.08928882, 0.08525476,0.15896975,0.00057343,-0.00195719,-0.00050607,0.00385154,-0 .00064616,0.00207916,-0.00015912,0.00088290,-0.00073896,-0.00077123,0. 00005461,0.00153264,-0.00149859,0.00012688,-0.00197778,-0.00005014,-0. 00003340,-0.00012235,0.00007345,0.00003903,0.00000629,-0.00472271,-0.0 1549433,0.00566670,-0.12407576,-0.06954640,0.06059540,-0.00029816,0.00 020788,0.00027556,0.00038224,0.00002650,-0.00010696,0.00024443,-0.0002 7929,-0.00003929,0.13257547,-0.00032613,0.00039951,0.00023082,-0.00177 500,-0.00202857,-0.00177685,-0.00020720,-0.00018398,0.00035847,0.00022 151,0.00011998,-0.00036985,0.00053819,-0.00166069,0.00015969,0.0000613 4,0.00004554,-0.00002696,0.00004729,0.00004442,-0.00002252,-0.02603268 ,-0.03124759,0.01167663,-0.06815331,-0.09111216,0.05281276,0.00007641, -0.00113930,-0.00059750,0.00044892,0.00052987,-0.00035563,0.00003192,- 0.00002701,-0.00018600,0.09225473,0.11989870,-0.00033500,-0.00056722,0 .00046178,0.00314091,-0.00190073,0.00283288,0.00007683,-0.00021983,0.0 0010965,0.00007790,0.00009595,-0.00005867,-0.00188303,0.00053529,-0.00 119466,-0.00007027,0.00002659,0.00000822,0.00001992,-0.00003057,-0.000 11520,-0.00007804,0.00087614,0.00608812,0.06151706,0.05448610,-0.08461 761,0.00029855,-0.00082211,-0.00061953,0.00003216,0.00017865,0.0002417 4,0.00012591,0.00012330,0.00024748,-0.08168902,-0.05739126,0.08553151, -0.00023937,0.00065408,0.00026559,-0.00220121,-0.00027148,-0.00126031, 0.00004386,-0.00022809,-0.00001897,0.00006350,-0.00003733,-0.00057280, 0.00382036,-0.00180370,0.00417462,0.00015933,-0.00007041,0.00008814,-0 .00004166,-0.00061131,0.00015642,0.00734032,0.00060583,-0.00088271,-0. 07947919,0.04711098,0.06297635,-0.00002995,0.00010664,-0.00025607,0.00 014455,-0.00027655,0.00008165,-0.00035556,0.00023565,-0.00017980,-0.00 670675,0.00304968,0.01827208,0.07742710,0.00054621,-0.00075956,-0.0005 0684,0.00066239,-0.00083152,0.00007401,0.00009729,0.00014390,-0.000720 24,-0.00037673,0.00006437,0.00084628,-0.00225975,-0.00185605,-0.002063 08,-0.00011241,-0.00010585,-0.00010808,-0.00066228,-0.00056241,0.00028 162,0.01021895,-0.02969530,-0.02727368,0.04531020,-0.08195636,-0.06759 386,-0.00017789,0.00010119,0.00034878,0.00001857,0.00013246,-0.0001013 9,0.00018351,-0.00012038,0.00003657,-0.00522268,0.00644433,0.00470962, -0.04833010,0.10925783,0.00027601,0.00027716,-0.00023628,-0.00174906,0 .00037221,-0.00167542,-0.00022868,-0.00005485,-0.00023592,0.00000824,0 .00011240,-0.00009517,0.00371551,-0.00240489,0.00329768,0.00015604,-0. 00006159,0.00001178,0.00009588,0.00029778,0.00044177,0.00478504,-0.016 61342,-0.00552045,0.06200520,-0.06972756,-0.13950287,-0.00042066,-0.00 002728,0.00000306,0.00021905,0.00023556,0.00022507,-0.00017903,-0.0000 4243,-0.00041901,0.01450160,-0.00434627,-0.00929435,-0.08299248,0.0920 9676,0.15297521,-0.00456802,0.00540712,-0.01073582,-0.01160846,0.00262 071,-0.00638826,-0.02118387,0.01602554,-0.00274147,-0.00363861,-0.0020 1911,0.00646958,-0.00281005,0.00168701,0.00153701,-0.00259336,0.000383 35,-0.00141451,0.00233534,-0.00101757,-0.00142765,-0.01364507,-0.00703 732,-0.00218450,-0.00094702,0.00036511,-0.00001998,0.00041526,-0.00061 541,-0.00029585,-0.00039283,-0.00014211,-0.00008511,-0.00027064,0.0002 9664,0.00008217,-0.00038700,-0.00043576,0.00035846,0.00043737,-0.00045 077,-0.00067811,0.23571012,-0.00073246,0.00940090,0.01156884,0.0053361 2,-0.01623385,0.00573210,0.03076570,-0.01069096,0.01580815,0.00735812, 0.00069617,-0.01693962,-0.00360148,-0.00076393,0.00041912,0.00042353,- 0.00022881,-0.00016668,-0.00350448,0.00193168,-0.00219882,-0.00232934, 0.00106949,-0.00558357,0.00001230,-0.00277088,0.00156809,0.00049476,-0 .00098671,-0.00031418,-0.00001156,0.00031532,0.00009726,-0.00003352,0. 00014574,-0.00031341,0.00033227,0.00031512,-0.00075031,-0.00145530,0.0 0069636,-0.00004411,-0.25927443,0.60995335,-0.02594042,0.05671293,0.01 281760,0.02956278,-0.03260082,0.02754136,0.03478607,-0.03014098,0.0385 4323,0.02203894,0.00045553,-0.04765507,-0.00467477,-0.00145195,-0.0021 1183,0.00002808,0.00081673,0.00172767,-0.00470758,-0.00205453,-0.00993 657,-0.01609964,-0.00674247,-0.00286080,0.00038929,0.00150519,-0.00039 653,0.00034552,0.00060327,-0.00124321,0.00035980,-0.00078867,0.0004644 8,-0.00008283,0.00023322,0.00063709,0.00038988,-0.00047633,0.00085126, -0.00028650,-0.00035197,-0.00025838,-0.07075281,0.06228985,0.11061910, -0.02383326,0.06055901,0.02986291,0.03562544,-0.03687342,0.04025768,0. 05172479,-0.04846029,0.06665433,0.03300426,0.01524792,-0.08869449,-0.0 2940264,-0.01453980,-0.00910914,-0.00988997,0.00532909,0.00153034,-0.0 0319002,0.00022095,-0.00216905,-0.00445896,-0.00142265,-0.00758481,-0. 00021442,-0.00027864,0.00109107,0.00052096,0.00024969,-0.00151698,0.00 108977,-0.00054722,0.00100300,-0.00035270,-0.00002876,-0.00039121,0.00 082702,-0.00008588,0.00020954,-0.00059923,0.00045473,0.00000688,-0.135 37949,0.11822692,0.05244542,0.09424349,0.01295686,-0.03380178,-0.01547 896,-0.01713929,0.02133676,-0.02757932,-0.03892172,0.01603547,-0.04002 952,-0.01212241,-0.00602105,0.05014581,-0.00106166,0.00317529,-0.00048 198,0.00639689,-0.00274348,-0.00018300,0.00097589,-0.00004008,0.000797 90,0.00139476,-0.00081127,0.00204424,0.00041611,0.00052067,-0.00115610 ,-0.00166467,-0.00076802,0.00060134,0.00013238,0.00052704,0.00013244,0 .00040576,-0.00038537,-0.00026653,-0.00042975,0.00016867,0.00004203,0. 00027379,-0.00020138,0.00015075,0.12003712,-0.14676083,-0.07678983,-0. 09176778,0.16095663,-0.00065691,-0.00128577,-0.00624746,-0.00057437,-0 .00157451,-0.01172893,-0.00855287,0.00112765,-0.00999496,-0.00815842,0 .00900529,-0.01064988,-0.00809943,-0.00331218,-0.00056822,0.00176782,- 0.00094680,-0.00021841,-0.00069875,0.00025479,-0.00015508,0.00022022,- 0.00078856,-0.00190108,-0.00065421,-0.00027511,0.00026846,0.00010212,- 0.00003410,0.00061474,0.00012921,0.00027735,0.00008590,-0.00012253,-0. 00036301,-0.00059307,0.00007817,0.00008797,-0.00015712,0.00005920,0.00 017008,0.00009153,0.10754393,-0.13022042,-0.11026363,-0.08633633,0.121 52887,0.15298758,0.00047115,0.01684360,0.00687896,0.00263556,-0.000727 17,0.00395966,0.00498339,-0.01383134,0.00860221,-0.03392686,0.00001318 ,-0.00663593,0.00368970,-0.00184774,0.00211758,-0.00120971,0.00007746, -0.00030476,-0.00014713,0.00024947,-0.00007625,-0.00006312,0.00040049, -0.00042231,-0.00013010,-0.00014382,-0.00006538,-0.00025694,0.00020993 ,0.00008594,-0.00024587,0.00013722,-0.00027352,0.00015796,-0.00012927, 0.00011625,0.00006013,0.00000312,0.00001223,0.00000612,0.00001583,0.00 002053,0.00005070,-0.00023706,-0.00147285,-0.00325066,0.00111276,0.000 10757,0.02805501,0.00859375,-0.02789798,-0.01265824,0.00023212,0.00072 341,-0.00147470,-0.00530005,-0.02683676,0.01500273,-0.00029515,-0.2215 2163,0.00208080,-0.00003589,-0.00070071,0.00078975,-0.00020662,0.00057 041,0.00053487,0.00011129,-0.00022877,-0.00000871,-0.00012393,0.000002 79,0.00013356,0.00008254,0.00022171,0.00010110,0.00014554,0.00004960,- 0.00004402,-0.00013497,-0.00012013,-0.00007227,-0.00009011,0.00007810, 0.00014361,-0.00005980,-0.00004635,-0.00001323,0.00001876,-0.00004855, -0.00006400,0.00055603,-0.00090861,0.00072851,-0.00084233,-0.00021175, -0.00029228,-0.00245924,0.27510737,0.00428065,-0.02327721,-0.00245969, 0.00312220,-0.00179197,-0.00019973,0.00599374,0.02552564,-0.00260332,- 0.00128521,0.00258852,-0.03819409,0.00263269,0.00022307,-0.00124577,-0 .00040103,0.00086077,-0.00046024,0.00011639,-0.00031736,0.00021065,0.0 0005245,0.00026831,-0.00030638,-0.00008712,-0.00006042,0.00000600,0.00 015489,0.00061464,0.00010613,0.00000074,0.00002850,-0.00012411,-0.0000 0679,0.00000949,0.00009333,0.00002258,-0.00001230,0.00000459,0.0000148 1,0.00000812,-0.00000512,-0.00002472,-0.00005446,-0.00077267,-0.001850 73,0.00056176,-0.00030931,-0.01249541,-0.00427449,0.04659206,-0.080559 93,-0.03731961,0.05961762,0.00691412,-0.00642395,0.00408783,0.00355251 ,-0.00042707,0.00507093,-0.00481715,-0.00356529,0.01773038,-0.00017882 ,0.00026086,-0.00043618,-0.00047332,-0.00010658,0.00017247,-0.00076217 ,0.00020502,-0.00135273,0.00288971,0.00101698,0.00341248,0.00029967,0. 00012864,-0.00034961,-0.00002916,0.00005647,0.00001017,0.00000129,-0.0 0007969,0.00000795,-0.00001856,0.00003143,0.00006769,-0.00024959,0.000 17605,-0.00023483,0.00012705,-0.00010004,0.00008466,-0.00029032,-0.000 58583,-0.00170210,-0.00193841,0.00072605,-0.00014163,-0.00086221,0.000 16293,-0.00028075,0.07637903,-0.04109472,-0.07861749,0.06799942,-0.012 58480,-0.03042478,0.02348228,0.00080453,-0.00147146,-0.00075404,0.0063 5193,0.00657327,-0.00892913,0.00007150,0.00007399,-0.00018384,-0.00010 142,0.00026539,-0.00021316,-0.00016579,-0.00068542,0.00006972,0.001217 79,-0.00232964,0.00083456,-0.00031444,-0.00023631,0.00015542,0.0000021 7,0.00004011,0.00003110,-0.00000745,-0.00002704,-0.00000214,-0.0000227 2,0.00000293,0.00002345,-0.00017490,-0.00001492,-0.00014669,0.00004901 ,-0.00002096,0.00005260,-0.00019685,-0.00068733,0.00053819,-0.00003796 ,0.00005895,-0.00039119,0.00037737,0.00050219,-0.00074195,0.04573115,0 .10659940,0.05691866,0.07024792,-0.13646692,0.00574482,0.00993994,-0.0 0075082,0.00345355,-0.00172106,0.00063173,0.02133634,0.00280566,-0.028 09193,-0.00018303,-0.00001958,-0.00002096,-0.00032443,0.00021524,-0.00 036388,-0.00121188,-0.00000825,-0.00006089,0.00200670,0.00040217,0.001 71630,-0.00012228,-0.00014950,-0.00016829,-0.00012743,0.00009310,0.000 08820,0.00004700,-0.00001747,-0.00001814,0.00003296,-0.00002299,0.0000 0165,-0.00001397,0.00016353,-0.00021489,0.00002200,0.00005542,0.000229 94,-0.00009217,0.00048982,-0.00222728,-0.00143738,0.00048085,0.0007371 9,-0.00024373,-0.00040582,-0.00036897,-0.08585056,-0.08181528,0.165200 97,-0.00029316,-0.00016611,0.00061745,-0.00046528,0.00332777,-0.002185 36,0.00061728,-0.00036758,-0.00021433,0.00002077,0.00098194,-0.0010267 5,-0.00033192,-0.00052223,-0.00024586,0.00032115,0.00001426,0.00021560 ,-0.00060221,0.00007636,0.00024908,-0.00164174,0.00017753,-0.00174275, -0.00079645,0.00003719,-0.00076628,-0.00028357,0.00041559,0.00007536,0 .00019013,-0.00002234,-0.00002616,0.00012858,-0.00008975,-0.00001530,0 .00033104,0.00010656,0.00014834,0.00008385,0.00018493,0.00037348,-0.04 123441,0.10881574,-0.01463014,-0.00452921,0.01828202,0.00398843,-0.000 01708,-0.00035470,0.00004050,0.00001626,0.00009544,0.00004523,0.048486 37,-0.00206528,0.00922946,0.00287889,0.00959724,-0.00692553,0.01217062 ,0.00048807,-0.00610166,0.00463567,0.00555721,-0.00230977,-0.00472537, 0.00009861,-0.00006491,-0.00105781,-0.00022416,0.00041151,0.00056187,0 .00109842,-0.00122606,-0.00104105,-0.00229294,-0.00133942,0.00242131,- 0.00064422,0.00189828,-0.00102522,0.00010170,0.00084080,-0.00012586,0. 00006489,-0.00047576,0.00010036,-0.00014328,-0.00001390,0.00031123,-0. 00008074,-0.00050553,0.00076802,0.00097972,-0.00068194,-0.00020882,0.1 2381053,-0.44449339,0.02751438,-0.00540256,-0.01103497,0.00703143,-0.0 0006489,0.00126562,-0.00015866,0.00011263,0.00039929,-0.00073380,-0.13 099333,0.46112920,-0.00010976,-0.00006677,-0.00016834,-0.00307542,0.00 487314,-0.00294702,0.00213347,0.00054504,0.00060557,-0.00032503,0.0003 8830,-0.00008452,-0.00042784,-0.00022773,0.00020597,-0.00018050,-0.000 03179,-0.00031101,0.00050192,-0.00039348,0.00039118,-0.00035225,0.0003 2708,-0.00067085,-0.00072952,-0.00012144,0.00023338,0.00008140,-0.0001 6475,0.00027962,-0.00002713,0.00020772,-0.00004926,-0.00002733,-0.0000 5628,-0.00022891,0.00004645,0.00007181,-0.00010528,0.00033899,0.000091 69,-0.00003281,-0.01914967,0.05861414,-0.01547884,0.00602686,-0.014519 77,-0.00199668,0.00008914,-0.00020746,0.00003713,0.00008587,-0.0000093 1,0.00014692,0.01510041,-0.04932004,0.02017458||-0.00000494,0.00001124 ,0.00000331,0.00000014,0.00000123,-0.00000142,-0.00000707,-0.00000319, 0.00000666,0.00000533,-0.00000111,-0.00001150,0.00000231,-0.00000133,0 .00000571,-0.00000022,0.00000129,0.00000039,-0.00000101,-0.00000035,-0 .00000074,0.00000289,-0.00000325,0.00000307,-0.00000067,0.00000141,0.0 0000122,-0.00000287,0.00000125,-0.00000476,0.00000015,0.00000004,-0.00 000025,0.00000016,0.00000003,0.00000016,0.00000039,0.00000009,0.000000 35,0.00000013,-0.00000001,-0.00000006,0.00001695,-0.00000781,-0.000001 86,-0.00000876,0.00000525,-0.00000026,-0.00000053,-0.00000027,-0.00000 061,-0.00000069,0.,-0.00000019,-0.00000169,-0.00000450,0.00000078|||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:57:20 2018.