Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16252. 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 07-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2- directTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.89783 0.88235 0. C -0.06333 0.63702 -1.02594 C -0.80003 1.81479 -1.52245 C -0.34453 3.18312 -1.16682 C 0.77523 3.34958 -0.21538 C 1.26754 2.11649 0.37987 H -2.32484 0.47121 -2.15758 H 1.00374 -0.01708 0.58826 H -0.33793 -0.38681 -1.34855 C -2.03251 1.48126 -1.90495 C -1.07323 4.29285 -1.31528 H 1.09664 4.34374 0.1433 H 1.72852 2.36697 1.32824 H -0.72503 5.27867 -1.04536 H -2.07823 4.29646 -1.71277 H -2.84348 2.19112 -1.99574 S 2.09504 2.6746 -2.10284 O 1.33914 1.1749 -2.34646 O 3.46 2.51353 -1.62113 Add virtual bond connecting atoms O18 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4753 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4788 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4551 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.1387 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.3291 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.747 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.1701 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.35 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 87.4862 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 121.0597 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 85.023 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 103.2998 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.1148 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 111.0123 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6466 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.3369 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8467 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 113.0197 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.0882 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 122.0405 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 122.1001 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 124.7387 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 125.2327 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 107.8197 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4156 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5856 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9988 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6927 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4289 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.8771 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 111.5438 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 117.0804 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -9.1212 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.2509 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 74.0829 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 152.915 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -19.7128 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -123.8808 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.7066 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 159.3199 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -160.5617 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4648 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 12.3727 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.4499 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.897 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 24.2804 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -72.3573 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 126.8201 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -53.0121 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 63.5365 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -175.695 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -5.49 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -165.1889 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 152.3399 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -7.359 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -20.5706 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 159.4741 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.8968 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.0584 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -4.8142 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.9474 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 157.1643 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -12.9689 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.6622 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 0.1108 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 18.8477 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -160.7038 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 8.8196 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -154.9826 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 178.9463 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 15.1441 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) 106.9838 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 0.897833 0.882353 0.000000 2 6 0 -0.063327 0.637015 -1.025935 3 6 0 -0.800026 1.814789 -1.522452 4 6 0 -0.344529 3.183124 -1.166823 5 6 0 0.775234 3.349581 -0.215378 6 6 0 1.267543 2.116493 0.379871 7 1 0 -2.324838 0.471210 -2.157584 8 1 0 1.003741 -0.017077 0.588263 9 1 0 -0.337926 -0.386808 -1.348552 10 6 0 -2.032514 1.481262 -1.904950 11 6 0 -1.073229 4.292852 -1.315284 12 1 0 1.096639 4.343736 0.143297 13 1 0 1.728518 2.366969 1.328235 14 1 0 -0.725027 5.278675 -1.045358 15 1 0 -2.078234 4.296463 -1.712770 16 1 0 -2.843478 2.191120 -1.995738 17 16 0 2.095044 2.674601 -2.102838 18 8 0 1.339136 1.174901 -2.346457 19 8 0 3.459998 2.513529 -1.621133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427082 0.000000 3 C 2.463741 1.475265 0.000000 4 C 2.863300 2.565462 1.485359 0.000000 5 C 2.479644 2.952660 2.558412 1.478792 0.000000 6 C 1.343164 2.436465 2.825721 2.475629 1.455059 7 H 3.899976 2.534276 2.129237 3.501101 4.654850 8 H 1.079928 2.042573 3.326323 3.890944 3.468781 9 H 2.226311 1.108016 2.256282 3.574560 4.060026 10 C 3.546049 2.315841 1.332881 2.508079 3.772098 11 C 4.152898 3.803783 2.501670 1.335867 2.348695 12 H 3.470048 4.056157 3.573182 2.267245 1.104669 13 H 2.158317 3.427180 3.850306 3.344988 2.063254 14 H 4.801468 4.688628 3.497392 2.133276 2.580902 15 H 4.842180 4.233574 2.797989 2.131505 3.358727 16 H 4.437708 3.329414 2.131037 2.813524 4.196045 17 S 3.011212 3.157537 3.075314 2.661999 2.400000 18 O 2.405451 2.000000 2.380012 2.873887 3.096565 19 O 3.442891 4.036011 4.318076 3.889625 3.143738 6 7 8 9 10 6 C 0.000000 7 H 4.695832 0.000000 8 H 2.159893 4.342527 0.000000 9 H 3.439694 2.310530 2.384958 0.000000 10 C 4.063779 1.081426 4.204756 2.582807 0.000000 11 C 3.617914 4.108642 5.149057 4.737193 3.028691 12 H 2.246283 5.656591 4.384440 5.163491 4.709636 13 H 1.083804 5.672260 2.599334 4.361040 5.038187 14 H 4.000126 5.187308 5.805372 5.686780 4.107160 15 H 4.508397 3.858916 5.779269 5.009426 2.822123 16 H 4.748640 1.803683 5.133643 3.652719 1.081575 17 S 2.675834 4.938956 3.959558 3.982526 4.301157 18 O 2.885236 3.735714 3.185260 2.499457 3.414207 19 O 2.994748 6.158179 4.161562 4.786489 5.595875 11 12 13 14 15 11 C 0.000000 12 H 2.615029 0.000000 13 H 4.306623 2.389761 0.000000 14 H 1.079792 2.367589 4.486854 0.000000 15 H 1.080760 3.677912 5.240422 1.800375 0.000000 16 H 2.830914 4.973304 5.655340 3.863166 2.257906 17 S 3.643752 2.971186 3.464281 3.981490 4.494312 18 O 4.074855 4.037226 3.882783 4.774368 4.671630 19 O 4.879516 3.471071 3.423197 5.048959 5.818871 16 17 18 19 16 H 0.000000 17 S 4.963288 0.000000 18 O 4.318560 1.697011 0.000000 19 O 6.322823 1.456394 2.610761 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 0.159970 -1.365169 1.280213 2 6 0 -0.788399 -1.582968 0.236316 3 6 0 -1.479892 -0.384319 -0.275039 4 6 0 -0.990456 0.970231 0.088193 5 6 0 0.115471 1.104338 1.060697 6 6 0 0.559190 -0.142153 1.666147 7 1 0 -3.031904 -1.682475 -0.938137 8 1 0 0.227661 -2.266592 1.871059 9 1 0 -1.087357 -2.598534 -0.090717 10 6 0 -2.714312 -0.681297 -0.680726 11 6 0 -1.682621 2.101084 -0.074967 12 1 0 0.459630 2.088895 1.424696 13 1 0 1.009320 0.095656 2.622943 14 1 0 -1.310242 3.076393 0.200816 15 1 0 -2.679316 2.134261 -0.491551 16 1 0 -3.501768 0.052404 -0.787494 17 16 0 1.450166 0.387659 -0.800743 18 8 0 0.654441 -1.089055 -1.057617 19 8 0 2.800261 0.186425 -0.292973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597400 0.9501196 0.8407200 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.302298743252 -2.579795466813 2.419252471833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.489858278891 -2.991376524547 0.446571950948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.796589977407 -0.726257702649 -0.519748941773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.871691362767 1.833470952035 0.166659883602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.218208561886 2.086896913797 2.004426602610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.056715317871 -0.268630413341 3.148560744190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.729468066455 -3.179416905684 -1.772821175529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.430216955129 -4.283237448420 3.535789966027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.054806725168 -4.910517709084 -0.171429865519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.129306767954 -1.287464444847 -1.286385722119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.179693045900 3.970472695536 -0.141666796295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 0.868574496613 3.947440220144 2.692284537505 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 1.907338458134 0.180764321873 4.956644309388 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 -2.475998244088 5.813540891191 0.379487950826 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 H15 Shell 15 S 6 bf 39 - 39 -5.063172542211 4.033169582349 -0.928897477085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.617382377032 0.099030063215 -1.488147840664 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 S17 Shell 17 SPD 6 bf 41 - 49 2.740417121828 0.732569849815 -1.513185631379 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 O18 Shell 18 SP 6 bf 50 - 53 1.236713526555 -2.058014764154 -1.998607284893 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 O19 Shell 19 SP 6 bf 54 - 57 5.291727092857 0.352291430699 -0.553637897715 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 346.6104486057 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=1902639. 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) = 0.864866145351E-01 A.U. after 23 cycles NFock= 22 Conv=0.55D-08 -V/T= 1.0025 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=1.26D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=5.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.41D-04 Max=5.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=4.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.67D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.95D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.40D-09 Max=6.02D-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 -- -1.14610 -1.10937 -1.02241 -1.01345 -0.95658 Alpha occ. eigenvalues -- -0.90078 -0.84583 -0.78608 -0.75864 -0.72279 Alpha occ. eigenvalues -- -0.63546 -0.61668 -0.60991 -0.56221 -0.54480 Alpha occ. eigenvalues -- -0.53645 -0.53371 -0.51765 -0.50480 -0.49439 Alpha occ. eigenvalues -- -0.47982 -0.45288 -0.44011 -0.42186 -0.41359 Alpha occ. eigenvalues -- -0.38664 -0.36441 -0.36065 -0.30438 Alpha virt. eigenvalues -- -0.04353 -0.03619 0.00881 0.01826 0.04165 Alpha virt. eigenvalues -- 0.04388 0.07486 0.12234 0.12799 0.14120 Alpha virt. eigenvalues -- 0.15060 0.16589 0.17784 0.18903 0.18991 Alpha virt. eigenvalues -- 0.19525 0.19979 0.20390 0.20507 0.20906 Alpha virt. eigenvalues -- 0.21038 0.21302 0.21461 0.21494 0.21702 Alpha virt. eigenvalues -- 0.22344 0.22858 0.25238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14610 -1.10937 -1.02241 -1.01345 -0.95658 1 1 C 1S 0.11743 0.30910 0.38866 -0.12899 -0.11565 2 1PX -0.00285 -0.05939 0.01508 0.07473 0.00185 3 1PY 0.04841 0.08629 0.10025 0.06542 -0.02857 4 1PZ -0.02046 -0.05199 0.02168 0.06591 -0.05045 5 2 C 1S 0.09118 0.34778 0.08877 -0.34029 -0.01677 6 1PX 0.01717 0.00025 0.14215 0.05277 0.02144 7 1PY 0.03830 0.11440 -0.01949 -0.02404 0.01743 8 1PZ 0.01567 0.02692 0.12016 0.01821 -0.05889 9 3 C 1S 0.09094 0.41389 -0.31297 -0.25422 0.00310 10 1PX 0.02506 0.02278 0.15920 0.08823 0.04151 11 1PY 0.00301 -0.00708 -0.05264 0.21888 0.00489 12 1PZ 0.02083 0.05733 0.05586 0.02244 -0.01623 13 4 C 1S 0.10231 0.35867 -0.25601 0.38158 0.00014 14 1PX 0.02632 -0.00387 0.14137 0.03093 0.01609 15 1PY -0.02240 -0.06456 -0.04675 0.19267 -0.01702 16 1PZ 0.01565 0.02657 0.06874 0.06299 -0.02656 17 5 C 1S 0.12996 0.26024 0.11926 0.34055 -0.05801 18 1PX 0.01297 -0.06114 0.08437 -0.07198 -0.00383 19 1PY -0.04959 -0.08860 -0.11888 0.01713 0.01970 20 1PZ -0.02541 -0.03442 0.08148 -0.05454 -0.04635 21 6 C 1S 0.14374 0.28314 0.40406 0.11870 -0.14647 22 1PX -0.01400 -0.07971 -0.04205 -0.00979 0.01878 23 1PY 0.00123 -0.02601 -0.07639 0.11277 0.01828 24 1PZ -0.05097 -0.07126 -0.03404 -0.01430 -0.02133 25 7 H 1S 0.01070 0.07820 -0.12552 -0.13871 -0.01397 26 8 H 1S 0.03214 0.09563 0.14432 -0.06445 -0.05362 27 9 H 1S 0.02267 0.10832 0.01121 -0.15328 -0.00819 28 10 C 1S 0.03251 0.22315 -0.35374 -0.29460 -0.03260 29 1PX 0.02110 0.10975 -0.09352 -0.09463 0.00132 30 1PY 0.00399 0.02088 -0.04725 0.04123 -0.00047 31 1PZ 0.00954 0.04763 -0.03323 -0.03211 -0.00751 32 11 C 1S 0.03525 0.17360 -0.28079 0.37660 -0.02045 33 1PX 0.01528 0.04497 -0.02137 0.09878 0.00138 34 1PY -0.02067 -0.08945 0.09179 -0.08362 0.00112 35 1PZ 0.00599 0.01638 0.00272 0.03880 -0.00735 36 12 H 1S 0.03953 0.07286 0.02766 0.14613 -0.02766 37 13 H 1S 0.04416 0.08443 0.15357 0.05754 -0.07043 38 14 H 1S 0.01262 0.05610 -0.09407 0.16131 -0.01013 39 15 H 1S 0.01015 0.06222 -0.12463 0.11903 -0.00926 40 16 H 1S 0.01010 0.07498 -0.14786 -0.08263 -0.01520 41 17 S 1S 0.54740 -0.09658 -0.00501 0.02917 0.24887 42 1PX 0.23612 -0.16185 -0.06673 -0.05526 -0.22581 43 1PY -0.11348 0.01213 -0.02462 0.02290 -0.22784 44 1PZ 0.13375 0.00210 0.01784 0.02210 -0.07907 45 1D 0 -0.03247 0.01124 0.00548 0.00349 -0.01442 46 1D+1 0.04624 -0.02255 -0.00977 -0.00737 -0.00839 47 1D-1 -0.00174 0.00096 0.00021 0.00411 0.01283 48 1D+2 0.05832 -0.02111 -0.01225 -0.00532 -0.03917 49 1D-2 -0.00414 0.00585 0.00597 -0.00065 0.03922 50 18 O 1S 0.14076 0.05296 0.07890 -0.02518 0.79338 51 1PX 0.06027 -0.05270 0.00055 0.03358 0.08021 52 1PY 0.08948 0.00376 0.01280 0.02165 0.19242 53 1PZ 0.04353 0.04188 0.03384 -0.02240 0.03868 54 19 O 1S 0.61540 -0.25162 -0.11395 -0.06746 -0.29083 55 1PX -0.28938 0.08844 0.02284 0.00821 0.00221 56 1PY 0.02946 -0.01509 -0.01048 0.00152 -0.04991 57 1PZ -0.09852 0.04480 0.02046 0.01219 0.00071 6 7 8 9 10 O O O O O Eigenvalues -- -0.90078 -0.84583 -0.78608 -0.75864 -0.72279 1 1 C 1S 0.25727 0.27851 -0.08956 0.09406 -0.21782 2 1PX -0.12839 0.12630 -0.08481 -0.02493 0.02840 3 1PY -0.17696 0.05584 -0.12294 -0.07940 0.16892 4 1PZ -0.11584 0.17522 -0.09843 -0.01214 -0.01093 5 2 C 1S 0.34449 -0.22515 0.26051 0.01214 0.12579 6 1PX 0.11084 0.07261 -0.03902 0.01408 -0.17379 7 1PY -0.06306 -0.06532 -0.19034 -0.05899 0.10073 8 1PZ 0.10575 0.08663 -0.04436 0.09815 -0.16852 9 3 C 1S -0.10038 -0.14729 -0.24928 -0.08927 0.18230 10 1PX 0.17247 -0.22583 -0.08320 -0.04621 0.08316 11 1PY -0.01162 0.04221 -0.30235 -0.00754 -0.17132 12 1PZ 0.07865 -0.10356 -0.04665 -0.01589 0.01874 13 4 C 1S 0.10810 -0.13911 -0.22389 -0.02197 -0.20346 14 1PX -0.09980 -0.19354 0.12292 0.06737 -0.14426 15 1PY 0.13517 0.16775 0.27833 0.04573 -0.02496 16 1PZ -0.05260 -0.09435 0.12382 -0.00849 -0.11100 17 5 C 1S -0.28639 -0.27195 0.31035 -0.00808 -0.14779 18 1PX -0.10718 0.05454 0.08390 0.02290 0.16854 19 1PY 0.09962 -0.02233 0.14904 0.03752 -0.10876 20 1PZ -0.10309 0.08891 0.09310 -0.10926 0.15709 21 6 C 1S -0.30582 0.24110 -0.03348 -0.11485 0.20788 22 1PX -0.02675 0.03911 0.02145 0.00255 0.08531 23 1PY -0.19682 -0.22819 0.21481 -0.05528 0.10241 24 1PZ -0.02536 0.09677 0.01115 -0.07311 0.09823 25 7 H 1S -0.13979 0.13283 0.18870 0.07253 -0.15376 26 8 H 1S 0.15327 0.16078 -0.01447 0.07633 -0.18717 27 9 H 1S 0.15097 -0.08901 0.23779 0.01710 0.05708 28 10 C 1S -0.32654 0.28605 0.16670 0.09615 -0.23942 29 1PX -0.01426 -0.09498 -0.10785 -0.07192 0.22771 30 1PY -0.01210 0.03669 -0.15599 -0.01996 -0.02351 31 1PZ 0.00038 -0.03388 -0.04525 -0.02290 0.06670 32 11 C 1S 0.30875 0.31537 0.17051 -0.00746 0.26049 33 1PX 0.01670 -0.08435 0.02172 0.01927 -0.16510 34 1PY -0.01684 0.04359 0.17671 0.02104 0.16696 35 1PZ -0.00157 -0.03911 0.04364 -0.00409 -0.06782 36 12 H 1S -0.11786 -0.10760 0.25342 -0.00083 -0.06279 37 13 H 1S -0.17688 0.14051 0.02531 -0.09667 0.18430 38 14 H 1S 0.13612 0.14580 0.18497 0.01005 0.17267 39 15 H 1S 0.12856 0.20379 0.06789 -0.00937 0.22540 40 16 H 1S -0.14331 0.19207 0.07032 0.06892 -0.21763 41 17 S 1S -0.05952 -0.02938 -0.04742 0.55892 0.14332 42 1PX 0.04940 0.02604 0.01195 -0.08787 0.00257 43 1PY -0.00276 -0.06903 0.02406 0.03268 -0.00305 44 1PZ -0.02604 -0.04469 0.02772 -0.00941 -0.00767 45 1D 0 -0.00576 -0.00354 0.00411 0.00161 0.00211 46 1D+1 0.00621 0.00598 -0.00178 -0.00698 0.00322 47 1D-1 -0.00517 0.00076 0.00152 0.00381 -0.00197 48 1D+2 0.00803 -0.00971 -0.00068 -0.01304 -0.00034 49 1D-2 -0.00304 0.00699 -0.00400 0.00638 0.00425 50 18 O 1S 0.01290 0.13686 0.09981 -0.43953 -0.11504 51 1PX -0.04120 0.07052 -0.03262 0.11922 -0.01365 52 1PY -0.04441 0.01199 -0.06379 0.19794 0.05688 53 1PZ 0.03689 -0.02971 0.00983 0.02887 0.01121 54 19 O 1S 0.09089 0.00034 0.02792 -0.49501 -0.14562 55 1PX 0.00786 0.00757 0.01359 -0.23346 -0.08374 56 1PY -0.00023 -0.01806 0.00770 0.03293 0.00964 57 1PZ -0.01188 -0.00830 0.01277 -0.07768 -0.02842 11 12 13 14 15 O O O O O Eigenvalues -- -0.63546 -0.61668 -0.60991 -0.56221 -0.54480 1 1 C 1S 0.02854 -0.04657 0.17809 -0.04649 0.00103 2 1PX 0.03598 -0.16090 -0.04235 -0.22901 0.16294 3 1PY -0.32219 -0.17190 -0.13658 -0.02052 -0.12932 4 1PZ 0.21854 -0.22789 0.03514 0.06297 0.03484 5 2 C 1S 0.02589 0.09395 -0.16823 0.04607 -0.01828 6 1PX -0.10307 0.19823 0.07773 -0.17082 -0.00675 7 1PY -0.26276 -0.14338 0.22995 0.01229 -0.15752 8 1PZ -0.01827 0.14434 0.15708 0.21458 -0.10831 9 3 C 1S 0.08800 -0.05148 0.19343 -0.03477 0.01892 10 1PX -0.15599 0.02253 -0.15626 -0.03555 0.04267 11 1PY 0.07793 0.30469 -0.01343 -0.02456 0.05797 12 1PZ -0.07255 0.02710 -0.02147 0.20907 -0.16538 13 4 C 1S 0.09059 -0.03769 -0.21350 0.00412 0.01717 14 1PX -0.14026 -0.17660 0.05863 -0.04832 0.12742 15 1PY 0.06729 -0.21668 -0.11529 -0.03944 -0.05500 16 1PZ -0.06992 -0.11518 0.05327 0.18147 -0.16767 17 5 C 1S 0.03018 0.06308 0.20294 0.01224 0.00280 18 1PX 0.05608 0.19362 0.09357 -0.18689 0.13322 19 1PY 0.22306 -0.13730 0.24561 -0.11679 -0.02984 20 1PZ 0.12496 0.18278 0.07458 0.13504 -0.15137 21 6 C 1S 0.02364 -0.00946 -0.17937 0.00340 -0.00327 22 1PX 0.16188 0.01616 -0.07614 -0.16804 0.16225 23 1PY 0.07151 0.32596 -0.02329 0.12604 0.00702 24 1PZ 0.33362 -0.04538 -0.11026 0.11155 -0.05780 25 7 H 1S -0.14775 -0.12026 -0.20357 0.03223 0.02849 26 8 H 1S 0.26421 -0.01908 0.16955 -0.00757 0.10563 27 9 H 1S 0.18892 0.06688 -0.28483 -0.00061 0.12133 28 10 C 1S -0.09306 0.01186 -0.02321 -0.00711 -0.00469 29 1PX 0.23539 -0.20884 0.26241 -0.07916 0.06796 30 1PY 0.08682 0.29452 0.18112 -0.05536 -0.03734 31 1PZ 0.07466 -0.02586 0.11266 0.09425 -0.08777 32 11 C 1S -0.09591 0.00923 0.02786 0.00898 0.00871 33 1PX 0.10666 -0.30146 -0.12178 -0.05900 -0.00489 34 1PY -0.22748 -0.08232 0.30195 0.01701 0.07674 35 1PZ 0.01826 -0.14201 0.00936 0.08279 -0.11620 36 12 H 1S 0.17419 0.02603 0.28790 -0.07628 -0.02197 37 13 H 1S 0.26037 0.01993 -0.17654 0.03259 0.01554 38 14 H 1S -0.14760 -0.12917 0.17805 0.01274 0.03135 39 15 H 1S -0.12606 0.22802 0.09472 0.01902 0.04113 40 16 H 1S -0.12981 0.24614 -0.06640 0.00324 -0.04666 41 17 S 1S 0.05279 -0.00299 -0.02854 -0.03443 0.02116 42 1PX 0.06004 0.00551 -0.01403 -0.03247 -0.37349 43 1PY 0.00132 0.00993 -0.01278 -0.31576 -0.15438 44 1PZ -0.08827 0.05315 -0.00220 -0.30913 0.15516 45 1D 0 -0.00607 0.00608 -0.00052 -0.02916 0.02437 46 1D+1 0.00752 0.00010 -0.00198 -0.02477 -0.01431 47 1D-1 0.00765 -0.00383 0.00582 0.01450 0.00063 48 1D+2 -0.00006 0.00054 -0.00995 -0.04629 -0.07459 49 1D-2 -0.00207 -0.00107 0.00464 0.00950 0.02098 50 18 O 1S 0.03923 0.00272 0.01145 -0.14504 -0.18358 51 1PX 0.06713 -0.01272 0.04746 0.33340 0.03353 52 1PY -0.01260 -0.04198 0.03304 0.30111 0.32167 53 1PZ -0.10211 0.05790 -0.01728 -0.15814 0.15271 54 19 O 1S -0.06561 -0.02319 0.03486 0.12623 0.26000 55 1PX -0.04193 -0.02847 0.04139 0.23385 0.28231 56 1PY 0.01406 0.01010 -0.00944 -0.26944 -0.21842 57 1PZ -0.07260 0.02331 0.01546 -0.16239 0.38726 16 17 18 19 20 O O O O O Eigenvalues -- -0.53645 -0.53371 -0.51765 -0.50480 -0.49439 1 1 C 1S -0.01414 0.03065 -0.06178 -0.00222 0.02350 2 1PX -0.00893 -0.07348 -0.02169 -0.16612 -0.13440 3 1PY -0.21951 0.13914 0.10588 -0.28957 -0.00008 4 1PZ 0.16497 -0.20703 -0.11696 -0.15609 -0.10324 5 2 C 1S -0.01456 0.06054 0.12220 -0.06965 -0.00008 6 1PX -0.03956 0.11777 0.04737 0.18683 0.10347 7 1PY 0.21479 0.32290 0.00135 0.14092 0.01380 8 1PZ -0.05391 0.08738 -0.01234 0.20179 0.10912 9 3 C 1S 0.08415 -0.00781 0.02521 0.02524 -0.01964 10 1PX 0.40061 0.12217 0.00641 -0.07624 -0.06197 11 1PY 0.06353 -0.11057 0.04108 0.01445 -0.00631 12 1PZ 0.12227 0.03825 0.02124 -0.00817 -0.16670 13 4 C 1S 0.05775 -0.02598 -0.01853 0.02669 -0.01978 14 1PX 0.11204 -0.23073 0.08035 -0.04442 0.01931 15 1PY -0.26993 0.21094 0.02163 0.04642 0.11921 16 1PZ -0.04193 -0.17445 0.00577 -0.01785 -0.17867 17 5 C 1S -0.02708 -0.04674 -0.11497 -0.09528 -0.02584 18 1PX -0.03388 0.20355 -0.05042 0.02222 0.11242 19 1PY 0.14303 0.34935 0.10563 -0.28568 -0.13465 20 1PZ -0.03284 0.17524 -0.04988 0.04729 0.01510 21 6 C 1S -0.05450 -0.01673 0.04748 0.00645 0.04062 22 1PX 0.12685 0.10049 0.12070 0.08030 -0.05343 23 1PY 0.01889 -0.06910 -0.07813 0.33699 0.12182 24 1PZ 0.32092 0.07202 0.17972 0.08667 -0.05038 25 7 H 1S 0.20774 0.08757 -0.28380 0.12300 -0.01017 26 8 H 1S 0.17813 -0.15721 -0.14715 0.09715 -0.04093 27 9 H 1S -0.12296 -0.22876 0.04674 -0.22325 -0.06010 28 10 C 1S -0.00015 0.00440 0.02386 0.04428 0.02505 29 1PX -0.30867 -0.09831 -0.14780 0.12772 0.12059 30 1PY -0.18206 -0.10205 0.47974 -0.20318 0.00596 31 1PZ -0.13204 -0.04708 0.03708 0.01315 -0.06033 32 11 C 1S -0.00070 -0.00442 -0.03222 0.03764 0.02044 33 1PX -0.09068 0.10091 0.34362 0.26896 0.17149 34 1PY 0.21361 -0.32640 0.26029 0.09482 -0.02193 35 1PZ -0.04543 -0.03755 0.16536 0.12120 -0.06652 36 12 H 1S 0.06782 0.27180 -0.00800 -0.22061 -0.07389 37 13 H 1S 0.21907 0.07022 0.17520 0.13807 -0.01242 38 14 H 1S 0.11320 -0.18491 0.26844 0.16499 0.02372 39 15 H 1S 0.07926 -0.07157 -0.26644 -0.20459 -0.08947 40 16 H 1S 0.08895 0.01013 0.30823 -0.16167 -0.04939 41 17 S 1S 0.05594 -0.00931 0.01112 -0.06674 0.19454 42 1PX -0.01054 -0.05600 -0.02807 0.03141 -0.13406 43 1PY 0.12870 -0.11868 -0.04413 -0.06055 0.31284 44 1PZ -0.08568 0.00985 -0.01472 0.18809 -0.29293 45 1D 0 -0.01014 -0.00462 -0.00564 0.01411 -0.01319 46 1D+1 -0.00075 0.00042 -0.00338 0.03024 -0.05568 47 1D-1 0.00934 -0.00740 -0.00625 -0.01475 0.04092 48 1D+2 0.02396 -0.02413 -0.00563 -0.00125 0.00227 49 1D-2 0.01596 0.00702 -0.00116 -0.01550 0.08459 50 18 O 1S 0.02280 -0.09191 -0.04318 0.01435 0.01934 51 1PX -0.14618 0.01569 -0.01558 0.03672 -0.14627 52 1PY 0.03091 0.13557 0.04653 -0.07596 0.14235 53 1PZ -0.06330 0.13573 0.07538 0.11553 -0.16432 54 19 O 1S 0.01677 0.03819 0.01714 -0.06034 0.14688 55 1PX 0.04693 0.04332 0.02317 -0.18717 0.43909 56 1PY 0.12876 -0.12066 -0.05854 -0.05242 0.40704 57 1PZ -0.07182 0.05369 0.00219 0.16827 -0.19784 21 22 23 24 25 O O O O O Eigenvalues -- -0.47982 -0.45288 -0.44011 -0.42186 -0.41359 1 1 C 1S -0.03548 -0.00326 0.01705 0.01249 -0.00068 2 1PX -0.13699 -0.08642 0.06638 0.33849 0.16924 3 1PY -0.02369 0.20811 -0.12376 -0.12535 -0.06854 4 1PZ 0.13384 0.02831 0.30237 -0.06070 -0.10145 5 2 C 1S 0.03173 -0.00615 -0.00451 -0.04087 0.01375 6 1PX -0.19006 -0.10153 -0.26193 0.08529 -0.10657 7 1PY 0.13001 -0.22717 0.12923 -0.01164 0.05089 8 1PZ 0.10953 0.15102 -0.16404 -0.23055 0.08441 9 3 C 1S -0.05981 0.02978 0.04874 0.01754 -0.00072 10 1PX -0.11033 -0.01165 0.21081 -0.02046 -0.09029 11 1PY -0.20687 0.32990 -0.14164 0.02030 -0.04962 12 1PZ 0.26104 0.15688 0.03946 0.19925 0.34377 13 4 C 1S -0.04014 0.02608 -0.04802 -0.03473 0.03706 14 1PX -0.01465 -0.21335 -0.13932 -0.31683 0.11995 15 1PY 0.13981 -0.23951 0.11894 -0.06247 0.01596 16 1PZ 0.18315 -0.13065 -0.20231 0.30220 -0.15241 17 5 C 1S -0.03402 -0.05408 0.02236 -0.01625 0.00670 18 1PX -0.07263 0.16431 0.23127 0.00473 0.27888 19 1PY -0.02571 0.14375 -0.19029 -0.04242 -0.02288 20 1PZ -0.08825 0.16383 0.19478 0.15969 -0.28885 21 6 C 1S -0.02216 0.00753 -0.00690 -0.00439 0.02997 22 1PX -0.01584 -0.10066 -0.17295 0.11465 0.35192 23 1PY 0.00316 -0.11429 0.14580 0.03179 0.00678 24 1PZ 0.12673 -0.08215 -0.26977 -0.14923 -0.16530 25 7 H 1S -0.12231 0.16536 -0.07498 0.02815 -0.00289 26 8 H 1S 0.03518 -0.13138 0.23737 0.10378 0.01680 27 9 H 1S -0.07376 0.17070 -0.00662 0.02907 -0.03128 28 10 C 1S -0.01020 -0.01958 -0.04440 -0.01077 -0.00577 29 1PX -0.08927 -0.06274 -0.19655 -0.07881 -0.11600 30 1PY 0.12549 -0.21464 0.13802 -0.05434 -0.05133 31 1PZ 0.22381 0.06364 -0.04876 0.14779 0.33041 32 11 C 1S 0.00555 -0.01019 0.04872 0.01656 0.00622 33 1PX -0.12142 0.15144 0.25723 -0.05322 0.06494 34 1PY -0.15390 0.17037 -0.06610 -0.03982 0.01613 35 1PZ 0.04477 0.09856 -0.01941 0.38994 -0.17989 36 12 H 1S -0.08158 0.16711 -0.01400 0.00691 -0.02348 37 13 H 1S 0.06800 -0.10614 -0.25169 -0.06645 0.03048 38 14 H 1S -0.13134 0.19037 0.04673 0.05157 -0.00622 39 15 H 1S 0.07633 -0.15504 -0.15264 -0.08451 0.01440 40 16 H 1S 0.09667 -0.11207 0.16782 -0.00759 0.00585 41 17 S 1S 0.08781 0.00106 -0.03819 0.04797 0.01638 42 1PX -0.16290 -0.01210 0.02047 -0.02920 0.03649 43 1PY 0.18471 0.05566 -0.03351 -0.00194 0.05788 44 1PZ 0.20180 0.06490 0.01056 -0.02302 -0.01513 45 1D 0 0.04384 0.02681 0.01306 -0.03266 0.01424 46 1D+1 0.05746 0.04757 0.02111 -0.04605 -0.08234 47 1D-1 0.02659 0.02531 0.00132 -0.00419 0.00697 48 1D+2 -0.04062 -0.03200 0.01621 -0.01036 -0.04055 49 1D-2 0.07396 0.04437 -0.02450 0.08114 -0.05649 50 18 O 1S 0.05359 0.04242 0.01078 -0.04973 0.04481 51 1PX 0.00745 0.18532 -0.07597 -0.05072 0.33355 52 1PY 0.08239 -0.00404 0.03138 0.10321 -0.29646 53 1PZ -0.07505 -0.17051 -0.18284 0.39148 -0.06016 54 19 O 1S 0.05635 0.00319 -0.01483 0.01992 0.00493 55 1PX 0.00366 -0.04052 -0.08944 0.19678 0.17096 56 1PY 0.33503 0.21281 -0.10468 0.21398 -0.06969 57 1PZ 0.49954 0.26996 0.01929 -0.14111 -0.17901 26 27 28 29 30 O O O O V Eigenvalues -- -0.38664 -0.36441 -0.36065 -0.30438 -0.04353 1 1 C 1S -0.01792 -0.04768 0.00179 -0.04416 0.01575 2 1PX -0.03066 -0.23158 0.03999 -0.31929 -0.13602 3 1PY -0.00442 0.07758 -0.00669 0.07500 0.02232 4 1PZ 0.08578 0.25554 -0.04928 0.22291 0.05813 5 2 C 1S 0.01743 -0.05942 -0.01826 0.00522 -0.01036 6 1PX -0.09350 -0.02074 0.00254 -0.21133 0.35033 7 1PY 0.03008 -0.06050 -0.06310 -0.01328 0.00303 8 1PZ -0.02044 -0.01280 0.05881 0.21637 -0.34184 9 3 C 1S 0.02808 -0.05023 -0.04606 -0.00736 0.02221 10 1PX 0.10073 -0.13754 -0.13125 0.02570 0.08902 11 1PY -0.05954 0.06374 0.03589 0.03416 -0.01350 12 1PZ -0.12232 0.17445 0.16554 -0.09197 -0.17879 13 4 C 1S 0.01801 -0.00487 0.02796 -0.01699 0.00335 14 1PX 0.13222 0.03904 0.10658 -0.10655 0.09648 15 1PY 0.03707 -0.00295 0.00537 -0.01633 0.03399 16 1PZ -0.14179 -0.16947 -0.10085 0.10415 -0.15039 17 5 C 1S 0.02655 -0.01252 0.02022 -0.01134 0.01980 18 1PX -0.06490 -0.00959 0.03933 0.36701 0.28964 19 1PY -0.01305 0.00762 0.00791 0.00221 -0.01854 20 1PZ 0.03833 0.07248 -0.07535 -0.36286 -0.26381 21 6 C 1S -0.00918 -0.02871 0.01395 0.00586 -0.01023 22 1PX -0.10344 -0.33593 0.10569 0.10719 -0.27585 23 1PY 0.01828 -0.00954 -0.00402 -0.02918 0.02869 24 1PZ 0.03884 0.16725 -0.05395 -0.03235 0.15592 25 7 H 1S -0.02774 0.01415 0.00504 0.00439 -0.00647 26 8 H 1S 0.03348 0.01789 -0.01451 -0.00812 0.01136 27 9 H 1S 0.00956 0.03052 0.02594 0.00716 0.00527 28 10 C 1S -0.01159 0.01180 0.01899 -0.01491 0.02150 29 1PX 0.00727 -0.04285 -0.03279 0.05152 -0.09259 30 1PY 0.06033 -0.06220 -0.05223 0.03266 -0.05535 31 1PZ -0.15619 0.28716 0.29477 -0.24382 0.39982 32 11 C 1S -0.00226 -0.00319 -0.00656 0.01442 0.01398 33 1PX 0.06366 0.09496 0.05475 -0.12817 -0.13301 34 1PY 0.01601 0.03754 0.03345 -0.05732 -0.05505 35 1PZ -0.20172 -0.20818 -0.18673 0.36392 0.32324 36 12 H 1S -0.00148 0.01993 0.00551 -0.01383 -0.00366 37 13 H 1S -0.01540 -0.02784 0.00896 0.01588 0.01931 38 14 H 1S -0.01764 0.01126 -0.00519 0.01081 -0.00424 39 15 H 1S 0.02274 -0.00849 0.01818 -0.02130 0.00280 40 16 H 1S 0.04334 -0.03772 -0.03172 0.00233 0.00387 41 17 S 1S -0.20486 0.13572 -0.31665 -0.10084 -0.04839 42 1PX 0.13129 -0.10280 0.04222 -0.06024 0.03445 43 1PY -0.18569 0.12325 -0.20393 0.01082 -0.16641 44 1PZ 0.10504 0.10577 0.08344 0.29277 -0.17168 45 1D 0 -0.07386 -0.01673 -0.09269 -0.05203 0.02098 46 1D+1 0.00190 -0.08142 0.08656 -0.06687 0.02743 47 1D-1 0.03434 -0.06014 0.04002 0.02008 0.03462 48 1D+2 -0.01260 -0.00386 0.15144 0.04964 0.01222 49 1D-2 0.14342 -0.05539 0.10259 -0.00751 0.00398 50 18 O 1S -0.02365 0.02591 -0.01381 0.04537 -0.06514 51 1PX 0.51486 -0.23676 -0.36904 -0.05323 0.12306 52 1PY 0.03452 -0.12545 0.52105 0.06271 -0.03894 53 1PZ 0.40875 0.52180 -0.08279 0.08921 -0.09905 54 19 O 1S -0.04236 0.01643 -0.02148 -0.00338 0.00784 55 1PX 0.00458 0.11916 -0.25636 0.04542 -0.05478 56 1PY 0.48897 -0.19755 0.19055 -0.02816 0.08267 57 1PZ -0.08967 -0.13397 -0.21061 -0.29969 0.08135 31 32 33 34 35 V V V V V Eigenvalues -- -0.03619 0.00881 0.01826 0.04165 0.04388 1 1 C 1S 0.02637 0.02172 -0.02114 0.02129 0.01816 2 1PX 0.12103 0.14459 -0.23847 0.01140 0.29034 3 1PY -0.04298 -0.02584 0.04242 -0.00739 -0.05371 4 1PZ -0.12966 -0.11337 0.14212 -0.04228 -0.17198 5 2 C 1S -0.00091 -0.01397 -0.01311 -0.00837 0.00502 6 1PX 0.11782 -0.23828 -0.07334 0.04414 -0.17550 7 1PY 0.00092 -0.02886 -0.01712 -0.01540 0.00259 8 1PZ -0.11467 0.24467 0.10011 -0.03541 0.15575 9 3 C 1S 0.02219 0.01519 0.01918 0.05175 -0.03850 10 1PX 0.04031 0.11420 0.14465 0.10816 -0.10549 11 1PY -0.03176 -0.02828 0.02483 0.00456 -0.00859 12 1PZ -0.04140 -0.24156 -0.34592 -0.18449 0.21426 13 4 C 1S -0.03392 0.04158 0.01975 -0.03190 0.06397 14 1PX -0.04777 0.22194 0.05702 -0.10538 0.22720 15 1PY 0.00261 0.04064 0.01653 -0.00750 0.02807 16 1PZ -0.01188 -0.31592 -0.02740 0.13928 -0.32542 17 5 C 1S -0.03181 -0.03939 -0.02380 0.03439 -0.00899 18 1PX -0.14058 -0.16032 -0.22150 0.03517 0.06739 19 1PY 0.01555 0.00466 0.03751 -0.01397 -0.01259 20 1PZ 0.14339 0.21809 0.17791 -0.09476 -0.00879 21 6 C 1S -0.04649 0.02102 0.04153 -0.00596 -0.02326 22 1PX -0.20084 0.03631 0.34747 -0.05552 -0.26850 23 1PY -0.02223 0.01444 -0.00805 -0.00757 0.02337 24 1PZ 0.15174 -0.04455 -0.21956 0.03646 0.15041 25 7 H 1S -0.00400 -0.02043 -0.00971 -0.00112 -0.00101 26 8 H 1S -0.01627 -0.01934 0.01099 -0.00932 -0.02160 27 9 H 1S -0.00136 -0.01327 -0.01848 0.01691 -0.01017 28 10 C 1S -0.00047 -0.00203 0.00302 -0.00826 0.00225 29 1PX -0.03111 -0.07326 -0.09546 -0.05893 0.06169 30 1PY -0.01438 -0.03569 -0.04935 -0.02747 0.03049 31 1PZ 0.09079 0.24393 0.33281 0.15890 -0.18526 32 11 C 1S 0.00386 -0.00807 -0.01153 0.00458 -0.00582 33 1PX 0.01302 -0.17026 -0.02978 0.05681 -0.12894 34 1PY -0.00355 -0.03987 0.00646 0.01128 -0.02807 35 1PZ -0.01843 0.36965 0.04587 -0.12191 0.28481 36 12 H 1S -0.00602 -0.00077 0.00534 -0.02190 0.00583 37 13 H 1S 0.02023 -0.01724 -0.02682 0.01250 0.01135 38 14 H 1S 0.00145 -0.00867 -0.00831 0.00112 -0.00223 39 15 H 1S -0.00770 0.02166 0.01275 -0.00902 0.01634 40 16 H 1S 0.00646 0.02313 0.01378 0.01141 -0.00514 41 17 S 1S 0.04446 -0.09125 0.13933 -0.05477 0.08467 42 1PX -0.25234 -0.21555 0.23693 0.48572 0.38481 43 1PY -0.03827 0.34315 -0.31821 0.45638 -0.18701 44 1PZ 0.66776 -0.05121 0.13584 0.15219 0.09709 45 1D 0 -0.05883 -0.11221 0.11706 -0.04811 0.09728 46 1D+1 -0.06553 0.09577 -0.12658 -0.09027 -0.14710 47 1D-1 0.08160 -0.04786 0.00111 0.04370 0.02171 48 1D+2 0.02174 0.06290 -0.07415 -0.27954 -0.12006 49 1D-2 -0.02484 -0.04606 0.04134 0.13492 0.06913 50 18 O 1S -0.02809 0.06217 -0.03267 0.10966 0.01092 51 1PX 0.12475 0.12556 -0.19482 0.14355 -0.20504 52 1PY -0.05083 0.06882 -0.13554 0.39241 0.01792 53 1PZ -0.36815 0.12432 -0.03377 0.01499 -0.00877 54 19 O 1S -0.00669 0.07977 -0.09797 -0.09601 -0.11380 55 1PX 0.16686 -0.19773 0.25650 0.10202 0.22285 56 1PY 0.01652 -0.10014 0.08651 -0.24602 0.01120 57 1PZ -0.31781 -0.08597 0.06597 0.05355 0.10861 36 37 38 39 40 V V V V V Eigenvalues -- 0.07486 0.12234 0.12799 0.14120 0.15060 1 1 C 1S -0.03436 0.03450 -0.02240 -0.01882 -0.16979 2 1PX -0.28445 -0.06211 0.07191 0.14018 0.20364 3 1PY 0.07342 0.01392 0.03801 0.03170 -0.03601 4 1PZ 0.21608 -0.12941 0.05077 0.14818 0.33888 5 2 C 1S 0.03182 0.16221 -0.08466 0.37367 0.21915 6 1PX 0.31181 -0.25710 0.08323 -0.06501 0.30639 7 1PY 0.04769 0.29038 0.02125 0.30195 -0.06777 8 1PZ -0.30681 -0.25943 0.12649 -0.04643 0.25508 9 3 C 1S -0.05910 -0.10274 0.35805 -0.19699 0.07668 10 1PX -0.15051 -0.29103 0.24985 -0.18349 0.03728 11 1PY 0.00366 0.33042 0.41786 0.34341 -0.07813 12 1PZ 0.34565 -0.11635 0.15775 -0.16571 0.05264 13 4 C 1S 0.08273 -0.12850 -0.33070 0.09586 -0.21120 14 1PX 0.24630 -0.25250 0.18814 0.17140 -0.29147 15 1PY 0.04436 0.12524 0.48843 0.05084 0.02755 16 1PZ -0.24250 -0.21385 0.13653 0.16091 -0.30339 17 5 C 1S -0.08872 0.07605 -0.00159 0.11235 0.35641 18 1PX -0.13265 -0.29366 0.00290 0.25952 -0.25327 19 1PY 0.04101 0.14508 0.11195 -0.23960 -0.15850 20 1PZ 0.22372 -0.27330 -0.00256 0.26606 -0.17289 21 6 C 1S 0.04396 0.07759 0.02962 -0.18284 -0.03350 22 1PX 0.26832 -0.06852 -0.02927 0.13965 0.10964 23 1PY 0.02782 0.15570 0.10431 -0.19665 -0.12045 24 1PZ -0.17369 -0.13908 -0.01214 0.25216 0.10636 25 7 H 1S 0.01206 0.07010 0.17265 0.07125 0.00702 26 8 H 1S 0.05149 0.15063 0.00917 -0.06938 -0.16143 27 9 H 1S 0.03321 -0.02249 0.19128 -0.06745 -0.08461 28 10 C 1S 0.03628 -0.08529 -0.01902 0.02721 -0.00329 29 1PX 0.10552 -0.15626 0.04249 -0.02799 -0.01692 30 1PY 0.04584 0.02313 0.08222 0.06037 -0.00352 31 1PZ -0.19695 -0.02613 0.01715 0.05173 -0.01765 32 11 C 1S -0.02018 -0.08774 0.03602 -0.00155 0.00858 33 1PX -0.09547 -0.11998 0.04724 0.02303 -0.09531 34 1PY -0.00229 0.11147 0.04686 0.02367 -0.01020 35 1PZ 0.19580 0.00032 0.03363 -0.00640 0.01569 36 12 H 1S 0.00371 -0.02532 -0.14879 -0.06002 -0.02598 37 13 H 1S -0.05059 0.12020 -0.02415 -0.15596 -0.10733 38 14 H 1S -0.01417 0.02082 -0.17508 -0.02744 0.05812 39 15 H 1S 0.03321 -0.07995 0.06688 0.04172 -0.13513 40 16 H 1S -0.02599 -0.11916 -0.03321 -0.12708 -0.00433 41 17 S 1S -0.02588 -0.00414 0.00342 -0.00206 -0.00442 42 1PX 0.07459 -0.00745 -0.01405 -0.00222 0.00701 43 1PY 0.17209 0.00815 -0.00944 0.00340 -0.00209 44 1PZ 0.09938 -0.00275 0.00268 0.00659 -0.01145 45 1D 0 -0.05942 -0.00459 0.00582 -0.00722 0.00364 46 1D+1 0.00895 0.00518 0.00402 0.00744 -0.01004 47 1D-1 0.02696 0.00267 -0.00393 0.02383 0.02137 48 1D+2 -0.08576 -0.00607 0.00493 -0.00568 0.00096 49 1D-2 0.05464 -0.00332 -0.01346 0.00179 -0.00229 50 18 O 1S 0.01409 -0.00090 -0.00094 -0.00234 -0.00103 51 1PX 0.12424 0.01314 -0.00711 0.02179 0.00996 52 1PY 0.13117 0.00720 -0.01263 0.00448 0.00968 53 1PZ -0.06967 -0.00888 0.00132 -0.01761 -0.00622 54 19 O 1S -0.01472 0.00300 0.00198 0.00041 0.00066 55 1PX 0.01631 -0.00637 0.00010 -0.00125 -0.00624 56 1PY -0.07896 -0.00027 0.00666 -0.00283 0.00111 57 1PZ -0.02694 -0.00296 -0.00354 -0.00272 0.00658 41 42 43 44 45 V V V V V Eigenvalues -- 0.16589 0.17784 0.18903 0.18991 0.19525 1 1 C 1S -0.09972 0.26336 0.07710 -0.13754 0.16137 2 1PX 0.30016 0.04758 0.00678 -0.00549 -0.06161 3 1PY 0.20499 0.33343 0.05233 -0.07724 0.06585 4 1PZ 0.26903 0.01314 0.01079 -0.03218 -0.07226 5 2 C 1S 0.26065 -0.29722 -0.01672 -0.02314 -0.00044 6 1PX 0.17278 0.05207 -0.00677 -0.02672 -0.14354 7 1PY 0.09051 0.30746 -0.07403 0.20073 -0.16423 8 1PZ 0.21111 0.08054 0.00937 0.03389 -0.13646 9 3 C 1S -0.19322 -0.05526 0.16287 -0.33992 -0.18938 10 1PX 0.04046 -0.03116 -0.13911 0.30118 0.27873 11 1PY -0.02769 -0.11640 -0.05463 0.11423 0.04467 12 1PZ -0.07021 -0.02538 -0.04039 0.07380 0.11897 13 4 C 1S 0.19686 -0.00715 0.02776 -0.10916 0.21611 14 1PX -0.00777 -0.06936 0.01016 -0.02129 -0.21838 15 1PY -0.06547 -0.10179 0.01810 -0.06408 0.24054 16 1PZ 0.09746 -0.08074 0.00933 -0.02385 -0.07312 17 5 C 1S -0.28277 0.18201 0.05675 -0.09559 0.22072 18 1PX 0.01870 -0.00683 0.04590 -0.09403 0.08556 19 1PY 0.34554 -0.03535 0.07610 -0.18897 0.09324 20 1PZ -0.07526 0.03105 0.02499 -0.09503 0.08572 21 6 C 1S 0.13028 -0.35790 -0.01651 -0.00923 -0.10132 22 1PX -0.09999 0.15248 0.03339 -0.06129 0.05870 23 1PY 0.48131 0.21165 0.06538 -0.12078 -0.00893 24 1PZ -0.06023 0.13979 0.04964 -0.10232 0.07122 25 7 H 1S -0.03590 -0.03700 -0.06508 0.15626 -0.04573 26 8 H 1S 0.09060 0.04855 -0.03067 0.07325 -0.02878 27 9 H 1S -0.02173 0.53423 -0.04749 0.16832 -0.19718 28 10 C 1S 0.10445 -0.00893 -0.09123 0.18152 0.11160 29 1PX 0.11081 -0.00326 -0.18383 0.38662 0.35686 30 1PY 0.00191 -0.01365 -0.07823 0.17935 -0.07455 31 1PZ 0.05955 -0.00086 -0.06412 0.14259 0.07557 32 11 C 1S -0.07708 0.02054 -0.00615 0.04109 -0.14389 33 1PX -0.01740 -0.03377 0.00747 -0.00679 -0.19138 34 1PY 0.07019 -0.05950 0.03697 -0.12311 0.31500 35 1PZ -0.04117 -0.01133 0.00823 -0.01805 -0.04350 36 12 H 1S -0.05689 -0.14514 -0.13406 0.29800 -0.30192 37 13 H 1S -0.11518 0.06270 -0.05496 0.14302 -0.00160 38 14 H 1S 0.01439 0.07514 -0.03087 0.08151 -0.06896 39 15 H 1S 0.03442 -0.06557 0.01939 -0.05646 -0.10138 40 16 H 1S 0.00223 0.02257 -0.01031 0.02027 0.23438 41 17 S 1S 0.00494 -0.00368 0.06924 0.02240 0.00472 42 1PX -0.00948 0.00377 0.00009 0.00590 -0.00483 43 1PY 0.00186 -0.00520 -0.00351 0.00836 -0.00463 44 1PZ 0.01974 -0.00391 -0.01140 -0.01068 -0.00296 45 1D 0 -0.01692 0.02254 -0.23220 -0.10615 0.01584 46 1D+1 0.02972 -0.03131 0.20294 0.04554 0.04543 47 1D-1 0.01111 -0.00652 0.25996 0.09775 0.02742 48 1D+2 -0.01571 0.00345 0.28609 0.14921 -0.01012 49 1D-2 0.00576 -0.04507 0.71211 0.32677 0.01514 50 18 O 1S -0.00281 -0.00083 -0.02237 -0.01295 -0.00080 51 1PX 0.00853 -0.00324 -0.02910 0.00653 -0.00419 52 1PY -0.00627 0.00371 -0.17666 -0.08269 -0.00800 53 1PZ -0.01703 0.00071 0.00206 -0.01205 0.01026 54 19 O 1S -0.00074 0.00062 -0.02660 -0.01087 0.00022 55 1PX 0.00740 -0.00391 0.06675 0.02245 0.00300 56 1PY -0.00360 0.01210 -0.18330 -0.08391 -0.00369 57 1PZ -0.00916 0.00197 0.04455 0.02584 -0.00606 46 47 48 49 50 V V V V V Eigenvalues -- 0.19979 0.20390 0.20507 0.20906 0.21038 1 1 C 1S -0.11578 0.01157 0.07464 0.09338 0.02888 2 1PX -0.01927 0.00654 -0.03268 0.09776 0.04090 3 1PY -0.20281 0.01621 -0.01588 0.17876 0.06705 4 1PZ -0.00359 0.00916 -0.03053 0.14095 0.05967 5 2 C 1S -0.14382 0.00401 -0.08311 0.09479 0.02547 6 1PX 0.10625 -0.00455 -0.01495 0.04673 0.00757 7 1PY 0.22570 -0.02674 -0.10828 -0.14751 -0.05772 8 1PZ 0.11744 0.00185 -0.00459 0.01212 0.02597 9 3 C 1S 0.07551 -0.00553 0.02268 0.07742 0.02968 10 1PX -0.07332 0.01096 0.06294 -0.01171 -0.00753 11 1PY -0.08065 -0.02288 -0.19782 -0.03906 -0.03032 12 1PZ -0.04586 0.00327 0.00635 -0.00406 -0.00718 13 4 C 1S 0.33125 -0.02192 0.15996 0.09694 0.04016 14 1PX -0.14203 0.02562 -0.01694 -0.03630 -0.01060 15 1PY 0.30752 -0.03915 0.04489 0.11793 0.03230 16 1PZ 0.00919 -0.00908 0.01981 0.00815 -0.00378 17 5 C 1S -0.17081 0.03127 -0.00826 -0.09583 -0.05993 18 1PX 0.03398 0.01917 0.05596 0.01108 -0.02004 19 1PY -0.16998 0.01112 0.07216 -0.20277 -0.09672 20 1PZ -0.01577 -0.01433 0.04791 0.01523 0.01855 21 6 C 1S 0.18006 -0.04512 0.05395 -0.40050 -0.17426 22 1PX -0.02221 -0.01705 0.02507 -0.07591 -0.03945 23 1PY -0.12059 -0.00019 0.03788 0.06799 0.01773 24 1PZ 0.04074 -0.01240 0.05385 -0.22070 -0.12982 25 7 H 1S -0.10756 0.08485 0.45074 0.01951 0.03737 26 8 H 1S -0.07252 -0.00328 -0.05434 -0.02202 -0.00826 27 9 H 1S 0.32567 -0.02519 -0.03864 -0.15084 -0.04955 28 10 C 1S -0.02490 0.00003 -0.00878 0.01693 -0.00645 29 1PX -0.10190 -0.01465 -0.13222 -0.09913 -0.04173 30 1PY -0.08882 0.09674 0.53491 0.05943 0.04836 31 1PZ -0.03604 0.01062 0.04674 -0.01769 -0.00354 32 11 C 1S -0.18044 0.02079 -0.01811 0.00584 -0.00108 33 1PX -0.20724 -0.01186 -0.25532 0.00368 0.03407 34 1PY 0.37961 -0.05873 0.00564 0.21639 0.09336 35 1PZ -0.04982 -0.00370 -0.11437 0.02742 0.02832 36 12 H 1S 0.27825 -0.03587 -0.07819 0.21564 0.11298 37 13 H 1S -0.14248 0.05063 -0.09816 0.46503 0.23168 38 14 H 1S -0.11442 0.04277 0.13782 -0.20159 -0.10051 39 15 H 1S -0.06631 -0.02530 -0.24240 0.02079 0.04627 40 16 H 1S 0.01672 -0.07338 -0.42057 -0.11454 -0.05489 41 17 S 1S 0.00387 -0.00076 0.00435 -0.00733 -0.00885 42 1PX -0.00779 -0.02117 0.00296 -0.00667 0.00682 43 1PY -0.00293 -0.00573 -0.00412 0.00550 0.03274 44 1PZ 0.00933 0.06476 -0.00815 0.00415 -0.01287 45 1D 0 0.05587 0.47412 -0.08589 -0.08478 0.33993 46 1D+1 0.08452 0.65057 -0.08085 -0.19349 0.22203 47 1D-1 -0.04280 -0.37875 0.05480 -0.35162 0.77120 48 1D+2 -0.02639 -0.27374 0.02816 0.08230 -0.02482 49 1D-2 0.03582 0.22605 -0.04011 0.11636 -0.20717 50 18 O 1S -0.00224 -0.00227 0.00071 0.00206 0.00886 51 1PX -0.00532 -0.00687 -0.00749 0.02003 -0.00589 52 1PY -0.00528 -0.01430 -0.00186 0.00669 0.02419 53 1PZ 0.00150 0.00032 0.00747 -0.04584 0.09266 54 19 O 1S -0.00005 -0.00032 -0.00111 0.00300 0.00308 55 1PX 0.00969 0.06331 -0.00534 -0.01880 0.00604 56 1PY -0.00380 -0.01440 0.00393 0.00247 -0.02177 57 1PZ -0.02169 -0.17664 0.02640 0.02327 -0.05025 51 52 53 54 55 V V V V V Eigenvalues -- 0.21302 0.21461 0.21494 0.21702 0.22344 1 1 C 1S 0.11567 0.09533 0.01512 0.01957 -0.48577 2 1PX -0.00117 0.00267 -0.01498 0.04460 -0.01746 3 1PY 0.09770 0.28063 0.15437 -0.08471 0.28844 4 1PZ -0.01822 -0.07993 -0.07907 0.11397 -0.20804 5 2 C 1S -0.01520 0.02246 0.01926 0.05056 0.03261 6 1PX -0.02506 -0.07706 -0.01792 0.04901 0.11662 7 1PY -0.04887 -0.17252 -0.08404 0.02659 -0.02247 8 1PZ -0.03415 -0.05209 -0.05569 0.02092 0.13780 9 3 C 1S 0.00211 0.09775 0.03818 0.11426 0.05858 10 1PX -0.08448 0.04906 0.02030 -0.13471 -0.06204 11 1PY -0.08704 0.10059 0.03503 0.05441 -0.08510 12 1PZ -0.02979 0.04230 0.01773 -0.04099 -0.03481 13 4 C 1S 0.01792 -0.07601 -0.03004 0.05836 0.07134 14 1PX -0.10787 0.07851 0.02618 0.10198 -0.01992 15 1PY -0.02893 0.12515 0.04775 0.14901 0.02033 16 1PZ -0.06507 0.04976 0.01596 0.08370 -0.00885 17 5 C 1S -0.04589 -0.15991 -0.07734 -0.06865 0.11859 18 1PX -0.07920 -0.06400 -0.05654 0.06749 0.08599 19 1PY -0.13728 -0.25756 -0.08041 0.01674 0.01052 20 1PZ -0.09934 -0.09522 -0.02473 0.07416 0.09239 21 6 C 1S 0.01411 -0.06935 0.03999 -0.08543 -0.02866 22 1PX 0.10916 0.13478 0.08985 -0.08767 -0.04037 23 1PY 0.12903 0.18310 0.09532 -0.01939 -0.24069 24 1PZ 0.18027 0.20764 0.17873 -0.16822 -0.02643 25 7 H 1S 0.44701 -0.14678 -0.03278 0.16520 0.10573 26 8 H 1S -0.00120 0.18182 0.14831 -0.13924 0.64879 27 9 H 1S -0.05832 -0.16037 -0.08400 -0.00615 0.00120 28 10 C 1S -0.40194 0.06668 0.00934 -0.34656 -0.13638 29 1PX 0.16435 -0.02658 -0.00038 0.09616 -0.01041 30 1PY 0.14174 -0.11442 -0.03419 -0.11635 0.01978 31 1PZ 0.07515 -0.03182 -0.00672 0.01784 0.00609 32 11 C 1S -0.14497 0.05336 0.01224 -0.22809 -0.01360 33 1PX 0.26053 -0.20794 -0.07530 -0.24947 -0.03493 34 1PY 0.11737 -0.11306 -0.04418 -0.25772 0.05344 35 1PZ 0.12841 -0.10212 -0.03829 -0.14286 -0.00602 36 12 H 1S 0.18725 0.34941 0.13727 -0.02094 -0.13161 37 13 H 1S -0.20586 -0.18952 -0.21191 0.21407 0.08347 38 14 H 1S -0.12238 0.13967 0.05731 0.48998 -0.01226 39 15 H 1S 0.35312 -0.25063 -0.08716 -0.12556 -0.02689 40 16 H 1S 0.28035 0.01871 0.01828 0.36936 0.07564 41 17 S 1S 0.00457 0.01932 -0.04017 -0.00332 0.00058 42 1PX -0.00059 0.00839 -0.01503 -0.00311 0.00262 43 1PY -0.01217 -0.04744 0.09824 0.00766 -0.00672 44 1PZ 0.00306 0.00273 0.01254 0.00130 -0.00678 45 1D 0 -0.06312 -0.28538 0.63421 0.03461 -0.04765 46 1D+1 0.03781 0.20896 -0.34140 -0.03872 0.01139 47 1D-1 -0.03059 0.05472 -0.05280 0.00903 0.00419 48 1D+2 -0.04562 -0.22711 0.42345 0.03399 -0.02938 49 1D-2 -0.00692 -0.09484 0.16852 0.00401 -0.00762 50 18 O 1S -0.00227 -0.01154 0.02816 0.00263 -0.00474 51 1PX -0.01157 -0.05559 0.10276 0.00770 -0.00758 52 1PY -0.00821 -0.04618 0.09610 0.01010 -0.00571 53 1PZ -0.00244 -0.00293 0.01453 0.00033 -0.01333 54 19 O 1S -0.00203 -0.01104 0.02009 0.00183 -0.00057 55 1PX 0.00715 0.03597 -0.06001 -0.00595 0.00041 56 1PY 0.00551 0.02238 -0.04807 -0.00269 0.00450 57 1PZ -0.00043 -0.00079 -0.02117 0.00040 0.00420 56 57 V V Eigenvalues -- 0.22858 0.25238 1 1 C 1S 0.01559 -0.00427 2 1PX 0.01261 -0.00129 3 1PY -0.06062 0.00289 4 1PZ 0.04031 0.00126 5 2 C 1S 0.02526 0.01071 6 1PX 0.00681 0.01675 7 1PY 0.05460 0.00084 8 1PZ -0.00519 -0.01675 9 3 C 1S -0.01686 0.00017 10 1PX -0.12004 0.00272 11 1PY -0.00117 -0.00022 12 1PZ -0.04828 -0.00148 13 4 C 1S -0.04147 0.00220 14 1PX 0.12330 -0.00274 15 1PY -0.18387 0.00017 16 1PZ 0.03707 -0.00138 17 5 C 1S -0.03880 0.00551 18 1PX 0.00174 0.00521 19 1PY 0.06494 -0.00542 20 1PZ 0.00923 -0.00786 21 6 C 1S 0.03920 -0.00409 22 1PX -0.01879 -0.00314 23 1PY 0.02473 -0.00391 24 1PZ -0.02942 -0.00559 25 7 H 1S 0.14958 0.00049 26 8 H 1S -0.07057 0.00478 27 9 H 1S 0.01280 -0.00164 28 10 C 1S -0.23774 0.00087 29 1PX 0.10171 0.00096 30 1PY -0.03504 0.00023 31 1PZ 0.02878 0.00140 32 11 C 1S 0.53968 -0.00165 33 1PX -0.13791 0.00066 34 1PY 0.13473 0.00129 35 1PZ -0.04452 0.00115 36 12 H 1S -0.00143 0.00106 37 13 H 1S -0.00292 0.00694 38 14 H 1S -0.40526 -0.00001 39 15 H 1S -0.49932 0.00172 40 16 H 1S 0.26760 -0.00004 41 17 S 1S -0.00080 0.06854 42 1PX 0.00215 0.24548 43 1PY 0.00401 0.04287 44 1PZ 0.00273 0.08439 45 1D 0 0.01327 -0.11905 46 1D+1 0.00141 0.40516 47 1D-1 0.00266 -0.15270 48 1D+2 0.00182 0.64922 49 1D-2 -0.00422 -0.37836 50 18 O 1S 0.00092 0.03436 51 1PX 0.00324 0.08460 52 1PY 0.00420 0.11263 53 1PZ 0.00014 0.02542 54 19 O 1S -0.00037 -0.13240 55 1PX 0.00106 0.32344 56 1PY -0.00070 -0.02717 57 1PZ -0.00173 0.11917 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09424 2 1PX 0.04578 1.08390 3 1PY -0.06136 -0.05587 1.06479 4 1PZ 0.01800 -0.05871 -0.02746 1.07667 5 2 C 1S 0.26868 -0.31460 -0.04112 -0.38341 1.15493 6 1PX 0.33616 0.09477 -0.11816 -0.60823 -0.05836 7 1PY 0.07133 -0.06861 0.08333 -0.07785 -0.06527 8 1PZ 0.32190 -0.64340 -0.01206 -0.12370 0.00995 9 3 C 1S -0.00103 0.02451 -0.01319 0.01205 0.26046 10 1PX -0.00471 0.02308 -0.00431 0.02277 0.25878 11 1PY 0.00384 -0.03041 0.01869 -0.02395 -0.36600 12 1PZ -0.00116 -0.00499 0.00984 0.00013 0.13645 13 4 C 1S -0.01714 0.01461 -0.01285 -0.00499 -0.01071 14 1PX -0.00481 -0.00411 -0.01230 -0.01128 0.00585 15 1PY 0.00966 -0.00628 -0.00197 -0.00729 0.01930 16 1PZ -0.00126 0.05195 -0.01732 -0.03674 0.00400 17 5 C 1S 0.00084 0.00371 -0.02018 0.00282 -0.02663 18 1PX -0.01495 -0.07045 -0.00319 0.05461 0.00794 19 1PY 0.01476 0.01810 0.03468 0.00077 0.02254 20 1PZ 0.01355 0.05760 -0.02628 -0.03309 -0.00271 21 6 C 1S 0.33519 0.18546 0.46207 0.11224 0.00469 22 1PX -0.11329 0.43032 -0.27359 -0.32816 0.01531 23 1PY -0.45843 -0.21831 -0.46793 -0.18205 0.00336 24 1PZ -0.18350 -0.29435 -0.14662 0.23247 0.00496 25 7 H 1S 0.00707 -0.00559 0.00132 -0.01078 -0.02186 26 8 H 1S 0.56090 0.14018 -0.65328 0.43895 -0.00796 27 9 H 1S -0.02758 0.02704 0.00809 0.02666 0.58680 28 10 C 1S 0.02202 -0.00469 -0.00489 -0.03751 -0.02191 29 1PX 0.02787 -0.04331 -0.00005 -0.02864 -0.01451 30 1PY -0.00025 -0.01966 0.00456 0.00768 0.02407 31 1PZ -0.01075 0.13327 -0.02293 -0.04927 -0.00440 32 11 C 1S 0.00214 -0.00399 -0.00021 0.00283 0.02043 33 1PX 0.00683 0.01147 -0.00121 -0.00984 0.01053 34 1PY -0.00358 0.00718 -0.00316 -0.00719 -0.02816 35 1PZ -0.01196 -0.03677 0.00531 0.03177 0.00554 36 12 H 1S 0.03992 0.01865 0.04920 0.01066 0.00720 37 13 H 1S -0.02255 -0.01631 -0.01492 0.00470 0.05085 38 14 H 1S -0.00181 -0.00249 0.00089 0.00330 -0.00861 39 15 H 1S -0.00024 0.00455 -0.00216 -0.00379 0.00442 40 16 H 1S -0.00780 0.00548 -0.00061 0.01613 0.05714 41 17 S 1S 0.00218 0.00674 0.00204 -0.00598 0.00742 42 1PX 0.00633 0.05872 -0.01614 -0.04285 0.00034 43 1PY -0.01658 -0.09151 0.01195 0.07704 -0.02104 44 1PZ -0.02834 -0.14240 0.04169 0.13738 -0.01849 45 1D 0 0.00624 0.02421 -0.00350 -0.02077 0.00279 46 1D+1 0.00621 0.02113 -0.00730 -0.02408 0.00223 47 1D-1 -0.00030 -0.00436 -0.00291 0.00008 0.00102 48 1D+2 -0.00229 -0.02113 0.00302 0.01453 -0.00264 49 1D-2 0.00263 0.02063 -0.00290 -0.01602 0.00182 50 18 O 1S -0.00908 -0.04295 0.00811 0.03115 -0.00046 51 1PX -0.00048 0.04665 -0.00835 -0.02710 -0.04572 52 1PY -0.00746 -0.02737 0.00427 0.02156 -0.03018 53 1PZ -0.01185 -0.00539 0.00552 -0.00262 0.03788 54 19 O 1S 0.00004 -0.00655 0.00100 0.00246 -0.00014 55 1PX -0.00083 0.00125 0.00489 0.00995 0.00081 56 1PY 0.00889 0.04475 -0.00644 -0.03531 0.00583 57 1PZ 0.01386 0.08083 -0.02101 -0.07381 0.00587 6 7 8 9 10 6 1PX 0.81843 7 1PY 0.01281 1.01693 8 1PZ 0.13967 0.03800 0.83535 9 3 C 1S -0.20599 0.38547 -0.18156 1.09617 10 1PX -0.05136 0.33786 -0.22902 0.03305 0.96488 11 1PY 0.27622 -0.38830 0.22032 0.01023 -0.00599 12 1PZ -0.20137 0.17624 0.13386 -0.01489 0.00573 13 4 C 1S 0.01296 -0.02395 0.00313 0.29087 0.16835 14 1PX 0.01335 0.01541 -0.00933 -0.14409 0.04907 15 1PY -0.02104 0.02828 -0.00921 -0.43816 -0.22253 16 1PZ 0.00128 0.01614 -0.00562 -0.13121 -0.11717 17 5 C 1S -0.01025 -0.01633 -0.00781 -0.01200 -0.00674 18 1PX -0.17239 0.00740 0.15949 0.01502 0.01058 19 1PY 0.01675 0.00716 0.01361 0.00898 -0.00558 20 1PZ 0.14365 0.01092 -0.17395 0.02860 0.01716 21 6 C 1S 0.00247 -0.00457 -0.00659 -0.01947 -0.01225 22 1PX 0.06635 -0.00036 -0.05616 0.02308 0.00154 23 1PY 0.01288 0.00701 0.01501 0.00111 0.00638 24 1PZ -0.03440 -0.01142 0.05548 -0.00135 0.00386 25 7 H 1S -0.00018 -0.02296 0.01301 -0.01146 0.01807 26 8 H 1S -0.01356 -0.01823 0.02172 0.04069 0.03983 27 9 H 1S -0.22108 -0.71688 -0.22670 -0.02871 -0.02525 28 10 C 1S -0.00338 0.00360 0.01380 0.32344 -0.47133 29 1PX 0.00950 -0.02614 0.00416 0.49034 -0.41397 30 1PY 0.02353 0.00111 -0.01368 0.13091 -0.11594 31 1PZ -0.07761 -0.01108 0.04781 0.08783 -0.50076 32 11 C 1S -0.02028 0.02844 -0.00749 -0.01262 -0.00322 33 1PX 0.00825 0.01765 -0.02472 0.00167 0.00159 34 1PY 0.03220 -0.03342 0.00469 0.02920 0.02361 35 1PZ -0.05500 0.00199 0.05057 0.01456 0.00311 36 12 H 1S 0.00538 0.00325 -0.00156 0.04058 0.02107 37 13 H 1S 0.04806 0.01140 0.05604 0.00342 0.00101 38 14 H 1S 0.00424 -0.01210 0.00570 0.05520 0.02472 39 15 H 1S 0.00216 0.00550 -0.00574 -0.01509 -0.00538 40 16 H 1S -0.02747 0.05322 -0.04057 -0.00093 0.00599 41 17 S 1S 0.05277 0.00365 -0.05634 0.00005 0.00430 42 1PX 0.00300 0.00625 -0.00984 0.00213 -0.00777 43 1PY 0.03004 0.00267 -0.01728 -0.01635 -0.03162 44 1PZ -0.08707 -0.00762 0.07654 -0.01894 -0.02967 45 1D 0 0.01080 0.00359 -0.01169 0.00239 0.00117 46 1D+1 0.00405 -0.00235 0.00116 0.00282 0.00615 47 1D-1 -0.03700 -0.00412 0.03603 0.00131 0.00318 48 1D+2 0.00646 -0.00339 0.00041 -0.00327 0.00111 49 1D-2 -0.00752 -0.00253 0.00527 0.00059 0.00432 50 18 O 1S 0.06126 0.01206 -0.05520 -0.00909 -0.00712 51 1PX -0.25394 -0.03241 0.25255 0.00741 -0.03185 52 1PY -0.07247 0.00132 0.07923 -0.01110 0.01213 53 1PZ 0.25933 0.03916 -0.23626 -0.01045 -0.00846 54 19 O 1S 0.00058 -0.00096 0.00265 0.00083 0.00281 55 1PX -0.00391 0.00005 -0.00456 -0.00332 -0.00669 56 1PY -0.02927 -0.00251 0.02501 0.00790 0.01114 57 1PZ 0.03117 0.00354 -0.03155 0.00809 0.01212 11 12 13 14 15 11 1PY 0.95878 12 1PZ 0.00229 0.96598 13 4 C 1S 0.43238 0.10258 1.08574 14 1PX -0.21489 -0.11716 0.02075 0.95775 15 1PY -0.52098 -0.16252 -0.01089 -0.01001 0.94259 16 1PZ -0.18119 0.15767 -0.02778 -0.01129 -0.01112 17 5 C 1S -0.02106 -0.00453 0.26308 0.37761 0.02353 18 1PX 0.03325 -0.00355 -0.34206 -0.28885 -0.01749 19 1PY 0.01653 -0.00574 -0.03879 -0.03342 0.08572 20 1PZ 0.02674 0.00520 -0.32407 -0.49126 -0.03416 21 6 C 1S -0.00263 -0.00490 -0.00263 -0.00868 0.00158 22 1PX -0.02270 0.04793 0.00166 -0.00154 0.01734 23 1PY -0.01946 -0.00571 -0.00668 -0.02134 0.00243 24 1PZ 0.01590 -0.02356 0.02138 0.04088 0.00496 25 7 H 1S -0.01031 -0.00709 0.05426 -0.02484 -0.06777 26 8 H 1S -0.04634 0.00610 0.00330 -0.00125 -0.00324 27 9 H 1S 0.03510 -0.02405 0.04034 -0.01945 -0.05517 28 10 C 1S -0.08117 -0.16422 -0.01102 0.00720 0.01033 29 1PX -0.11135 -0.43688 -0.01740 0.00182 0.02647 30 1PY 0.10186 -0.14953 -0.02702 -0.00188 0.02741 31 1PZ -0.03727 0.75229 0.00691 -0.00597 -0.00968 32 11 C 1S -0.01365 -0.00127 0.32559 -0.27547 0.41453 33 1PX -0.01249 -0.00488 0.28815 0.10305 0.35470 34 1PY 0.02559 0.00808 -0.43064 0.38811 -0.37055 35 1PZ 0.02368 0.01375 0.00130 -0.43793 -0.01574 36 12 H 1S 0.05358 0.00977 -0.02038 -0.02406 0.00595 37 13 H 1S 0.00232 0.00279 0.04005 0.05457 0.00219 38 14 H 1S 0.06931 0.01585 -0.01129 0.01968 0.00330 39 15 H 1S -0.01923 -0.00681 -0.00277 -0.00778 -0.01739 40 16 H 1S 0.01066 0.01146 -0.01422 0.00859 0.01802 41 17 S 1S -0.00496 -0.00044 -0.00945 -0.00125 -0.00189 42 1PX -0.01969 0.01440 -0.03652 -0.06690 0.01060 43 1PY 0.01515 0.01913 0.00330 0.00933 0.00532 44 1PZ 0.02123 0.01487 0.01412 0.02800 -0.00476 45 1D 0 -0.00650 0.00293 -0.00791 -0.01339 0.00103 46 1D+1 -0.00032 -0.00670 -0.00161 -0.00770 0.00118 47 1D-1 -0.00186 -0.00391 0.00385 0.00988 0.00036 48 1D+2 0.01098 -0.00700 0.01388 0.02367 -0.00420 49 1D-2 -0.00215 -0.00318 -0.00654 -0.01226 0.00000 50 18 O 1S 0.00314 0.00699 -0.00271 -0.00436 0.00071 51 1PX -0.00149 0.04611 0.02031 0.02181 -0.00322 52 1PY 0.00603 -0.02575 -0.00929 0.00491 0.00396 53 1PZ 0.00215 0.01751 -0.02048 -0.02676 0.00394 54 19 O 1S 0.00410 -0.00414 0.00876 0.01306 -0.00145 55 1PX -0.00629 0.00855 -0.01162 -0.00887 0.00188 56 1PY -0.00482 -0.00376 0.00376 0.00175 -0.00294 57 1PZ -0.01736 -0.00280 -0.01895 -0.03122 0.00210 16 17 18 19 20 16 1PZ 0.94437 17 5 C 1S 0.27881 1.14156 18 1PX -0.43595 0.01419 1.06214 19 1PY -0.03613 0.06883 0.03915 1.05603 20 1PZ -0.09484 0.03070 -0.06858 0.01201 1.07092 21 6 C 1S 0.00198 0.26196 0.16348 -0.40018 0.17595 22 1PX -0.01217 -0.15077 0.36738 0.17893 -0.41188 23 1PY 0.00039 0.39549 0.17434 -0.44015 0.28973 24 1PZ 0.00642 -0.24479 -0.32445 0.31351 0.12000 25 7 H 1S -0.02023 -0.00855 0.00792 0.00313 0.01218 26 8 H 1S 0.00204 0.05020 0.02474 -0.06624 0.03216 27 9 H 1S -0.01564 0.00726 -0.00534 -0.00335 0.00458 28 10 C 1S 0.00401 0.01942 -0.02937 -0.00340 -0.01850 29 1PX 0.00824 0.02861 -0.02496 -0.00392 -0.04211 30 1PY 0.00484 0.01187 -0.00246 -0.00090 -0.02146 31 1PZ 0.00593 -0.00116 -0.05202 0.00359 0.05324 32 11 C 1S -0.08089 -0.01960 -0.00027 -0.00920 0.00443 33 1PX -0.33264 -0.02635 -0.00832 0.00540 0.05291 34 1PY 0.02423 -0.00658 -0.01378 -0.00832 -0.00503 35 1PZ 0.70886 -0.00692 0.02475 0.01881 -0.06541 36 12 H 1S -0.01501 0.59299 0.23476 0.69406 0.25891 37 13 H 1S 0.02286 -0.01178 -0.01047 0.01687 0.01621 38 14 H 1S 0.00479 -0.02125 0.01374 0.00692 0.01861 39 15 H 1S 0.00286 0.05654 -0.04734 0.00205 -0.05491 40 16 H 1S 0.00275 0.00443 -0.00091 -0.00189 -0.00645 41 17 S 1S -0.01096 0.00557 0.04914 -0.01692 -0.04278 42 1PX 0.04059 -0.04830 -0.12044 0.02709 0.16880 43 1PY -0.01598 0.02392 0.10286 0.00939 -0.10917 44 1PZ -0.00728 0.08330 0.32098 -0.04723 -0.32133 45 1D 0 0.00475 -0.00034 -0.00282 -0.00915 0.02139 46 1D+1 0.00183 -0.01854 -0.07171 0.01658 0.07251 47 1D-1 -0.00118 0.01067 0.02438 0.00255 -0.02713 48 1D+2 -0.00814 0.01076 0.01505 -0.00848 -0.03805 49 1D-2 0.00728 -0.00921 -0.02830 0.00138 0.04035 50 18 O 1S 0.00018 0.00230 0.03178 0.00204 -0.02917 51 1PX -0.00067 0.01140 -0.02318 0.00725 0.00930 52 1PY -0.00127 -0.00787 -0.01171 0.01406 0.02046 53 1PZ -0.00304 -0.02511 -0.03574 0.01142 0.04037 54 19 O 1S -0.00641 0.00415 -0.00183 -0.00018 -0.01061 55 1PX -0.00419 0.01087 0.08147 -0.01527 -0.05487 56 1PY 0.00541 -0.00646 -0.04075 -0.00497 0.03696 57 1PZ 0.01165 -0.04400 -0.15699 0.01816 0.16918 21 22 23 24 25 21 6 C 1S 1.10301 22 1PX 0.04817 0.95829 23 1PY 0.00603 0.01846 0.94844 24 1PZ 0.04948 0.08313 0.00413 1.01013 25 7 H 1S -0.00158 -0.00042 -0.00198 0.00107 0.83807 26 8 H 1S -0.01795 -0.00774 0.00161 0.01556 -0.00391 27 9 H 1S 0.04100 -0.02076 -0.04987 -0.01754 0.02369 28 10 C 1S 0.00317 -0.00148 0.00084 0.00017 0.55887 29 1PX 0.00692 -0.01396 -0.00044 0.00566 -0.20980 30 1PY 0.00325 -0.00701 -0.00004 0.00269 -0.75995 31 1PZ -0.00157 0.03535 -0.00465 -0.01962 -0.16759 32 11 C 1S 0.02272 0.00402 0.02636 -0.02752 0.00599 33 1PX 0.02270 -0.05064 0.03472 -0.00031 -0.00949 34 1PY -0.01522 -0.02292 -0.01611 0.02934 -0.00088 35 1PZ -0.00366 0.13343 -0.02575 -0.05566 0.00791 36 12 H 1S -0.02318 -0.00266 -0.01821 0.01617 0.00959 37 13 H 1S 0.56212 0.40219 0.12203 0.68437 0.00084 38 14 H 1S 0.00653 -0.00180 0.00702 -0.00812 0.00658 39 15 H 1S -0.00816 -0.00219 -0.01017 0.01378 -0.00126 40 16 H 1S -0.00090 0.00231 0.00143 -0.00063 0.00561 41 17 S 1S -0.00494 -0.04591 0.00028 0.02174 -0.00026 42 1PX -0.00885 -0.01515 -0.00156 0.02499 -0.00168 43 1PY -0.01439 -0.04691 -0.00136 0.04564 0.00223 44 1PZ 0.04164 0.10323 0.01299 -0.10388 0.00135 45 1D 0 0.00636 0.00046 0.00568 -0.01077 -0.00061 46 1D+1 -0.00829 -0.00911 -0.00523 0.01720 0.00004 47 1D-1 0.00319 0.03341 0.00269 -0.02005 -0.00077 48 1D+2 0.00400 0.01140 0.00183 -0.01000 0.00112 49 1D-2 0.00083 0.00098 0.00146 -0.00298 -0.00041 50 18 O 1S -0.00314 -0.01848 -0.00102 0.01423 0.00120 51 1PX 0.00887 0.08539 0.00107 -0.05687 -0.00242 52 1PY -0.00322 0.02863 0.00166 -0.01502 -0.00098 53 1PZ -0.03922 -0.15713 -0.00768 0.11710 0.00240 54 19 O 1S -0.00188 0.00039 -0.00060 -0.00009 0.00043 55 1PX 0.01116 -0.00231 0.00584 -0.00739 -0.00096 56 1PY 0.00518 0.01824 0.00089 -0.01571 -0.00076 57 1PZ -0.02390 -0.05002 -0.00874 0.04699 -0.00164 26 27 28 29 30 26 8 H 1S 0.83082 27 9 H 1S -0.00704 0.84808 28 10 C 1S -0.00453 -0.00914 1.12538 29 1PX -0.00862 -0.00628 -0.06179 1.04060 30 1PY -0.00067 -0.00884 -0.01952 -0.03449 1.15097 31 1PZ 0.00303 0.01307 -0.00784 0.01978 -0.00205 32 11 C 1S 0.00645 -0.00815 -0.01849 0.00498 -0.01338 33 1PX 0.00520 -0.00529 0.01875 -0.03488 0.00080 34 1PY -0.00552 0.01133 0.01064 -0.00342 -0.00343 35 1PZ 0.00041 0.00361 -0.01158 0.04131 0.03033 36 12 H 1S -0.01163 0.00883 -0.00648 -0.01044 -0.00598 37 13 H 1S -0.02020 -0.01585 0.00597 0.00806 0.00100 38 14 H 1S 0.00078 0.01033 0.00627 -0.00452 0.00315 39 15 H 1S -0.00104 -0.00307 0.00077 0.00307 0.01025 40 16 H 1S 0.00937 0.00462 0.54867 -0.56645 0.57371 41 17 S 1S 0.00444 0.00605 0.00297 -0.00271 -0.00201 42 1PX -0.00591 -0.01026 -0.00596 -0.00342 0.00118 43 1PY 0.00044 -0.02069 0.00408 -0.00355 -0.00658 44 1PZ 0.01784 0.00181 0.00138 0.01329 0.00345 45 1D 0 -0.00160 -0.00273 -0.00114 -0.00183 0.00014 46 1D+1 -0.00400 0.00144 -0.00010 -0.00187 -0.00059 47 1D-1 -0.00061 0.00233 -0.00166 0.00297 0.00278 48 1D+2 0.00097 0.00087 0.00252 -0.00066 -0.00140 49 1D-2 -0.00042 0.00582 -0.00021 0.00018 0.00068 50 18 O 1S 0.00795 0.00294 0.00531 0.00038 -0.00230 51 1PX -0.00989 -0.01056 -0.01723 0.01803 0.01276 52 1PY 0.00049 -0.00570 0.00593 -0.00126 -0.00174 53 1PZ 0.02106 0.00481 0.01317 -0.00831 -0.00941 54 19 O 1S -0.00041 0.00072 0.00090 -0.00010 -0.00052 55 1PX 0.00310 0.00281 -0.00055 0.00145 0.00101 56 1PY -0.00361 0.00732 -0.00275 0.00336 0.00369 57 1PZ -0.00712 -0.00089 -0.00209 -0.00588 -0.00057 31 32 33 34 35 31 1PZ 1.02760 32 11 C 1S -0.00769 1.12086 33 1PX 0.09706 -0.03399 1.10035 34 1PY 0.04188 0.05442 0.04771 1.07167 35 1PZ -0.23710 0.00055 0.04033 0.01208 1.09728 36 12 H 1S 0.00539 -0.00976 0.00208 0.00820 -0.00166 37 13 H 1S -0.00341 -0.00583 -0.00962 0.00558 0.00558 38 14 H 1S 0.00391 0.55943 0.30123 0.71051 0.23228 39 15 H 1S -0.00092 0.54995 -0.73439 0.00372 -0.34851 40 16 H 1S -0.10791 0.00117 -0.00386 -0.00897 -0.00413 41 17 S 1S 0.02143 0.00506 -0.01262 -0.01155 0.03724 42 1PX -0.01680 -0.00319 0.01167 0.00486 -0.02491 43 1PY 0.03613 0.00164 -0.01212 -0.00652 0.03270 44 1PZ -0.02467 0.00666 -0.04543 -0.01821 0.10634 45 1D 0 -0.00060 0.00099 -0.00103 -0.00185 0.00459 46 1D+1 0.00441 -0.00092 0.01319 0.00430 -0.02907 47 1D-1 -0.01643 -0.00041 -0.00372 -0.00043 0.00523 48 1D+2 0.01253 -0.00179 0.00189 0.00425 -0.01038 49 1D-2 -0.00166 0.00068 0.00146 -0.00069 -0.00098 50 18 O 1S 0.02458 0.00144 -0.00427 -0.00332 0.01315 51 1PX -0.13214 -0.00550 0.01543 0.01316 -0.04673 52 1PY 0.03343 0.00369 -0.00553 -0.00672 0.01853 53 1PZ 0.07658 0.00400 0.00680 -0.00483 -0.00334 54 19 O 1S 0.00404 -0.00051 0.00294 0.00196 -0.00827 55 1PX -0.00492 0.00323 -0.02257 -0.01103 0.05591 56 1PY -0.02537 -0.00165 0.00847 0.00475 -0.02278 57 1PZ 0.00375 -0.00207 0.01965 0.00613 -0.04389 36 37 38 39 40 36 12 H 1S 0.82452 37 13 H 1S -0.00653 0.85067 38 14 H 1S 0.02045 -0.00369 0.83864 39 15 H 1S 0.00617 0.00947 0.00730 0.84075 40 16 H 1S -0.00263 -0.00104 -0.00143 0.03174 0.83847 41 17 S 1S 0.00256 0.00911 0.00138 -0.00153 -0.00016 42 1PX 0.00288 -0.00400 -0.00151 -0.00431 0.00207 43 1PY 0.01104 0.00403 0.00202 -0.00103 -0.00571 44 1PZ 0.00444 0.00003 0.00154 0.00068 -0.00500 45 1D 0 -0.00138 -0.00306 0.00017 -0.00113 0.00099 46 1D+1 0.00377 0.00247 -0.00025 -0.00034 0.00064 47 1D-1 0.00504 0.00012 -0.00065 0.00151 0.00125 48 1D+2 -0.00614 -0.00066 0.00000 0.00226 -0.00106 49 1D-2 0.00093 -0.00126 -0.00015 -0.00088 0.00069 50 18 O 1S 0.00250 0.00193 0.00037 -0.00106 -0.00241 51 1PX 0.00703 -0.00322 -0.00014 0.00344 0.00291 52 1PY 0.01268 0.00223 -0.00151 0.00017 -0.00035 53 1PZ 0.00098 0.01637 0.00068 -0.00498 -0.00554 54 19 O 1S -0.00021 0.00077 0.00006 0.00115 -0.00020 55 1PX -0.00154 -0.00160 0.00052 -0.00159 -0.00006 56 1PY -0.00500 -0.00344 -0.00040 0.00118 0.00252 57 1PZ 0.00067 0.00654 -0.00054 -0.00218 0.00309 41 42 43 44 45 41 17 S 1S 1.88962 42 1PX -0.12287 0.76263 43 1PY 0.23412 -0.05227 0.92699 44 1PZ -0.12682 -0.01218 -0.02925 0.89670 45 1D 0 0.05136 -0.05495 0.09501 -0.00554 0.04932 46 1D+1 -0.04394 0.07769 -0.06863 0.05875 0.00163 47 1D-1 -0.02822 -0.00626 -0.01254 -0.01674 -0.01101 48 1D+2 -0.07467 0.13428 -0.00990 0.05343 -0.04117 49 1D-2 -0.05755 -0.04123 -0.05501 -0.00086 -0.03950 50 18 O 1S 0.02946 -0.10039 -0.19846 -0.01453 -0.02028 51 1PX 0.13816 0.16333 -0.44426 -0.10407 0.00916 52 1PY 0.12119 -0.39570 -0.58242 -0.07466 -0.13215 53 1PZ 0.05362 -0.12077 -0.17134 0.48913 -0.09694 54 19 O 1S 0.07573 0.32595 -0.05884 0.12186 -0.02904 55 1PX -0.21466 -0.55065 0.26652 -0.46910 0.02762 56 1PY -0.04098 0.17274 0.42423 0.06236 -0.08452 57 1PZ -0.03786 -0.43284 0.09968 0.39843 0.19887 46 47 48 49 50 46 1D+1 0.08283 47 1D-1 0.01224 0.02168 48 1D+2 0.03237 0.00754 0.09029 49 1D-2 0.02895 0.03808 0.01287 0.12410 50 18 O 1S 0.00995 0.01909 -0.00264 0.03381 1.94954 51 1PX -0.04425 0.04580 -0.21680 0.06001 -0.04985 52 1PY 0.10868 0.08886 0.08791 0.25766 -0.14046 53 1PZ -0.14049 -0.08201 -0.04180 0.06938 -0.05701 54 19 O 1S 0.04583 -0.00157 0.05955 -0.00505 0.01444 55 1PX -0.23269 0.01436 -0.18717 0.04795 0.00182 56 1PY 0.09211 0.12754 0.08116 0.37215 0.08082 57 1PZ 0.16853 -0.00840 -0.19249 0.01822 -0.01014 51 52 53 54 55 51 1PX 1.62813 52 1PY -0.24030 1.47531 53 1PZ 0.07825 -0.07826 1.64027 54 19 O 1S -0.05852 0.05914 -0.02533 1.88525 55 1PX 0.14688 -0.01112 0.16458 0.24880 1.36940 56 1PY 0.13664 0.19829 0.06169 -0.03140 0.00813 57 1PZ 0.12518 -0.04134 -0.18943 0.09077 -0.07322 56 57 56 1PY 1.72661 57 1PZ 0.00529 1.62458 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09424 2 1PX 0.00000 1.08390 3 1PY 0.00000 0.00000 1.06479 4 1PZ 0.00000 0.00000 0.00000 1.07667 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15493 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.81843 7 1PY 0.00000 1.01693 8 1PZ 0.00000 0.00000 0.83535 9 3 C 1S 0.00000 0.00000 0.00000 1.09617 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96488 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 0.95878 12 1PZ 0.00000 0.96598 13 4 C 1S 0.00000 0.00000 1.08574 14 1PX 0.00000 0.00000 0.00000 0.95775 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94259 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94437 17 5 C 1S 0.00000 1.14156 18 1PX 0.00000 0.00000 1.06214 19 1PY 0.00000 0.00000 0.00000 1.05603 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07092 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10301 22 1PX 0.00000 0.95829 23 1PY 0.00000 0.00000 0.94844 24 1PZ 0.00000 0.00000 0.00000 1.01013 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83807 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83082 27 9 H 1S 0.00000 0.84808 28 10 C 1S 0.00000 0.00000 1.12538 29 1PX 0.00000 0.00000 0.00000 1.04060 30 1PY 0.00000 0.00000 0.00000 0.00000 1.15097 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.02760 32 11 C 1S 0.00000 1.12086 33 1PX 0.00000 0.00000 1.10035 34 1PY 0.00000 0.00000 0.00000 1.07167 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.09728 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 0.82452 37 13 H 1S 0.00000 0.85067 38 14 H 1S 0.00000 0.00000 0.83864 39 15 H 1S 0.00000 0.00000 0.00000 0.84075 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83847 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 17 S 1S 1.88962 42 1PX 0.00000 0.76263 43 1PY 0.00000 0.00000 0.92699 44 1PZ 0.00000 0.00000 0.00000 0.89670 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04932 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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+1 0.08283 47 1D-1 0.00000 0.02168 48 1D+2 0.00000 0.00000 0.09029 49 1D-2 0.00000 0.00000 0.00000 0.12410 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.94954 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.62813 52 1PY 0.00000 1.47531 53 1PZ 0.00000 0.00000 1.64027 54 19 O 1S 0.00000 0.00000 0.00000 1.88525 55 1PX 0.00000 0.00000 0.00000 0.00000 1.36940 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 1.72661 57 1PZ 0.00000 1.62458 Gross orbital populations: 1 1 1 C 1S 1.09424 2 1PX 1.08390 3 1PY 1.06479 4 1PZ 1.07667 5 2 C 1S 1.15493 6 1PX 0.81843 7 1PY 1.01693 8 1PZ 0.83535 9 3 C 1S 1.09617 10 1PX 0.96488 11 1PY 0.95878 12 1PZ 0.96598 13 4 C 1S 1.08574 14 1PX 0.95775 15 1PY 0.94259 16 1PZ 0.94437 17 5 C 1S 1.14156 18 1PX 1.06214 19 1PY 1.05603 20 1PZ 1.07092 21 6 C 1S 1.10301 22 1PX 0.95829 23 1PY 0.94844 24 1PZ 1.01013 25 7 H 1S 0.83807 26 8 H 1S 0.83082 27 9 H 1S 0.84808 28 10 C 1S 1.12538 29 1PX 1.04060 30 1PY 1.15097 31 1PZ 1.02760 32 11 C 1S 1.12086 33 1PX 1.10035 34 1PY 1.07167 35 1PZ 1.09728 36 12 H 1S 0.82452 37 13 H 1S 0.85067 38 14 H 1S 0.83864 39 15 H 1S 0.84075 40 16 H 1S 0.83847 41 17 S 1S 1.88962 42 1PX 0.76263 43 1PY 0.92699 44 1PZ 0.89670 45 1D 0 0.04932 46 1D+1 0.08283 47 1D-1 0.02168 48 1D+2 0.09029 49 1D-2 0.12410 50 18 O 1S 1.94954 51 1PX 1.62813 52 1PY 1.47531 53 1PZ 1.64027 54 19 O 1S 1.88525 55 1PX 1.36940 56 1PY 1.72661 57 1PZ 1.62458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319607 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.825642 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.985803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.330656 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.019879 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848080 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.344556 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.390157 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824521 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850667 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838638 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840750 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838469 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.844167 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.693249 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.605826 Mulliken charges: 1 1 C -0.319607 2 C 0.174358 3 C 0.014197 4 C 0.069550 5 C -0.330656 6 C -0.019879 7 H 0.161934 8 H 0.169183 9 H 0.151920 10 C -0.344556 11 C -0.390157 12 H 0.175479 13 H 0.149333 14 H 0.161362 15 H 0.159250 16 H 0.161531 17 S 1.155833 18 O -0.693249 19 O -0.605826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150424 2 C 0.326278 3 C 0.014197 4 C 0.069550 5 C -0.155176 6 C 0.129454 10 C -0.021092 11 C -0.069544 17 S 1.155833 18 O -0.693249 19 O -0.605826 APT charges: 1 1 C -0.319607 2 C 0.174358 3 C 0.014197 4 C 0.069550 5 C -0.330656 6 C -0.019879 7 H 0.161934 8 H 0.169183 9 H 0.151920 10 C -0.344556 11 C -0.390157 12 H 0.175479 13 H 0.149333 14 H 0.161362 15 H 0.159250 16 H 0.161531 17 S 1.155833 18 O -0.693249 19 O -0.605826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.150424 2 C 0.326278 3 C 0.014197 4 C 0.069550 5 C -0.155176 6 C 0.129454 10 C -0.021092 11 C -0.069544 17 S 1.155833 18 O -0.693249 19 O -0.605826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7388 Y= 1.6304 Z= 0.7672 Tot= 4.1503 N-N= 3.466104486057D+02 E-N=-6.219822822695D+02 KE=-3.418085751606D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.146101 -0.902338 2 O -1.109371 -1.084513 3 O -1.022407 -1.020968 4 O -1.013452 -1.013833 5 O -0.956578 -0.795072 6 O -0.900777 -0.903545 7 O -0.845827 -0.849158 8 O -0.786078 -0.782890 9 O -0.758641 -0.641743 10 O -0.722789 -0.722840 11 O -0.635465 -0.623377 12 O -0.616675 -0.579217 13 O -0.609912 -0.622837 14 O -0.562210 -0.462565 15 O -0.544802 -0.434620 16 O -0.536447 -0.503666 17 O -0.533706 -0.509816 18 O -0.517646 -0.533122 19 O -0.504798 -0.479847 20 O -0.494387 -0.381435 21 O -0.479818 -0.401237 22 O -0.452877 -0.428135 23 O -0.440105 -0.429130 24 O -0.421860 -0.389915 25 O -0.413585 -0.385026 26 O -0.386641 -0.285193 27 O -0.364406 -0.318809 28 O -0.360650 -0.280354 29 O -0.304380 -0.325227 30 V -0.043531 -0.295086 31 V -0.036190 -0.172912 32 V 0.008809 -0.235331 33 V 0.018264 -0.212798 34 V 0.041648 -0.122591 35 V 0.043881 -0.199650 36 V 0.074856 -0.235316 37 V 0.122337 -0.214306 38 V 0.127994 -0.242824 39 V 0.141199 -0.219397 40 V 0.150598 -0.221647 41 V 0.165885 -0.200533 42 V 0.177844 -0.251366 43 V 0.189035 -0.114695 44 V 0.189911 -0.188287 45 V 0.195250 -0.202035 46 V 0.199794 -0.209894 47 V 0.203902 -0.119197 48 V 0.205068 -0.227706 49 V 0.209064 -0.216600 50 V 0.210378 -0.146373 51 V 0.213017 -0.244287 52 V 0.214614 -0.197226 53 V 0.214941 -0.139112 54 V 0.217023 -0.241012 55 V 0.223439 -0.245821 56 V 0.228584 -0.252410 57 V 0.252376 -0.030232 Total kinetic energy from orbitals=-3.418085751606D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.952 14.555 114.430 9.149 8.873 64.872 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 -0.055651217 -0.057067599 -0.005884063 2 6 0.064075123 0.026693987 -0.021050195 3 6 -0.009802926 -0.003105773 0.022601472 4 6 -0.002660823 0.003972287 0.029293047 5 6 0.038527008 -0.061302216 -0.028795093 6 6 -0.018662288 0.094000210 0.018288496 7 1 -0.002140466 -0.000235478 0.001216946 8 1 0.021746821 -0.003729349 0.007425230 9 1 0.004307308 0.011334951 0.002485388 10 6 -0.021360655 0.008665031 -0.012520551 11 6 -0.016026501 0.008337344 -0.014790050 12 1 -0.005564443 -0.013933398 -0.004250678 13 1 0.017806460 -0.011257192 0.003734087 14 1 -0.001540536 -0.000058220 0.002084921 15 1 0.001773252 0.001657232 -0.005403285 16 1 0.000283316 0.000793512 -0.006096357 17 16 -0.030545094 -0.091625477 0.002520541 18 8 0.028117530 0.077960564 0.013974256 19 8 -0.012681869 0.008899585 -0.004834114 ------------------------------------------------------------------- Cartesian Forces: Max 0.094000210 RMS 0.029053572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092694292 RMS 0.016323640 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 --- -0.16538 -0.00021 0.00490 0.01024 0.01316 Eigenvalues --- 0.01680 0.01782 0.01890 0.02110 0.02163 Eigenvalues --- 0.02590 0.02665 0.03125 0.04438 0.04569 Eigenvalues --- 0.05947 0.06603 0.08587 0.08707 0.09319 Eigenvalues --- 0.09548 0.10168 0.10469 0.10848 0.11084 Eigenvalues --- 0.11134 0.13327 0.13729 0.15066 0.16146 Eigenvalues --- 0.17571 0.17916 0.24161 0.25272 0.25575 Eigenvalues --- 0.26905 0.26981 0.27021 0.27913 0.28075 Eigenvalues --- 0.28793 0.32377 0.37848 0.39012 0.40771 Eigenvalues --- 0.45828 0.47524 0.69053 0.78577 0.79570 Eigenvalues --- 0.80648 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.61015 -0.50608 -0.21623 0.18976 -0.18177 D36 D28 R2 A28 D3 1 -0.17314 0.16449 0.16161 0.13086 0.12327 RFO step: Lambda0=4.830645800D-03 Lambda=-8.64232927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.10314538 RMS(Int)= 0.00852716 Iteration 2 RMS(Cart)= 0.01360663 RMS(Int)= 0.00210082 Iteration 3 RMS(Cart)= 0.00013449 RMS(Int)= 0.00209818 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00209818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69679 -0.01255 0.00000 -0.01154 -0.01093 2.68587 R2 2.53821 0.03519 0.00000 0.02661 0.02728 2.56550 R3 2.04077 0.00928 0.00000 0.00997 0.00997 2.05073 R4 2.78785 0.01339 0.00000 0.01010 0.01046 2.79830 R5 2.09385 -0.01226 0.00000 -0.01824 -0.01824 2.07561 R6 3.77945 -0.01958 0.00000 -0.05358 -0.05358 3.72587 R7 2.80692 -0.01146 0.00000 -0.01327 -0.01393 2.79299 R8 2.51878 0.02415 0.00000 0.01340 0.01340 2.53218 R9 2.79451 -0.00033 0.00000 0.00914 0.00805 2.80256 R10 2.52442 0.01888 0.00000 0.00696 0.00696 2.53138 R11 2.74966 -0.04161 0.00000 -0.02780 -0.02762 2.72204 R12 2.08752 -0.01554 0.00000 -0.01656 -0.01656 2.07096 R13 2.04809 0.00824 0.00000 0.00896 0.00896 2.05705 R14 2.04360 0.00051 0.00000 -0.00065 -0.00065 2.04294 R15 2.04388 0.00082 0.00000 0.00000 0.00000 2.04388 R16 2.04051 -0.00003 0.00000 0.00002 0.00002 2.04054 R17 2.04234 0.00034 0.00000 -0.00052 -0.00052 2.04182 R18 3.20689 -0.09269 0.00000 -0.18463 -0.18463 3.02226 R19 2.75219 -0.01447 0.00000 -0.00706 -0.00706 2.74512 A1 2.14918 -0.01316 0.00000 -0.03864 -0.04148 2.10770 A2 1.89070 0.02227 0.00000 0.08001 0.08053 1.97123 A3 2.19470 -0.00545 0.00000 -0.01592 -0.01662 2.17808 A4 2.02755 0.01741 0.00000 0.05895 0.05826 2.08581 A5 2.13541 -0.00945 0.00000 -0.02772 -0.02739 2.10802 A6 1.52692 0.00146 0.00000 0.03020 0.02927 1.55619 A7 2.11289 -0.00809 0.00000 -0.03360 -0.03308 2.07981 A8 1.48393 -0.00409 0.00000 -0.02136 -0.02282 1.46111 A9 1.80292 0.00625 0.00000 0.01809 0.01840 1.82132 A10 2.09640 -0.01288 0.00000 -0.02971 -0.03458 2.06182 A11 1.93753 0.02734 0.00000 0.06873 0.07124 2.00877 A12 2.19295 -0.01115 0.00000 -0.01560 -0.01539 2.17755 A13 2.08282 -0.00791 0.00000 -0.03493 -0.04157 2.04125 A14 2.17899 -0.01276 0.00000 -0.00381 -0.00112 2.17787 A15 1.97257 0.02396 0.00000 0.06109 0.06228 2.03484 A16 2.00867 0.02740 0.00000 0.05891 0.04822 2.05688 A17 2.13001 -0.01414 0.00000 -0.04478 -0.04533 2.08467 A18 2.13105 -0.01402 0.00000 -0.04056 -0.04242 2.08862 A19 2.17710 -0.01339 0.00000 -0.04237 -0.04645 2.13065 A20 2.18572 -0.00464 0.00000 -0.00467 -0.00552 2.18020 A21 1.88181 0.02146 0.00000 0.07629 0.07567 1.95748 A22 2.15401 0.00161 0.00000 0.00119 0.00114 2.15515 A23 2.15698 0.00022 0.00000 0.00015 0.00010 2.15708 A24 1.97220 -0.00183 0.00000 -0.00134 -0.00139 1.97081 A25 2.15884 0.00028 0.00000 -0.00232 -0.00234 2.15651 A26 2.15424 0.00087 0.00000 0.00303 0.00302 2.15726 A27 1.97008 -0.00113 0.00000 -0.00065 -0.00066 1.96941 A28 1.94681 0.02022 0.00000 0.07109 0.07109 2.01790 A29 2.04344 -0.03750 0.00000 0.00478 0.00478 2.04822 D1 -0.15919 -0.00868 0.00000 -0.08917 -0.08840 -0.24760 D2 3.11107 -0.00703 0.00000 -0.06630 -0.06785 3.04321 D3 1.29299 -0.01432 0.00000 -0.10403 -0.10426 1.18873 D4 2.66887 0.00253 0.00000 -0.01007 -0.00743 2.66144 D5 -0.34405 0.00419 0.00000 0.01280 0.01312 -0.33093 D6 -2.16213 -0.00310 0.00000 -0.02493 -0.02329 -2.18542 D7 -0.02979 -0.00135 0.00000 -0.02540 -0.02293 -0.05271 D8 2.78066 0.01677 0.00000 0.11038 0.10917 2.88983 D9 -2.80233 -0.01910 0.00000 -0.13444 -0.13057 -2.93290 D10 0.00811 -0.00097 0.00000 0.00133 0.00153 0.00965 D11 0.21594 0.00890 0.00000 0.01221 0.01037 0.22631 D12 -2.59094 0.00115 0.00000 -0.05298 -0.05673 -2.64767 D13 -3.05253 0.00712 0.00000 -0.00999 -0.00955 -3.06208 D14 0.42377 -0.00062 0.00000 -0.07519 -0.07665 0.34713 D15 -1.26287 0.01162 0.00000 -0.00313 -0.00232 -1.26519 D16 2.21343 0.00387 0.00000 -0.06832 -0.06942 2.14401 D17 -0.92524 -0.00958 0.00000 -0.01342 -0.01283 -0.93807 D18 1.10892 0.00817 0.00000 0.04437 0.04416 1.15308 D19 -3.06646 -0.00082 0.00000 0.00577 0.00539 -3.06107 D20 -0.09582 0.00119 0.00000 0.17598 0.17133 0.07551 D21 -2.88309 -0.01507 0.00000 0.08596 0.08401 -2.79908 D22 2.65883 0.01780 0.00000 0.26768 0.26248 2.92131 D23 -0.12844 0.00154 0.00000 0.17766 0.17516 0.04672 D24 -0.35902 0.00574 0.00000 0.05420 0.05506 -0.30397 D25 2.78335 0.00937 0.00000 0.07344 0.07430 2.85765 D26 3.13979 -0.00277 0.00000 -0.01351 -0.01436 3.12543 D27 -0.00102 0.00087 0.00000 0.00574 0.00488 0.00386 D28 -0.08402 -0.01069 0.00000 -0.27086 -0.27423 -0.35825 D29 -3.05341 -0.00474 0.00000 -0.09991 -0.10156 3.12821 D30 2.74303 -0.00259 0.00000 -0.20100 -0.20446 2.53857 D31 -0.22635 0.00335 0.00000 -0.03005 -0.03179 -0.25814 D32 3.13570 0.00298 0.00000 0.01802 0.01798 -3.12951 D33 0.00193 0.00013 0.00000 0.00870 0.00865 0.01059 D34 0.32895 -0.00722 0.00000 -0.05079 -0.05075 0.27821 D35 -2.80481 -0.01007 0.00000 -0.06012 -0.06007 -2.86488 D36 0.15393 0.01139 0.00000 0.20774 0.20813 0.36206 D37 -2.70496 -0.00096 0.00000 0.10111 0.10140 -2.60355 D38 3.12320 0.00544 0.00000 0.03623 0.03477 -3.12521 D39 0.26431 -0.00692 0.00000 -0.07040 -0.07196 0.19236 D40 1.86722 0.00061 0.00000 0.00814 0.00814 1.87535 Item Value Threshold Converged? Maximum Force 0.092694 0.000450 NO RMS Force 0.016324 0.000300 NO Maximum Displacement 0.414070 0.001800 NO RMS Displacement 0.112854 0.001200 NO Predicted change in Energy=-4.734939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878253 0.865368 0.074224 2 6 0 -0.061883 0.655458 -0.970846 3 6 0 -0.821034 1.806392 -1.511036 4 6 0 -0.371325 3.167910 -1.152594 5 6 0 0.873322 3.276183 -0.353485 6 6 0 1.300166 2.117111 0.387615 7 1 0 -2.330169 0.504532 -2.279287 8 1 0 1.016668 -0.009786 0.700809 9 1 0 -0.334138 -0.360811 -1.286253 10 6 0 -2.027848 1.507094 -2.010577 11 6 0 -1.129657 4.269185 -1.233354 12 1 0 1.250757 4.266867 -0.075820 13 1 0 1.832713 2.385356 1.298310 14 1 0 -0.777085 5.256881 -0.976198 15 1 0 -2.158342 4.263944 -1.563856 16 1 0 -2.795070 2.244488 -2.204042 17 16 0 2.006565 2.638954 -2.033983 18 8 0 1.304271 1.222370 -2.274541 19 8 0 3.384393 2.587290 -1.576673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421300 0.000000 3 C 2.507220 1.480798 0.000000 4 C 2.892789 2.537953 1.477989 0.000000 5 C 2.448467 2.850254 2.524094 1.483052 0.000000 6 C 1.357602 2.415994 2.863723 2.504057 1.440442 7 H 3.995396 2.622959 2.136010 3.492863 4.653291 8 H 1.085202 2.097679 3.401163 3.931842 3.453937 9 H 2.196430 1.098365 2.232569 3.531448 3.944077 10 C 3.633680 2.381457 1.339970 2.497702 3.780532 11 C 4.162624 3.777311 2.497540 1.339551 2.402530 12 H 3.425123 3.945424 3.522229 2.235687 1.095905 13 H 2.172496 3.425071 3.907684 3.387787 2.107707 14 H 4.809253 4.656676 3.491970 2.135311 2.652316 15 H 4.842988 4.215207 2.798346 2.136318 3.410521 16 H 4.537155 3.393538 2.137523 2.798713 4.236279 17 S 2.977118 3.056631 2.993651 2.590559 2.124705 18 O 2.413636 1.971646 2.332583 2.802055 2.845052 19 O 3.459944 3.996976 4.277817 3.823921 2.876845 6 7 8 9 10 6 C 0.000000 7 H 4.784569 0.000000 8 H 2.168445 4.510744 0.000000 9 H 3.407767 2.391459 2.428232 0.000000 10 C 4.147182 1.081079 4.349899 2.623427 0.000000 11 C 3.628085 4.087520 5.163071 4.698139 3.006654 12 H 2.199696 5.642115 4.352897 5.039092 4.702008 13 H 1.088543 5.802265 2.599931 4.349326 5.159845 14 H 4.004137 5.166713 5.810997 5.643651 4.085982 15 H 4.514245 3.830736 5.785686 4.979271 2.795855 16 H 4.848079 1.802565 5.296156 3.699474 1.081577 17 S 2.575937 4.839751 3.933803 3.877703 4.190243 18 O 2.808496 3.704654 3.233208 2.483458 3.354663 19 O 2.902326 6.122724 4.187821 4.754273 5.536013 11 12 13 14 15 11 C 0.000000 12 H 2.646934 0.000000 13 H 4.328252 2.401456 0.000000 14 H 1.079805 2.429599 4.497787 0.000000 15 H 1.080487 3.719706 5.258289 1.799760 0.000000 16 H 2.795574 4.998806 5.805401 3.828103 2.212117 17 S 3.624161 2.656266 3.346447 3.964991 4.495337 18 O 4.036231 3.755822 3.794344 4.721760 4.663253 19 O 4.829419 3.102571 3.273227 4.980481 5.790789 16 17 18 19 16 H 0.000000 17 S 4.820811 0.000000 18 O 4.225434 1.599311 0.000000 19 O 6.220680 1.452657 2.583976 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 0.219224 -1.434372 1.266736 2 6 0 -0.753353 -1.573676 0.239711 3 6 0 -1.489560 -0.379552 -0.234451 4 6 0 -0.988395 0.952264 0.164988 5 6 0 0.278990 0.990673 0.934211 6 6 0 0.688025 -0.209547 1.617611 7 1 0 -3.057855 -1.603257 -1.012610 8 1 0 0.346051 -2.337704 1.854589 9 1 0 -1.065286 -2.567782 -0.107936 10 6 0 -2.717500 -0.621884 -0.712947 11 6 0 -1.713636 2.078375 0.147767 12 1 0 0.694253 1.957547 1.240347 13 1 0 1.251750 0.005755 2.523583 14 1 0 -1.323832 3.043840 0.433965 15 1 0 -2.750066 2.117560 -0.155100 16 1 0 -3.465904 0.145586 -0.856783 17 16 0 1.348511 0.387163 -0.799650 18 8 0 0.596246 -0.996710 -1.076754 19 8 0 2.735246 0.275481 -0.381672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6116311 0.9769851 0.8653445 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 349.4476005756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 -0.021161 -0.020722 -0.001629 Ang= -3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.415089147519E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0012 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 -0.040028201 -0.028706641 0.008906279 2 6 0.051216687 0.019710209 -0.028410533 3 6 -0.020193611 -0.007023675 0.020325466 4 6 -0.007100810 0.007621994 0.025371398 5 6 0.024042882 -0.030748212 -0.024997200 6 6 -0.014807128 0.047155615 0.017787213 7 1 -0.001374681 -0.000234373 0.001791683 8 1 0.015281795 -0.001035547 0.001844595 9 1 0.002455591 0.005239954 0.000111740 10 6 -0.006550619 0.005438049 -0.008610795 11 6 -0.006985907 0.002403015 -0.008964062 12 1 -0.005000946 -0.003521473 0.001626856 13 1 0.012034836 -0.008881106 0.000020323 14 1 -0.000993405 -0.000317797 0.002493073 15 1 0.001369375 0.001013787 -0.004546139 16 1 0.001375163 0.000540525 -0.004672642 17 16 -0.006582382 -0.046953450 -0.008303324 18 8 0.005215545 0.033138797 0.010250016 19 8 -0.003374183 0.005160329 -0.002023948 ------------------------------------------------------------------- Cartesian Forces: Max 0.051216687 RMS 0.017432028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042943631 RMS 0.008731103 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 --- -0.16019 -0.00700 0.00839 0.01023 0.01341 Eigenvalues --- 0.01679 0.01777 0.01890 0.02090 0.02157 Eigenvalues --- 0.02574 0.02623 0.03334 0.04449 0.04587 Eigenvalues --- 0.05195 0.06560 0.08585 0.08704 0.09257 Eigenvalues --- 0.09556 0.10094 0.10420 0.10865 0.11085 Eigenvalues --- 0.11134 0.13210 0.13964 0.15116 0.16199 Eigenvalues --- 0.17494 0.17920 0.24147 0.25249 0.25573 Eigenvalues --- 0.26906 0.26981 0.27035 0.27913 0.28075 Eigenvalues --- 0.28754 0.32405 0.37779 0.38952 0.40860 Eigenvalues --- 0.45787 0.47507 0.69255 0.78949 0.80600 Eigenvalues --- 0.81542 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 -0.62165 0.52882 0.21812 -0.19017 0.18596 R2 D36 A28 D28 D11 1 -0.16221 0.14537 -0.14019 -0.13073 0.11409 RFO step: Lambda0=4.177179356D-03 Lambda=-5.11317694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.11364744 RMS(Int)= 0.00355096 Iteration 2 RMS(Cart)= 0.00603991 RMS(Int)= 0.00110729 Iteration 3 RMS(Cart)= 0.00001957 RMS(Int)= 0.00110725 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68587 -0.00353 0.00000 -0.00333 -0.00279 2.68308 R2 2.56550 0.01772 0.00000 0.02233 0.02253 2.58802 R3 2.05073 0.00385 0.00000 0.00007 0.00007 2.05080 R4 2.79830 0.00773 0.00000 0.01190 0.01256 2.81086 R5 2.07561 -0.00549 0.00000 -0.00819 -0.00819 2.06742 R6 3.72587 -0.00572 0.00000 -0.19884 -0.19884 3.52703 R7 2.79299 -0.00127 0.00000 0.00436 0.00422 2.79721 R8 2.53218 0.00890 0.00000 0.00012 0.00012 2.53230 R9 2.80256 0.00339 0.00000 -0.00425 -0.00519 2.79737 R10 2.53138 0.00695 0.00000 0.00128 0.00128 2.53267 R11 2.72204 -0.01343 0.00000 -0.03083 -0.03113 2.69092 R12 2.07096 -0.00449 0.00000 -0.00238 -0.00238 2.06859 R13 2.05705 0.00372 0.00000 0.00231 0.00231 2.05935 R14 2.04294 0.00016 0.00000 -0.00033 -0.00033 2.04261 R15 2.04388 0.00023 0.00000 -0.00044 -0.00044 2.04344 R16 2.04054 -0.00002 0.00000 -0.00021 -0.00021 2.04033 R17 2.04182 0.00008 0.00000 -0.00114 -0.00114 2.04068 R18 3.02226 -0.04294 0.00000 -0.10905 -0.10905 2.91321 R19 2.74512 -0.00402 0.00000 -0.01047 -0.01047 2.73466 A1 2.10770 -0.00585 0.00000 -0.01907 -0.02024 2.08746 A2 1.97123 0.01374 0.00000 0.05515 0.05452 2.02574 A3 2.17808 -0.00614 0.00000 -0.01879 -0.01983 2.15825 A4 2.08581 0.00717 0.00000 0.01302 0.01093 2.09674 A5 2.10802 -0.00375 0.00000 -0.00804 -0.00772 2.10030 A6 1.55619 0.01236 0.00000 0.08208 0.08157 1.63776 A7 2.07981 -0.00465 0.00000 -0.01348 -0.01349 2.06632 A8 1.46111 0.00858 0.00000 0.05423 0.05343 1.51454 A9 1.82132 -0.01143 0.00000 -0.07707 -0.07690 1.74443 A10 2.06182 -0.00579 0.00000 -0.02451 -0.02638 2.03544 A11 2.00877 0.01517 0.00000 0.05020 0.05022 2.05899 A12 2.17755 -0.00774 0.00000 -0.00655 -0.00724 2.17032 A13 2.04125 -0.00434 0.00000 -0.01727 -0.02048 2.02077 A14 2.17787 -0.00677 0.00000 -0.00681 -0.00558 2.17229 A15 2.03484 0.01271 0.00000 0.03580 0.03657 2.07141 A16 2.05688 0.01100 0.00000 0.00519 0.00045 2.05734 A17 2.08467 -0.00707 0.00000 -0.02395 -0.02329 2.06138 A18 2.08862 -0.00604 0.00000 -0.01124 -0.01177 2.07685 A19 2.13065 -0.00720 0.00000 -0.01994 -0.02205 2.10860 A20 2.18020 -0.00451 0.00000 -0.02390 -0.02465 2.15555 A21 1.95748 0.01314 0.00000 0.05781 0.05737 2.01485 A22 2.15515 0.00065 0.00000 -0.00096 -0.00097 2.15418 A23 2.15708 -0.00003 0.00000 -0.00022 -0.00023 2.15684 A24 1.97081 -0.00066 0.00000 0.00105 0.00104 1.97185 A25 2.15651 0.00003 0.00000 -0.00282 -0.00282 2.15369 A26 2.15726 0.00034 0.00000 0.00192 0.00192 2.15918 A27 1.96941 -0.00037 0.00000 0.00089 0.00089 1.97030 A28 2.01790 0.01377 0.00000 0.05953 0.05953 2.07742 A29 2.04822 0.02288 0.00000 0.03114 0.03114 2.07936 D1 -0.24760 -0.01128 0.00000 -0.09385 -0.09404 -0.34164 D2 3.04321 -0.00136 0.00000 -0.02671 -0.02726 3.01595 D3 1.18873 0.00504 0.00000 0.01452 0.01419 1.20292 D4 2.66144 -0.00435 0.00000 -0.02040 -0.01950 2.64194 D5 -0.33093 0.00557 0.00000 0.04673 0.04728 -0.28365 D6 -2.18542 0.01197 0.00000 0.08796 0.08874 -2.09668 D7 -0.05271 0.00139 0.00000 0.01664 0.01700 -0.03571 D8 2.88983 0.01235 0.00000 0.11558 0.11330 3.00313 D9 -2.93290 -0.00913 0.00000 -0.07606 -0.07377 -3.00666 D10 0.00965 0.00182 0.00000 0.02288 0.02254 0.03219 D11 0.22631 0.01121 0.00000 0.02800 0.02796 0.25428 D12 -2.64767 0.00627 0.00000 -0.04259 -0.04362 -2.69129 D13 -3.06208 0.00151 0.00000 -0.03763 -0.03708 -3.09916 D14 0.34713 -0.00344 0.00000 -0.10822 -0.10867 0.23846 D15 -1.26519 -0.00696 0.00000 -0.09642 -0.09615 -1.36134 D16 2.14401 -0.01190 0.00000 -0.16701 -0.16773 1.97628 D17 -0.93807 -0.00068 0.00000 0.00969 0.00665 -0.93142 D18 1.15308 0.00420 0.00000 0.00739 0.01010 1.16319 D19 -3.06107 0.00123 0.00000 0.00496 0.00528 -3.05579 D20 0.07551 -0.00197 0.00000 0.10434 0.10320 0.17871 D21 -2.79908 -0.01108 0.00000 0.04658 0.04632 -2.75275 D22 2.92131 0.00733 0.00000 0.19135 0.18910 3.11041 D23 0.04672 -0.00178 0.00000 0.13359 0.13222 0.17894 D24 -0.30397 0.00486 0.00000 0.07302 0.07383 -0.23014 D25 2.85765 0.00716 0.00000 0.08158 0.08240 2.94004 D26 3.12543 -0.00115 0.00000 -0.00067 -0.00148 3.12395 D27 0.00386 0.00115 0.00000 0.00790 0.00709 0.01095 D28 -0.35825 -0.00991 0.00000 -0.18192 -0.18334 -0.54159 D29 3.12821 -0.00214 0.00000 -0.08564 -0.08697 3.04124 D30 2.53857 -0.00435 0.00000 -0.13484 -0.13588 2.40269 D31 -0.25814 0.00342 0.00000 -0.03855 -0.03951 -0.29766 D32 -3.12951 0.00108 0.00000 0.00168 0.00172 -3.12779 D33 0.01059 -0.00075 0.00000 -0.00147 -0.00143 0.00916 D34 0.27821 -0.00566 0.00000 -0.04860 -0.04864 0.22957 D35 -2.86488 -0.00749 0.00000 -0.05175 -0.05179 -2.91668 D36 0.36206 0.00971 0.00000 0.12426 0.12411 0.48618 D37 -2.60355 0.00156 0.00000 0.04420 0.04299 -2.56057 D38 -3.12521 0.00172 0.00000 0.02517 0.02455 -3.10066 D39 0.19236 -0.00643 0.00000 -0.05489 -0.05657 0.13579 D40 1.87535 0.00218 0.00000 -0.00803 -0.00803 1.86732 Item Value Threshold Converged? Maximum Force 0.042944 0.000450 NO RMS Force 0.008731 0.000300 NO Maximum Displacement 0.347548 0.001800 NO RMS Displacement 0.112603 0.001200 NO Predicted change in Energy=-2.632440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857962 0.909664 0.140271 2 6 0 -0.026909 0.695883 -0.949318 3 6 0 -0.823875 1.826134 -1.496917 4 6 0 -0.408908 3.187984 -1.091679 5 6 0 0.886990 3.281850 -0.382353 6 6 0 1.284959 2.179167 0.425982 7 1 0 -2.258497 0.541383 -2.419459 8 1 0 1.030854 0.056727 0.788613 9 1 0 -0.283000 -0.320766 -1.261956 10 6 0 -1.977387 1.539994 -2.115967 11 6 0 -1.209014 4.262933 -1.114627 12 1 0 1.276837 4.278011 -0.150108 13 1 0 1.860116 2.434406 1.315719 14 1 0 -0.884490 5.251605 -0.826613 15 1 0 -2.242639 4.234208 -1.425983 16 1 0 -2.711906 2.285974 -2.386699 17 16 0 2.013192 2.455040 -2.134837 18 8 0 1.257168 1.115455 -2.237199 19 8 0 3.399101 2.449137 -1.718457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419825 0.000000 3 C 2.519698 1.487443 0.000000 4 C 2.883297 2.525224 1.480219 0.000000 5 C 2.429248 2.800694 2.507673 1.480307 0.000000 6 C 1.369524 2.410929 2.875648 2.488010 1.423971 7 H 4.049712 2.676784 2.135371 3.491200 4.642634 8 H 1.085237 2.132554 3.434307 3.925962 3.434134 9 H 2.186777 1.094030 2.226417 3.515135 3.888627 10 C 3.677925 2.424451 1.340034 2.495027 3.774141 11 C 4.134196 3.761456 2.496492 1.340229 2.427341 12 H 3.406690 3.894885 3.498369 2.217307 1.094648 13 H 2.170444 3.422530 3.935063 3.392922 2.132741 14 H 4.777390 4.637360 3.490965 2.134238 2.686158 15 H 4.808272 4.201954 2.795845 2.137502 3.433763 16 H 4.585168 3.435646 2.137248 2.791863 4.238069 17 S 2.983095 2.943144 2.975132 2.737144 2.241238 18 O 2.419520 1.866422 2.320306 2.895410 2.875891 19 O 3.504602 3.924668 4.274428 3.929336 2.964673 6 7 8 9 10 6 C 0.000000 7 H 4.830627 0.000000 8 H 2.168138 4.620222 0.000000 9 H 3.399603 2.446569 2.464457 0.000000 10 C 4.184848 1.080905 4.436911 2.657576 0.000000 11 C 3.596590 4.080924 5.131423 4.678622 3.001246 12 H 2.176486 5.622360 4.331390 4.981772 4.685223 13 H 1.089763 5.873505 2.572716 4.339162 5.225215 14 H 3.964263 5.158609 5.767517 5.621622 4.078347 15 H 4.482959 3.824161 5.750786 4.961339 2.793784 16 H 4.888508 1.802845 5.390770 3.736271 1.081341 17 S 2.676606 4.689395 3.906846 3.706686 4.094189 18 O 2.867889 3.566887 3.213667 2.320765 3.264548 19 O 3.023425 6.011601 4.197334 4.630186 5.467282 11 12 13 14 15 11 C 0.000000 12 H 2.666455 0.000000 13 H 4.320840 2.426467 0.000000 14 H 1.079694 2.465133 4.478735 0.000000 15 H 1.079883 3.743860 5.252506 1.799697 0.000000 16 H 2.790201 4.988048 5.885008 3.816843 2.222342 17 S 3.833004 2.793670 3.454011 4.234240 4.666906 18 O 4.153173 3.789207 3.837499 4.866640 4.757451 19 O 4.988907 3.210686 3.402193 5.195995 5.924631 16 17 18 19 16 H 0.000000 17 S 4.734825 0.000000 18 O 4.140774 1.541602 0.000000 19 O 6.149600 1.447118 2.575980 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 0.279265 -1.104015 1.551571 2 6 0 -0.578155 -1.499731 0.491315 3 6 0 -1.439254 -0.494607 -0.187449 4 6 0 -1.116177 0.929039 0.057303 5 6 0 0.163231 1.188113 0.755374 6 6 0 0.621536 0.214966 1.688452 7 1 0 -2.779057 -1.967736 -0.958573 8 1 0 0.498854 -1.862759 2.295767 9 1 0 -0.765649 -2.560232 0.298742 10 6 0 -2.565348 -0.924565 -0.772887 11 6 0 -1.982684 1.940226 -0.093956 12 1 0 0.486391 2.227565 0.870972 13 1 0 1.169457 0.608557 2.544286 14 1 0 -1.724850 2.974540 0.077673 15 1 0 -3.008895 1.808935 -0.403474 16 1 0 -3.342763 -0.264044 -1.131549 17 16 0 1.358970 0.237182 -0.884468 18 8 0 0.690789 -1.151106 -0.832230 19 8 0 2.737774 0.369069 -0.465355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5828625 0.9523373 0.8702891 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8256534094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995219 0.089625 0.009211 -0.037715 Ang= 11.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.203091356918E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0006 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 -0.029271720 -0.016576527 0.010352133 2 6 0.039069529 0.012862311 -0.025190204 3 6 -0.019748877 -0.004569589 0.017195341 4 6 0.000539754 0.003829941 0.015620608 5 6 0.016969496 -0.019117548 -0.019604937 6 6 -0.008669341 0.028191560 0.008089233 7 1 -0.001231788 -0.000335622 0.001695528 8 1 0.010362016 -0.000400089 -0.000420847 9 1 0.000199199 0.001986676 0.000381472 10 6 -0.001664553 0.002887140 -0.006084393 11 6 -0.003416234 0.001307218 -0.006898836 12 1 -0.001954295 -0.003188549 -0.001580755 13 1 0.008449197 -0.006048571 -0.001456708 14 1 -0.000701851 -0.000486424 0.002135543 15 1 0.001022154 0.000723010 -0.003118726 16 1 0.001436751 0.000459733 -0.003078399 17 16 -0.004586779 -0.015640575 0.009119392 18 8 -0.002300245 0.009849908 0.004276001 19 8 -0.004502414 0.004265995 -0.001431447 ------------------------------------------------------------------- Cartesian Forces: Max 0.039069529 RMS 0.011389592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028384049 RMS 0.006304187 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.17614 -0.00532 0.00892 0.01035 0.01435 Eigenvalues --- 0.01659 0.01806 0.01896 0.02087 0.02159 Eigenvalues --- 0.02581 0.02736 0.03041 0.04439 0.04564 Eigenvalues --- 0.06499 0.08456 0.08591 0.08707 0.09131 Eigenvalues --- 0.09952 0.10051 0.10391 0.10958 0.11105 Eigenvalues --- 0.11133 0.12976 0.13907 0.14807 0.16045 Eigenvalues --- 0.17602 0.18359 0.24117 0.25209 0.25539 Eigenvalues --- 0.26902 0.26981 0.27004 0.27913 0.28072 Eigenvalues --- 0.28694 0.32348 0.37606 0.38893 0.40873 Eigenvalues --- 0.45595 0.47463 0.69268 0.78966 0.80586 Eigenvalues --- 0.83712 Eigenvectors required to have negative eigenvalues: R6 R18 R11 D28 A29 1 0.63934 -0.47982 -0.19995 0.19106 0.18868 D36 R1 R2 D30 D1 1 -0.17623 -0.17509 0.14935 0.13173 0.12643 RFO step: Lambda0=1.869087570D-03 Lambda=-2.20914021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.08854276 RMS(Int)= 0.00495694 Iteration 2 RMS(Cart)= 0.00677247 RMS(Int)= 0.00119374 Iteration 3 RMS(Cart)= 0.00002618 RMS(Int)= 0.00119356 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00119356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68308 -0.00352 0.00000 -0.04330 -0.04272 2.64036 R2 2.58802 0.00850 0.00000 0.03833 0.03880 2.62683 R3 2.05080 0.00171 0.00000 0.00045 0.00045 2.05125 R4 2.81086 0.00342 0.00000 -0.00364 -0.00326 2.80760 R5 2.06742 -0.00200 0.00000 -0.00162 -0.00162 2.06580 R6 3.52703 -0.01643 0.00000 0.21993 0.21993 3.74695 R7 2.79721 -0.00169 0.00000 0.00279 0.00238 2.79959 R8 2.53230 0.00406 0.00000 0.00051 0.00051 2.53281 R9 2.79737 0.00087 0.00000 0.01306 0.01219 2.80956 R10 2.53267 0.00322 0.00000 -0.00380 -0.00380 2.52886 R11 2.69092 -0.00792 0.00000 -0.02914 -0.02924 2.66168 R12 2.06859 -0.00393 0.00000 -0.00248 -0.00248 2.06611 R13 2.05935 0.00185 0.00000 0.00152 0.00152 2.06087 R14 2.04261 0.00015 0.00000 0.00003 0.00003 2.04265 R15 2.04344 0.00011 0.00000 -0.00050 -0.00050 2.04294 R16 2.04033 -0.00009 0.00000 0.00037 0.00037 2.04069 R17 2.04068 -0.00010 0.00000 0.00004 0.00004 2.04072 R18 2.91321 -0.01383 0.00000 -0.10417 -0.10417 2.80903 R19 2.73466 -0.00474 0.00000 -0.00915 -0.00915 2.72550 A1 2.08746 -0.00550 0.00000 -0.01450 -0.01637 2.07109 A2 2.02574 0.00838 0.00000 0.06252 0.06001 2.08575 A3 2.15825 -0.00145 0.00000 -0.02981 -0.03251 2.12574 A4 2.09674 0.00637 0.00000 0.01233 0.01245 2.10919 A5 2.10030 -0.00336 0.00000 0.00480 0.00463 2.10493 A6 1.63776 -0.00238 0.00000 -0.00581 -0.00562 1.63214 A7 2.06632 -0.00327 0.00000 -0.01661 -0.01650 2.04982 A8 1.51454 -0.00266 0.00000 -0.02818 -0.02834 1.48620 A9 1.74443 0.00686 0.00000 0.03155 0.03140 1.77582 A10 2.03544 -0.00479 0.00000 -0.01333 -0.01606 2.01938 A11 2.05899 0.00778 0.00000 0.03854 0.03781 2.09680 A12 2.17032 -0.00154 0.00000 -0.00699 -0.00802 2.16229 A13 2.02077 -0.00338 0.00000 -0.02604 -0.02956 1.99121 A14 2.17229 -0.00358 0.00000 0.00528 0.00630 2.17859 A15 2.07141 0.00822 0.00000 0.03199 0.03278 2.10420 A16 2.05734 0.00642 0.00000 -0.01958 -0.02297 2.03437 A17 2.06138 -0.00443 0.00000 -0.01644 -0.01559 2.04579 A18 2.07685 -0.00334 0.00000 0.00655 0.00613 2.08298 A19 2.10860 -0.00439 0.00000 -0.01474 -0.01678 2.09183 A20 2.15555 -0.00303 0.00000 -0.03155 -0.03332 2.12222 A21 2.01485 0.00823 0.00000 0.05602 0.05418 2.06903 A22 2.15418 0.00040 0.00000 0.00050 0.00050 2.15468 A23 2.15684 -0.00018 0.00000 -0.00141 -0.00141 2.15543 A24 1.97185 -0.00024 0.00000 0.00097 0.00097 1.97282 A25 2.15369 0.00000 0.00000 -0.00017 -0.00017 2.15352 A26 2.15918 0.00009 0.00000 -0.00024 -0.00024 2.15895 A27 1.97030 -0.00010 0.00000 0.00041 0.00041 1.97071 A28 2.07742 0.01159 0.00000 0.08609 0.08609 2.16352 A29 2.07936 -0.02838 0.00000 0.01852 0.01852 2.09788 D1 -0.34164 -0.00770 0.00000 -0.05671 -0.05738 -0.39901 D2 3.01595 -0.00594 0.00000 -0.05745 -0.05850 2.95745 D3 1.20292 -0.01183 0.00000 -0.09205 -0.09311 1.10982 D4 2.64194 0.00178 0.00000 0.06227 0.06397 2.70591 D5 -0.28365 0.00355 0.00000 0.06152 0.06284 -0.22082 D6 -2.09668 -0.00235 0.00000 0.02693 0.02823 -2.06845 D7 -0.03571 0.00007 0.00000 0.00755 0.00713 -0.02858 D8 3.00313 0.01034 0.00000 0.12976 0.12577 3.12891 D9 -3.00666 -0.01106 0.00000 -0.12981 -0.12596 -3.13262 D10 0.03219 -0.00079 0.00000 -0.00761 -0.00732 0.02487 D11 0.25428 0.00761 0.00000 -0.01212 -0.01171 0.24257 D12 -2.69129 0.00016 0.00000 -0.10685 -0.10766 -2.79895 D13 -3.09916 0.00584 0.00000 -0.00885 -0.00817 -3.10733 D14 0.23846 -0.00162 0.00000 -0.10358 -0.10411 0.13435 D15 -1.36134 0.01210 0.00000 0.01128 0.01209 -1.34924 D16 1.97628 0.00464 0.00000 -0.08345 -0.08385 1.89243 D17 -0.93142 -0.00389 0.00000 0.00704 0.00687 -0.92455 D18 1.16319 0.00245 0.00000 0.01829 0.01867 1.18185 D19 -3.05579 -0.00111 0.00000 -0.00238 -0.00258 -3.05836 D20 0.17871 -0.00059 0.00000 0.11869 0.11816 0.29688 D21 -2.75275 -0.00864 0.00000 0.05292 0.05326 -2.69949 D22 3.11041 0.00851 0.00000 0.22569 0.22378 -2.94899 D23 0.17894 0.00046 0.00000 0.15992 0.15887 0.33782 D24 -0.23014 0.00569 0.00000 0.09683 0.09749 -0.13265 D25 2.94004 0.00682 0.00000 0.09401 0.09467 3.03471 D26 3.12395 -0.00212 0.00000 -0.00569 -0.00634 3.11761 D27 0.01095 -0.00099 0.00000 -0.00850 -0.00916 0.00179 D28 -0.54159 -0.00860 0.00000 -0.16582 -0.16653 -0.70812 D29 3.04124 -0.00454 0.00000 -0.09767 -0.09872 2.94252 D30 2.40269 -0.00244 0.00000 -0.10694 -0.10762 2.29507 D31 -0.29766 0.00161 0.00000 -0.03880 -0.03981 -0.33747 D32 -3.12779 0.00151 0.00000 -0.00706 -0.00669 -3.13448 D33 0.00916 0.00061 0.00000 -0.00487 -0.00450 0.00465 D34 0.22957 -0.00542 0.00000 -0.06806 -0.06843 0.16114 D35 -2.91668 -0.00631 0.00000 -0.06587 -0.06623 -2.98291 D36 0.48618 0.00828 0.00000 0.10359 0.10391 0.59008 D37 -2.56057 -0.00063 0.00000 -0.00464 -0.00636 -2.56692 D38 -3.10066 0.00394 0.00000 0.02882 0.02878 -3.07188 D39 0.13579 -0.00497 0.00000 -0.07941 -0.08148 0.05430 D40 1.86732 -0.00072 0.00000 -0.00580 -0.00580 1.86152 Item Value Threshold Converged? Maximum Force 0.028384 0.000450 NO RMS Force 0.006304 0.000300 NO Maximum Displacement 0.333313 0.001800 NO RMS Displacement 0.091657 0.001200 NO Predicted change in Energy=-1.099302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785335 0.903685 0.204323 2 6 0 -0.080371 0.686879 -0.870747 3 6 0 -0.866372 1.804948 -1.453394 4 6 0 -0.441568 3.166368 -1.052326 5 6 0 0.922182 3.227643 -0.463362 6 6 0 1.274999 2.187005 0.417812 7 1 0 -2.247272 0.554320 -2.497990 8 1 0 1.030229 0.080347 0.867946 9 1 0 -0.348431 -0.328796 -1.173359 10 6 0 -1.955584 1.548928 -2.191287 11 6 0 -1.236705 4.242680 -1.040828 12 1 0 1.363676 4.218469 -0.326490 13 1 0 1.944061 2.412310 1.249035 14 1 0 -0.900536 5.226788 -0.749830 15 1 0 -2.278954 4.220668 -1.322643 16 1 0 -2.620287 2.317424 -2.560489 17 16 0 2.015450 2.456116 -2.129162 18 8 0 1.286376 1.164308 -2.225580 19 8 0 3.394327 2.574698 -1.723215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397221 0.000000 3 C 2.507675 1.485717 0.000000 4 C 2.864296 2.512231 1.481478 0.000000 5 C 2.421840 2.761622 2.490611 1.486757 0.000000 6 C 1.390057 2.397455 2.869294 2.463140 1.408500 7 H 4.076917 2.713108 2.135916 3.489027 4.618636 8 H 1.085475 2.150434 3.458318 3.921372 3.418995 9 H 2.168512 1.093172 2.213492 3.498499 3.842761 10 C 3.697015 2.450180 1.340305 2.491103 3.753045 11 C 4.097307 3.742961 2.499978 1.338216 2.454498 12 H 3.406469 3.854039 3.473918 2.211936 1.093338 13 H 2.170258 3.401310 3.945953 3.399425 2.154370 14 H 4.737276 4.614983 3.493588 2.132484 2.720468 15 H 4.766956 4.186365 2.801462 2.135558 3.460020 16 H 4.608807 3.459058 2.136471 2.782459 4.216103 17 S 3.060781 3.017660 3.030772 2.775063 2.136675 18 O 2.494673 1.982803 2.375082 2.893192 2.737772 19 O 3.648908 4.045255 4.338073 3.938814 2.850450 6 7 8 9 10 6 C 0.000000 7 H 4.855302 0.000000 8 H 2.168074 4.721884 0.000000 9 H 3.390665 2.477930 2.497004 0.000000 10 C 4.201334 1.080922 4.520035 2.673007 0.000000 11 C 3.558382 4.092501 5.109543 4.658861 3.016065 12 H 2.165338 5.583936 4.319944 4.932151 4.649883 13 H 1.090568 5.921114 2.533450 4.317080 5.271478 14 H 3.916200 5.167371 5.729827 5.598992 4.088714 15 H 4.449219 3.850266 5.735123 4.944374 2.827951 16 H 4.905154 1.803215 5.484975 3.753390 1.081077 17 S 2.666039 4.682271 3.949379 3.775875 4.073815 18 O 2.834353 3.596242 3.287930 2.451351 3.264876 19 O 3.037409 6.042338 4.304052 4.768738 5.467436 11 12 13 14 15 11 C 0.000000 12 H 2.696821 0.000000 13 H 4.325621 2.466036 0.000000 14 H 1.079888 2.514474 4.473084 0.000000 15 H 1.079902 3.776385 5.264746 1.800119 0.000000 16 H 2.816075 4.947392 5.945986 3.834114 2.295889 17 S 3.866884 2.603906 3.379235 4.252312 4.712327 18 O 4.152824 3.597279 3.750068 4.843983 4.782072 19 O 4.969333 2.962494 3.311179 5.140711 5.920794 16 17 18 19 16 H 0.000000 17 S 4.657826 0.000000 18 O 4.087035 1.486477 0.000000 19 O 6.078059 1.442275 2.585543 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 0.152512 -1.208943 1.545568 2 6 0 -0.686500 -1.514638 0.470935 3 6 0 -1.488660 -0.455813 -0.194485 4 6 0 -1.105769 0.938513 0.128052 5 6 0 0.244346 1.071809 0.736219 6 6 0 0.605817 0.097495 1.686969 7 1 0 -2.817443 -1.804520 -1.183151 8 1 0 0.404921 -1.982786 2.263700 9 1 0 -0.923250 -2.553798 0.227788 10 6 0 -2.556633 -0.785508 -0.934182 11 6 0 -1.927548 1.992357 0.057968 12 1 0 0.658278 2.080401 0.818623 13 1 0 1.252803 0.391388 2.514238 14 1 0 -1.621713 3.001078 0.292716 15 1 0 -2.963262 1.925705 -0.240434 16 1 0 -3.232987 -0.059034 -1.362559 17 16 0 1.388614 0.227030 -0.858265 18 8 0 0.693959 -1.086844 -0.886576 19 8 0 2.755972 0.406526 -0.436044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5854499 0.9416114 0.8702611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8396492026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.029182 0.006074 0.014843 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.128822729055E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0004 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 -0.014936935 -0.005581086 0.008493792 2 6 0.016534178 0.004928571 -0.014458785 3 6 -0.011908279 -0.003555427 0.008290019 4 6 0.003721808 0.001491575 0.007247679 5 6 0.003139784 -0.000268609 -0.005217125 6 6 -0.001400896 0.010751868 0.007942308 7 1 -0.000798409 -0.000160504 0.001051010 8 1 0.005676732 -0.000901510 -0.001597086 9 1 0.001518195 0.001493278 -0.001062174 10 6 -0.000029445 0.001053631 -0.003041259 11 6 -0.001315246 0.000822686 -0.004450685 12 1 -0.002264372 0.001280451 0.002201375 13 1 0.004612103 -0.003070437 -0.001636763 14 1 -0.000429644 -0.000337752 0.001430299 15 1 0.000556989 0.000256229 -0.001758579 16 1 0.000969075 0.000181520 -0.001444525 17 16 0.003639448 -0.003775447 0.000330008 18 8 -0.006569771 -0.006535221 -0.001180394 19 8 -0.000715314 0.001926183 -0.001139116 ------------------------------------------------------------------- Cartesian Forces: Max 0.016534178 RMS 0.005285787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008901620 RMS 0.003009241 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17846 -0.00796 0.01016 0.01109 0.01552 Eigenvalues --- 0.01648 0.01812 0.01896 0.02031 0.02150 Eigenvalues --- 0.02565 0.02635 0.04140 0.04474 0.04721 Eigenvalues --- 0.06499 0.08327 0.08591 0.08686 0.09058 Eigenvalues --- 0.09663 0.09973 0.10262 0.10902 0.11081 Eigenvalues --- 0.11126 0.12565 0.14071 0.14986 0.16067 Eigenvalues --- 0.17487 0.18349 0.24060 0.25134 0.25560 Eigenvalues --- 0.26901 0.26981 0.27001 0.27912 0.28068 Eigenvalues --- 0.28607 0.32266 0.37379 0.38801 0.40904 Eigenvalues --- 0.45339 0.47410 0.69452 0.78948 0.80568 Eigenvalues --- 0.85285 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.65688 -0.48189 -0.19958 0.19063 -0.17753 D28 D36 R2 D1 D30 1 0.17271 -0.16238 0.15179 0.12062 0.11927 RFO step: Lambda0=4.043794829D-06 Lambda=-9.49734432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13961546 RMS(Int)= 0.01971706 Iteration 2 RMS(Cart)= 0.03878593 RMS(Int)= 0.00164121 Iteration 3 RMS(Cart)= 0.00080962 RMS(Int)= 0.00156190 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00156190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00433 0.00000 -0.01202 -0.01155 2.62881 R2 2.62683 0.00859 0.00000 0.03713 0.03723 2.66406 R3 2.05125 0.00099 0.00000 -0.00099 -0.00099 2.05026 R4 2.80760 0.00228 0.00000 0.00731 0.00746 2.81506 R5 2.06580 -0.00147 0.00000 -0.00760 -0.00760 2.05820 R6 3.74695 -0.00317 0.00000 -0.03726 -0.03726 3.70970 R7 2.79959 0.00475 0.00000 0.01677 0.01651 2.81610 R8 2.53281 0.00157 0.00000 -0.00433 -0.00433 2.52847 R9 2.80956 0.00081 0.00000 -0.01404 -0.01414 2.79543 R10 2.52886 0.00126 0.00000 0.00206 0.00206 2.53092 R11 2.66168 0.00170 0.00000 -0.02867 -0.02901 2.63267 R12 2.06611 0.00052 0.00000 0.00064 0.00064 2.06674 R13 2.06087 0.00095 0.00000 0.00081 0.00081 2.06169 R14 2.04265 0.00006 0.00000 0.00001 0.00001 2.04266 R15 2.04294 0.00003 0.00000 -0.00107 -0.00107 2.04187 R16 2.04069 -0.00006 0.00000 -0.00066 -0.00066 2.04004 R17 2.04072 -0.00008 0.00000 -0.00085 -0.00085 2.03987 R18 2.80903 -0.00023 0.00000 0.03376 0.03376 2.84279 R19 2.72550 -0.00085 0.00000 -0.01916 -0.01916 2.70635 A1 2.07109 0.00139 0.00000 0.01468 0.01218 2.08327 A2 2.08575 0.00129 0.00000 0.02989 0.02436 2.11011 A3 2.12574 -0.00261 0.00000 -0.03900 -0.04359 2.08215 A4 2.10919 -0.00176 0.00000 -0.00143 -0.00065 2.10854 A5 2.10493 0.00050 0.00000 0.00834 0.00843 2.11336 A6 1.63214 0.00807 0.00000 0.07077 0.07145 1.70359 A7 2.04982 0.00052 0.00000 -0.00394 -0.00488 2.04494 A8 1.48620 0.00339 0.00000 -0.00241 -0.00329 1.48290 A9 1.77582 -0.00839 0.00000 -0.08592 -0.08603 1.68979 A10 2.01938 -0.00102 0.00000 -0.01811 -0.02187 1.99752 A11 2.09680 0.00282 0.00000 0.03730 0.03254 2.12934 A12 2.16229 -0.00162 0.00000 -0.00345 -0.00809 2.15420 A13 1.99121 0.00287 0.00000 0.01770 0.01677 2.00798 A14 2.17859 -0.00446 0.00000 -0.03322 -0.03306 2.14553 A15 2.10420 0.00173 0.00000 0.02034 0.02052 2.12472 A16 2.03437 -0.00027 0.00000 -0.00391 -0.00477 2.02960 A17 2.04579 -0.00055 0.00000 -0.00455 -0.00439 2.04140 A18 2.08298 0.00035 0.00000 0.02508 0.02499 2.10798 A19 2.09183 -0.00217 0.00000 0.00141 0.00051 2.09234 A20 2.12222 -0.00125 0.00000 -0.04683 -0.04870 2.07353 A21 2.06903 0.00339 0.00000 0.04396 0.04179 2.11082 A22 2.15468 0.00014 0.00000 -0.00253 -0.00257 2.15211 A23 2.15543 -0.00012 0.00000 0.00034 0.00030 2.15573 A24 1.97282 -0.00002 0.00000 0.00255 0.00251 1.97532 A25 2.15352 0.00012 0.00000 0.00062 0.00061 2.15413 A26 2.15895 -0.00017 0.00000 -0.00266 -0.00268 2.15627 A27 1.97071 0.00005 0.00000 0.00206 0.00205 1.97276 A28 2.16352 0.00566 0.00000 0.05972 0.05972 2.22324 A29 2.09788 0.00667 0.00000 -0.07560 -0.07560 2.02228 D1 -0.39901 -0.00331 0.00000 0.01135 0.01151 -0.38750 D2 2.95745 0.00067 0.00000 -0.00454 -0.00459 2.95286 D3 1.10982 0.00539 0.00000 0.05058 0.05003 1.15984 D4 2.70591 -0.00110 0.00000 0.17956 0.18178 2.88769 D5 -0.22082 0.00288 0.00000 0.16368 0.16568 -0.05513 D6 -2.06845 0.00760 0.00000 0.21879 0.22030 -1.84815 D7 -0.02858 0.00088 0.00000 0.07528 0.07564 0.04706 D8 3.12891 0.00319 0.00000 0.18445 0.18090 -2.97338 D9 -3.13262 -0.00147 0.00000 -0.09851 -0.09335 3.05721 D10 0.02487 0.00084 0.00000 0.01065 0.01191 0.03677 D11 0.24257 0.00451 0.00000 -0.10384 -0.10244 0.14013 D12 -2.79895 0.00266 0.00000 -0.27033 -0.27031 -3.06926 D13 -3.10733 0.00066 0.00000 -0.08699 -0.08538 3.09048 D14 0.13435 -0.00119 0.00000 -0.25347 -0.25325 -0.11890 D15 -1.34924 -0.00705 0.00000 -0.18510 -0.18381 -1.53306 D16 1.89243 -0.00890 0.00000 -0.35158 -0.35168 1.54075 D17 -0.92455 0.00168 0.00000 -0.00322 -0.00493 -0.92948 D18 1.18185 -0.00052 0.00000 -0.00911 -0.00886 1.17300 D19 -3.05836 0.00057 0.00000 -0.01453 -0.01307 -3.07143 D20 0.29688 -0.00281 0.00000 0.10722 0.10866 0.40554 D21 -2.69949 -0.00417 0.00000 0.06714 0.06867 -2.63083 D22 -2.94899 -0.00060 0.00000 0.28325 0.28183 -2.66717 D23 0.33782 -0.00195 0.00000 0.24317 0.24183 0.57965 D24 -0.13265 0.00217 0.00000 0.19543 0.19665 0.06400 D25 3.03471 0.00253 0.00000 0.17707 0.17829 -3.07018 D26 3.11761 0.00009 0.00000 0.01525 0.01403 3.13164 D27 0.00179 0.00045 0.00000 -0.00311 -0.00433 -0.00254 D28 -0.70812 -0.00018 0.00000 -0.03118 -0.03271 -0.74083 D29 2.94252 0.00063 0.00000 -0.07108 -0.07193 2.87060 D30 2.29507 0.00053 0.00000 0.00210 0.00185 2.29692 D31 -0.33747 0.00134 0.00000 -0.03780 -0.03737 -0.37484 D32 -3.13448 -0.00057 0.00000 -0.05274 -0.05274 3.09597 D33 0.00465 -0.00084 0.00000 -0.04335 -0.04335 -0.03869 D34 0.16114 -0.00204 0.00000 -0.09465 -0.09465 0.06649 D35 -2.98291 -0.00231 0.00000 -0.08526 -0.08526 -3.06817 D36 0.59008 0.00018 0.00000 -0.07136 -0.07061 0.51947 D37 -2.56692 -0.00211 0.00000 -0.17803 -0.17899 -2.74591 D38 -3.07188 -0.00093 0.00000 -0.03981 -0.03917 -3.11105 D39 0.05430 -0.00322 0.00000 -0.14648 -0.14754 -0.09324 D40 1.86152 0.00159 0.00000 0.03472 0.03472 1.89624 Item Value Threshold Converged? Maximum Force 0.008902 0.000450 NO RMS Force 0.003009 0.000300 NO Maximum Displacement 0.583169 0.001800 NO RMS Displacement 0.171773 0.001200 NO Predicted change in Energy=-8.614798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758754 0.961261 0.288959 2 6 0 -0.123420 0.712777 -0.757560 3 6 0 -0.884302 1.823986 -1.394256 4 6 0 -0.476045 3.185989 -0.948147 5 6 0 0.896443 3.281856 -0.404692 6 6 0 1.295436 2.255105 0.448212 7 1 0 -2.086450 0.614601 -2.674606 8 1 0 1.133620 0.151335 0.905903 9 1 0 -0.418780 -0.303507 -1.014815 10 6 0 -1.798231 1.603299 -2.346256 11 6 0 -1.319578 4.225864 -0.918933 12 1 0 1.324439 4.284080 -0.312547 13 1 0 2.102575 2.404609 1.166856 14 1 0 -1.043550 5.205510 -0.559058 15 1 0 -2.346607 4.170217 -1.246544 16 1 0 -2.317824 2.393346 -2.869088 17 16 0 1.904518 2.266237 -2.229940 18 8 0 1.145794 0.967249 -2.233384 19 8 0 3.293764 2.460974 -1.941693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391107 0.000000 3 C 2.505422 1.489667 0.000000 4 C 2.829236 2.505483 1.490214 0.000000 5 C 2.425958 2.786540 2.505129 1.479276 0.000000 6 C 1.409759 2.417811 2.886487 2.440186 1.393147 7 H 4.122873 2.745576 2.132386 3.490860 4.600479 8 H 1.084953 2.159277 3.487191 3.903543 3.402069 9 H 2.164729 1.089152 2.210636 3.490603 3.867414 10 C 3.727566 2.474262 1.338011 2.491545 3.721357 11 C 4.054146 3.714648 2.486848 1.339306 2.462995 12 H 3.423877 3.879244 3.478604 2.202619 1.093674 13 H 2.158659 3.394219 3.977166 3.425357 2.166582 14 H 4.688399 4.590282 3.486777 2.133522 2.736393 15 H 4.722122 4.139511 2.768565 2.134654 3.466305 16 H 4.635673 3.478257 2.134078 2.776770 4.146591 17 S 3.059509 2.948503 2.944735 2.855874 2.319317 18 O 2.551872 1.963088 2.357843 3.033975 2.960355 19 O 3.694756 4.016903 4.261651 3.965380 2.963675 6 7 8 9 10 6 C 0.000000 7 H 4.886757 0.000000 8 H 2.159054 4.837717 0.000000 9 H 3.409616 2.525658 2.511172 0.000000 10 C 4.219559 1.080929 4.613078 2.703983 0.000000 11 C 3.548418 4.087994 5.094113 4.619072 3.023939 12 H 2.167103 5.538823 4.312842 4.957615 4.590602 13 H 1.090997 5.958933 2.466620 4.295441 5.310399 14 H 3.897478 5.161359 5.694810 5.563031 4.091399 15 H 4.450205 3.840501 5.735540 4.876927 2.845901 16 H 4.907060 1.804242 5.584768 3.783875 1.080512 17 S 2.746562 4.342056 3.860130 3.671216 3.763424 18 O 2.978577 3.281225 3.243607 2.355339 3.014064 19 O 3.122074 5.735238 4.255521 4.720640 5.179545 11 12 13 14 15 11 C 0.000000 12 H 2.713286 0.000000 13 H 4.402115 2.515261 0.000000 14 H 1.079541 2.552876 4.552134 0.000000 15 H 1.079450 3.789709 5.360698 1.800673 0.000000 16 H 2.856173 4.834962 5.985725 3.855941 2.406397 17 S 3.994205 2.843339 3.405378 4.485786 4.760700 18 O 4.292367 3.837042 3.813538 5.055636 4.840425 19 O 5.044185 3.139438 3.329443 5.315680 5.934520 16 17 18 19 16 H 0.000000 17 S 4.272334 0.000000 18 O 3.799279 1.504342 0.000000 19 O 5.688107 1.432137 2.632504 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 0.200265 -0.487694 1.908607 2 6 0 -0.557984 -1.244503 1.021207 3 6 0 -1.407581 -0.586279 -0.010313 4 6 0 -1.218446 0.888101 -0.115999 5 6 0 0.083309 1.389436 0.376296 6 6 0 0.547443 0.835322 1.567260 7 1 0 -2.337077 -2.357488 -0.749183 8 1 0 0.630116 -0.936820 2.797785 9 1 0 -0.695785 -2.314607 1.170002 10 6 0 -2.208173 -1.286739 -0.821906 11 6 0 -2.191663 1.720764 -0.507485 12 1 0 0.366778 2.404300 0.083346 13 1 0 1.269904 1.366253 2.188900 14 1 0 -2.076043 2.793334 -0.547886 15 1 0 -3.173985 1.390236 -0.809160 16 1 0 -2.785682 -0.842075 -1.619566 17 16 0 1.354462 -0.076086 -0.894784 18 8 0 0.776516 -1.378472 -0.412277 19 8 0 2.679404 0.421448 -0.675684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4982640 0.9511191 0.8942292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9466444182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982725 0.179373 0.005513 -0.045231 Ang= 21.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.115964439565E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.005203011 -0.003709553 -0.001381438 2 6 0.003971965 0.003541219 -0.000451411 3 6 0.000798088 0.001604009 0.003300643 4 6 -0.001866711 0.000155556 -0.000928488 5 6 -0.001821735 -0.005974834 0.005345397 6 6 0.001726796 0.004708778 -0.003846557 7 1 0.000164490 -0.000177267 -0.000265423 8 1 -0.000085111 -0.001328682 -0.000105462 9 1 0.000018877 -0.000765981 -0.000231160 10 6 -0.003622532 -0.000392796 0.000556732 11 6 0.000779329 0.000563436 -0.002645327 12 1 0.000892485 -0.002972673 -0.002487925 13 1 0.000837717 0.000951750 -0.000249144 14 1 0.000073983 0.000055963 -0.000189243 15 1 -0.000063648 -0.000099872 0.000031377 16 1 -0.000437035 0.000142207 0.000391389 17 16 -0.009733251 -0.015713192 0.000605748 18 8 0.014525449 0.020343768 0.002932144 19 8 -0.000956145 -0.000931838 -0.000381849 ------------------------------------------------------------------- Cartesian Forces: Max 0.020343768 RMS 0.004620031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019763611 RMS 0.002995042 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17752 0.00318 0.01026 0.01138 0.01523 Eigenvalues --- 0.01757 0.01817 0.01891 0.02006 0.02139 Eigenvalues --- 0.02526 0.02608 0.04163 0.04472 0.04705 Eigenvalues --- 0.06497 0.08280 0.08588 0.08683 0.08824 Eigenvalues --- 0.09276 0.09807 0.10334 0.10870 0.11064 Eigenvalues --- 0.11090 0.11858 0.14117 0.14642 0.16092 Eigenvalues --- 0.17203 0.18695 0.24022 0.25076 0.25618 Eigenvalues --- 0.26900 0.26964 0.26983 0.27912 0.28069 Eigenvalues --- 0.28590 0.32230 0.37282 0.38686 0.40734 Eigenvalues --- 0.45243 0.47369 0.69399 0.78916 0.80539 Eigenvalues --- 0.85481 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.65659 -0.47498 -0.20001 0.18542 -0.17798 D28 D36 R2 D1 D30 1 0.17407 -0.16429 0.15256 0.12511 0.12045 RFO step: Lambda0=3.779435266D-04 Lambda=-6.55312629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11575374 RMS(Int)= 0.00305611 Iteration 2 RMS(Cart)= 0.00526167 RMS(Int)= 0.00092693 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00092691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62881 -0.00564 0.00000 0.00027 0.00051 2.62932 R2 2.66406 0.00117 0.00000 -0.01053 -0.00989 2.65417 R3 2.05026 0.00090 0.00000 -0.00276 -0.00276 2.04751 R4 2.81506 -0.00013 0.00000 0.00277 0.00211 2.81718 R5 2.05820 0.00076 0.00000 0.00474 0.00474 2.06294 R6 3.70970 0.00059 0.00000 -0.10021 -0.10021 3.60949 R7 2.81610 -0.00445 0.00000 -0.00623 -0.00697 2.80912 R8 2.52847 0.00225 0.00000 -0.00081 -0.00081 2.52767 R9 2.79543 0.00023 0.00000 0.00182 0.00199 2.79742 R10 2.53092 -0.00016 0.00000 -0.00154 -0.00154 2.52938 R11 2.63267 -0.00459 0.00000 -0.01048 -0.01006 2.62260 R12 2.06674 -0.00258 0.00000 -0.00547 -0.00547 2.06127 R13 2.06169 0.00059 0.00000 0.00082 0.00082 2.06250 R14 2.04266 0.00020 0.00000 0.00057 0.00057 2.04323 R15 2.04187 0.00012 0.00000 0.00085 0.00085 2.04272 R16 2.04004 0.00001 0.00000 -0.00027 -0.00027 2.03977 R17 2.03987 0.00006 0.00000 -0.00018 -0.00018 2.03968 R18 2.84279 -0.01976 0.00000 -0.08604 -0.08604 2.75675 R19 2.70635 -0.00113 0.00000 0.00175 0.00175 2.70809 A1 2.08327 -0.00336 0.00000 -0.02197 -0.02286 2.06041 A2 2.11011 0.00061 0.00000 -0.00069 -0.00062 2.10949 A3 2.08215 0.00250 0.00000 0.01755 0.01757 2.09972 A4 2.10854 0.00363 0.00000 0.01097 0.00786 2.11640 A5 2.11336 -0.00155 0.00000 -0.01373 -0.01333 2.10003 A6 1.70359 -0.00606 0.00000 -0.00727 -0.00705 1.69654 A7 2.04494 -0.00200 0.00000 -0.00948 -0.00919 2.03574 A8 1.48290 0.00226 0.00000 0.06525 0.06508 1.54798 A9 1.68979 0.00389 0.00000 0.00815 0.00826 1.69806 A10 1.99752 0.00020 0.00000 0.00690 0.00295 2.00046 A11 2.12934 0.00021 0.00000 -0.00674 -0.00466 2.12468 A12 2.15420 -0.00048 0.00000 -0.00057 0.00129 2.15549 A13 2.00798 -0.00418 0.00000 -0.00221 -0.00556 2.00242 A14 2.14553 0.00193 0.00000 0.00333 0.00478 2.15031 A15 2.12472 0.00239 0.00000 0.00133 0.00295 2.12767 A16 2.02960 0.00458 0.00000 0.04353 0.04248 2.07207 A17 2.04140 -0.00175 0.00000 -0.00761 -0.00825 2.03316 A18 2.10798 -0.00192 0.00000 -0.00479 -0.00535 2.10263 A19 2.09234 -0.00138 0.00000 -0.00438 -0.00502 2.08732 A20 2.07353 0.00158 0.00000 0.00691 0.00718 2.08071 A21 2.11082 -0.00031 0.00000 -0.00491 -0.00476 2.10606 A22 2.15211 0.00005 0.00000 0.00043 0.00039 2.15251 A23 2.15573 -0.00011 0.00000 -0.00203 -0.00207 2.15366 A24 1.97532 0.00006 0.00000 0.00170 0.00166 1.97698 A25 2.15413 0.00004 0.00000 -0.00050 -0.00050 2.15363 A26 2.15627 -0.00010 0.00000 -0.00081 -0.00082 2.15546 A27 1.97276 0.00006 0.00000 0.00130 0.00130 1.97407 A28 2.22324 -0.00205 0.00000 0.00002 0.00002 2.22325 A29 2.02228 -0.00085 0.00000 0.03370 0.03370 2.05598 D1 -0.38750 -0.00180 0.00000 -0.09154 -0.09078 -0.47828 D2 2.95286 -0.00200 0.00000 -0.01685 -0.01567 2.93719 D3 1.15984 -0.00232 0.00000 -0.01817 -0.01746 1.14238 D4 2.88769 0.00017 0.00000 -0.04848 -0.04869 2.83900 D5 -0.05513 -0.00003 0.00000 0.02621 0.02641 -0.02872 D6 -1.84815 -0.00034 0.00000 0.02489 0.02462 -1.82353 D7 0.04706 0.00117 0.00000 0.01894 0.01830 0.06536 D8 -2.97338 0.00222 0.00000 0.04133 0.04071 -2.93266 D9 3.05721 -0.00092 0.00000 -0.02477 -0.02493 3.03229 D10 0.03677 0.00014 0.00000 -0.00238 -0.00251 0.03426 D11 0.14013 0.00133 0.00000 0.16355 0.16479 0.30491 D12 -3.06926 0.00023 0.00000 0.15707 0.15840 -2.91086 D13 3.09048 0.00154 0.00000 0.09111 0.09177 -3.10093 D14 -0.11890 0.00044 0.00000 0.08463 0.08538 -0.03352 D15 -1.53306 0.00715 0.00000 0.13379 0.13388 -1.39918 D16 1.54075 0.00605 0.00000 0.12731 0.12748 1.66823 D17 -0.92948 -0.00188 0.00000 -0.03026 -0.02930 -0.95878 D18 1.17300 0.00216 0.00000 -0.01229 -0.01376 1.15924 D19 -3.07143 0.00019 0.00000 -0.01633 -0.01582 -3.08725 D20 0.40554 -0.00125 0.00000 -0.16970 -0.16833 0.23721 D21 -2.63083 -0.00279 0.00000 -0.19565 -0.19468 -2.82551 D22 -2.66717 -0.00016 0.00000 -0.16285 -0.16156 -2.82872 D23 0.57965 -0.00170 0.00000 -0.18880 -0.18790 0.39174 D24 0.06400 0.00033 0.00000 0.00300 0.00306 0.06706 D25 -3.07018 0.00009 0.00000 -0.01426 -0.01419 -3.08438 D26 3.13164 -0.00084 0.00000 -0.00381 -0.00388 3.12776 D27 -0.00254 -0.00108 0.00000 -0.02107 -0.02113 -0.02367 D28 -0.74083 -0.00062 0.00000 0.09828 0.09924 -0.64159 D29 2.87060 -0.00200 0.00000 0.03432 0.03417 2.90477 D30 2.29692 0.00087 0.00000 0.12403 0.12534 2.42226 D31 -0.37484 -0.00051 0.00000 0.06007 0.06027 -0.31457 D32 3.09597 0.00081 0.00000 0.00274 0.00287 3.09884 D33 -0.03869 0.00069 0.00000 0.00449 0.00461 -0.03408 D34 0.06649 -0.00045 0.00000 -0.02471 -0.02484 0.04165 D35 -3.06817 -0.00057 0.00000 -0.02297 -0.02309 -3.09127 D36 0.51947 0.00083 0.00000 -0.01764 -0.01874 0.50073 D37 -2.74591 -0.00011 0.00000 -0.03969 -0.04065 -2.78656 D38 -3.11105 0.00241 0.00000 0.04883 0.04889 -3.06215 D39 -0.09324 0.00147 0.00000 0.02678 0.02699 -0.06626 D40 1.89624 0.00060 0.00000 0.00942 0.00942 1.90566 Item Value Threshold Converged? Maximum Force 0.019764 0.000450 NO RMS Force 0.002995 0.000300 NO Maximum Displacement 0.380315 0.001800 NO RMS Displacement 0.115411 0.001200 NO Predicted change in Energy=-4.091005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776060 0.915247 0.259350 2 6 0 -0.068332 0.711124 -0.827513 3 6 0 -0.905201 1.816561 -1.375329 4 6 0 -0.476447 3.179524 -0.965141 5 6 0 0.870113 3.247422 -0.353959 6 6 0 1.282221 2.208544 0.468810 7 1 0 -2.203143 0.591829 -2.542737 8 1 0 1.164054 0.077736 0.826795 9 1 0 -0.330043 -0.301731 -1.139530 10 6 0 -1.901673 1.584086 -2.236799 11 6 0 -1.270394 4.253871 -1.048745 12 1 0 1.308728 4.240934 -0.252217 13 1 0 2.092195 2.353967 1.185758 14 1 0 -0.975724 5.237657 -0.716426 15 1 0 -2.272830 4.224190 -1.447798 16 1 0 -2.491642 2.368412 -2.689844 17 16 0 1.923928 2.337204 -2.155002 18 8 0 1.215328 1.062760 -2.197511 19 8 0 3.303358 2.555450 -1.833748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391378 0.000000 3 C 2.512206 1.490786 0.000000 4 C 2.862709 2.505693 1.486524 0.000000 5 C 2.413304 2.745494 2.498460 1.480330 0.000000 6 C 1.404525 2.397230 2.887787 2.468184 1.387823 7 H 4.102675 2.741103 2.132478 3.488045 4.613873 8 H 1.083493 2.157936 3.486356 3.939970 3.395216 9 H 2.159019 1.091661 2.207616 3.488693 3.828052 10 C 3.721339 2.471698 1.337585 2.488736 3.740932 11 C 4.128619 3.747659 2.486061 1.338492 2.465245 12 H 3.406704 3.832338 3.469935 2.195837 1.090779 13 H 2.158787 3.379359 3.978989 3.450483 2.159277 14 H 4.764884 4.617922 3.484685 2.132381 2.738527 15 H 4.812400 4.193590 2.769899 2.133373 3.468234 16 H 4.635441 3.476681 2.132905 2.773719 4.186934 17 S 3.027979 2.894039 2.980424 2.808393 2.276572 18 O 2.500177 1.910059 2.396005 2.976832 2.879341 19 O 3.668591 3.972699 4.297450 3.928214 2.930748 6 7 8 9 10 6 C 0.000000 7 H 4.881695 0.000000 8 H 2.163899 4.791247 0.000000 9 H 3.389341 2.505183 2.498550 0.000000 10 C 4.224625 1.081229 4.588396 2.688927 0.000000 11 C 3.605853 4.063568 5.185006 4.652527 2.989605 12 H 2.156663 5.558389 4.303187 4.910061 4.615635 13 H 1.091430 5.954556 2.484256 4.280997 5.315788 14 H 3.959625 5.140593 5.795254 5.592919 4.064173 15 H 4.513824 3.794443 5.846283 4.934918 2.780365 16 H 4.923891 1.805857 5.565794 3.769038 1.080963 17 S 2.704206 4.497709 3.817553 3.616012 3.899885 18 O 2.902854 3.467982 3.181089 2.317181 3.160541 19 O 3.083360 5.888975 4.218314 4.674080 5.310212 11 12 13 14 15 11 C 0.000000 12 H 2.699350 0.000000 13 H 4.462022 2.498447 0.000000 14 H 1.079399 2.535285 4.620184 0.000000 15 H 1.079353 3.775878 5.430175 1.801251 0.000000 16 H 2.782015 4.887860 6.002672 3.798020 2.243762 17 S 3.886014 2.761023 3.345036 4.346276 4.655495 18 O 4.204957 3.727423 3.725939 4.942073 4.766965 19 O 4.941666 3.052973 3.259589 5.172348 5.833311 16 17 18 19 16 H 0.000000 17 S 4.447954 0.000000 18 O 3.960902 1.458810 0.000000 19 O 5.860880 1.433061 2.592357 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 0.247553 -0.997170 1.695377 2 6 0 -0.545187 -1.449081 0.645009 3 6 0 -1.464106 -0.527869 -0.082588 4 6 0 -1.172343 0.917023 0.109544 5 6 0 0.145504 1.207104 0.718238 6 6 0 0.628119 0.354800 1.701454 7 1 0 -2.613320 -2.038388 -1.054752 8 1 0 0.694716 -1.694172 2.394083 9 1 0 -0.705159 -2.518602 0.495816 10 6 0 -2.411731 -0.986334 -0.907785 11 6 0 -2.058206 1.885095 -0.154358 12 1 0 0.489005 2.241021 0.665108 13 1 0 1.401899 0.687302 2.395663 14 1 0 -1.863326 2.932354 0.019921 15 1 0 -3.042672 1.698498 -0.555620 16 1 0 -3.058200 -0.342533 -1.487509 17 16 0 1.325884 0.126903 -0.901221 18 8 0 0.737581 -1.199197 -0.747969 19 8 0 2.670581 0.522030 -0.602345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5358615 0.9527513 0.8924581 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9743452738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992207 -0.122281 -0.014135 0.019324 Ang= -14.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.862155370953E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408255 -0.002496688 0.000311344 2 6 -0.002753766 -0.002376789 -0.002108343 3 6 0.003653408 0.000353297 0.000599661 4 6 0.000055111 -0.000963349 0.003316773 5 6 -0.001300128 0.002809807 -0.004003718 6 6 0.002691872 0.000080110 0.003853493 7 1 0.000114900 0.000071581 -0.000474159 8 1 -0.000105704 -0.001054469 0.000985917 9 1 0.000143591 -0.000565380 -0.000676552 10 6 -0.003785584 -0.001548972 0.000549596 11 6 0.000066348 0.001872237 -0.001765515 12 1 0.000291117 0.000279391 0.000206076 13 1 -0.000013412 0.000876850 0.001016400 14 1 0.000038055 0.000211667 -0.000206102 15 1 -0.000233845 0.000259483 0.000145841 16 1 -0.000393812 -0.000136953 -0.000002981 17 16 0.011302793 0.014464809 -0.000646647 18 8 -0.008659729 -0.013065636 -0.000525100 19 8 0.000297037 0.000929004 -0.000575985 ------------------------------------------------------------------- Cartesian Forces: Max 0.014464809 RMS 0.003537624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019047174 RMS 0.002488117 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 --- -0.17956 -0.00358 0.01026 0.01266 0.01643 Eigenvalues --- 0.01777 0.01839 0.01895 0.02042 0.02147 Eigenvalues --- 0.02546 0.02607 0.04119 0.04469 0.04678 Eigenvalues --- 0.06479 0.08385 0.08584 0.08634 0.08713 Eigenvalues --- 0.09352 0.09813 0.10466 0.11062 0.11088 Eigenvalues --- 0.11181 0.11997 0.14079 0.14726 0.16138 Eigenvalues --- 0.17126 0.19414 0.24021 0.25117 0.25686 Eigenvalues --- 0.26905 0.26977 0.26994 0.27911 0.28070 Eigenvalues --- 0.28600 0.32314 0.37321 0.38723 0.40919 Eigenvalues --- 0.45245 0.47391 0.69586 0.78942 0.80569 Eigenvalues --- 0.85848 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.65779 -0.47275 -0.19938 0.18041 -0.17649 D36 D28 R2 D1 D11 1 -0.16144 0.15913 0.15169 0.13241 -0.13232 RFO step: Lambda0=2.218982841D-04 Lambda=-7.70712378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17485214 RMS(Int)= 0.02970391 Iteration 2 RMS(Cart)= 0.05512435 RMS(Int)= 0.00193885 Iteration 3 RMS(Cart)= 0.00149603 RMS(Int)= 0.00172191 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00172191 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00172191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 0.00234 0.00000 -0.01394 -0.01405 2.61528 R2 2.65417 0.00430 0.00000 0.00922 0.01055 2.66472 R3 2.04751 0.00129 0.00000 0.00994 0.00994 2.05745 R4 2.81718 -0.00019 0.00000 -0.01037 -0.01088 2.80629 R5 2.06294 0.00068 0.00000 -0.00072 -0.00072 2.06222 R6 3.60949 0.00366 0.00000 0.18953 0.18953 3.79902 R7 2.80912 0.00174 0.00000 0.00671 0.00536 2.81449 R8 2.52767 0.00326 0.00000 0.00917 0.00917 2.53684 R9 2.79742 -0.00002 0.00000 -0.00540 -0.00605 2.79136 R10 2.52938 0.00207 0.00000 0.00733 0.00733 2.53672 R11 2.62260 0.00440 0.00000 0.00821 0.00964 2.63224 R12 2.06127 0.00039 0.00000 0.00398 0.00398 2.06526 R13 2.06250 0.00077 0.00000 0.00044 0.00044 2.06294 R14 2.04323 0.00004 0.00000 -0.00131 -0.00131 2.04192 R15 2.04272 0.00012 0.00000 0.00014 0.00014 2.04286 R16 2.03977 0.00014 0.00000 0.00019 0.00019 2.03996 R17 2.03968 0.00016 0.00000 -0.00036 -0.00036 2.03932 R18 2.75675 0.01905 0.00000 0.11193 0.11193 2.86868 R19 2.70809 0.00030 0.00000 -0.00351 -0.00351 2.70458 A1 2.06041 0.00003 0.00000 0.02608 0.02294 2.08335 A2 2.10949 -0.00013 0.00000 0.00512 0.00617 2.11566 A3 2.09972 0.00016 0.00000 -0.02351 -0.02257 2.07716 A4 2.11640 -0.00059 0.00000 -0.03559 -0.03815 2.07826 A5 2.10003 0.00026 0.00000 0.02079 0.02241 2.12244 A6 1.69654 0.00112 0.00000 -0.01512 -0.01643 1.68012 A7 2.03574 0.00006 0.00000 0.01584 0.01705 2.05279 A8 1.54798 0.00037 0.00000 0.00243 0.00211 1.55009 A9 1.69806 -0.00053 0.00000 0.00761 0.00769 1.70574 A10 2.00046 0.00111 0.00000 0.02325 0.01525 2.01571 A11 2.12468 -0.00172 0.00000 -0.03629 -0.03448 2.09020 A12 2.15549 0.00064 0.00000 0.01987 0.02149 2.17698 A13 2.00242 0.00028 0.00000 0.02965 0.02261 2.02502 A14 2.15031 0.00075 0.00000 -0.00823 -0.00536 2.14495 A15 2.12767 -0.00098 0.00000 -0.01747 -0.01471 2.11297 A16 2.07207 -0.00032 0.00000 0.00052 -0.00402 2.06806 A17 2.03316 0.00010 0.00000 0.00448 0.00710 2.04025 A18 2.10263 0.00001 0.00000 -0.00685 -0.00542 2.09721 A19 2.08732 -0.00116 0.00000 0.00102 -0.00013 2.08719 A20 2.08071 0.00115 0.00000 0.00551 0.00619 2.08690 A21 2.10606 0.00001 0.00000 -0.00488 -0.00438 2.10167 A22 2.15251 0.00010 0.00000 0.00282 0.00281 2.15531 A23 2.15366 0.00026 0.00000 0.00451 0.00450 2.15816 A24 1.97698 -0.00036 0.00000 -0.00726 -0.00727 1.96972 A25 2.15363 -0.00007 0.00000 -0.00061 -0.00061 2.15302 A26 2.15546 0.00034 0.00000 0.00696 0.00696 2.16241 A27 1.97407 -0.00027 0.00000 -0.00637 -0.00638 1.96769 A28 2.22325 0.00258 0.00000 0.00420 0.00420 2.22745 A29 2.05598 0.00815 0.00000 0.05427 0.05427 2.11025 D1 -0.47828 -0.00066 0.00000 -0.00551 -0.00479 -0.48306 D2 2.93719 0.00053 0.00000 -0.01252 -0.01301 2.92418 D3 1.14238 0.00038 0.00000 -0.01751 -0.01744 1.12494 D4 2.83900 -0.00107 0.00000 -0.05260 -0.05218 2.78682 D5 -0.02872 0.00011 0.00000 -0.05961 -0.06040 -0.08912 D6 -1.82353 -0.00004 0.00000 -0.06460 -0.06484 -1.88836 D7 0.06536 -0.00036 0.00000 -0.08298 -0.08230 -0.01695 D8 -2.93266 -0.00031 0.00000 -0.09548 -0.09581 -3.02847 D9 3.03229 0.00003 0.00000 -0.03321 -0.03308 2.99921 D10 0.03426 0.00007 0.00000 -0.04571 -0.04658 -0.01232 D11 0.30491 0.00150 0.00000 0.17107 0.16972 0.47463 D12 -2.91086 0.00188 0.00000 0.27132 0.26855 -2.64231 D13 -3.10093 0.00040 0.00000 0.17896 0.17887 -2.92206 D14 -0.03352 0.00078 0.00000 0.27921 0.27770 0.24419 D15 -1.39918 0.00000 0.00000 0.18938 0.18942 -1.20976 D16 1.66823 0.00037 0.00000 0.28963 0.28826 1.95649 D17 -0.95878 0.00065 0.00000 0.06240 0.06369 -0.89509 D18 1.15924 0.00015 0.00000 0.02605 0.02479 1.18403 D19 -3.08725 0.00024 0.00000 0.04265 0.04262 -3.04463 D20 0.23721 -0.00057 0.00000 -0.23572 -0.23682 0.00039 D21 -2.82551 -0.00120 0.00000 -0.29083 -0.29204 -3.11755 D22 -2.82872 -0.00085 0.00000 -0.33527 -0.33852 3.11594 D23 0.39174 -0.00148 0.00000 -0.39039 -0.39374 -0.00200 D24 0.06706 -0.00058 0.00000 -0.10369 -0.10310 -0.03605 D25 -3.08438 -0.00043 0.00000 -0.09405 -0.09346 3.10535 D26 3.12776 -0.00017 0.00000 0.00545 0.00486 3.13262 D27 -0.02367 -0.00001 0.00000 0.01510 0.01451 -0.00916 D28 -0.64159 -0.00047 0.00000 0.16469 0.16291 -0.47868 D29 2.90477 0.00008 0.00000 0.17104 0.17008 3.07485 D30 2.42226 0.00024 0.00000 0.21944 0.21747 2.63973 D31 -0.31457 0.00079 0.00000 0.22579 0.22464 -0.08993 D32 3.09884 0.00058 0.00000 0.03104 0.03030 3.12914 D33 -0.03408 0.00051 0.00000 0.03514 0.03439 0.00032 D34 0.04165 -0.00016 0.00000 -0.03003 -0.02929 0.01236 D35 -3.09127 -0.00023 0.00000 -0.02594 -0.02519 -3.11646 D36 0.50073 0.00089 0.00000 0.00669 0.00542 0.50615 D37 -2.78656 0.00094 0.00000 0.02026 0.01993 -2.76663 D38 -3.06215 0.00034 0.00000 0.00285 0.00099 -3.06116 D39 -0.06626 0.00039 0.00000 0.01642 0.01550 -0.05076 D40 1.90566 0.00115 0.00000 -0.05093 -0.05093 1.85473 Item Value Threshold Converged? Maximum Force 0.019047 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 0.734437 0.001800 NO RMS Displacement 0.225533 0.001200 NO Predicted change in Energy=-7.542057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768183 0.834538 0.176531 2 6 0 -0.045785 0.667891 -0.930261 3 6 0 -0.922335 1.788217 -1.356679 4 6 0 -0.440003 3.151256 -0.999351 5 6 0 0.843078 3.214254 -0.270217 6 6 0 1.212448 2.128077 0.519733 7 1 0 -2.402476 0.529802 -2.248911 8 1 0 1.168139 -0.021837 0.716943 9 1 0 -0.247866 -0.319778 -1.348074 10 6 0 -2.075640 1.527218 -1.992210 11 6 0 -1.128042 4.267103 -1.288229 12 1 0 1.242503 4.209029 -0.057414 13 1 0 1.938223 2.252250 1.325685 14 1 0 -0.790953 5.257728 -1.022984 15 1 0 -2.079125 4.272684 -1.798134 16 1 0 -2.775528 2.290973 -2.301197 17 16 0 2.050108 2.579644 -2.127600 18 8 0 1.308672 1.265047 -2.290543 19 8 0 3.416953 2.770690 -1.748676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383945 0.000000 3 C 2.473477 1.485026 0.000000 4 C 2.865239 2.515409 1.489363 0.000000 5 C 2.422445 2.776635 2.516081 1.477127 0.000000 6 C 1.410107 2.412006 2.862468 2.466801 1.392923 7 H 4.003587 2.704052 2.137874 3.504956 4.653508 8 H 1.088756 2.159310 3.456340 3.949722 3.398887 9 H 2.165461 1.091281 2.213284 3.493794 3.852443 10 C 3.642880 2.446730 1.342436 2.509696 3.785534 11 C 4.186131 3.775414 2.488348 1.342372 2.455638 12 H 3.415685 3.867972 3.497849 2.199308 1.092888 13 H 2.167823 3.396435 3.948822 3.445282 2.161411 14 H 4.840904 4.650858 3.487997 2.135638 2.722591 15 H 4.881323 4.228736 2.775900 2.140649 3.463246 16 H 4.562699 3.459097 2.139906 2.808836 4.251074 17 S 3.161921 3.079154 3.171135 2.792909 2.304240 18 O 2.562015 2.010352 2.474510 2.877989 2.845682 19 O 3.804088 4.133052 4.466356 3.947458 3.001236 6 7 8 9 10 6 C 0.000000 7 H 4.825717 0.000000 8 H 2.159395 4.674386 0.000000 9 H 3.407816 2.485082 2.521535 0.000000 10 C 4.181198 1.080535 4.501243 2.677137 0.000000 11 C 3.649939 4.063805 5.261955 4.670949 2.983371 12 H 2.159714 5.623633 4.301789 4.939342 4.684615 13 H 1.091663 5.881006 2.476907 4.306193 5.257870 14 H 4.023470 5.143266 5.893997 5.613306 4.062822 15 H 4.561393 3.783771 5.942496 4.964551 2.752320 16 H 4.887548 1.801007 5.478208 3.756798 1.081035 17 S 2.813176 4.903272 3.954365 3.780872 4.260016 18 O 2.941382 3.783508 3.274263 2.413033 3.407537 19 O 3.227765 6.256002 4.351396 4.810652 5.636853 11 12 13 14 15 11 C 0.000000 12 H 2.671659 0.000000 13 H 4.504905 2.495191 0.000000 14 H 1.079501 2.483352 4.690155 0.000000 15 H 1.079163 3.750649 5.475353 1.797374 0.000000 16 H 2.765032 4.985787 5.947707 3.791306 2.159914 17 S 3.694956 2.755502 3.470574 4.057578 4.474986 18 O 3.994315 3.695711 3.801054 4.685791 4.556919 19 O 4.807103 3.107639 3.450669 4.941504 5.697833 16 17 18 19 16 H 0.000000 17 S 4.837378 0.000000 18 O 4.211095 1.518040 0.000000 19 O 6.235561 1.431204 2.646777 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 0.001221 -1.627078 1.179234 2 6 0 -0.782979 -1.560927 0.040832 3 6 0 -1.577395 -0.333222 -0.217905 4 6 0 -1.028503 0.920911 0.368669 5 6 0 0.230512 0.783967 1.128952 6 6 0 0.508543 -0.436699 1.739613 7 1 0 -3.097477 -1.334759 -1.338966 8 1 0 0.331717 -2.583065 1.582035 9 1 0 -1.028222 -2.453358 -0.537370 10 6 0 -2.721713 -0.414610 -0.915075 11 6 0 -1.639784 2.110059 0.249389 12 1 0 0.680037 1.704008 1.510862 13 1 0 1.212501 -0.490514 2.572245 14 1 0 -1.254478 3.021490 0.680845 15 1 0 -2.571005 2.258119 -0.275489 16 1 0 -3.364750 0.431779 -1.111960 17 16 0 1.460803 0.382496 -0.777544 18 8 0 0.649624 -0.838915 -1.170722 19 8 0 2.822804 0.422910 -0.339747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5417913 0.9205070 0.8443058 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 346.3212527931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982184 -0.177471 0.010142 0.060958 Ang= -21.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.924761690726E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.000698200 -0.005414662 0.003155638 2 6 0.003016182 0.004503373 0.000521240 3 6 -0.001729008 -0.000845024 -0.001299364 4 6 -0.002781682 0.001545678 -0.003243658 5 6 0.000252344 -0.003707102 0.004154785 6 6 0.001351347 0.007287689 -0.004873510 7 1 0.000187343 -0.000090277 0.000115084 8 1 0.000073531 -0.000239497 -0.001505132 9 1 0.001456861 0.000900037 -0.000850951 10 6 0.001587680 0.002508041 0.000815341 11 6 0.000642085 -0.000238719 -0.000199848 12 1 -0.000361063 -0.000949748 -0.000188281 13 1 0.000458377 -0.000194701 -0.000531722 14 1 -0.000034225 -0.000089467 0.000044116 15 1 0.000121133 -0.000327058 -0.000061486 16 1 0.000325161 0.000170668 -0.000006610 17 16 -0.021326081 -0.032097263 0.001265061 18 8 0.017733331 0.028335772 0.002765045 19 8 -0.001671515 -0.001057741 -0.000075748 ------------------------------------------------------------------- Cartesian Forces: Max 0.032097263 RMS 0.007057028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039816443 RMS 0.004954396 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18020 -0.00035 0.01028 0.01282 0.01651 Eigenvalues --- 0.01778 0.01849 0.01897 0.02069 0.02154 Eigenvalues --- 0.02556 0.02612 0.04146 0.04472 0.04691 Eigenvalues --- 0.06479 0.08548 0.08644 0.08700 0.08860 Eigenvalues --- 0.09433 0.09857 0.10494 0.11061 0.11114 Eigenvalues --- 0.11577 0.12473 0.14099 0.15036 0.16112 Eigenvalues --- 0.17222 0.20016 0.24054 0.25197 0.25739 Eigenvalues --- 0.26907 0.26980 0.27030 0.27911 0.28073 Eigenvalues --- 0.28638 0.32549 0.37465 0.38837 0.41187 Eigenvalues --- 0.45459 0.47489 0.69688 0.78974 0.80592 Eigenvalues --- 0.86648 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.66437 -0.46761 -0.19888 0.18224 -0.17534 D28 D36 R2 D1 D11 1 0.16479 -0.16307 0.15205 0.12914 -0.12524 RFO step: Lambda0=6.500323792D-04 Lambda=-7.47250426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.15997386 RMS(Int)= 0.02899769 Iteration 2 RMS(Cart)= 0.06103364 RMS(Int)= 0.00229497 Iteration 3 RMS(Cart)= 0.00185300 RMS(Int)= 0.00209349 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00209349 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00209349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 0.00039 0.00000 0.02227 0.02350 2.63878 R2 2.66472 0.00356 0.00000 -0.00312 -0.00119 2.66353 R3 2.05745 -0.00053 0.00000 -0.00885 -0.00885 2.04860 R4 2.80629 0.00222 0.00000 0.00623 0.00513 2.81142 R5 2.06222 -0.00076 0.00000 0.00068 0.00068 2.06290 R6 3.79902 -0.00765 0.00000 -0.19518 -0.19518 3.60384 R7 2.81449 -0.00181 0.00000 -0.00810 -0.00985 2.80464 R8 2.53684 -0.00274 0.00000 -0.00472 -0.00472 2.53211 R9 2.79136 0.00087 0.00000 -0.00187 -0.00258 2.78879 R10 2.53672 -0.00087 0.00000 0.00123 0.00123 2.53795 R11 2.63224 -0.00389 0.00000 0.00307 0.00366 2.63590 R12 2.06526 -0.00103 0.00000 -0.00162 -0.00162 2.06363 R13 2.06294 -0.00011 0.00000 0.00173 0.00173 2.06467 R14 2.04192 0.00000 0.00000 0.00024 0.00024 2.04215 R15 2.04286 -0.00009 0.00000 0.00093 0.00093 2.04379 R16 2.03996 -0.00008 0.00000 -0.00069 -0.00069 2.03927 R17 2.03932 -0.00008 0.00000 -0.00045 -0.00045 2.03887 R18 2.86868 -0.03982 0.00000 -0.15047 -0.15047 2.71821 R19 2.70458 -0.00176 0.00000 -0.00214 -0.00214 2.70244 A1 2.08335 -0.00338 0.00000 -0.04493 -0.04597 2.03738 A2 2.11566 0.00057 0.00000 0.00346 0.00400 2.11965 A3 2.07716 0.00268 0.00000 0.04003 0.04065 2.11781 A4 2.07826 0.00203 0.00000 0.00276 -0.00316 2.07509 A5 2.12244 -0.00062 0.00000 -0.00276 -0.00053 2.12191 A6 1.68012 -0.00299 0.00000 0.04449 0.04551 1.72563 A7 2.05279 -0.00083 0.00000 -0.00579 -0.00260 2.05018 A8 1.55009 -0.00034 0.00000 0.05448 0.05386 1.60395 A9 1.70574 0.00128 0.00000 -0.07517 -0.07533 1.63042 A10 2.01571 0.00038 0.00000 -0.00650 -0.01596 1.99975 A11 2.09020 0.00251 0.00000 0.00490 0.00874 2.09894 A12 2.17698 -0.00288 0.00000 0.00037 0.00464 2.18162 A13 2.02502 -0.00169 0.00000 -0.01939 -0.02811 1.99691 A14 2.14495 0.00060 0.00000 0.01953 0.02296 2.16791 A15 2.11297 0.00110 0.00000 0.00125 0.00454 2.11751 A16 2.06806 0.00281 0.00000 0.04961 0.04561 2.11367 A17 2.04025 -0.00107 0.00000 -0.01215 -0.01002 2.03023 A18 2.09721 -0.00120 0.00000 -0.02465 -0.02303 2.07418 A19 2.08719 0.00094 0.00000 0.00942 0.00768 2.09487 A20 2.08690 -0.00052 0.00000 0.00412 0.00506 2.09196 A21 2.10167 -0.00040 0.00000 -0.01130 -0.01061 2.09107 A22 2.15531 -0.00011 0.00000 0.00033 0.00032 2.15563 A23 2.15816 -0.00027 0.00000 -0.00044 -0.00045 2.15771 A24 1.96972 0.00037 0.00000 0.00011 0.00010 1.96982 A25 2.15302 0.00019 0.00000 0.00023 0.00022 2.15324 A26 2.16241 -0.00044 0.00000 -0.00049 -0.00049 2.16192 A27 1.96769 0.00024 0.00000 0.00020 0.00019 1.96788 A28 2.22745 -0.00228 0.00000 0.01793 0.01793 2.24538 A29 2.11025 -0.01895 0.00000 -0.01223 -0.01223 2.09802 D1 -0.48306 0.00079 0.00000 -0.07204 -0.06997 -0.55304 D2 2.92418 -0.00161 0.00000 -0.04579 -0.04334 2.88084 D3 1.12494 -0.00102 0.00000 0.01600 0.01760 1.14254 D4 2.78682 0.00182 0.00000 -0.06182 -0.06161 2.72520 D5 -0.08912 -0.00057 0.00000 -0.03557 -0.03498 -0.12411 D6 -1.88836 0.00002 0.00000 0.02622 0.02596 -1.86240 D7 -0.01695 0.00087 0.00000 -0.01070 -0.01146 -0.02840 D8 -3.02847 0.00072 0.00000 -0.02930 -0.03102 -3.05949 D9 2.99921 -0.00028 0.00000 -0.02322 -0.02251 2.97669 D10 -0.01232 -0.00044 0.00000 -0.04183 -0.04208 -0.05439 D11 0.47463 -0.00094 0.00000 0.22266 0.22412 0.69875 D12 -2.64231 -0.00143 0.00000 0.27514 0.27684 -2.36546 D13 -2.92206 0.00137 0.00000 0.19785 0.19889 -2.72317 D14 0.24419 0.00088 0.00000 0.25033 0.25162 0.49581 D15 -1.20976 0.00259 0.00000 0.14124 0.14192 -1.06784 D16 1.95649 0.00210 0.00000 0.19372 0.19464 2.15113 D17 -0.89509 -0.00076 0.00000 0.03794 0.03883 -0.85626 D18 1.18403 0.00113 0.00000 0.04860 0.04775 1.23178 D19 -3.04463 0.00030 0.00000 0.04690 0.04686 -2.99777 D20 0.00039 0.00046 0.00000 -0.26798 -0.26486 -0.26447 D21 -3.11755 -0.00003 0.00000 -0.33465 -0.33279 2.83285 D22 3.11594 0.00107 0.00000 -0.32335 -0.32042 2.79552 D23 -0.00200 0.00058 0.00000 -0.39002 -0.38835 -0.39035 D24 -0.03605 0.00032 0.00000 -0.04937 -0.04993 -0.08598 D25 3.10535 0.00045 0.00000 -0.04136 -0.04192 3.06343 D26 3.13262 -0.00028 0.00000 0.00836 0.00892 3.14154 D27 -0.00916 -0.00016 0.00000 0.01637 0.01693 0.00777 D28 -0.47868 0.00061 0.00000 0.19320 0.19421 -0.28447 D29 3.07485 -0.00043 0.00000 0.16718 0.16653 -3.04181 D30 2.63973 0.00109 0.00000 0.25882 0.26026 2.89998 D31 -0.08993 0.00005 0.00000 0.23280 0.23258 0.14264 D32 3.12914 0.00019 0.00000 0.02071 0.02188 -3.13217 D33 0.00032 0.00016 0.00000 0.02715 0.02832 0.02863 D34 0.01236 -0.00029 0.00000 -0.04897 -0.05014 -0.03778 D35 -3.11646 -0.00031 0.00000 -0.04253 -0.04370 3.12303 D36 0.50615 -0.00119 0.00000 -0.04368 -0.04617 0.45998 D37 -2.76663 -0.00105 0.00000 -0.02373 -0.02543 -2.79206 D38 -3.06116 -0.00005 0.00000 -0.01298 -0.01412 -3.07528 D39 -0.05076 0.00010 0.00000 0.00697 0.00662 -0.04414 D40 1.85473 -0.00074 0.00000 -0.05661 -0.05661 1.79812 Item Value Threshold Converged? Maximum Force 0.039816 0.000450 NO RMS Force 0.004954 0.000300 NO Maximum Displacement 0.735565 0.001800 NO RMS Displacement 0.206038 0.001200 NO Predicted change in Energy=-5.708036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819286 0.779152 0.094770 2 6 0 0.039737 0.701808 -1.061174 3 6 0 -0.933937 1.790084 -1.345754 4 6 0 -0.441273 3.155552 -1.036742 5 6 0 0.764791 3.191108 -0.187024 6 6 0 1.167891 2.070506 0.539194 7 1 0 -2.508118 0.491055 -1.975468 8 1 0 1.243450 -0.107913 0.551291 9 1 0 -0.076629 -0.234293 -1.610582 10 6 0 -2.174743 1.495509 -1.756923 11 6 0 -0.990918 4.283171 -1.516408 12 1 0 1.098106 4.178398 0.139603 13 1 0 1.839546 2.189187 1.392728 14 1 0 -0.616196 5.269374 -1.289420 15 1 0 -1.861231 4.303975 -2.153741 16 1 0 -2.946291 2.237385 -1.911952 17 16 0 1.987145 2.638521 -2.021932 18 8 0 1.294328 1.411302 -2.309986 19 8 0 3.335612 2.820904 -1.582068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396383 0.000000 3 C 2.484127 1.487741 0.000000 4 C 2.918322 2.500566 1.484153 0.000000 5 C 2.428973 2.736139 2.488213 1.475763 0.000000 6 C 1.409479 2.388984 2.837137 2.500062 1.394859 7 H 3.929440 2.715127 2.135898 3.500371 4.604427 8 H 1.084072 2.169013 3.455748 4.001293 3.414347 9 H 2.176686 1.091639 2.214321 3.457356 3.803667 10 C 3.592512 2.453151 1.339937 2.505857 3.739051 11 C 4.260385 3.754418 2.499570 1.343024 2.458125 12 H 3.410956 3.827361 3.469802 2.190819 1.092028 13 H 2.171134 3.387218 3.918007 3.469629 2.157443 14 H 4.913113 4.620065 3.494222 2.136044 2.727928 15 H 4.966423 4.216989 2.798636 2.140758 3.464455 16 H 4.509207 3.463840 2.137809 2.807871 4.202035 17 S 3.049848 2.909692 3.116053 2.671168 2.272969 18 O 2.531428 1.907068 2.457312 2.770536 2.820476 19 O 3.648620 3.952807 4.398577 3.830696 2.948273 6 7 8 9 10 6 C 0.000000 7 H 4.725593 0.000000 8 H 2.179763 4.562624 0.000000 9 H 3.388579 2.563476 2.536193 0.000000 10 C 4.095849 1.080661 4.425252 2.723181 0.000000 11 C 3.712391 4.110082 5.343164 4.610019 3.038149 12 H 2.146568 5.574484 4.308489 4.890296 4.637483 13 H 1.092578 5.755917 2.517939 4.308696 5.149370 14 H 4.093843 5.184820 5.980110 5.539370 4.109706 15 H 4.627728 3.871511 6.034982 4.906700 2.853636 16 H 4.791916 1.801582 5.396473 3.799340 1.081527 17 S 2.748306 4.982083 3.836334 3.561099 4.324120 18 O 2.927176 3.926493 3.239986 2.253146 3.513889 19 O 3.124398 6.303343 4.184057 4.580221 5.670207 11 12 13 14 15 11 C 0.000000 12 H 2.667840 0.000000 13 H 4.567206 2.465161 0.000000 14 H 1.079136 2.484183 4.765725 0.000000 15 H 1.078922 3.746048 5.544865 1.796986 0.000000 16 H 2.857478 4.932906 5.816139 3.874254 2.346617 17 S 3.439373 2.798901 3.447259 3.772975 4.195368 18 O 3.754963 3.700785 3.822625 4.424519 4.283635 19 O 4.567427 3.132630 3.389202 4.658050 5.434472 16 17 18 19 16 H 0.000000 17 S 4.950939 0.000000 18 O 4.338628 1.438415 0.000000 19 O 6.317564 1.430072 2.585282 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 0.061321 -1.776823 0.910827 2 6 0 -0.720623 -1.496284 -0.211557 3 6 0 -1.590107 -0.289139 -0.198437 4 6 0 -0.974744 0.908083 0.426621 5 6 0 0.228465 0.624903 1.232831 6 6 0 0.526273 -0.671742 1.651941 7 1 0 -3.275952 -1.246617 -1.094663 8 1 0 0.401840 -2.783355 1.125657 9 1 0 -0.921625 -2.253339 -0.971913 10 6 0 -2.852186 -0.361173 -0.642735 11 6 0 -1.418138 2.163620 0.251289 12 1 0 0.650466 1.467078 1.785262 13 1 0 1.204937 -0.828039 2.493792 14 1 0 -0.954882 3.025683 0.706016 15 1 0 -2.282103 2.418769 -0.342459 16 1 0 -3.552301 0.461711 -0.593717 17 16 0 1.397266 0.436314 -0.707459 18 8 0 0.595238 -0.614860 -1.273870 19 8 0 2.756235 0.383412 -0.265292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5949812 0.9675376 0.8614564 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 349.1175890342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998592 -0.050788 -0.012011 0.009525 Ang= -6.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.871766172924E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.002150846 0.004070426 -0.002426814 2 6 0.005129477 -0.003269110 -0.002766755 3 6 -0.005852546 -0.001374087 0.002216787 4 6 -0.001618258 0.004500174 -0.001240685 5 6 0.002075115 -0.001023685 0.003156983 6 6 -0.002151581 -0.000575579 0.001571301 7 1 0.000005283 -0.000156319 0.000449584 8 1 0.000473229 0.000693454 -0.000274645 9 1 -0.001659563 -0.001087257 0.001707962 10 6 0.001529712 0.002248205 -0.001718688 11 6 -0.001766117 -0.002716526 0.001284109 12 1 0.000838083 0.000223830 -0.001189495 13 1 0.000564536 -0.000644574 -0.001011102 14 1 -0.000048148 -0.000037515 0.000220115 15 1 0.000195465 -0.000647714 -0.000101831 16 1 0.000587198 0.000237969 0.000075235 17 16 0.018620669 0.026521305 0.006015203 18 8 -0.015854067 -0.028159364 -0.005754306 19 8 0.001082361 0.001196366 -0.000212960 ------------------------------------------------------------------- Cartesian Forces: Max 0.028159364 RMS 0.006436617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034299985 RMS 0.004062322 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18112 -0.00097 0.01032 0.01287 0.01658 Eigenvalues --- 0.01779 0.01848 0.01899 0.02073 0.02155 Eigenvalues --- 0.02564 0.02612 0.04146 0.04471 0.04691 Eigenvalues --- 0.06459 0.08565 0.08645 0.08731 0.08803 Eigenvalues --- 0.09479 0.09898 0.10491 0.11057 0.11119 Eigenvalues --- 0.11859 0.12464 0.14082 0.15097 0.15957 Eigenvalues --- 0.17206 0.20783 0.24096 0.25224 0.25690 Eigenvalues --- 0.26907 0.26981 0.27021 0.27912 0.28076 Eigenvalues --- 0.28628 0.32986 0.37434 0.38824 0.41071 Eigenvalues --- 0.45505 0.47544 0.69663 0.78977 0.80597 Eigenvalues --- 0.86922 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.66977 -0.46170 -0.19945 0.18088 -0.17371 D36 R2 D28 D11 D1 1 -0.16051 0.15102 0.14779 -0.14129 0.13094 RFO step: Lambda0=7.200909011D-04 Lambda=-5.00089275D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14789576 RMS(Int)= 0.01265235 Iteration 2 RMS(Cart)= 0.02344510 RMS(Int)= 0.00116894 Iteration 3 RMS(Cart)= 0.00031303 RMS(Int)= 0.00115706 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00115706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 -0.00246 0.00000 -0.01166 -0.01125 2.62753 R2 2.66353 -0.00109 0.00000 -0.00011 0.00100 2.66453 R3 2.04860 -0.00050 0.00000 0.00206 0.00206 2.05066 R4 2.81142 0.00347 0.00000 0.00302 0.00231 2.81374 R5 2.06290 0.00025 0.00000 -0.00050 -0.00050 2.06240 R6 3.60384 0.00234 0.00000 0.06193 0.06193 3.66576 R7 2.80464 0.00043 0.00000 0.00774 0.00663 2.81127 R8 2.53211 -0.00211 0.00000 -0.00048 -0.00048 2.53163 R9 2.78879 0.00269 0.00000 0.00584 0.00560 2.79439 R10 2.53795 -0.00269 0.00000 -0.00368 -0.00368 2.53427 R11 2.63590 -0.00068 0.00000 -0.01093 -0.01026 2.62564 R12 2.06363 0.00010 0.00000 -0.00069 -0.00069 2.06295 R13 2.06467 -0.00051 0.00000 -0.00065 -0.00065 2.06402 R14 2.04215 0.00005 0.00000 0.00036 0.00036 2.04252 R15 2.04379 -0.00027 0.00000 -0.00067 -0.00067 2.04312 R16 2.03927 0.00000 0.00000 0.00032 0.00032 2.03959 R17 2.03887 -0.00011 0.00000 0.00057 0.00057 2.03944 R18 2.71821 0.03430 0.00000 0.05622 0.05622 2.77443 R19 2.70244 0.00111 0.00000 0.00066 0.00066 2.70311 A1 2.03738 0.00256 0.00000 0.02115 0.01989 2.05728 A2 2.11965 -0.00108 0.00000 -0.00739 -0.00679 2.11286 A3 2.11781 -0.00146 0.00000 -0.01514 -0.01447 2.10335 A4 2.07509 -0.00288 0.00000 0.01535 0.01252 2.08762 A5 2.12191 0.00170 0.00000 -0.00656 -0.00529 2.11662 A6 1.72563 -0.00272 0.00000 -0.02537 -0.02496 1.70066 A7 2.05018 0.00064 0.00000 -0.00510 -0.00365 2.04654 A8 1.60395 0.00576 0.00000 -0.02076 -0.02065 1.58330 A9 1.63042 -0.00095 0.00000 0.03295 0.03279 1.66320 A10 1.99975 0.00092 0.00000 0.01951 0.01366 2.01342 A11 2.09894 0.00222 0.00000 0.00480 0.00706 2.10600 A12 2.18162 -0.00313 0.00000 -0.02040 -0.01814 2.16348 A13 1.99691 -0.00015 0.00000 0.01679 0.01151 2.00842 A14 2.16791 -0.00337 0.00000 -0.01569 -0.01358 2.15433 A15 2.11751 0.00353 0.00000 0.00081 0.00292 2.12043 A16 2.11367 -0.00162 0.00000 -0.01620 -0.01858 2.09509 A17 2.03023 0.00060 0.00000 0.00036 0.00166 2.03189 A18 2.07418 0.00097 0.00000 0.01405 0.01516 2.08934 A19 2.09487 0.00062 0.00000 -0.00073 -0.00179 2.09308 A20 2.09196 -0.00095 0.00000 -0.00849 -0.00795 2.08401 A21 2.09107 0.00033 0.00000 0.00764 0.00809 2.09916 A22 2.15563 0.00016 0.00000 -0.00134 -0.00135 2.15428 A23 2.15771 -0.00066 0.00000 -0.00181 -0.00181 2.15590 A24 1.96982 0.00050 0.00000 0.00319 0.00319 1.97300 A25 2.15324 0.00029 0.00000 0.00040 0.00040 2.15364 A26 2.16192 -0.00079 0.00000 -0.00305 -0.00305 2.15887 A27 1.96788 0.00050 0.00000 0.00271 0.00271 1.97059 A28 2.24538 0.00279 0.00000 -0.00495 -0.00495 2.24043 A29 2.09802 0.00732 0.00000 -0.01240 -0.01240 2.08562 D1 -0.55304 -0.00094 0.00000 0.03603 0.03698 -0.51606 D2 2.88084 0.00109 0.00000 0.02215 0.02287 2.90371 D3 1.14254 0.00355 0.00000 0.00072 0.00104 1.14358 D4 2.72520 -0.00102 0.00000 0.04839 0.04883 2.77403 D5 -0.12411 0.00100 0.00000 0.03450 0.03473 -0.08938 D6 -1.86240 0.00347 0.00000 0.01308 0.01289 -1.84951 D7 -0.02840 0.00121 0.00000 0.03216 0.03207 0.00367 D8 -3.05949 0.00114 0.00000 0.04810 0.04753 -3.01196 D9 2.97669 0.00133 0.00000 0.02046 0.02090 2.99760 D10 -0.05439 0.00125 0.00000 0.03641 0.03636 -0.01803 D11 0.69875 -0.00023 0.00000 -0.16587 -0.16556 0.53318 D12 -2.36546 -0.00017 0.00000 -0.21756 -0.21786 -2.58333 D13 -2.72317 -0.00196 0.00000 -0.15298 -0.15243 -2.87560 D14 0.49581 -0.00190 0.00000 -0.20468 -0.20473 0.29108 D15 -1.06784 0.00003 0.00000 -0.12704 -0.12649 -1.19433 D16 2.15113 0.00009 0.00000 -0.17873 -0.17879 1.97235 D17 -0.85626 0.00251 0.00000 -0.03960 -0.03864 -0.89490 D18 1.23178 0.00038 0.00000 -0.03128 -0.03230 1.19948 D19 -2.99777 0.00144 0.00000 -0.03590 -0.03584 -3.03361 D20 -0.26447 0.00048 0.00000 0.20242 0.20310 -0.06138 D21 2.83285 0.00081 0.00000 0.25159 0.25204 3.08489 D22 2.79552 0.00070 0.00000 0.25835 0.25868 3.05420 D23 -0.39035 0.00103 0.00000 0.30751 0.30762 -0.08272 D24 -0.08598 0.00045 0.00000 0.05155 0.05113 -0.03484 D25 3.06343 0.00019 0.00000 0.04472 0.04430 3.10773 D26 3.14154 0.00030 0.00000 -0.00788 -0.00746 3.13408 D27 0.00777 0.00003 0.00000 -0.01471 -0.01430 -0.00653 D28 -0.28447 -0.00076 0.00000 -0.14475 -0.14425 -0.42872 D29 -3.04181 -0.00089 0.00000 -0.14298 -0.14293 3.09844 D30 2.89998 -0.00089 0.00000 -0.19186 -0.19168 2.70830 D31 0.14264 -0.00102 0.00000 -0.19010 -0.19036 -0.04772 D32 -3.13217 -0.00030 0.00000 -0.01777 -0.01748 3.13354 D33 0.02863 -0.00032 0.00000 -0.02233 -0.02203 0.00660 D34 -0.03778 -0.00005 0.00000 0.03498 0.03468 -0.00310 D35 3.12303 -0.00007 0.00000 0.03042 0.03012 -3.13004 D36 0.45998 0.00021 0.00000 0.02104 0.02017 0.48015 D37 -2.79206 0.00021 0.00000 0.00408 0.00355 -2.78851 D38 -3.07528 0.00026 0.00000 0.01609 0.01561 -3.05967 D39 -0.04414 0.00025 0.00000 -0.00087 -0.00101 -0.04515 D40 1.79812 0.00125 0.00000 0.04861 0.04861 1.84674 Item Value Threshold Converged? Maximum Force 0.034300 0.000450 NO RMS Force 0.004062 0.000300 NO Maximum Displacement 0.592780 0.001800 NO RMS Displacement 0.166115 0.001200 NO Predicted change in Energy=-2.710034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799817 0.824848 0.161759 2 6 0 -0.006174 0.685953 -0.962688 3 6 0 -0.921298 1.793642 -1.353320 4 6 0 -0.451983 3.161278 -1.003386 5 6 0 0.817031 3.213704 -0.246098 6 6 0 1.216876 2.123943 0.517484 7 1 0 -2.421942 0.537297 -2.206649 8 1 0 1.210582 -0.043338 0.666838 9 1 0 -0.180993 -0.290700 -1.417317 10 6 0 -2.092306 1.534179 -1.950115 11 6 0 -1.116716 4.277907 -1.334693 12 1 0 1.203402 4.207966 -0.013946 13 1 0 1.946785 2.251952 1.319869 14 1 0 -0.779334 5.269490 -1.074246 15 1 0 -2.049758 4.280594 -1.877047 16 1 0 -2.804577 2.299481 -2.225638 17 16 0 2.008027 2.534098 -2.080927 18 8 0 1.296201 1.265317 -2.278414 19 8 0 3.366912 2.737177 -1.683056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390430 0.000000 3 C 2.489230 1.488966 0.000000 4 C 2.895423 2.515480 1.487662 0.000000 5 C 2.423485 2.753306 2.502859 1.478725 0.000000 6 C 1.410010 2.398870 2.860209 2.484793 1.389429 7 H 4.008962 2.721300 2.135066 3.494833 4.636578 8 H 1.085162 2.160490 3.464165 3.977855 3.405386 9 H 2.167930 1.091376 2.212833 3.487253 3.827357 10 C 3.650691 2.458952 1.339681 2.496879 3.766791 11 C 4.223279 3.778071 2.492008 1.341079 2.461085 12 H 3.411634 3.842885 3.483853 2.194276 1.091666 13 H 2.166421 3.387694 3.947390 3.460993 2.157212 14 H 4.876092 4.649627 3.489922 2.134651 2.731385 15 H 4.921280 4.234824 2.780763 2.137531 3.466515 16 H 4.567917 3.468368 2.136247 2.787704 4.227342 17 S 3.067727 2.953490 3.107833 2.757915 2.290618 18 O 2.528805 1.939839 2.460127 2.876893 2.855893 19 O 3.694634 4.012999 4.403150 3.902022 2.965438 6 7 8 9 10 6 C 0.000000 7 H 4.814493 0.000000 8 H 2.172430 4.667900 0.000000 9 H 3.395291 2.516044 2.518209 0.000000 10 C 4.169838 1.080853 4.499564 2.695770 0.000000 11 C 3.676380 4.056609 5.300528 4.664180 2.976333 12 H 2.150756 5.605789 4.305473 4.911619 4.664716 13 H 1.092234 5.870447 2.497359 4.299385 5.246165 14 H 4.051286 5.135576 5.934414 5.602805 4.055069 15 H 4.588662 3.776166 5.983106 4.959876 2.747716 16 H 4.871100 1.803348 5.475100 3.774336 1.081171 17 S 2.746977 4.860827 3.850884 3.634786 4.222520 18 O 2.925846 3.789425 3.224037 2.311877 3.414973 19 O 3.137050 6.214857 4.231196 4.671861 5.596569 11 12 13 14 15 11 C 0.000000 12 H 2.670620 0.000000 13 H 4.531692 2.481465 0.000000 14 H 1.079304 2.486425 4.719008 0.000000 15 H 1.079224 3.749597 5.505272 1.798995 0.000000 16 H 2.748968 4.959616 5.928602 3.774687 2.148505 17 S 3.655372 2.778788 3.413029 4.033008 4.422379 18 O 3.973471 3.714244 3.787393 4.668111 4.521994 19 O 4.753749 3.103212 3.357046 4.896388 5.635609 16 17 18 19 16 H 0.000000 17 S 4.820492 0.000000 18 O 4.229498 1.468163 0.000000 19 O 6.210737 1.430424 2.609343 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 0.127132 -1.594203 1.191763 2 6 0 -0.674383 -1.555231 0.056268 3 6 0 -1.556987 -0.379818 -0.181290 4 6 0 -1.053945 0.913444 0.354959 5 6 0 0.210687 0.826669 1.116409 6 6 0 0.576076 -0.368176 1.724150 7 1 0 -3.084490 -1.465573 -1.204214 8 1 0 0.511133 -2.534436 1.573971 9 1 0 -0.871916 -2.455015 -0.528941 10 6 0 -2.730276 -0.522764 -0.811929 11 6 0 -1.686430 2.082724 0.178211 12 1 0 0.621717 1.768684 1.484370 13 1 0 1.303500 -0.371598 2.538900 14 1 0 -1.324640 3.019536 0.573670 15 1 0 -2.615256 2.185368 -0.361669 16 1 0 -3.420009 0.292286 -0.981901 17 16 0 1.396000 0.373374 -0.790549 18 8 0 0.652100 -0.836336 -1.162998 19 8 0 2.756988 0.482698 -0.364083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5637857 0.9435230 0.8593843 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9358857323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997609 0.063882 0.003480 -0.026134 Ang= 7.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.647968179015E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107626 -0.000063231 -0.000545971 2 6 0.001471917 0.000746990 -0.001394488 3 6 -0.000637030 -0.000203417 0.000995166 4 6 0.000837522 -0.000182333 0.000022635 5 6 -0.000663582 0.000309341 -0.000260951 6 6 0.000045332 -0.000213493 0.001448089 7 1 -0.000080821 -0.000008798 0.000066026 8 1 0.000388228 0.000142916 -0.000049100 9 1 -0.000340150 -0.000152156 0.000354378 10 6 0.000008400 -0.000243895 -0.000487756 11 6 -0.000105352 0.000130907 0.000042100 12 1 0.000282042 0.000105033 -0.000334663 13 1 0.000261863 -0.000098141 -0.000261102 14 1 -0.000049339 0.000011574 0.000067063 15 1 0.000041486 -0.000003742 -0.000144212 16 1 -0.000016477 0.000005944 0.000002183 17 16 0.002025665 0.003446486 0.000982452 18 8 -0.002555024 -0.003949040 -0.000385222 19 8 0.000192946 0.000219056 -0.000116626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949040 RMS 0.000951378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004359888 RMS 0.000509727 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18103 0.00104 0.01032 0.01269 0.01645 Eigenvalues --- 0.01779 0.01838 0.01894 0.02051 0.02148 Eigenvalues --- 0.02568 0.02587 0.04144 0.04472 0.04692 Eigenvalues --- 0.06476 0.08565 0.08667 0.08720 0.08770 Eigenvalues --- 0.09460 0.09871 0.10521 0.11060 0.11116 Eigenvalues --- 0.11960 0.12581 0.14147 0.15023 0.16091 Eigenvalues --- 0.17225 0.21200 0.24090 0.25220 0.25790 Eigenvalues --- 0.26908 0.26981 0.27035 0.27912 0.28074 Eigenvalues --- 0.28644 0.33100 0.37453 0.38867 0.41292 Eigenvalues --- 0.45532 0.47572 0.69704 0.78982 0.80604 Eigenvalues --- 0.87035 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.67939 -0.45314 -0.19643 0.18185 -0.17528 D36 D28 R2 D11 D1 1 -0.15628 0.15235 0.15088 -0.13567 0.13416 RFO step: Lambda0=3.653118282D-05 Lambda=-1.49642319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03081216 RMS(Int)= 0.00026097 Iteration 2 RMS(Cart)= 0.00046276 RMS(Int)= 0.00007153 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62753 -0.00029 0.00000 -0.00507 -0.00503 2.62250 R2 2.66453 0.00017 0.00000 0.00415 0.00423 2.66876 R3 2.05066 0.00001 0.00000 0.00025 0.00025 2.05091 R4 2.81374 -0.00025 0.00000 -0.00031 -0.00034 2.81340 R5 2.06240 0.00004 0.00000 -0.00001 -0.00001 2.06239 R6 3.66576 -0.00064 0.00000 0.00705 0.00705 3.67281 R7 2.81127 0.00023 0.00000 0.00055 0.00048 2.81175 R8 2.53163 0.00031 0.00000 -0.00025 -0.00025 2.53138 R9 2.79439 -0.00022 0.00000 -0.00135 -0.00138 2.79300 R10 2.53427 0.00018 0.00000 0.00037 0.00037 2.53464 R11 2.62564 0.00057 0.00000 -0.00633 -0.00630 2.61934 R12 2.06295 0.00012 0.00000 -0.00018 -0.00018 2.06277 R13 2.06402 -0.00003 0.00000 -0.00033 -0.00033 2.06369 R14 2.04252 0.00002 0.00000 0.00001 0.00001 2.04253 R15 2.04312 0.00001 0.00000 -0.00002 -0.00002 2.04310 R16 2.03959 0.00001 0.00000 -0.00012 -0.00012 2.03946 R17 2.03944 0.00004 0.00000 0.00019 0.00019 2.03963 R18 2.77443 0.00436 0.00000 0.01272 0.01272 2.78715 R19 2.70311 0.00018 0.00000 -0.00168 -0.00168 2.70143 A1 2.05728 0.00039 0.00000 0.00338 0.00334 2.06061 A2 2.11286 0.00004 0.00000 0.00210 0.00209 2.11495 A3 2.10335 -0.00045 0.00000 -0.00703 -0.00704 2.09631 A4 2.08762 0.00001 0.00000 -0.00379 -0.00391 2.08370 A5 2.11662 -0.00004 0.00000 0.00056 0.00059 2.11722 A6 1.70066 -0.00002 0.00000 -0.00360 -0.00358 1.69708 A7 2.04654 -0.00004 0.00000 0.00021 0.00022 2.04676 A8 1.58330 0.00013 0.00000 0.01134 0.01135 1.59465 A9 1.66320 0.00017 0.00000 0.00371 0.00370 1.66690 A10 2.01342 -0.00023 0.00000 -0.00080 -0.00106 2.01235 A11 2.10600 -0.00011 0.00000 0.00086 0.00099 2.10699 A12 2.16348 0.00035 0.00000 -0.00002 0.00011 2.16359 A13 2.00842 0.00023 0.00000 0.00150 0.00121 2.00963 A14 2.15433 -0.00017 0.00000 -0.00233 -0.00219 2.15214 A15 2.12043 -0.00007 0.00000 0.00086 0.00099 2.12142 A16 2.09509 -0.00004 0.00000 0.00747 0.00713 2.10222 A17 2.03189 0.00001 0.00000 0.00045 0.00031 2.03220 A18 2.08934 0.00010 0.00000 0.00463 0.00450 2.09384 A19 2.09308 -0.00051 0.00000 -0.00053 -0.00058 2.09249 A20 2.08401 0.00018 0.00000 -0.00395 -0.00394 2.08007 A21 2.09916 0.00029 0.00000 0.00335 0.00335 2.10251 A22 2.15428 0.00005 0.00000 -0.00008 -0.00008 2.15420 A23 2.15590 -0.00002 0.00000 -0.00021 -0.00021 2.15568 A24 1.97300 -0.00003 0.00000 0.00029 0.00029 1.97329 A25 2.15364 0.00003 0.00000 0.00048 0.00048 2.15413 A26 2.15887 -0.00002 0.00000 -0.00083 -0.00083 2.15804 A27 1.97059 0.00000 0.00000 0.00035 0.00035 1.97094 A28 2.24043 0.00053 0.00000 0.00356 0.00356 2.24399 A29 2.08562 -0.00036 0.00000 -0.00183 -0.00183 2.08379 D1 -0.51606 -0.00018 0.00000 0.00101 0.00102 -0.51505 D2 2.90371 0.00013 0.00000 0.01369 0.01369 2.91740 D3 1.14358 -0.00004 0.00000 0.01143 0.01143 1.15501 D4 2.77403 0.00000 0.00000 0.01343 0.01345 2.78748 D5 -0.08938 0.00032 0.00000 0.02611 0.02612 -0.06326 D6 -1.84951 0.00015 0.00000 0.02385 0.02386 -1.82565 D7 0.00367 -0.00007 0.00000 -0.00208 -0.00211 0.00155 D8 -3.01196 0.00028 0.00000 0.00786 0.00781 -3.00416 D9 2.99760 -0.00021 0.00000 -0.01363 -0.01360 2.98400 D10 -0.01803 0.00013 0.00000 -0.00368 -0.00369 -0.02172 D11 0.53318 0.00026 0.00000 0.02503 0.02501 0.55819 D12 -2.58333 0.00003 0.00000 0.02339 0.02338 -2.55995 D13 -2.87560 -0.00004 0.00000 0.01294 0.01293 -2.86267 D14 0.29108 -0.00028 0.00000 0.01130 0.01130 0.30238 D15 -1.19433 0.00021 0.00000 0.02302 0.02303 -1.17130 D16 1.97235 -0.00002 0.00000 0.02138 0.02140 1.99375 D17 -0.89490 0.00009 0.00000 0.00117 0.00123 -0.89367 D18 1.19948 0.00011 0.00000 -0.00119 -0.00127 1.19821 D19 -3.03361 0.00010 0.00000 0.00050 0.00053 -3.03309 D20 -0.06138 -0.00019 0.00000 -0.04751 -0.04748 -0.10885 D21 3.08489 -0.00022 0.00000 -0.05395 -0.05392 3.03096 D22 3.05420 0.00004 0.00000 -0.04579 -0.04578 3.00843 D23 -0.08272 0.00001 0.00000 -0.05224 -0.05222 -0.13495 D24 -0.03484 0.00020 0.00000 0.00425 0.00424 -0.03060 D25 3.10773 0.00012 0.00000 -0.00086 -0.00087 3.10687 D26 3.13408 -0.00004 0.00000 0.00247 0.00248 3.13657 D27 -0.00653 -0.00013 0.00000 -0.00264 -0.00263 -0.00916 D28 -0.42872 -0.00003 0.00000 0.04683 0.04685 -0.38186 D29 3.09844 -0.00026 0.00000 0.01130 0.01130 3.10974 D30 2.70830 0.00000 0.00000 0.05314 0.05317 2.76147 D31 -0.04772 -0.00023 0.00000 0.01760 0.01761 -0.03011 D32 3.13354 -0.00005 0.00000 -0.00462 -0.00462 3.12891 D33 0.00660 -0.00011 0.00000 -0.00500 -0.00500 0.00159 D34 -0.00310 -0.00009 0.00000 -0.01147 -0.01147 -0.01457 D35 -3.13004 -0.00014 0.00000 -0.01185 -0.01185 3.14130 D36 0.48015 0.00010 0.00000 -0.02166 -0.02172 0.45843 D37 -2.78851 -0.00026 0.00000 -0.03223 -0.03231 -2.82082 D38 -3.05967 0.00032 0.00000 0.01416 0.01419 -3.04548 D39 -0.04515 -0.00004 0.00000 0.00359 0.00361 -0.04154 D40 1.84674 0.00035 0.00000 0.00266 0.00266 1.84940 Item Value Threshold Converged? Maximum Force 0.004360 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.123562 0.001800 NO RMS Displacement 0.030822 0.001200 NO Predicted change in Energy=-5.821511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801691 0.816998 0.147026 2 6 0 -0.002862 0.685680 -0.976072 3 6 0 -0.928484 1.791828 -1.345051 4 6 0 -0.453288 3.159564 -1.002448 5 6 0 0.798565 3.211403 -0.218459 6 6 0 1.207248 2.115697 0.525632 7 1 0 -2.445530 0.535099 -2.167858 8 1 0 1.233651 -0.051739 0.633417 9 1 0 -0.177623 -0.287627 -1.437831 10 6 0 -2.110871 1.532150 -1.918559 11 6 0 -1.097778 4.276878 -1.370228 12 1 0 1.182959 4.205265 0.018204 13 1 0 1.942475 2.232134 1.324677 14 1 0 -0.760907 5.269434 -1.113118 15 1 0 -2.012939 4.278535 -1.942433 16 1 0 -2.830081 2.297122 -2.176372 17 16 0 2.016576 2.554628 -2.069426 18 8 0 1.304810 1.280947 -2.284929 19 8 0 3.372945 2.760792 -1.667761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387767 0.000000 3 C 2.483967 1.488787 0.000000 4 C 2.895493 2.514694 1.487915 0.000000 5 C 2.422140 2.756001 2.503418 1.477993 0.000000 6 C 1.412246 2.400923 2.857568 2.486376 1.386097 7 H 3.997824 2.722068 2.134902 3.495000 4.635398 8 H 1.085297 2.159445 3.462355 3.979232 3.400454 9 H 2.165877 1.091370 2.212811 3.485495 3.831843 10 C 3.641580 2.459369 1.339546 2.497062 3.764977 11 C 4.228571 3.775038 2.490938 1.341276 2.461286 12 H 3.412084 3.844768 3.484442 2.193747 1.091572 13 H 2.165839 3.386635 3.945088 3.466312 2.156100 14 H 4.884041 4.648033 3.489358 2.135047 2.732738 15 H 4.926481 4.228815 2.777880 2.137330 3.466326 16 H 4.558367 3.468521 2.135998 2.787660 4.223317 17 S 3.067240 2.960831 3.127293 2.757647 2.311057 18 O 2.526417 1.943568 2.476282 2.874869 2.872846 19 O 3.699072 4.022511 4.421009 3.904064 2.988471 6 7 8 9 10 6 C 0.000000 7 H 4.805826 0.000000 8 H 2.170275 4.661319 0.000000 9 H 3.398385 2.520559 2.517420 0.000000 10 C 4.162272 1.080859 4.495232 2.698173 0.000000 11 C 3.684852 4.056299 5.309151 4.656819 2.976669 12 H 2.150435 5.604901 4.301528 4.915008 4.663251 13 H 1.092057 5.859378 2.489246 4.298309 5.238146 14 H 4.062658 5.134623 5.945042 5.597015 4.054433 15 H 4.597697 3.775084 5.993882 4.947003 2.748234 16 H 4.861457 1.803518 5.470464 3.776493 1.081162 17 S 2.753543 4.898834 3.835555 3.645797 4.254884 18 O 2.933527 3.825577 3.209028 2.318536 3.444446 19 O 3.149185 6.249676 4.216910 4.685324 5.625362 11 12 13 14 15 11 C 0.000000 12 H 2.671073 0.000000 13 H 4.548256 2.485354 0.000000 14 H 1.079238 2.488163 4.740918 0.000000 15 H 1.079325 3.750098 5.523320 1.799230 0.000000 16 H 2.751395 4.955973 5.919363 3.774471 2.156025 17 S 3.626876 2.788856 3.410194 3.999889 4.384630 18 O 3.947748 3.724367 3.786902 4.642021 4.484450 19 O 4.730160 3.118496 3.358632 4.867201 5.602387 16 17 18 19 16 H 0.000000 17 S 4.854671 0.000000 18 O 4.259309 1.474895 0.000000 19 O 6.241090 1.429536 2.616872 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 0.110732 -1.629564 1.138925 2 6 0 -0.690427 -1.550770 0.008512 3 6 0 -1.570047 -0.364876 -0.182300 4 6 0 -1.044799 0.912160 0.371942 5 6 0 0.202615 0.790777 1.155323 6 6 0 0.563478 -0.423587 1.717784 7 1 0 -3.128703 -1.415903 -1.194101 8 1 0 0.505418 -2.580310 1.482691 9 1 0 -0.899410 -2.431629 -0.600997 10 6 0 -2.757545 -0.484439 -0.790526 11 6 0 -1.643082 2.097854 0.184304 12 1 0 0.623435 1.719133 1.545958 13 1 0 1.297053 -0.463331 2.525792 14 1 0 -1.269941 3.023566 0.594886 15 1 0 -2.553477 2.225474 -0.381236 16 1 0 -3.444862 0.339200 -0.925156 17 16 0 1.407258 0.386319 -0.775022 18 8 0 0.648365 -0.808636 -1.189124 19 8 0 2.767737 0.473306 -0.344785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5657444 0.9415974 0.8551266 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7178347629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.011660 0.000507 0.004843 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.647562940094E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297408 -0.000406560 0.000273080 2 6 -0.000512546 0.000202254 -0.000082197 3 6 0.000254145 0.000068523 -0.000134369 4 6 0.000488938 -0.000211576 0.000059424 5 6 -0.000237486 0.001190233 -0.000994012 6 6 0.000454679 -0.000732347 0.000946175 7 1 -0.000020900 0.000020381 -0.000065252 8 1 -0.000023096 -0.000111506 0.000089902 9 1 0.000029195 0.000031422 -0.000103699 10 6 -0.000107577 -0.000254906 -0.000175957 11 6 -0.000167079 0.000114957 0.000191638 12 1 -0.000022083 0.000092362 0.000120175 13 1 -0.000021232 0.000152791 0.000122108 14 1 0.000013144 0.000013143 -0.000030161 15 1 -0.000003479 0.000034363 0.000004095 16 1 -0.000035125 -0.000015812 0.000013311 17 16 -0.001713319 -0.002526082 -0.000338941 18 8 0.001423732 0.002393900 0.000106202 19 8 -0.000097320 -0.000055540 -0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526082 RMS 0.000629902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003152960 RMS 0.000410497 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 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18309 0.00093 0.01016 0.01299 0.01667 Eigenvalues --- 0.01784 0.01853 0.01892 0.02047 0.02150 Eigenvalues --- 0.02566 0.02595 0.04144 0.04472 0.04693 Eigenvalues --- 0.06471 0.08568 0.08652 0.08724 0.08730 Eigenvalues --- 0.09459 0.09859 0.10519 0.11060 0.11116 Eigenvalues --- 0.11975 0.12615 0.14171 0.15057 0.16081 Eigenvalues --- 0.17205 0.21457 0.24106 0.25223 0.25797 Eigenvalues --- 0.26908 0.26981 0.27038 0.27912 0.28075 Eigenvalues --- 0.28647 0.33272 0.37481 0.38875 0.41322 Eigenvalues --- 0.45580 0.47625 0.69701 0.78981 0.80595 Eigenvalues --- 0.87063 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.67960 -0.44850 -0.19754 0.18163 -0.17510 D28 D36 R2 D1 D11 1 0.16036 -0.15985 0.15063 0.13430 -0.13118 RFO step: Lambda0=4.125924203D-06 Lambda=-7.61666246D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03320605 RMS(Int)= 0.00023884 Iteration 2 RMS(Cart)= 0.00042657 RMS(Int)= 0.00005319 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 0.00077 0.00000 0.00099 0.00102 2.62352 R2 2.66876 0.00052 0.00000 -0.00140 -0.00135 2.66740 R3 2.05091 0.00012 0.00000 0.00031 0.00031 2.05122 R4 2.81340 -0.00015 0.00000 -0.00051 -0.00052 2.81288 R5 2.06239 0.00001 0.00000 0.00033 0.00033 2.06272 R6 3.67281 -0.00016 0.00000 0.00092 0.00092 3.67373 R7 2.81175 0.00034 0.00000 -0.00001 -0.00006 2.81169 R8 2.53138 0.00029 0.00000 0.00057 0.00057 2.53194 R9 2.79300 -0.00006 0.00000 -0.00010 -0.00012 2.79288 R10 2.53464 0.00017 0.00000 0.00018 0.00018 2.53482 R11 2.61934 0.00130 0.00000 0.00373 0.00376 2.62310 R12 2.06277 0.00010 0.00000 0.00034 0.00034 2.06311 R13 2.06369 0.00009 0.00000 -0.00037 -0.00037 2.06332 R14 2.04253 0.00000 0.00000 -0.00001 -0.00001 2.04252 R15 2.04310 0.00001 0.00000 0.00000 0.00000 2.04310 R16 2.03946 0.00001 0.00000 0.00008 0.00008 2.03954 R17 2.03963 0.00000 0.00000 -0.00001 -0.00001 2.03962 R18 2.78715 -0.00315 0.00000 -0.00548 -0.00548 2.78167 R19 2.70143 -0.00010 0.00000 0.00082 0.00082 2.70225 A1 2.06061 -0.00001 0.00000 0.00070 0.00066 2.06127 A2 2.11495 0.00001 0.00000 -0.00006 -0.00004 2.11491 A3 2.09631 0.00002 0.00000 -0.00027 -0.00024 2.09607 A4 2.08370 0.00009 0.00000 0.00529 0.00519 2.08889 A5 2.11722 -0.00007 0.00000 -0.00241 -0.00238 2.11484 A6 1.69708 0.00050 0.00000 0.00156 0.00160 1.69868 A7 2.04676 0.00001 0.00000 -0.00124 -0.00119 2.04557 A8 1.59465 -0.00048 0.00000 -0.01018 -0.01018 1.58447 A9 1.66690 -0.00010 0.00000 0.00263 0.00262 1.66952 A10 2.01235 0.00002 0.00000 -0.00012 -0.00037 2.01198 A11 2.10699 -0.00025 0.00000 -0.00102 -0.00092 2.10607 A12 2.16359 0.00023 0.00000 0.00134 0.00144 2.16503 A13 2.00963 0.00030 0.00000 0.00145 0.00120 2.01083 A14 2.15214 -0.00006 0.00000 0.00026 0.00037 2.15251 A15 2.12142 -0.00025 0.00000 -0.00170 -0.00159 2.11983 A16 2.10222 -0.00020 0.00000 -0.00412 -0.00429 2.09793 A17 2.03220 0.00011 0.00000 0.00046 0.00050 2.03270 A18 2.09384 0.00005 0.00000 -0.00103 -0.00100 2.09284 A19 2.09249 -0.00019 0.00000 -0.00235 -0.00239 2.09010 A20 2.08007 0.00024 0.00000 0.00331 0.00334 2.08341 A21 2.10251 -0.00005 0.00000 -0.00092 -0.00090 2.10161 A22 2.15420 0.00005 0.00000 0.00014 0.00014 2.15434 A23 2.15568 0.00000 0.00000 0.00025 0.00025 2.15593 A24 1.97329 -0.00005 0.00000 -0.00038 -0.00038 1.97291 A25 2.15413 -0.00001 0.00000 -0.00009 -0.00009 2.15403 A26 2.15804 0.00004 0.00000 0.00042 0.00042 2.15846 A27 1.97094 -0.00003 0.00000 -0.00032 -0.00032 1.97062 A28 2.24399 -0.00011 0.00000 -0.00111 -0.00111 2.24288 A29 2.08379 -0.00075 0.00000 -0.00149 -0.00149 2.08230 D1 -0.51505 0.00011 0.00000 0.00510 0.00514 -0.50990 D2 2.91740 0.00004 0.00000 -0.00130 -0.00126 2.91613 D3 1.15501 -0.00015 0.00000 -0.00486 -0.00484 1.15017 D4 2.78748 0.00002 0.00000 0.00249 0.00250 2.78998 D5 -0.06326 -0.00005 0.00000 -0.00391 -0.00390 -0.06717 D6 -1.82565 -0.00024 0.00000 -0.00747 -0.00747 -1.83313 D7 0.00155 -0.00015 0.00000 0.00215 0.00215 0.00370 D8 -3.00416 -0.00015 0.00000 0.00187 0.00184 -3.00232 D9 2.98400 -0.00006 0.00000 0.00475 0.00478 2.98877 D10 -0.02172 -0.00007 0.00000 0.00447 0.00446 -0.01725 D11 0.55819 -0.00001 0.00000 -0.02996 -0.02997 0.52822 D12 -2.55995 0.00001 0.00000 -0.03885 -0.03885 -2.59880 D13 -2.86267 0.00004 0.00000 -0.02408 -0.02407 -2.88674 D14 0.30238 0.00006 0.00000 -0.03296 -0.03295 0.26943 D15 -1.17130 -0.00032 0.00000 -0.02653 -0.02651 -1.19781 D16 1.99375 -0.00030 0.00000 -0.03541 -0.03539 1.95836 D17 -0.89367 -0.00017 0.00000 -0.00483 -0.00478 -0.89846 D18 1.19821 -0.00011 0.00000 -0.00094 -0.00099 1.19722 D19 -3.03309 -0.00017 0.00000 -0.00322 -0.00322 -3.03631 D20 -0.10885 0.00003 0.00000 0.04416 0.04417 -0.06468 D21 3.03096 0.00012 0.00000 0.05260 0.05260 3.08356 D22 3.00843 0.00000 0.00000 0.05334 0.05335 3.06178 D23 -0.13495 0.00009 0.00000 0.06177 0.06178 -0.07316 D24 -0.03060 -0.00006 0.00000 0.00614 0.00614 -0.02446 D25 3.10687 -0.00004 0.00000 0.00702 0.00703 3.11389 D26 3.13657 -0.00003 0.00000 -0.00352 -0.00352 3.13304 D27 -0.00916 -0.00001 0.00000 -0.00264 -0.00264 -0.01179 D28 -0.38186 -0.00004 0.00000 -0.03790 -0.03791 -0.41977 D29 3.10974 0.00008 0.00000 -0.02337 -0.02339 3.08635 D30 2.76147 -0.00012 0.00000 -0.04617 -0.04617 2.71531 D31 -0.03011 -0.00001 0.00000 -0.03164 -0.03165 -0.06176 D32 3.12891 -0.00002 0.00000 -0.00053 -0.00052 3.12839 D33 0.00159 -0.00004 0.00000 -0.00147 -0.00146 0.00014 D34 -0.01457 0.00008 0.00000 0.00843 0.00842 -0.00615 D35 3.14130 0.00005 0.00000 0.00750 0.00749 -3.13440 D36 0.45843 0.00001 0.00000 0.01361 0.01355 0.47198 D37 -2.82082 0.00004 0.00000 0.01423 0.01420 -2.80662 D38 -3.04548 -0.00009 0.00000 -0.00116 -0.00120 -3.04668 D39 -0.04154 -0.00007 0.00000 -0.00054 -0.00055 -0.04209 D40 1.84940 -0.00006 0.00000 0.00473 0.00473 1.85413 Item Value Threshold Converged? Maximum Force 0.003153 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.118857 0.001800 NO RMS Displacement 0.033226 0.001200 NO Predicted change in Energy=-3.693423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798303 0.825813 0.162665 2 6 0 -0.010592 0.686155 -0.956967 3 6 0 -0.924699 1.793664 -1.348747 4 6 0 -0.453312 3.160663 -0.998174 5 6 0 0.812108 3.214198 -0.236519 6 6 0 1.216737 2.124912 0.522762 7 1 0 -2.419356 0.538223 -2.214281 8 1 0 1.221757 -0.040258 0.661496 9 1 0 -0.192861 -0.292962 -1.403714 10 6 0 -2.090052 1.535088 -1.957251 11 6 0 -1.117084 4.277409 -1.332186 12 1 0 1.204756 4.208444 -0.014652 13 1 0 1.956032 2.248574 1.316684 14 1 0 -0.782575 5.269067 -1.068442 15 1 0 -2.046168 4.279644 -1.881482 16 1 0 -2.799255 2.300858 -2.239269 17 16 0 2.006419 2.533271 -2.082762 18 8 0 1.294383 1.259945 -2.278765 19 8 0 3.366015 2.742080 -1.691984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388305 0.000000 3 C 2.487939 1.488510 0.000000 4 C 2.892337 2.514138 1.487882 0.000000 5 C 2.421553 2.754429 2.504289 1.477928 0.000000 6 C 1.411530 2.401241 2.863219 2.484974 1.388084 7 H 4.010724 2.721188 2.135247 3.495917 4.638398 8 H 1.085461 2.160043 3.465780 3.975709 3.400842 9 H 2.165088 1.091547 2.211926 3.487094 3.830467 10 C 3.652357 2.458742 1.339846 2.498248 3.768668 11 C 4.220995 3.776535 2.491239 1.341372 2.460220 12 H 3.411574 3.843377 3.485047 2.194163 1.091753 13 H 2.167106 3.387957 3.950960 3.463440 2.157182 14 H 4.874147 4.648814 3.489584 2.135116 2.730861 15 H 4.919197 4.232193 2.778776 2.137649 3.465663 16 H 4.570281 3.468171 2.136407 2.789809 4.229319 17 S 3.068696 2.957632 3.110828 2.760476 2.301880 18 O 2.528863 1.944054 2.464572 2.882201 2.867483 19 O 3.702019 4.021014 4.407667 3.904336 2.977199 6 7 8 9 10 6 C 0.000000 7 H 4.819768 0.000000 8 H 2.169616 4.675729 0.000000 9 H 3.397704 2.511009 2.515969 0.000000 10 C 4.175310 1.080855 4.506400 2.692119 0.000000 11 C 3.677064 4.056540 5.299736 4.663432 2.976188 12 H 2.151758 5.607413 4.302201 4.913805 4.666507 13 H 1.091861 5.876822 2.491422 4.298571 5.253429 14 H 4.051530 5.135454 5.932873 5.603244 4.054883 15 H 4.590187 3.774686 5.983948 4.956989 2.745952 16 H 4.877292 1.803284 5.483048 3.770855 1.081160 17 S 2.753018 4.856439 3.843137 3.644932 4.218198 18 O 2.933045 3.783768 3.215734 2.321450 3.410789 19 O 3.147283 6.212914 4.228252 4.686169 5.594271 11 12 13 14 15 11 C 0.000000 12 H 2.670505 0.000000 13 H 4.536158 2.485550 0.000000 14 H 1.079279 2.486943 4.723577 0.000000 15 H 1.079319 3.749485 5.511000 1.799072 0.000000 16 H 2.749410 4.961846 5.938038 3.774666 2.147265 17 S 3.655359 2.779558 3.411719 4.036324 4.417442 18 O 3.976968 3.718587 3.787139 4.674580 4.520586 19 O 4.752353 3.103982 3.359119 4.897476 5.629542 16 17 18 19 16 H 0.000000 17 S 4.813836 0.000000 18 O 4.224090 1.471996 0.000000 19 O 6.205220 1.429969 2.613942 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 0.124400 -1.592533 1.193579 2 6 0 -0.678972 -1.554993 0.061954 3 6 0 -1.559303 -0.379026 -0.178422 4 6 0 -1.053587 0.913396 0.357947 5 6 0 0.206653 0.826654 1.125113 6 6 0 0.575253 -0.367157 1.729865 7 1 0 -3.080681 -1.461772 -1.213965 8 1 0 0.520010 -2.530242 1.570966 9 1 0 -0.884317 -2.458323 -0.515369 10 6 0 -2.726349 -0.519072 -0.821520 11 6 0 -1.683896 2.083563 0.177120 12 1 0 0.624516 1.769783 1.482636 13 1 0 1.311236 -0.374053 2.536364 14 1 0 -1.324557 3.020042 0.575524 15 1 0 -2.608122 2.187027 -0.370630 16 1 0 -3.412077 0.297726 -0.999074 17 16 0 1.396737 0.371140 -0.791878 18 8 0 0.651785 -0.842878 -1.163332 19 8 0 2.758341 0.486200 -0.370444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590636 0.9421462 0.8594271 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7944202562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012081 -0.000338 -0.004498 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644349445747E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103662 -0.000281519 0.000406704 2 6 -0.000027788 0.000025875 -0.000365583 3 6 0.000088356 -0.000023150 0.000009868 4 6 -0.000080923 0.000048644 0.000065483 5 6 0.000015089 0.000404732 -0.000185413 6 6 0.000100344 0.000134982 0.000043380 7 1 -0.000004272 0.000006386 -0.000014728 8 1 -0.000052269 -0.000114385 -0.000016692 9 1 0.000026269 0.000010531 -0.000072055 10 6 -0.000071480 -0.000054349 0.000036633 11 6 0.000019299 0.000017042 -0.000030213 12 1 -0.000034367 0.000030973 0.000096583 13 1 0.000023459 0.000011804 0.000057314 14 1 0.000007867 -0.000000596 0.000000732 15 1 0.000002913 0.000004280 -0.000002230 16 1 -0.000002721 0.000005262 0.000004538 17 16 -0.000090261 -0.000241371 0.000141548 18 8 0.000005418 -0.000021110 -0.000127309 19 8 -0.000028592 0.000035968 -0.000048560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406704 RMS 0.000118267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450115 RMS 0.000102982 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 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18420 0.00175 0.01050 0.01254 0.01626 Eigenvalues --- 0.01763 0.01824 0.01891 0.02015 0.02150 Eigenvalues --- 0.02566 0.02603 0.04127 0.04472 0.04688 Eigenvalues --- 0.06476 0.08560 0.08662 0.08700 0.08769 Eigenvalues --- 0.09465 0.09856 0.10506 0.11061 0.11113 Eigenvalues --- 0.12109 0.12714 0.14207 0.15078 0.16112 Eigenvalues --- 0.17212 0.21913 0.24154 0.25242 0.25821 Eigenvalues --- 0.26908 0.26981 0.27054 0.27912 0.28074 Eigenvalues --- 0.28648 0.33887 0.37488 0.38951 0.41481 Eigenvalues --- 0.45615 0.47735 0.69795 0.78985 0.80600 Eigenvalues --- 0.87288 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.69079 -0.43995 -0.19407 0.18105 -0.17338 D28 D36 R2 D1 D11 1 0.15626 -0.15439 0.15074 0.13594 -0.13172 RFO step: Lambda0=8.350991260D-09 Lambda=-5.89349143D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748874 RMS(Int)= 0.00001334 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00039 0.00000 0.00079 0.00079 2.62431 R2 2.66740 0.00045 0.00000 0.00055 0.00055 2.66795 R3 2.05122 0.00006 0.00000 0.00000 0.00000 2.05123 R4 2.81288 0.00006 0.00000 0.00010 0.00010 2.81297 R5 2.06272 0.00002 0.00000 -0.00005 -0.00005 2.06267 R6 3.67373 -0.00012 0.00000 -0.00174 -0.00174 3.67199 R7 2.81169 0.00018 0.00000 0.00017 0.00017 2.81186 R8 2.53194 0.00006 0.00000 0.00007 0.00007 2.53201 R9 2.79288 0.00005 0.00000 -0.00030 -0.00030 2.79257 R10 2.53482 0.00001 0.00000 0.00008 0.00008 2.53490 R11 2.62310 0.00033 0.00000 0.00058 0.00058 2.62368 R12 2.06311 0.00004 0.00000 -0.00010 -0.00010 2.06302 R13 2.06332 0.00006 0.00000 0.00019 0.00019 2.06351 R14 2.04252 0.00000 0.00000 -0.00004 -0.00004 2.04248 R15 2.04310 0.00000 0.00000 0.00005 0.00005 2.04314 R16 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R17 2.03962 0.00000 0.00000 -0.00004 -0.00004 2.03958 R18 2.78167 -0.00022 0.00000 -0.00125 -0.00125 2.78042 R19 2.70225 -0.00004 0.00000 -0.00037 -0.00037 2.70187 A1 2.06127 -0.00010 0.00000 -0.00056 -0.00056 2.06071 A2 2.11491 -0.00006 0.00000 -0.00063 -0.00063 2.11428 A3 2.09607 0.00016 0.00000 0.00118 0.00118 2.09725 A4 2.08889 -0.00012 0.00000 -0.00153 -0.00154 2.08735 A5 2.11484 0.00008 0.00000 0.00075 0.00075 2.11559 A6 1.69868 0.00013 0.00000 0.00124 0.00124 1.69992 A7 2.04557 0.00003 0.00000 0.00023 0.00023 2.04580 A8 1.58447 0.00006 0.00000 0.00244 0.00245 1.58691 A9 1.66952 -0.00014 0.00000 -0.00169 -0.00169 1.66783 A10 2.01198 0.00016 0.00000 0.00049 0.00048 2.01246 A11 2.10607 -0.00010 0.00000 -0.00043 -0.00042 2.10565 A12 2.16503 -0.00006 0.00000 -0.00010 -0.00010 2.16493 A13 2.01083 0.00006 0.00000 -0.00002 -0.00003 2.01080 A14 2.15251 0.00000 0.00000 -0.00018 -0.00018 2.15233 A15 2.11983 -0.00006 0.00000 0.00021 0.00022 2.12005 A16 2.09793 -0.00012 0.00000 0.00033 0.00032 2.09826 A17 2.03270 0.00008 0.00000 0.00058 0.00058 2.03328 A18 2.09284 0.00003 0.00000 -0.00025 -0.00025 2.09259 A19 2.09010 0.00009 0.00000 0.00094 0.00094 2.09104 A20 2.08341 -0.00004 0.00000 -0.00032 -0.00032 2.08308 A21 2.10161 -0.00005 0.00000 -0.00052 -0.00052 2.10109 A22 2.15434 0.00002 0.00000 0.00024 0.00024 2.15458 A23 2.15593 -0.00001 0.00000 -0.00017 -0.00017 2.15576 A24 1.97291 -0.00001 0.00000 -0.00006 -0.00006 1.97285 A25 2.15403 -0.00001 0.00000 -0.00010 -0.00010 2.15393 A26 2.15846 0.00001 0.00000 0.00006 0.00006 2.15852 A27 1.97062 0.00000 0.00000 0.00004 0.00004 1.97066 A28 2.24288 0.00011 0.00000 0.00121 0.00121 2.24409 A29 2.08230 -0.00027 0.00000 -0.00105 -0.00105 2.08125 D1 -0.50990 -0.00002 0.00000 -0.00178 -0.00177 -0.51168 D2 2.91613 0.00004 0.00000 0.00048 0.00048 2.91662 D3 1.15017 0.00010 0.00000 0.00152 0.00152 1.15169 D4 2.78998 -0.00006 0.00000 -0.00184 -0.00184 2.78814 D5 -0.06717 0.00000 0.00000 0.00041 0.00041 -0.06675 D6 -1.83313 0.00006 0.00000 0.00145 0.00145 -1.83168 D7 0.00370 0.00004 0.00000 -0.00038 -0.00038 0.00332 D8 -3.00232 -0.00002 0.00000 -0.00120 -0.00120 -3.00352 D9 2.98877 0.00006 0.00000 -0.00048 -0.00048 2.98829 D10 -0.01725 0.00000 0.00000 -0.00130 -0.00130 -0.01856 D11 0.52822 0.00005 0.00000 0.00745 0.00745 0.53566 D12 -2.59880 0.00008 0.00000 0.01026 0.01026 -2.58855 D13 -2.88674 0.00000 0.00000 0.00538 0.00538 -2.88136 D14 0.26943 0.00003 0.00000 0.00819 0.00819 0.27762 D15 -1.19781 -0.00012 0.00000 0.00476 0.00476 -1.19305 D16 1.95836 -0.00009 0.00000 0.00757 0.00757 1.96593 D17 -0.89846 0.00008 0.00000 0.00121 0.00121 -0.89725 D18 1.19722 -0.00002 0.00000 0.00015 0.00015 1.19737 D19 -3.03631 0.00001 0.00000 0.00056 0.00056 -3.03575 D20 -0.06468 -0.00001 0.00000 -0.00992 -0.00993 -0.07461 D21 3.08356 -0.00001 0.00000 -0.01165 -0.01165 3.07191 D22 3.06178 -0.00004 0.00000 -0.01285 -0.01285 3.04893 D23 -0.07316 -0.00004 0.00000 -0.01457 -0.01457 -0.08773 D24 -0.02446 -0.00002 0.00000 -0.00273 -0.00273 -0.02718 D25 3.11389 -0.00002 0.00000 -0.00266 -0.00266 3.11123 D26 3.13304 0.00000 0.00000 0.00034 0.00033 3.13338 D27 -0.01179 0.00001 0.00000 0.00040 0.00040 -0.01139 D28 -0.41977 0.00000 0.00000 0.00806 0.00806 -0.41171 D29 3.08635 0.00006 0.00000 0.00619 0.00619 3.09254 D30 2.71531 0.00000 0.00000 0.00974 0.00974 2.72505 D31 -0.06176 0.00005 0.00000 0.00788 0.00788 -0.05388 D32 3.12839 0.00000 0.00000 0.00012 0.00012 3.12850 D33 0.00014 0.00000 0.00000 0.00004 0.00004 0.00017 D34 -0.00615 0.00000 0.00000 -0.00171 -0.00171 -0.00786 D35 -3.13440 0.00000 0.00000 -0.00179 -0.00179 -3.13619 D36 0.47198 -0.00003 0.00000 -0.00258 -0.00258 0.46939 D37 -2.80662 0.00003 0.00000 -0.00173 -0.00174 -2.80835 D38 -3.04668 -0.00008 0.00000 -0.00047 -0.00048 -3.04716 D39 -0.04209 -0.00001 0.00000 0.00037 0.00037 -0.04172 D40 1.85413 0.00008 0.00000 -0.00036 -0.00036 1.85376 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.028719 0.001800 NO RMS Displacement 0.007489 0.001200 NO Predicted change in Energy=-2.943186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799364 0.823776 0.159591 2 6 0 -0.007935 0.686217 -0.961970 3 6 0 -0.924561 1.793622 -1.348318 4 6 0 -0.452725 3.160925 -0.999169 5 6 0 0.809400 3.214569 -0.232384 6 6 0 1.214497 2.123049 0.523999 7 1 0 -2.424180 0.537330 -2.204352 8 1 0 1.223420 -0.043533 0.655755 9 1 0 -0.188534 -0.291454 -1.412476 10 6 0 -2.094127 1.534205 -1.948403 11 6 0 -1.112715 4.277727 -1.340565 12 1 0 1.199855 4.208577 -0.005877 13 1 0 1.951686 2.245827 1.320152 14 1 0 -0.777966 5.269631 -1.078039 15 1 0 -2.038584 4.279812 -1.895225 16 1 0 -2.806366 2.299503 -2.224071 17 16 0 2.007412 2.535874 -2.080629 18 8 0 1.296461 1.263462 -2.281482 19 8 0 3.366151 2.745669 -1.688125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388724 0.000000 3 C 2.487229 1.488560 0.000000 4 C 2.893564 2.514637 1.487970 0.000000 5 C 2.422733 2.755521 2.504201 1.477767 0.000000 6 C 1.411820 2.401443 2.861759 2.485328 1.388393 7 H 4.007683 2.721015 2.135397 3.496049 4.638136 8 H 1.085462 2.160048 3.464862 3.977032 3.402269 9 H 2.165889 1.091518 2.212101 3.487053 3.831538 10 C 3.649745 2.458522 1.339882 2.498293 3.768131 11 C 4.223303 3.776614 2.491233 1.341411 2.460263 12 H 3.412425 3.844462 3.485298 2.194361 1.091702 13 H 2.167250 3.388300 3.949433 3.463790 2.157231 14 H 4.877020 4.649097 3.489582 2.135098 2.730961 15 H 4.921423 4.231834 2.778722 2.137703 3.465660 16 H 4.567374 3.467968 2.136363 2.789635 4.228230 17 S 3.067450 2.955377 3.111862 2.759079 2.304749 18 O 2.529678 1.943135 2.466740 2.881726 2.871036 19 O 3.700827 4.019091 4.408182 3.902680 2.979265 6 7 8 9 10 6 C 0.000000 7 H 4.816470 0.000000 8 H 2.170603 4.671467 0.000000 9 H 3.398272 2.512383 2.516477 0.000000 10 C 4.172110 1.080835 4.503001 2.692867 0.000000 11 C 3.679015 4.056679 5.302462 4.662263 2.976500 12 H 2.151839 5.607582 4.303342 4.914918 4.666475 13 H 1.091962 5.872759 2.492581 4.299487 5.249615 14 H 4.054309 5.135492 5.936439 5.602226 4.055024 15 H 4.592038 3.774972 5.986608 4.955018 2.746683 16 H 4.873435 1.803249 5.479269 3.771576 1.081183 17 S 2.753766 4.862972 3.841326 3.641757 4.224151 18 O 2.935359 3.791621 3.215733 2.319083 3.417650 19 O 3.148136 6.218616 4.226667 4.683575 5.599109 11 12 13 14 15 11 C 0.000000 12 H 2.670983 0.000000 13 H 4.538566 2.485154 0.000000 14 H 1.079282 2.487397 4.727126 0.000000 15 H 1.079299 3.749960 5.513438 1.799081 0.000000 16 H 2.749984 4.961326 5.933250 3.774845 2.149245 17 S 3.649238 2.784722 3.413583 4.029509 4.409737 18 O 3.971806 3.723091 3.790268 4.669145 4.513323 19 O 4.746392 3.108519 3.361589 4.890429 5.622067 16 17 18 19 16 H 0.000000 17 S 4.821712 0.000000 18 O 4.232005 1.471335 0.000000 19 O 6.211784 1.429771 2.613929 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 0.122734 -1.598987 1.184597 2 6 0 -0.679238 -1.554088 0.051734 3 6 0 -1.560215 -0.376643 -0.179172 4 6 0 -1.051685 0.913647 0.359902 5 6 0 0.205303 0.821755 1.131479 6 6 0 0.572489 -0.376470 1.729030 7 1 0 -3.088792 -1.455445 -1.208523 8 1 0 0.517456 -2.539463 1.555982 9 1 0 -0.884541 -2.453269 -0.531991 10 6 0 -2.731990 -0.514497 -0.814170 11 6 0 -1.676228 2.086439 0.175806 12 1 0 0.622629 1.762182 1.496511 13 1 0 1.306551 -0.388372 2.537357 14 1 0 -1.314932 3.021407 0.575991 15 1 0 -2.597189 2.193762 -0.376643 16 1 0 -3.419488 0.302770 -0.982634 17 16 0 1.397824 0.372883 -0.789008 18 8 0 0.651860 -0.837102 -1.168874 19 8 0 2.758904 0.485021 -0.365769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595856 0.9423717 0.8589698 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7786870732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001880 0.000086 0.000675 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644092437904E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061187 -0.000108645 -0.000045692 2 6 0.000094622 0.000104593 0.000042373 3 6 -0.000026615 -0.000035406 -0.000014245 4 6 -0.000039042 0.000015220 0.000006471 5 6 0.000096377 -0.000226159 0.000065969 6 6 -0.000035925 0.000278564 -0.000105633 7 1 0.000003304 0.000002379 0.000000982 8 1 -0.000020953 -0.000002971 0.000012888 9 1 0.000029287 0.000010463 -0.000022803 10 6 0.000008369 0.000008436 0.000003896 11 6 0.000008839 0.000001424 0.000007196 12 1 -0.000008830 -0.000014244 -0.000000110 13 1 -0.000001785 -0.000006775 0.000002248 14 1 0.000005277 -0.000001785 -0.000003883 15 1 -0.000002044 0.000000742 0.000004948 16 1 0.000002117 -0.000000833 -0.000000472 17 16 0.000129042 0.000210224 0.000113402 18 8 -0.000185647 -0.000263527 -0.000039452 19 8 0.000004792 0.000028299 -0.000028082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278564 RMS 0.000081835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282591 RMS 0.000045826 Search for a saddle point. Step number 12 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 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18567 0.00170 0.01045 0.01257 0.01615 Eigenvalues --- 0.01749 0.01821 0.01904 0.02004 0.02160 Eigenvalues --- 0.02558 0.02606 0.04116 0.04471 0.04685 Eigenvalues --- 0.06475 0.08528 0.08616 0.08697 0.08762 Eigenvalues --- 0.09457 0.09857 0.10490 0.11059 0.11114 Eigenvalues --- 0.12147 0.12669 0.14204 0.15097 0.16115 Eigenvalues --- 0.17213 0.22089 0.24177 0.25247 0.25829 Eigenvalues --- 0.26909 0.26981 0.27064 0.27912 0.28075 Eigenvalues --- 0.28646 0.34193 0.37500 0.39006 0.41563 Eigenvalues --- 0.45629 0.47796 0.69800 0.78985 0.80601 Eigenvalues --- 0.87298 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.69596 -0.43499 -0.19408 0.18136 -0.17363 D36 R2 D28 D1 D11 1 -0.15098 0.15031 0.15029 0.13812 -0.13665 RFO step: Lambda0=1.274184350D-07 Lambda=-7.64145453D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054202 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62431 -0.00008 0.00000 -0.00050 -0.00050 2.62381 R2 2.66795 0.00006 0.00000 0.00041 0.00041 2.66836 R3 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05117 R4 2.81297 -0.00002 0.00000 -0.00002 -0.00002 2.81295 R5 2.06267 0.00000 0.00000 0.00003 0.00003 2.06270 R6 3.67199 -0.00007 0.00000 0.00070 0.00070 3.67270 R7 2.81186 -0.00002 0.00000 0.00000 0.00000 2.81186 R8 2.53201 -0.00002 0.00000 -0.00004 -0.00004 2.53197 R9 2.79257 0.00001 0.00000 0.00018 0.00018 2.79275 R10 2.53490 -0.00001 0.00000 -0.00003 -0.00003 2.53487 R11 2.62368 -0.00023 0.00000 -0.00105 -0.00105 2.62263 R12 2.06302 -0.00002 0.00000 0.00002 0.00002 2.06304 R13 2.06351 0.00000 0.00000 0.00010 0.00010 2.06361 R14 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R15 2.04314 0.00000 0.00000 -0.00002 -0.00002 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78042 0.00028 0.00000 0.00045 0.00045 2.78087 R19 2.70187 0.00000 0.00000 -0.00015 -0.00015 2.70173 A1 2.06071 -0.00004 0.00000 -0.00030 -0.00030 2.06041 A2 2.11428 0.00002 0.00000 0.00031 0.00031 2.11459 A3 2.09725 0.00002 0.00000 -0.00001 -0.00001 2.09724 A4 2.08735 0.00003 0.00000 0.00022 0.00022 2.08758 A5 2.11559 -0.00001 0.00000 0.00012 0.00012 2.11570 A6 1.69992 0.00001 0.00000 0.00033 0.00033 1.70025 A7 2.04580 -0.00002 0.00000 -0.00015 -0.00015 2.04565 A8 1.58691 -0.00002 0.00000 -0.00001 -0.00001 1.58690 A9 1.66783 0.00000 0.00000 -0.00101 -0.00101 1.66682 A10 2.01246 -0.00004 0.00000 -0.00010 -0.00010 2.01237 A11 2.10565 0.00003 0.00000 0.00014 0.00014 2.10579 A12 2.16493 0.00001 0.00000 -0.00004 -0.00004 2.16489 A13 2.01080 -0.00002 0.00000 -0.00012 -0.00012 2.01067 A14 2.15233 0.00003 0.00000 0.00024 0.00024 2.15257 A15 2.12005 -0.00001 0.00000 -0.00012 -0.00012 2.11993 A16 2.09826 0.00004 0.00000 0.00024 0.00024 2.09850 A17 2.03328 -0.00002 0.00000 -0.00025 -0.00025 2.03304 A18 2.09259 -0.00003 0.00000 0.00018 0.00018 2.09277 A19 2.09104 0.00000 0.00000 0.00023 0.00023 2.09127 A20 2.08308 -0.00001 0.00000 -0.00054 -0.00054 2.08254 A21 2.10109 0.00001 0.00000 0.00035 0.00035 2.10144 A22 2.15458 0.00000 0.00000 -0.00005 -0.00005 2.15452 A23 2.15576 0.00000 0.00000 0.00002 0.00002 2.15578 A24 1.97285 0.00000 0.00000 0.00004 0.00004 1.97288 A25 2.15393 0.00000 0.00000 -0.00002 -0.00002 2.15392 A26 2.15852 0.00000 0.00000 0.00000 0.00000 2.15852 A27 1.97066 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.24409 0.00008 0.00000 0.00051 0.00051 2.24460 A29 2.08125 -0.00009 0.00000 -0.00026 -0.00026 2.08099 D1 -0.51168 -0.00002 0.00000 -0.00051 -0.00051 -0.51219 D2 2.91662 -0.00003 0.00000 -0.00126 -0.00126 2.91536 D3 1.15169 -0.00004 0.00000 -0.00029 -0.00029 1.15140 D4 2.78814 -0.00001 0.00000 -0.00050 -0.00050 2.78764 D5 -0.06675 -0.00002 0.00000 -0.00125 -0.00125 -0.06800 D6 -1.83168 -0.00003 0.00000 -0.00028 -0.00028 -1.83196 D7 0.00332 0.00000 0.00000 0.00095 0.00095 0.00427 D8 -3.00352 0.00001 0.00000 0.00058 0.00058 -3.00294 D9 2.98829 -0.00001 0.00000 0.00097 0.00097 2.98926 D10 -0.01856 0.00000 0.00000 0.00061 0.00061 -0.01795 D11 0.53566 0.00001 0.00000 -0.00008 -0.00008 0.53558 D12 -2.58855 0.00000 0.00000 -0.00008 -0.00008 -2.58862 D13 -2.88136 0.00002 0.00000 0.00068 0.00068 -2.88068 D14 0.27762 0.00001 0.00000 0.00068 0.00068 0.27830 D15 -1.19305 0.00001 0.00000 -0.00047 -0.00047 -1.19352 D16 1.96593 0.00000 0.00000 -0.00047 -0.00047 1.96545 D17 -0.89725 -0.00001 0.00000 -0.00036 -0.00036 -0.89761 D18 1.19737 0.00002 0.00000 -0.00011 -0.00011 1.19727 D19 -3.03575 0.00000 0.00000 -0.00033 -0.00033 -3.03607 D20 -0.07461 0.00000 0.00000 0.00021 0.00021 -0.07440 D21 3.07191 -0.00001 0.00000 0.00023 0.00023 3.07214 D22 3.04893 0.00001 0.00000 0.00021 0.00021 3.04914 D23 -0.08773 0.00000 0.00000 0.00023 0.00023 -0.08750 D24 -0.02718 0.00000 0.00000 -0.00004 -0.00004 -0.02722 D25 3.11123 0.00001 0.00000 -0.00005 -0.00005 3.11119 D26 3.13338 0.00000 0.00000 -0.00004 -0.00004 3.13334 D27 -0.01139 0.00000 0.00000 -0.00005 -0.00005 -0.01144 D28 -0.41171 -0.00003 0.00000 0.00027 0.00027 -0.41144 D29 3.09254 -0.00001 0.00000 -0.00029 -0.00029 3.09225 D30 2.72505 -0.00002 0.00000 0.00025 0.00025 2.72530 D31 -0.05388 0.00000 0.00000 -0.00031 -0.00031 -0.05419 D32 3.12850 0.00001 0.00000 0.00026 0.00026 3.12877 D33 0.00017 0.00001 0.00000 0.00027 0.00027 0.00045 D34 -0.00786 0.00000 0.00000 0.00028 0.00028 -0.00757 D35 -3.13619 0.00000 0.00000 0.00029 0.00029 -3.13589 D36 0.46939 0.00002 0.00000 -0.00085 -0.00085 0.46854 D37 -2.80835 0.00001 0.00000 -0.00056 -0.00056 -2.80891 D38 -3.04716 0.00000 0.00000 -0.00036 -0.00036 -3.04752 D39 -0.04172 -0.00001 0.00000 -0.00007 -0.00007 -0.04179 D40 1.85376 0.00006 0.00000 0.00108 0.00108 1.85484 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002607 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-3.183617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798919 0.823686 0.160000 2 6 0 -0.008040 0.686223 -0.961492 3 6 0 -0.924617 1.793515 -1.348243 4 6 0 -0.452873 3.160834 -0.999021 5 6 0 0.809244 3.214336 -0.232033 6 6 0 1.214449 2.123220 0.523854 7 1 0 -2.423949 0.537255 -2.204703 8 1 0 1.222587 -0.043462 0.656717 9 1 0 -0.188148 -0.291304 -1.412547 10 6 0 -2.093991 1.534139 -1.948679 11 6 0 -1.112634 4.277780 -1.340316 12 1 0 1.199685 4.208417 -0.005772 13 1 0 1.951991 2.245584 1.319817 14 1 0 -0.777606 5.269597 -1.077810 15 1 0 -2.038578 4.280092 -1.894856 16 1 0 -2.806127 2.299440 -2.224567 17 16 0 2.007421 2.535800 -2.080902 18 8 0 1.296584 1.263014 -2.281528 19 8 0 3.366237 2.746621 -1.689505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388461 0.000000 3 C 2.487155 1.488551 0.000000 4 C 2.893540 2.514554 1.487972 0.000000 5 C 2.422603 2.755252 2.504183 1.477861 0.000000 6 C 1.412036 2.401186 2.861653 2.485106 1.387836 7 H 4.007585 2.721099 2.135347 3.495995 4.638074 8 H 1.085435 2.159974 3.464800 3.976952 3.402055 9 H 2.165735 1.091536 2.212011 3.486882 3.831177 10 C 3.649684 2.458595 1.339863 2.498251 3.768117 11 C 4.223240 3.776628 2.491383 1.341394 2.460248 12 H 3.412404 3.844197 3.485203 2.194292 1.091712 13 H 2.167152 3.387875 3.949403 3.463822 2.156986 14 H 4.876857 4.648987 3.489684 2.135074 2.730848 15 H 4.921439 4.232038 2.778985 2.137690 3.465676 16 H 4.567315 3.468014 2.136348 2.789583 4.228255 17 S 3.068135 2.955688 3.112013 2.759380 2.305289 18 O 2.530165 1.943508 2.467020 2.882212 2.871513 19 O 3.702630 4.020073 4.408662 3.903068 2.980133 6 7 8 9 10 6 C 0.000000 7 H 4.816456 0.000000 8 H 2.170768 4.671422 0.000000 9 H 3.398067 2.512534 2.516636 0.000000 10 C 4.172075 1.080832 4.502955 2.692938 0.000000 11 C 3.678665 4.056876 5.302315 4.662234 2.976699 12 H 2.151457 5.607446 4.303243 4.914529 4.666364 13 H 1.092016 5.872774 2.492281 4.299048 5.249684 14 H 4.053800 5.135698 5.936157 5.602065 4.055235 15 H 4.591779 3.775360 5.986555 4.955237 2.747039 16 H 4.873387 1.803261 5.479190 3.771623 1.081174 17 S 2.753866 4.862772 3.842280 3.641393 4.224025 18 O 2.935450 3.791437 3.216463 2.318504 3.417644 19 O 3.149250 6.218761 4.229014 4.683946 5.599230 11 12 13 14 15 11 C 0.000000 12 H 2.670700 0.000000 13 H 4.538508 2.485129 0.000000 14 H 1.079284 2.486975 4.726941 0.000000 15 H 1.079302 3.749683 5.513437 1.799093 0.000000 16 H 2.750209 4.961227 5.933401 3.775154 2.149610 17 S 3.649343 2.785005 3.413531 4.029419 4.409906 18 O 3.972283 3.723420 3.790078 4.669466 4.513932 19 O 4.746227 3.108979 3.362611 4.889889 5.621897 16 17 18 19 16 H 0.000000 17 S 4.821489 0.000000 18 O 4.231981 1.471572 0.000000 19 O 6.211630 1.429692 2.614392 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 0.121511 -1.599451 1.184734 2 6 0 -0.679769 -1.553989 0.051727 3 6 0 -1.560302 -0.376304 -0.179582 4 6 0 -1.051669 0.913728 0.360020 5 6 0 0.205050 0.821139 1.132132 6 6 0 0.571851 -0.376860 1.729077 7 1 0 -3.088579 -1.454360 -1.210054 8 1 0 0.515476 -2.540029 1.556585 9 1 0 -0.884648 -2.452774 -0.532791 10 6 0 -2.731731 -0.513602 -0.815300 11 6 0 -1.675600 2.086857 0.176133 12 1 0 0.622518 1.761473 1.497274 13 1 0 1.306012 -0.389548 2.537376 14 1 0 -1.313887 3.021539 0.576615 15 1 0 -2.596436 2.194774 -0.376414 16 1 0 -3.418848 0.303925 -0.983994 17 16 0 1.398194 0.372625 -0.788701 18 8 0 0.652109 -0.837470 -1.168898 19 8 0 2.759295 0.485457 -0.365981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592222 0.9422616 0.8589125 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7684596204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000106 0.000111 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644071628614E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024240 -0.000039064 0.000017270 2 6 -0.000053915 -0.000004649 -0.000054596 3 6 0.000002608 0.000012058 -0.000009853 4 6 0.000007366 -0.000002606 0.000013796 5 6 -0.000052984 0.000124679 -0.000115765 6 6 0.000071699 -0.000079326 0.000176951 7 1 -0.000000912 0.000000647 -0.000001225 8 1 -0.000000861 -0.000005879 -0.000000565 9 1 -0.000002254 -0.000005604 0.000005104 10 6 0.000000157 -0.000003165 0.000000040 11 6 -0.000002956 -0.000004426 0.000001849 12 1 0.000003606 0.000003333 -0.000003440 13 1 -0.000003210 0.000009505 -0.000004533 14 1 0.000000621 -0.000000130 -0.000000766 15 1 -0.000000057 0.000000000 0.000001211 16 1 0.000000442 -0.000000325 -0.000001136 17 16 -0.000030621 -0.000046681 0.000006446 18 8 0.000032512 0.000033238 -0.000021244 19 8 0.000004519 0.000008396 -0.000009545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176951 RMS 0.000039643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170396 RMS 0.000024232 Search for a saddle point. Step number 13 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 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18559 0.00045 0.00284 0.01260 0.01504 Eigenvalues --- 0.01692 0.01822 0.01839 0.02014 0.02135 Eigenvalues --- 0.02532 0.02648 0.04153 0.04472 0.04707 Eigenvalues --- 0.06471 0.08583 0.08666 0.08723 0.08813 Eigenvalues --- 0.09489 0.09924 0.10305 0.11048 0.11115 Eigenvalues --- 0.12242 0.12644 0.14294 0.15103 0.16073 Eigenvalues --- 0.17169 0.22014 0.24348 0.25258 0.25817 Eigenvalues --- 0.26911 0.26981 0.27155 0.27912 0.28075 Eigenvalues --- 0.28629 0.35273 0.37514 0.39242 0.41850 Eigenvalues --- 0.45644 0.47948 0.69958 0.78985 0.80606 Eigenvalues --- 0.87435 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.70002 -0.43810 -0.18042 0.17870 -0.16833 R2 D36 D28 D1 D11 1 0.15351 -0.15056 0.14927 0.13822 -0.13587 RFO step: Lambda0=6.579944922D-12 Lambda=-1.12657800D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817492 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62381 0.00008 0.00000 0.00117 0.00117 2.62498 R2 2.66836 0.00006 0.00000 0.00037 0.00037 2.66874 R3 2.05117 0.00000 0.00000 -0.00015 -0.00015 2.05103 R4 2.81295 0.00001 0.00000 -0.00056 -0.00056 2.81239 R5 2.06270 0.00000 0.00000 0.00020 0.00020 2.06291 R6 3.67270 0.00002 0.00000 0.00241 0.00241 3.67510 R7 2.81186 0.00001 0.00000 -0.00015 -0.00015 2.81171 R8 2.53197 0.00000 0.00000 0.00013 0.00013 2.53210 R9 2.79275 0.00000 0.00000 -0.00053 -0.00053 2.79222 R10 2.53487 0.00000 0.00000 0.00009 0.00009 2.53496 R11 2.62263 0.00017 0.00000 0.00332 0.00332 2.62595 R12 2.06304 0.00000 0.00000 -0.00007 -0.00007 2.06297 R13 2.06361 0.00000 0.00000 -0.00056 -0.00056 2.06305 R14 2.04248 0.00000 0.00000 0.00003 0.00003 2.04251 R15 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R16 2.03955 0.00000 0.00000 0.00002 0.00002 2.03957 R17 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03956 R18 2.78087 -0.00005 0.00000 -0.00035 -0.00035 2.78051 R19 2.70173 0.00000 0.00000 -0.00018 -0.00018 2.70155 A1 2.06041 0.00001 0.00000 -0.00014 -0.00015 2.06025 A2 2.11459 -0.00001 0.00000 -0.00046 -0.00045 2.11414 A3 2.09724 0.00000 0.00000 0.00095 0.00095 2.09819 A4 2.08758 0.00000 0.00000 0.00053 0.00052 2.08809 A5 2.11570 -0.00001 0.00000 0.00025 0.00025 2.11595 A6 1.70025 0.00003 0.00000 0.00136 0.00136 1.70160 A7 2.04565 0.00001 0.00000 0.00073 0.00073 2.04638 A8 1.58690 -0.00002 0.00000 -0.00017 -0.00017 1.58673 A9 1.66682 -0.00001 0.00000 -0.00658 -0.00658 1.66024 A10 2.01237 0.00001 0.00000 0.00009 0.00008 2.01245 A11 2.10579 -0.00001 0.00000 -0.00021 -0.00021 2.10558 A12 2.16489 0.00000 0.00000 0.00016 0.00016 2.16505 A13 2.01067 0.00002 0.00000 0.00048 0.00047 2.01114 A14 2.15257 -0.00002 0.00000 -0.00042 -0.00042 2.15215 A15 2.11993 -0.00001 0.00000 -0.00006 -0.00006 2.11987 A16 2.09850 0.00000 0.00000 -0.00005 -0.00006 2.09844 A17 2.03304 0.00000 0.00000 0.00064 0.00065 2.03369 A18 2.09277 0.00000 0.00000 0.00031 0.00031 2.09308 A19 2.09127 -0.00005 0.00000 -0.00099 -0.00100 2.09027 A20 2.08254 0.00003 0.00000 0.00074 0.00074 2.08329 A21 2.10144 0.00001 0.00000 0.00002 0.00002 2.10147 A22 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A23 2.15578 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97288 0.00000 0.00000 -0.00002 -0.00002 1.97287 A25 2.15392 0.00000 0.00000 -0.00011 -0.00011 2.15381 A26 2.15852 0.00000 0.00000 0.00007 0.00007 2.15860 A27 1.97068 0.00000 0.00000 0.00003 0.00003 1.97071 A28 2.24460 0.00002 0.00000 0.00145 0.00145 2.24605 A29 2.08099 0.00000 0.00000 -0.00153 -0.00153 2.07946 D1 -0.51219 0.00001 0.00000 -0.00496 -0.00496 -0.51715 D2 2.91536 0.00001 0.00000 -0.01121 -0.01121 2.90414 D3 1.15140 0.00001 0.00000 -0.00427 -0.00427 1.14713 D4 2.78764 0.00000 0.00000 -0.00758 -0.00758 2.78006 D5 -0.06800 0.00000 0.00000 -0.01383 -0.01383 -0.08183 D6 -1.83196 0.00000 0.00000 -0.00689 -0.00689 -1.83885 D7 0.00427 -0.00001 0.00000 0.00884 0.00884 0.01311 D8 -3.00294 0.00000 0.00000 0.01080 0.01080 -2.99214 D9 2.98926 0.00000 0.00000 0.01130 0.01130 3.00056 D10 -0.01795 0.00000 0.00000 0.01326 0.01326 -0.00469 D11 0.53558 0.00001 0.00000 -0.00415 -0.00416 0.53143 D12 -2.58862 0.00001 0.00000 -0.00619 -0.00620 -2.59482 D13 -2.88068 0.00000 0.00000 0.00177 0.00177 -2.87891 D14 0.27830 0.00000 0.00000 -0.00027 -0.00026 0.27803 D15 -1.19352 -0.00002 0.00000 -0.00568 -0.00568 -1.19920 D16 1.96545 -0.00002 0.00000 -0.00772 -0.00772 1.95774 D17 -0.89761 -0.00001 0.00000 -0.00593 -0.00593 -0.90353 D18 1.19727 -0.00001 0.00000 -0.00530 -0.00530 1.19196 D19 -3.03607 0.00000 0.00000 -0.00503 -0.00503 -3.04110 D20 -0.07440 0.00000 0.00000 0.00906 0.00906 -0.06534 D21 3.07214 0.00000 0.00000 0.00964 0.00964 3.08178 D22 3.04914 0.00000 0.00000 0.01117 0.01117 3.06032 D23 -0.08750 0.00000 0.00000 0.01175 0.01175 -0.07575 D24 -0.02722 0.00000 0.00000 0.00176 0.00176 -0.02546 D25 3.11119 0.00000 0.00000 0.00155 0.00155 3.11273 D26 3.13334 0.00000 0.00000 -0.00046 -0.00046 3.13288 D27 -0.01144 0.00000 0.00000 -0.00068 -0.00068 -0.01212 D28 -0.41144 -0.00001 0.00000 -0.00571 -0.00571 -0.41715 D29 3.09225 0.00000 0.00000 -0.00846 -0.00846 3.08380 D30 2.72530 -0.00001 0.00000 -0.00628 -0.00628 2.71902 D31 -0.05419 0.00000 0.00000 -0.00903 -0.00903 -0.06322 D32 3.12877 0.00000 0.00000 0.00172 0.00172 3.13049 D33 0.00045 0.00000 0.00000 0.00196 0.00196 0.00241 D34 -0.00757 0.00000 0.00000 0.00233 0.00233 -0.00524 D35 -3.13589 0.00000 0.00000 0.00257 0.00257 -3.13332 D36 0.46854 0.00001 0.00000 -0.00379 -0.00380 0.46474 D37 -2.80891 0.00000 0.00000 -0.00572 -0.00572 -2.81464 D38 -3.04752 0.00000 0.00000 -0.00089 -0.00089 -3.04841 D39 -0.04179 0.00000 0.00000 -0.00282 -0.00282 -0.04460 D40 1.85484 0.00002 0.00000 0.00956 0.00956 1.86441 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.025148 0.001800 NO RMS Displacement 0.008179 0.001200 NO Predicted change in Energy=-5.635895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795264 0.824736 0.166184 2 6 0 -0.010294 0.686317 -0.956964 3 6 0 -0.924022 1.793931 -1.348365 4 6 0 -0.453357 3.160950 -0.996862 5 6 0 0.810851 3.215019 -0.233911 6 6 0 1.217710 2.123864 0.524250 7 1 0 -2.418277 0.538313 -2.214782 8 1 0 1.210362 -0.042734 0.669362 9 1 0 -0.187045 -0.291107 -1.409832 10 6 0 -2.089413 1.535089 -1.956872 11 6 0 -1.116733 4.277489 -1.332629 12 1 0 1.204837 4.208888 -0.013110 13 1 0 1.961463 2.246271 1.313994 14 1 0 -0.781895 5.269323 -1.069901 15 1 0 -2.045624 4.279389 -1.882191 16 1 0 -2.799172 2.300742 -2.237875 17 16 0 2.004443 2.531812 -2.083593 18 8 0 1.297357 1.256317 -2.278828 19 8 0 3.364100 2.750180 -1.699662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389080 0.000000 3 C 2.487798 1.488255 0.000000 4 C 2.893030 2.514301 1.487892 0.000000 5 C 2.423586 2.755253 2.504253 1.477579 0.000000 6 C 1.412234 2.401777 2.864012 2.486322 1.389591 7 H 4.009723 2.720734 2.135427 3.496064 4.638520 8 H 1.085357 2.160197 3.464124 3.975909 3.404183 9 H 2.166532 1.091644 2.212305 3.486856 3.830340 10 C 3.651482 2.458244 1.339930 2.498344 3.768592 11 C 4.221808 3.776486 2.491073 1.341441 2.460000 12 H 3.413558 3.843945 3.485250 2.194436 1.091675 13 H 2.167544 3.387998 3.952062 3.465263 2.158330 14 H 4.875416 4.648878 3.489426 2.135066 2.730546 15 H 4.919462 4.231877 2.778572 2.137762 3.465423 16 H 4.569251 3.467700 2.136416 2.789789 4.228953 17 S 3.072087 2.955386 3.108205 2.759996 2.304943 18 O 2.533069 1.944781 2.467654 2.887224 2.873132 19 O 3.713170 4.024632 4.407472 3.903285 2.980534 6 7 8 9 10 6 C 0.000000 7 H 4.820443 0.000000 8 H 2.171464 4.671501 0.000000 9 H 3.397954 2.512822 2.517436 0.000000 10 C 4.176084 1.080848 4.502792 2.693185 0.000000 11 C 3.679093 4.056310 5.299779 4.662868 2.975994 12 H 2.153194 5.607801 4.306052 4.913056 4.666850 13 H 1.091717 5.878052 2.493841 4.298092 5.254896 14 H 4.053844 5.135265 5.933975 5.602479 4.054728 15 H 4.592015 3.774273 5.982692 4.956498 2.745665 16 H 4.878111 1.803267 5.479075 3.771809 1.081178 17 S 2.754309 4.853009 3.851962 3.636680 4.215349 18 O 2.935341 3.784913 3.222875 2.313682 3.413441 19 O 3.153577 6.212373 4.248674 4.684448 5.593156 11 12 13 14 15 11 C 0.000000 12 H 2.671240 0.000000 13 H 4.539355 2.487077 0.000000 14 H 1.079295 2.487656 4.727347 0.000000 15 H 1.079288 3.750191 5.514156 1.799110 0.000000 16 H 2.749109 4.962126 5.939898 3.774393 2.146949 17 S 3.654186 2.781880 3.409835 4.035495 4.415612 18 O 3.981281 3.722863 3.785421 4.678569 4.524578 19 O 4.748183 3.103981 3.362058 4.892029 5.624669 16 17 18 19 16 H 0.000000 17 S 4.811644 0.000000 18 O 4.227772 1.471385 0.000000 19 O 6.203031 1.429599 2.615050 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 0.117919 -1.596450 1.194379 2 6 0 -0.680414 -1.554201 0.058411 3 6 0 -1.558526 -0.376631 -0.180653 4 6 0 -1.052640 0.914074 0.359702 5 6 0 0.205203 0.824703 1.129820 6 6 0 0.573617 -0.372442 1.731548 7 1 0 -3.079430 -1.455600 -1.221194 8 1 0 0.503369 -2.537092 1.574668 9 1 0 -0.880482 -2.453851 -0.526643 10 6 0 -2.724894 -0.514271 -0.825676 11 6 0 -1.680794 2.085400 0.178368 12 1 0 0.625106 1.766377 1.488549 13 1 0 1.312922 -0.382547 2.534773 14 1 0 -1.320473 3.020994 0.578006 15 1 0 -2.603933 2.190748 -0.370792 16 1 0 -3.409898 0.303487 -1.001709 17 16 0 1.396637 0.369406 -0.790063 18 8 0 0.655534 -0.845377 -1.164286 19 8 0 2.758193 0.492363 -0.371971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5560094 0.9420870 0.8594593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7213825649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001195 0.000272 -0.000366 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.645316955797E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214229 0.000210942 -0.000395607 2 6 0.000508210 -0.000042773 0.000219576 3 6 0.000033918 -0.000038611 -0.000086284 4 6 -0.000122245 0.000055844 0.000113327 5 6 0.000814051 -0.001274233 0.000604572 6 6 -0.000795415 0.000966742 -0.001040270 7 1 0.000010953 0.000006436 -0.000003687 8 1 0.000221910 0.000034504 -0.000143336 9 1 -0.000248379 -0.000038129 0.000295510 10 6 -0.000018640 0.000007745 0.000054521 11 6 0.000038557 0.000014378 0.000013846 12 1 -0.000046807 -0.000071711 0.000102329 13 1 -0.000148440 0.000054316 0.000152803 14 1 -0.000023382 0.000000491 0.000035636 15 1 0.000020975 0.000003275 -0.000044083 16 1 -0.000002426 -0.000001162 0.000006881 17 16 0.000061931 0.000026281 -0.000136078 18 8 -0.000078647 0.000118834 0.000168359 19 8 -0.000011894 -0.000033170 0.000081987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274233 RMS 0.000331780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617746 RMS 0.000205046 Search for a saddle point. Step number 14 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 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18709 0.00160 0.01010 0.01124 0.01474 Eigenvalues --- 0.01707 0.01804 0.01859 0.02092 0.02196 Eigenvalues --- 0.02620 0.02636 0.04171 0.04472 0.04706 Eigenvalues --- 0.06482 0.08583 0.08671 0.08728 0.08818 Eigenvalues --- 0.09516 0.09959 0.10339 0.11049 0.11115 Eigenvalues --- 0.12246 0.12657 0.14306 0.15108 0.16103 Eigenvalues --- 0.17161 0.22320 0.24374 0.25263 0.25816 Eigenvalues --- 0.26911 0.26981 0.27200 0.27912 0.28075 Eigenvalues --- 0.28624 0.35778 0.37516 0.39361 0.42115 Eigenvalues --- 0.45701 0.48030 0.70538 0.78986 0.80613 Eigenvalues --- 0.87558 Eigenvectors required to have negative eigenvalues: R6 R18 R11 A29 R1 1 0.69678 -0.43680 -0.18345 0.17437 -0.16893 D36 D28 R2 D11 D1 1 -0.16138 0.15599 0.15533 -0.13087 0.12938 RFO step: Lambda0=4.155708941D-07 Lambda=-2.54446426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753721 RMS(Int)= 0.00001914 Iteration 2 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 -0.00064 0.00000 -0.00101 -0.00101 2.62397 R2 2.66874 -0.00030 0.00000 -0.00037 -0.00037 2.66836 R3 2.05103 -0.00001 0.00000 0.00017 0.00017 2.05120 R4 2.81239 -0.00005 0.00000 0.00051 0.00051 2.81290 R5 2.06291 -0.00005 0.00000 -0.00020 -0.00020 2.06271 R6 3.67510 -0.00006 0.00000 -0.00198 -0.00198 3.67312 R7 2.81171 -0.00002 0.00000 0.00013 0.00013 2.81184 R8 2.53210 -0.00002 0.00000 -0.00011 -0.00011 2.53199 R9 2.79222 0.00002 0.00000 0.00047 0.00047 2.79269 R10 2.53496 0.00000 0.00000 -0.00009 -0.00009 2.53487 R11 2.62595 -0.00162 0.00000 -0.00285 -0.00285 2.62310 R12 2.06297 -0.00006 0.00000 0.00007 0.00007 2.06304 R13 2.06305 0.00002 0.00000 0.00046 0.00046 2.06351 R14 2.04251 -0.00001 0.00000 -0.00003 -0.00003 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R16 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R17 2.03956 0.00000 0.00000 0.00002 0.00002 2.03958 R18 2.78051 0.00001 0.00000 0.00023 0.00023 2.78074 R19 2.70155 0.00001 0.00000 0.00019 0.00019 2.70174 A1 2.06025 0.00004 0.00000 0.00031 0.00030 2.06055 A2 2.11414 0.00003 0.00000 0.00033 0.00033 2.11447 A3 2.09819 -0.00007 0.00000 -0.00096 -0.00095 2.09724 A4 2.08809 -0.00008 0.00000 -0.00041 -0.00042 2.08767 A5 2.11595 0.00002 0.00000 -0.00035 -0.00035 2.11560 A6 1.70160 -0.00014 0.00000 -0.00139 -0.00139 1.70021 A7 2.04638 0.00004 0.00000 -0.00065 -0.00065 2.04573 A8 1.58673 0.00002 0.00000 -0.00005 -0.00005 1.58668 A9 1.66024 0.00019 0.00000 0.00660 0.00660 1.66684 A10 2.01245 -0.00017 0.00000 -0.00007 -0.00007 2.01237 A11 2.10558 0.00010 0.00000 0.00018 0.00019 2.10576 A12 2.16505 0.00007 0.00000 -0.00015 -0.00014 2.16491 A13 2.01114 -0.00010 0.00000 -0.00040 -0.00041 2.01073 A14 2.15215 0.00010 0.00000 0.00036 0.00037 2.15252 A15 2.11987 0.00000 0.00000 0.00004 0.00004 2.11992 A16 2.09844 0.00004 0.00000 -0.00005 -0.00006 2.09838 A17 2.03369 0.00000 0.00000 -0.00061 -0.00060 2.03308 A18 2.09308 -0.00008 0.00000 -0.00041 -0.00041 2.09267 A19 2.09027 0.00026 0.00000 0.00073 0.00072 2.09100 A20 2.08329 -0.00010 0.00000 -0.00044 -0.00044 2.08285 A21 2.10147 -0.00016 0.00000 -0.00008 -0.00007 2.10139 A22 2.15453 -0.00001 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15381 0.00000 0.00000 0.00010 0.00010 2.15391 A26 2.15860 0.00000 0.00000 -0.00006 -0.00006 2.15854 A27 1.97071 0.00000 0.00000 -0.00004 -0.00004 1.97067 A28 2.24605 -0.00009 0.00000 -0.00137 -0.00137 2.24468 A29 2.07946 0.00010 0.00000 0.00139 0.00139 2.08085 D1 -0.51715 0.00006 0.00000 0.00528 0.00528 -0.51187 D2 2.90414 0.00013 0.00000 0.01124 0.01124 2.91538 D3 1.14713 -0.00001 0.00000 0.00433 0.00432 1.15145 D4 2.78006 0.00007 0.00000 0.00769 0.00769 2.78775 D5 -0.08183 0.00014 0.00000 0.01365 0.01365 -0.06818 D6 -1.83885 0.00000 0.00000 0.00674 0.00673 -1.83211 D7 0.01311 -0.00013 0.00000 -0.00912 -0.00913 0.00398 D8 -2.99214 -0.00012 0.00000 -0.01090 -0.01090 -3.00304 D9 3.00056 -0.00013 0.00000 -0.01139 -0.01139 2.98916 D10 -0.00469 -0.00012 0.00000 -0.01317 -0.01317 -0.01786 D11 0.53143 -0.00009 0.00000 0.00341 0.00340 0.53483 D12 -2.59482 -0.00004 0.00000 0.00535 0.00535 -2.58947 D13 -2.87891 -0.00016 0.00000 -0.00227 -0.00227 -2.88118 D14 0.27803 -0.00012 0.00000 -0.00033 -0.00033 0.27770 D15 -1.19920 0.00007 0.00000 0.00509 0.00509 -1.19412 D16 1.95774 0.00011 0.00000 0.00703 0.00703 1.96477 D17 -0.90353 0.00006 0.00000 0.00565 0.00566 -0.89788 D18 1.19196 -0.00003 0.00000 0.00510 0.00509 1.19706 D19 -3.04110 0.00002 0.00000 0.00487 0.00487 -3.03623 D20 -0.06534 -0.00003 0.00000 -0.00797 -0.00797 -0.07331 D21 3.08178 0.00000 0.00000 -0.00846 -0.00846 3.07332 D22 3.06032 -0.00007 0.00000 -0.00999 -0.00999 3.05033 D23 -0.07575 -0.00004 0.00000 -0.01048 -0.01048 -0.08622 D24 -0.02546 -0.00003 0.00000 -0.00168 -0.00169 -0.02714 D25 3.11273 -0.00003 0.00000 -0.00140 -0.00140 3.11133 D26 3.13288 0.00002 0.00000 0.00044 0.00044 3.13332 D27 -0.01212 0.00002 0.00000 0.00072 0.00072 -0.01139 D28 -0.41715 -0.00002 0.00000 0.00458 0.00458 -0.41257 D29 3.08380 0.00012 0.00000 0.00784 0.00784 3.09164 D30 2.71902 -0.00005 0.00000 0.00506 0.00506 2.72408 D31 -0.06322 0.00009 0.00000 0.00832 0.00832 -0.05489 D32 3.13049 -0.00005 0.00000 -0.00162 -0.00162 3.12886 D33 0.00241 -0.00006 0.00000 -0.00185 -0.00185 0.00056 D34 -0.00524 -0.00002 0.00000 -0.00214 -0.00214 -0.00738 D35 -3.13332 -0.00003 0.00000 -0.00236 -0.00236 -3.13569 D36 0.46474 0.00015 0.00000 0.00448 0.00448 0.46922 D37 -2.81464 0.00015 0.00000 0.00625 0.00624 -2.80839 D38 -3.04841 0.00002 0.00000 0.00106 0.00106 -3.04734 D39 -0.04460 0.00001 0.00000 0.00283 0.00283 -0.04177 D40 1.86441 -0.00017 0.00000 -0.00903 -0.00903 1.85538 Item Value Threshold Converged? Maximum Force 0.001618 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.022792 0.001800 NO RMS Displacement 0.007534 0.001200 NO Predicted change in Energy=-1.253913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798829 0.823843 0.160384 2 6 0 -0.008288 0.686190 -0.961073 3 6 0 -0.924520 1.793548 -1.348347 4 6 0 -0.452833 3.160822 -0.998913 5 6 0 0.809591 3.214371 -0.232497 6 6 0 1.214630 2.123343 0.524058 7 1 0 -2.423448 0.537390 -2.205694 8 1 0 1.222241 -0.043329 0.657301 9 1 0 -0.188488 -0.291479 -1.411790 10 6 0 -2.093547 1.534252 -1.949509 11 6 0 -1.113023 4.277734 -1.339501 12 1 0 1.200275 4.208445 -0.006624 13 1 0 1.952128 2.245991 1.319946 14 1 0 -0.778017 5.269542 -1.076929 15 1 0 -2.039313 4.280027 -1.893458 16 1 0 -2.805409 2.299614 -2.225939 17 16 0 2.007163 2.535383 -2.081211 18 8 0 1.296510 1.262512 -2.281469 19 8 0 3.366075 2.746590 -1.690324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388543 0.000000 3 C 2.487273 1.488524 0.000000 4 C 2.893458 2.514530 1.487963 0.000000 5 C 2.422621 2.755259 2.504196 1.477828 0.000000 6 C 1.412037 2.401365 2.861927 2.485203 1.388083 7 H 4.007923 2.721069 2.135360 3.496004 4.638133 8 H 1.085446 2.159985 3.464870 3.976871 3.402151 9 H 2.165750 1.091538 2.212036 3.486937 3.831172 10 C 3.649954 2.458560 1.339871 2.498261 3.768175 11 C 4.223055 3.776617 2.491344 1.341396 2.460212 12 H 3.412415 3.844201 3.485212 2.194292 1.091712 13 H 2.167299 3.388106 3.949632 3.463792 2.157134 14 H 4.876641 4.648981 3.489652 2.135072 2.730805 15 H 4.921232 4.232029 2.778937 2.137697 3.465641 16 H 4.567600 3.467983 2.136356 2.789604 4.228335 17 S 3.068255 2.955718 3.111619 2.759370 2.304983 18 O 2.530368 1.943731 2.466919 2.882487 2.871433 19 O 3.703084 4.020371 4.408451 3.903037 2.979881 6 7 8 9 10 6 C 0.000000 7 H 4.816887 0.000000 8 H 2.170778 4.671726 0.000000 9 H 3.398178 2.512439 2.516520 0.000000 10 C 4.172481 1.080833 4.503184 2.692895 0.000000 11 C 3.678617 4.056806 5.302100 4.662370 2.976614 12 H 2.151622 5.607488 4.303354 4.914516 4.666409 13 H 1.091963 5.873254 2.492553 4.299230 5.250085 14 H 4.053687 5.135642 5.935924 5.602199 4.055171 15 H 4.591711 3.775233 5.986277 4.955424 2.746883 16 H 4.873835 1.803258 5.479455 3.771588 1.081176 17 S 2.754144 4.861870 3.842565 3.641450 4.223201 18 O 2.935765 3.790730 3.216692 2.318717 3.417093 19 O 3.149705 6.218098 4.229777 4.684268 5.598608 11 12 13 14 15 11 C 0.000000 12 H 2.670713 0.000000 13 H 4.538258 2.485215 0.000000 14 H 1.079285 2.486991 4.726581 0.000000 15 H 1.079299 3.749693 5.513154 1.799090 0.000000 16 H 2.750073 4.961300 5.933829 3.775052 2.149298 17 S 3.649860 2.784621 3.413890 4.030066 4.410555 18 O 3.972998 3.723265 3.790416 4.670211 4.514827 19 O 4.746556 3.108465 3.363268 4.890301 5.622358 16 17 18 19 16 H 0.000000 17 S 4.820517 0.000000 18 O 4.231360 1.471506 0.000000 19 O 6.210788 1.429701 2.614391 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 0.121562 -1.598906 1.185711 2 6 0 -0.679771 -1.554074 0.052614 3 6 0 -1.560090 -0.376448 -0.179636 4 6 0 -1.051750 0.913739 0.359845 5 6 0 0.205215 0.821665 1.131556 6 6 0 0.571949 -0.376111 1.729562 7 1 0 -3.087697 -1.454802 -1.210815 8 1 0 0.515359 -2.539365 1.558070 9 1 0 -0.884564 -2.453241 -0.531349 10 6 0 -2.731079 -0.513921 -0.816143 11 6 0 -1.676258 2.086608 0.176244 12 1 0 0.622762 1.762202 1.496083 13 1 0 1.305992 -0.388169 2.537905 14 1 0 -1.314738 3.021441 0.576554 15 1 0 -2.597403 2.194149 -0.375856 16 1 0 -3.418010 0.303591 -0.985674 17 16 0 1.398000 0.372304 -0.788934 18 8 0 0.652299 -0.838145 -1.168503 19 8 0 2.759154 0.485897 -0.366558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589654 0.9422440 0.8589925 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7653456715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001019 -0.000263 0.000307 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644062420690E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011237 -0.000021674 -0.000005167 2 6 0.000023488 0.000013221 -0.000007922 3 6 -0.000005293 -0.000003498 0.000003717 4 6 -0.000002675 0.000001280 0.000002622 5 6 0.000015150 -0.000027360 0.000014072 6 6 -0.000013426 0.000046338 -0.000016057 7 1 -0.000000229 0.000000509 0.000000086 8 1 -0.000000257 -0.000000742 -0.000001897 9 1 -0.000004100 -0.000000119 0.000005294 10 6 0.000000857 -0.000000276 -0.000001328 11 6 0.000000359 0.000001169 0.000000896 12 1 0.000001906 -0.000002330 0.000000178 13 1 0.000000645 0.000000261 -0.000000042 14 1 -0.000000661 0.000000042 0.000000984 15 1 0.000000449 -0.000000037 -0.000001305 16 1 0.000000241 -0.000000329 -0.000000336 17 16 0.000002304 0.000001965 0.000014538 18 8 -0.000008516 -0.000013778 -0.000003087 19 8 0.000000995 0.000005359 -0.000005247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046338 RMS 0.000010140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035607 RMS 0.000005515 Search for a saddle point. Step number 15 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 7 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18433 -0.00017 0.01041 0.01266 0.01538 Eigenvalues --- 0.01701 0.01824 0.01856 0.02083 0.02158 Eigenvalues --- 0.02586 0.02644 0.04148 0.04470 0.04695 Eigenvalues --- 0.06455 0.08578 0.08608 0.08710 0.08774 Eigenvalues --- 0.09512 0.09989 0.10239 0.11044 0.11115 Eigenvalues --- 0.12253 0.12645 0.14284 0.15105 0.16080 Eigenvalues --- 0.17144 0.22323 0.24395 0.25259 0.25815 Eigenvalues --- 0.26911 0.26981 0.27223 0.27912 0.28075 Eigenvalues --- 0.28622 0.35986 0.37527 0.39415 0.42240 Eigenvalues --- 0.45722 0.48075 0.70583 0.78986 0.80613 Eigenvalues --- 0.87611 Eigenvectors required to have negative eigenvalues: R6 R18 A29 R11 R1 1 0.70197 -0.43616 0.17789 -0.17475 -0.16597 D36 R2 D28 D11 D1 1 -0.15939 0.15506 0.15320 -0.13274 0.13108 RFO step: Lambda0=1.225767682D-10 Lambda=-1.65705806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14965705 RMS(Int)= 0.01024268 Iteration 2 RMS(Cart)= 0.02012014 RMS(Int)= 0.00120616 Iteration 3 RMS(Cart)= 0.00021698 RMS(Int)= 0.00120059 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00120059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62397 -0.00001 0.00000 -0.00301 -0.00237 2.62160 R2 2.66836 0.00002 0.00000 -0.00006 0.00117 2.66953 R3 2.05120 0.00000 0.00000 0.00040 0.00040 2.05159 R4 2.81290 0.00000 0.00000 0.00125 0.00074 2.81364 R5 2.06271 0.00000 0.00000 -0.00010 -0.00010 2.06261 R6 3.67312 -0.00001 0.00000 -0.00396 -0.00396 3.66916 R7 2.81184 0.00000 0.00000 0.00055 -0.00069 2.81116 R8 2.53199 0.00000 0.00000 0.00208 0.00208 2.53407 R9 2.79269 0.00000 0.00000 0.00395 0.00340 2.79609 R10 2.53487 0.00000 0.00000 -0.00108 -0.00108 2.53379 R11 2.62310 -0.00004 0.00000 -0.02080 -0.02025 2.60285 R12 2.06304 0.00000 0.00000 0.00073 0.00073 2.06376 R13 2.06351 0.00000 0.00000 0.00364 0.00364 2.06715 R14 2.04248 0.00000 0.00000 0.00007 0.00007 2.04254 R15 2.04313 0.00000 0.00000 0.00007 0.00007 2.04320 R16 2.03955 0.00000 0.00000 0.00048 0.00048 2.04003 R17 2.03958 0.00000 0.00000 0.00041 0.00041 2.03999 R18 2.78074 0.00001 0.00000 0.00123 0.00123 2.78197 R19 2.70174 0.00000 0.00000 0.00091 0.00091 2.70265 A1 2.06055 0.00000 0.00000 -0.00037 -0.00152 2.05903 A2 2.11447 0.00000 0.00000 -0.00571 -0.00518 2.10929 A3 2.09724 0.00000 0.00000 0.00810 0.00868 2.10592 A4 2.08767 0.00000 0.00000 0.01341 0.01100 2.09867 A5 2.11560 0.00000 0.00000 -0.00983 -0.00874 2.10686 A6 1.70021 0.00000 0.00000 -0.00471 -0.00450 1.69571 A7 2.04573 0.00000 0.00000 -0.00537 -0.00405 2.04167 A8 1.58668 0.00000 0.00000 -0.02121 -0.02115 1.56553 A9 1.66684 0.00000 0.00000 0.03227 0.03217 1.69901 A10 2.01237 0.00000 0.00000 0.00791 0.00217 2.01455 A11 2.10576 0.00000 0.00000 -0.00205 0.00041 2.10617 A12 2.16491 0.00000 0.00000 -0.00519 -0.00272 2.16219 A13 2.01073 0.00000 0.00000 -0.00194 -0.00759 2.00314 A14 2.15252 0.00000 0.00000 0.00755 0.01011 2.16264 A15 2.11992 0.00000 0.00000 -0.00575 -0.00316 2.11675 A16 2.09838 0.00000 0.00000 -0.01924 -0.02241 2.07596 A17 2.03308 0.00000 0.00000 0.00409 0.00543 2.03851 A18 2.09267 0.00000 0.00000 0.00360 0.00483 2.09750 A19 2.09100 0.00000 0.00000 0.00497 0.00365 2.09464 A20 2.08285 0.00000 0.00000 -0.00916 -0.00845 2.07440 A21 2.10139 0.00000 0.00000 0.00316 0.00377 2.10516 A22 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A23 2.15578 0.00000 0.00000 0.00087 0.00086 2.15664 A24 1.97288 0.00000 0.00000 -0.00087 -0.00087 1.97200 A25 2.15391 0.00000 0.00000 -0.00067 -0.00067 2.15324 A26 2.15854 0.00000 0.00000 0.00113 0.00113 2.15967 A27 1.97067 0.00000 0.00000 -0.00046 -0.00046 1.97021 A28 2.24468 0.00001 0.00000 -0.00061 -0.00061 2.24407 A29 2.08085 -0.00002 0.00000 -0.01175 -0.01175 2.06910 D1 -0.51187 0.00000 0.00000 0.01909 0.01977 -0.49211 D2 2.91538 0.00000 0.00000 0.02720 0.02765 2.94303 D3 1.15145 0.00000 0.00000 -0.00590 -0.00564 1.14581 D4 2.78775 0.00000 0.00000 0.00385 0.00417 2.79192 D5 -0.06818 0.00000 0.00000 0.01196 0.01206 -0.05613 D6 -1.83211 0.00000 0.00000 -0.02114 -0.02123 -1.85335 D7 0.00398 0.00000 0.00000 0.03321 0.03303 0.03701 D8 -3.00304 0.00000 0.00000 0.04166 0.04115 -2.96190 D9 2.98916 0.00000 0.00000 0.04700 0.04729 3.03646 D10 -0.01786 0.00000 0.00000 0.05546 0.05541 0.03755 D11 0.53483 0.00000 0.00000 -0.14836 -0.14841 0.38642 D12 -2.58947 0.00000 0.00000 -0.18971 -0.18987 -2.77934 D13 -2.88118 0.00000 0.00000 -0.15703 -0.15689 -3.03807 D14 0.27770 0.00000 0.00000 -0.19838 -0.19835 0.07936 D15 -1.19412 0.00000 0.00000 -0.13209 -0.13188 -1.32600 D16 1.96477 0.00000 0.00000 -0.17344 -0.17335 1.79142 D17 -0.89788 0.00000 0.00000 -0.05214 -0.05099 -0.94887 D18 1.19706 0.00000 0.00000 -0.04239 -0.04343 1.15363 D19 -3.03623 0.00000 0.00000 -0.04808 -0.04819 -3.08442 D20 -0.07331 0.00000 0.00000 0.21002 0.20995 0.13663 D21 3.07332 0.00000 0.00000 0.24329 0.24342 -2.96644 D22 3.05033 0.00000 0.00000 0.25299 0.25294 -2.97992 D23 -0.08622 0.00000 0.00000 0.28626 0.28642 0.20019 D24 -0.02714 0.00000 0.00000 0.03465 0.03461 0.00746 D25 3.11133 0.00000 0.00000 0.03540 0.03536 -3.13650 D26 3.13332 0.00000 0.00000 -0.01060 -0.01055 3.12276 D27 -0.01139 0.00000 0.00000 -0.00985 -0.00981 -0.02120 D28 -0.41257 0.00000 0.00000 -0.16661 -0.16619 -0.57876 D29 3.09164 0.00000 0.00000 -0.13349 -0.13354 2.95810 D30 2.72408 0.00000 0.00000 -0.19916 -0.19866 2.52542 D31 -0.05489 0.00000 0.00000 -0.16604 -0.16600 -0.22090 D32 3.12886 0.00000 0.00000 -0.01528 -0.01543 3.11344 D33 0.00056 0.00000 0.00000 -0.01593 -0.01608 -0.01552 D34 -0.00738 0.00000 0.00000 0.02000 0.02015 0.01277 D35 -3.13569 0.00000 0.00000 0.01935 0.01949 -3.11619 D36 0.46922 0.00000 0.00000 0.04043 0.03959 0.50881 D37 -2.80839 0.00000 0.00000 0.03092 0.03038 -2.77802 D38 -3.04734 0.00000 0.00000 0.00605 0.00567 -3.04167 D39 -0.04177 0.00000 0.00000 -0.00345 -0.00354 -0.04531 D40 1.85538 0.00001 0.00000 0.06622 0.06622 1.92160 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.546641 0.001800 NO RMS Displacement 0.164238 0.001200 NO Predicted change in Energy=-4.792678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774608 0.875324 0.225392 2 6 0 -0.046144 0.691719 -0.877889 3 6 0 -0.906386 1.804576 -1.366155 4 6 0 -0.468512 3.170517 -0.971915 5 6 0 0.852801 3.230726 -0.308734 6 6 0 1.245762 2.180354 0.490920 7 1 0 -2.280816 0.560442 -2.427869 8 1 0 1.151826 0.025740 0.786250 9 1 0 -0.285534 -0.311970 -1.233757 10 6 0 -1.978691 1.555078 -2.131735 11 6 0 -1.209805 4.273756 -1.148443 12 1 0 1.286740 4.222522 -0.164822 13 1 0 2.023948 2.316905 1.247477 14 1 0 -0.893920 5.257677 -0.836157 15 1 0 -2.187536 4.272288 -1.606036 16 1 0 -2.631994 2.326548 -2.515209 17 16 0 1.975188 2.418573 -2.143447 18 8 0 1.271744 1.128616 -2.235183 19 8 0 3.347275 2.665395 -1.824275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.494448 1.488916 0.000000 4 C 2.871724 2.516281 1.487600 0.000000 5 C 2.416469 2.752924 2.499356 1.479629 0.000000 6 C 1.412655 2.399728 2.867347 2.461512 1.377369 7 H 4.058886 2.722762 2.136390 3.495245 4.630411 8 H 1.085655 2.155926 3.468910 3.950475 3.400049 9 H 2.159325 1.091486 2.209695 3.497107 3.834341 10 C 3.687652 2.460134 1.340970 2.497092 3.761447 11 C 4.168292 3.776015 2.497260 1.340826 2.459139 12 H 3.408560 3.840783 3.478428 2.199778 1.092096 13 H 2.164178 3.382852 3.959850 3.444809 2.151382 14 H 4.807899 4.644182 3.493559 2.134394 2.727222 15 H 4.864956 4.235119 2.790787 2.138002 3.465760 16 H 4.606722 3.469885 2.137874 2.788314 4.222543 17 S 3.071548 2.944392 3.047071 2.812396 2.299025 18 O 2.523040 1.941637 2.440570 2.965417 2.881942 19 O 3.744877 4.038110 4.364002 3.942321 2.973023 6 7 8 9 10 6 C 0.000000 7 H 4.855944 0.000000 8 H 2.176787 4.732810 0.000000 9 H 3.395741 2.483577 2.502095 0.000000 10 C 4.203141 1.080867 4.544629 2.675634 0.000000 11 C 3.619344 4.070957 5.231249 4.678721 2.991531 12 H 2.145257 5.591034 4.305313 4.916939 4.652639 13 H 1.093891 5.926578 2.494547 4.289664 5.293447 14 H 3.976090 5.149858 5.847259 5.616866 4.069949 15 H 4.534418 3.802882 5.908260 4.977110 2.775465 16 H 4.908684 1.802799 5.523644 3.756298 1.081214 17 S 2.743848 4.652646 3.871266 3.659817 4.047088 18 O 2.922066 3.602864 3.218660 2.345901 3.279924 19 O 3.164135 6.039085 4.313074 4.733995 5.449151 11 12 13 14 15 11 C 0.000000 12 H 2.683816 0.000000 13 H 4.475137 2.483836 0.000000 14 H 1.079540 2.505496 4.637200 0.000000 15 H 1.079515 3.761670 5.450014 1.799207 0.000000 16 H 2.771694 4.947273 5.986293 3.798898 2.193181 17 S 3.817841 2.764624 3.392798 4.242793 4.588391 18 O 4.151023 3.722752 3.755898 4.867907 4.716473 19 O 4.879605 3.069892 3.362782 5.067942 5.767483 16 17 18 19 16 H 0.000000 17 S 4.623072 0.000000 18 O 4.092997 1.472155 0.000000 19 O 6.028587 1.430180 2.615027 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 0.153893 -1.303848 1.502956 2 6 0 -0.624392 -1.532776 0.377595 3 6 0 -1.504894 -0.457552 -0.156706 4 6 0 -1.125457 0.928547 0.227622 5 6 0 0.171107 1.043924 0.931122 6 6 0 0.572736 0.020427 1.760758 7 1 0 -2.802445 -1.764249 -1.239789 8 1 0 0.540824 -2.131081 2.089998 9 1 0 -0.818800 -2.549572 0.031657 10 6 0 -2.543147 -0.755351 -0.951407 11 6 0 -1.896851 2.003198 0.008784 12 1 0 0.567072 2.051967 1.071598 13 1 0 1.321217 0.195306 2.539083 14 1 0 -1.623971 3.002113 0.313927 15 1 0 -2.858764 1.961413 -0.479407 16 1 0 -3.208986 -0.012613 -1.368566 17 16 0 1.378261 0.240532 -0.852934 18 8 0 0.721284 -1.073700 -0.944661 19 8 0 2.730429 0.538549 -0.494826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5286098 0.9394062 0.8725415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7543887978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995830 0.087582 0.006985 -0.024551 Ang= 10.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.727195960548E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187564 -0.000776640 0.001218104 2 6 -0.002277051 -0.000224416 0.001095848 3 6 -0.000958332 -0.000064259 -0.002117571 4 6 0.000423286 0.000266545 -0.000832492 5 6 -0.003609706 0.008141604 -0.004478111 6 6 0.006166428 -0.008646870 0.007040283 7 1 0.000094044 -0.000043396 0.000047131 8 1 0.000859600 0.000597024 -0.000110905 9 1 0.000828356 0.000044494 -0.001226888 10 6 -0.000197564 0.000591425 0.001293595 11 6 0.000155537 -0.000736440 -0.001053423 12 1 -0.000459026 0.000465905 -0.000191269 13 1 -0.000349889 0.000074780 0.000040582 14 1 0.000161637 -0.000024041 -0.000227746 15 1 0.000002855 -0.000179308 0.000294872 16 1 0.000151687 -0.000022736 0.000113956 17 16 0.000445007 -0.000345845 -0.000611870 18 8 0.000088858 0.000870096 -0.000547223 19 8 -0.000338164 0.000012078 0.000253126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008646870 RMS 0.002247131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010887293 RMS 0.001327321 Search for a saddle point. Step number 16 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 6 7 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18483 0.00192 0.01047 0.01280 0.01548 Eigenvalues --- 0.01702 0.01836 0.01854 0.02078 0.02137 Eigenvalues --- 0.02581 0.02650 0.04135 0.04468 0.04686 Eigenvalues --- 0.06453 0.08576 0.08609 0.08714 0.08842 Eigenvalues --- 0.09442 0.09965 0.10246 0.11045 0.11109 Eigenvalues --- 0.12160 0.12581 0.14260 0.14939 0.16105 Eigenvalues --- 0.17114 0.22439 0.24394 0.25219 0.25825 Eigenvalues --- 0.26911 0.26981 0.27215 0.27912 0.28071 Eigenvalues --- 0.28605 0.35915 0.37419 0.39363 0.42142 Eigenvalues --- 0.45636 0.47993 0.70503 0.78969 0.80602 Eigenvalues --- 0.87638 Eigenvectors required to have negative eigenvalues: R6 R18 A29 R11 R1 1 -0.70345 0.43447 -0.17869 0.17568 0.16709 D36 D28 R2 D1 D11 1 0.15711 -0.15681 -0.15458 -0.13252 0.12835 RFO step: Lambda0=5.681781958D-06 Lambda=-1.26581749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10030467 RMS(Int)= 0.00204113 Iteration 2 RMS(Cart)= 0.00361614 RMS(Int)= 0.00044499 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00044499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62160 0.00254 0.00000 0.00230 0.00258 2.62418 R2 2.66953 0.00047 0.00000 -0.00260 -0.00213 2.66740 R3 2.05159 -0.00023 0.00000 -0.00055 -0.00055 2.05105 R4 2.81364 0.00066 0.00000 -0.00072 -0.00088 2.81276 R5 2.06261 0.00018 0.00000 0.00050 0.00050 2.06311 R6 3.66916 0.00089 0.00000 0.00774 0.00774 3.67690 R7 2.81116 -0.00018 0.00000 0.00115 0.00068 2.81184 R8 2.53407 -0.00097 0.00000 -0.00185 -0.00185 2.53221 R9 2.79609 0.00055 0.00000 -0.00235 -0.00258 2.79351 R10 2.53379 -0.00082 0.00000 0.00050 0.00050 2.53429 R11 2.60285 0.01089 0.00000 0.02433 0.02451 2.62736 R12 2.06376 0.00022 0.00000 -0.00088 -0.00088 2.06288 R13 2.06715 -0.00021 0.00000 -0.00414 -0.00414 2.06302 R14 2.04254 0.00000 0.00000 0.00002 0.00002 2.04256 R15 2.04320 -0.00015 0.00000 -0.00027 -0.00027 2.04293 R16 2.04003 -0.00004 0.00000 -0.00036 -0.00036 2.03968 R17 2.03999 -0.00013 0.00000 -0.00040 -0.00040 2.03959 R18 2.78197 -0.00026 0.00000 0.00011 0.00011 2.78207 R19 2.70265 -0.00027 0.00000 -0.00017 -0.00017 2.70248 A1 2.05903 0.00061 0.00000 0.00316 0.00275 2.06178 A2 2.10929 0.00049 0.00000 0.00505 0.00519 2.11447 A3 2.10592 -0.00112 0.00000 -0.01047 -0.01030 2.09561 A4 2.09867 0.00111 0.00000 -0.00163 -0.00249 2.09618 A5 2.10686 -0.00044 0.00000 0.00512 0.00546 2.11231 A6 1.69571 0.00076 0.00000 0.00261 0.00263 1.69834 A7 2.04167 -0.00049 0.00000 0.00080 0.00119 2.04286 A8 1.56553 -0.00096 0.00000 0.00675 0.00675 1.57228 A9 1.69901 -0.00040 0.00000 -0.02460 -0.02462 1.67439 A10 2.01455 0.00036 0.00000 0.00049 -0.00157 2.01297 A11 2.10617 0.00037 0.00000 0.00016 0.00107 2.10725 A12 2.16219 -0.00074 0.00000 -0.00015 0.00077 2.16296 A13 2.00314 0.00084 0.00000 0.00992 0.00780 2.01095 A14 2.16264 -0.00138 0.00000 -0.01083 -0.00985 2.15278 A15 2.11675 0.00054 0.00000 0.00157 0.00255 2.11930 A16 2.07596 -0.00017 0.00000 0.01684 0.01559 2.09155 A17 2.03851 -0.00042 0.00000 -0.00549 -0.00497 2.03354 A18 2.09750 0.00083 0.00000 -0.00364 -0.00314 2.09436 A19 2.09464 -0.00226 0.00000 -0.00537 -0.00589 2.08875 A20 2.07440 0.00126 0.00000 0.01111 0.01137 2.08577 A21 2.10516 0.00103 0.00000 -0.00450 -0.00427 2.10089 A22 2.15454 -0.00007 0.00000 -0.00054 -0.00054 2.15400 A23 2.15664 -0.00009 0.00000 -0.00074 -0.00074 2.15590 A24 1.97200 0.00016 0.00000 0.00128 0.00128 1.97328 A25 2.15324 0.00000 0.00000 0.00036 0.00036 2.15360 A26 2.15967 -0.00015 0.00000 -0.00116 -0.00116 2.15851 A27 1.97021 0.00014 0.00000 0.00080 0.00080 1.97101 A28 2.24407 0.00011 0.00000 -0.00024 -0.00024 2.24384 A29 2.06910 0.00063 0.00000 0.00803 0.00803 2.07713 D1 -0.49211 0.00030 0.00000 -0.01081 -0.01060 -0.50271 D2 2.94303 -0.00029 0.00000 -0.02797 -0.02786 2.91517 D3 1.14581 -0.00018 0.00000 -0.00163 -0.00157 1.14424 D4 2.79192 0.00051 0.00000 0.00787 0.00801 2.79992 D5 -0.05613 -0.00008 0.00000 -0.00929 -0.00925 -0.06538 D6 -1.85335 0.00003 0.00000 0.01704 0.01704 -1.83631 D7 0.03701 -0.00014 0.00000 -0.01853 -0.01860 0.01841 D8 -2.96190 -0.00044 0.00000 -0.02798 -0.02818 -2.99008 D9 3.03646 -0.00021 0.00000 -0.03584 -0.03569 3.00077 D10 0.03755 -0.00051 0.00000 -0.04529 -0.04528 -0.00773 D11 0.38642 0.00046 0.00000 0.08756 0.08750 0.47392 D12 -2.77934 0.00047 0.00000 0.10949 0.10948 -2.66986 D13 -3.03807 0.00103 0.00000 0.10483 0.10483 -2.93324 D14 0.07936 0.00104 0.00000 0.12676 0.12680 0.20616 D15 -1.32600 0.00005 0.00000 0.08069 0.08069 -1.24531 D16 1.79142 0.00006 0.00000 0.10262 0.10266 1.89409 D17 -0.94887 -0.00054 0.00000 0.03328 0.03371 -0.91516 D18 1.15363 0.00050 0.00000 0.03277 0.03237 1.18600 D19 -3.08442 -0.00016 0.00000 0.03305 0.03303 -3.05139 D20 0.13663 -0.00037 0.00000 -0.12633 -0.12625 0.01039 D21 -2.96644 -0.00042 0.00000 -0.14606 -0.14593 -3.11237 D22 -2.97992 -0.00040 0.00000 -0.14906 -0.14901 -3.12893 D23 0.20019 -0.00044 0.00000 -0.16878 -0.16870 0.03149 D24 0.00746 -0.00002 0.00000 -0.01747 -0.01749 -0.01002 D25 -3.13650 -0.00002 0.00000 -0.01794 -0.01796 3.12872 D26 3.12276 0.00000 0.00000 0.00640 0.00642 3.12918 D27 -0.02120 0.00000 0.00000 0.00592 0.00594 -0.01526 D28 -0.57876 0.00089 0.00000 0.10299 0.10312 -0.47564 D29 2.95810 0.00006 0.00000 0.08358 0.08355 3.04165 D30 2.52542 0.00089 0.00000 0.12184 0.12209 2.64752 D31 -0.22090 0.00006 0.00000 0.10243 0.10252 -0.11837 D32 3.11344 0.00025 0.00000 0.01431 0.01424 3.12767 D33 -0.01552 0.00027 0.00000 0.01449 0.01442 -0.00110 D34 0.01277 0.00020 0.00000 -0.00680 -0.00672 0.00604 D35 -3.11619 0.00022 0.00000 -0.00661 -0.00654 -3.12273 D36 0.50881 -0.00088 0.00000 -0.02793 -0.02817 0.48064 D37 -2.77802 -0.00056 0.00000 -0.01702 -0.01721 -2.79523 D38 -3.04167 -0.00032 0.00000 -0.00805 -0.00813 -3.04980 D39 -0.04531 0.00000 0.00000 0.00286 0.00283 -0.04248 D40 1.92160 -0.00069 0.00000 -0.04723 -0.04723 1.87437 Item Value Threshold Converged? Maximum Force 0.010887 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.327644 0.001800 NO RMS Displacement 0.100159 0.001200 NO Predicted change in Energy=-7.634102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790476 0.840779 0.189777 2 6 0 -0.025909 0.686598 -0.922926 3 6 0 -0.918879 1.796950 -1.353274 4 6 0 -0.457048 3.163450 -0.988013 5 6 0 0.829511 3.220468 -0.262220 6 6 0 1.233710 2.140847 0.515007 7 1 0 -2.373208 0.548858 -2.294702 8 1 0 1.202588 -0.019645 0.707322 9 1 0 -0.225127 -0.301588 -1.342115 10 6 0 -2.051151 1.544479 -2.023941 11 6 0 -1.152360 4.275735 -1.267086 12 1 0 1.236244 4.214857 -0.068795 13 1 0 1.986849 2.272928 1.294207 14 1 0 -0.824070 5.266333 -0.991515 15 1 0 -2.102313 4.274886 -1.779418 16 1 0 -2.737645 2.314307 -2.347679 17 16 0 1.991583 2.493852 -2.104151 18 8 0 1.281332 1.214250 -2.264040 19 8 0 3.355973 2.716444 -1.738026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388655 0.000000 3 C 2.493423 1.488448 0.000000 4 C 2.887611 2.514938 1.487961 0.000000 5 C 2.422548 2.754773 2.504730 1.478262 0.000000 6 C 1.411526 2.401902 2.870955 2.482629 1.390338 7 H 4.033205 2.722233 2.135203 3.495024 4.639600 8 H 1.085366 2.160021 3.470835 3.969968 3.402577 9 H 2.164058 1.091750 2.210266 3.490797 3.831881 10 C 3.670229 2.459634 1.339990 2.497074 3.769723 11 C 4.206659 3.777465 2.491249 1.341089 2.459909 12 H 3.413205 3.843330 3.484353 2.194915 1.091630 13 H 2.168438 3.388704 3.959667 3.460373 2.158640 14 H 4.856720 4.649273 3.489481 2.134674 2.729792 15 H 4.902963 4.233302 2.778900 2.137407 3.465440 16 H 4.588856 3.468843 2.136448 2.787627 4.230233 17 S 3.072038 2.954951 3.085496 2.773071 2.295886 18 O 2.530145 1.945734 2.451523 2.906818 2.869902 19 O 3.717031 4.027628 4.389518 3.911708 2.969015 6 7 8 9 10 6 C 0.000000 7 H 4.841358 0.000000 8 H 2.169258 4.703366 0.000000 9 H 3.397440 2.498986 2.513574 0.000000 10 C 4.194309 1.080876 4.526930 2.684625 0.000000 11 C 3.664278 4.054143 5.281511 4.670897 2.973284 12 H 2.154612 5.605564 4.305172 4.914797 4.664813 13 H 1.091703 5.904471 2.493069 4.297809 5.276948 14 H 4.033948 5.133487 5.910580 5.611007 4.052632 15 H 4.576851 3.771231 5.962319 4.965801 2.741812 16 H 4.898646 1.803450 5.505070 3.763883 1.081072 17 S 2.749359 4.782333 3.852865 3.648149 4.153486 18 O 2.929839 3.714747 3.218336 2.327472 3.357401 19 O 3.148249 6.150758 4.254760 4.699951 5.540057 11 12 13 14 15 11 C 0.000000 12 H 2.673019 0.000000 13 H 4.519523 2.488428 0.000000 14 H 1.079350 2.490363 4.699603 0.000000 15 H 1.079304 3.751772 5.493291 1.799350 0.000000 16 H 2.743723 4.959556 5.965391 3.770333 2.137859 17 S 3.709469 2.770392 3.405535 4.105182 4.476329 18 O 4.036021 3.718169 3.778846 4.740403 4.588181 19 O 4.793561 3.086232 3.356434 4.952976 5.676560 16 17 18 19 16 H 0.000000 17 S 4.738897 0.000000 18 O 4.167649 1.472211 0.000000 19 O 6.137228 1.430088 2.614845 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 0.142873 -1.516403 1.294411 2 6 0 -0.660473 -1.558127 0.162485 3 6 0 -1.540752 -0.405172 -0.171103 4 6 0 -1.074679 0.916962 0.327663 5 6 0 0.203017 0.895055 1.070812 6 6 0 0.590421 -0.256463 1.746804 7 1 0 -2.991226 -1.547205 -1.243938 8 1 0 0.542869 -2.425155 1.732811 9 1 0 -0.860827 -2.500557 -0.350938 10 6 0 -2.666136 -0.584239 -0.876099 11 6 0 -1.759203 2.055985 0.147185 12 1 0 0.613736 1.863481 1.362558 13 1 0 1.334568 -0.204631 2.543908 14 1 0 -1.427975 3.013447 0.519409 15 1 0 -2.702641 2.110989 -0.374156 16 1 0 -3.343506 0.218048 -1.133436 17 16 0 1.383362 0.337507 -0.817844 18 8 0 0.666883 -0.915697 -1.106881 19 8 0 2.744467 0.513933 -0.416075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5463047 0.9416880 0.8653523 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7865170491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997951 -0.061669 -0.006628 0.015711 Ang= -7.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.653719749977E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211300 0.000331602 0.000138966 2 6 -0.000000422 0.000032044 -0.000360095 3 6 0.000316285 0.000067078 0.000060765 4 6 0.000021296 -0.000256874 0.000331858 5 6 0.000387627 -0.001180973 0.000545583 6 6 -0.000713965 0.001262533 -0.000958103 7 1 -0.000018745 0.000001889 -0.000030423 8 1 -0.000082794 -0.000188046 0.000017416 9 1 0.000135862 -0.000012334 -0.000072525 10 6 -0.000331277 -0.000237539 0.000327801 11 6 0.000217922 0.000217221 -0.000305067 12 1 -0.000029034 -0.000025483 0.000213516 13 1 -0.000008808 -0.000089158 0.000017312 14 1 -0.000023957 0.000013906 0.000016006 15 1 -0.000017528 0.000037241 -0.000027536 16 1 -0.000051627 0.000007440 -0.000015912 17 16 -0.000009829 0.000002334 -0.000019015 18 8 -0.000094477 0.000046186 0.000077508 19 8 0.000092167 -0.000029067 0.000041946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262533 RMS 0.000326417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509320 RMS 0.000196999 Search for a saddle point. Step number 17 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 7 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18543 0.00135 0.01068 0.01324 0.01595 Eigenvalues --- 0.01703 0.01855 0.01881 0.02088 0.02199 Eigenvalues --- 0.02606 0.02668 0.04165 0.04468 0.04698 Eigenvalues --- 0.06462 0.08575 0.08598 0.08702 0.08794 Eigenvalues --- 0.09487 0.10002 0.10243 0.11045 0.11113 Eigenvalues --- 0.12203 0.12579 0.14263 0.15062 0.16114 Eigenvalues --- 0.17111 0.22415 0.24410 0.25253 0.25824 Eigenvalues --- 0.26912 0.26981 0.27226 0.27912 0.28074 Eigenvalues --- 0.28621 0.36025 0.37494 0.39422 0.42318 Eigenvalues --- 0.45732 0.48067 0.70598 0.78980 0.80611 Eigenvalues --- 0.87639 Eigenvectors required to have negative eigenvalues: R6 R18 A29 R11 R1 1 0.70494 -0.43305 0.17863 -0.17479 -0.16647 D36 D28 R2 D1 D11 1 -0.15768 0.15532 0.15422 0.13239 -0.13039 RFO step: Lambda0=7.975086883D-08 Lambda=-2.90430906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08996312 RMS(Int)= 0.00177451 Iteration 2 RMS(Cart)= 0.00314257 RMS(Int)= 0.00036789 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00036789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62418 -0.00005 0.00000 -0.00025 -0.00011 2.62406 R2 2.66740 -0.00013 0.00000 0.00164 0.00202 2.66941 R3 2.05105 0.00013 0.00000 0.00101 0.00101 2.05205 R4 2.81276 -0.00021 0.00000 0.00040 0.00022 2.81298 R5 2.06311 0.00001 0.00000 -0.00062 -0.00062 2.06248 R6 3.67690 -0.00007 0.00000 -0.00757 -0.00757 3.66933 R7 2.81184 0.00002 0.00000 0.00007 -0.00031 2.81153 R8 2.53221 0.00024 0.00000 0.00026 0.00026 2.53247 R9 2.79351 -0.00012 0.00000 -0.00080 -0.00093 2.79258 R10 2.53429 0.00020 0.00000 0.00119 0.00119 2.53548 R11 2.62736 -0.00151 0.00000 -0.01461 -0.01438 2.61298 R12 2.06288 0.00000 0.00000 0.00080 0.00080 2.06368 R13 2.06302 0.00000 0.00000 0.00151 0.00151 2.06453 R14 2.04256 0.00001 0.00000 -0.00012 -0.00012 2.04244 R15 2.04293 0.00004 0.00000 0.00053 0.00053 2.04346 R16 2.03968 0.00001 0.00000 -0.00013 -0.00013 2.03955 R17 2.03959 0.00003 0.00000 0.00013 0.00013 2.03971 R18 2.78207 0.00002 0.00000 -0.00325 -0.00325 2.77883 R19 2.70248 0.00009 0.00000 -0.00102 -0.00102 2.70146 A1 2.06178 -0.00004 0.00000 -0.00157 -0.00198 2.05980 A2 2.11447 -0.00012 0.00000 -0.00321 -0.00304 2.11143 A3 2.09561 0.00017 0.00000 0.00638 0.00657 2.10218 A4 2.09618 -0.00018 0.00000 -0.01340 -0.01421 2.08197 A5 2.11231 0.00008 0.00000 0.00359 0.00390 2.11621 A6 1.69834 -0.00006 0.00000 0.00281 0.00296 1.70130 A7 2.04286 0.00009 0.00000 0.00520 0.00555 2.04841 A8 1.57228 0.00016 0.00000 0.02366 0.02371 1.59600 A9 1.67439 -0.00003 0.00000 -0.00916 -0.00926 1.66513 A10 2.01297 -0.00012 0.00000 0.00035 -0.00146 2.01151 A11 2.10725 -0.00014 0.00000 -0.00432 -0.00359 2.10366 A12 2.16296 0.00026 0.00000 0.00402 0.00475 2.16771 A13 2.01095 -0.00003 0.00000 0.00046 -0.00124 2.00970 A14 2.15278 0.00021 0.00000 0.00113 0.00190 2.15468 A15 2.11930 -0.00017 0.00000 -0.00126 -0.00050 2.11880 A16 2.09155 0.00011 0.00000 0.00991 0.00896 2.10051 A17 2.03354 0.00003 0.00000 -0.00031 0.00011 2.03365 A18 2.09436 -0.00016 0.00000 -0.00287 -0.00255 2.09182 A19 2.08875 0.00021 0.00000 0.00443 0.00413 2.09288 A20 2.08577 -0.00020 0.00000 -0.00936 -0.00919 2.07658 A21 2.10089 -0.00001 0.00000 0.00392 0.00404 2.10493 A22 2.15400 0.00002 0.00000 0.00125 0.00125 2.15525 A23 2.15590 0.00002 0.00000 0.00004 0.00004 2.15594 A24 1.97328 -0.00004 0.00000 -0.00129 -0.00129 1.97199 A25 2.15360 0.00000 0.00000 0.00059 0.00059 2.15419 A26 2.15851 0.00004 0.00000 0.00046 0.00046 2.15897 A27 1.97101 -0.00004 0.00000 -0.00106 -0.00106 1.96995 A28 2.24384 -0.00012 0.00000 0.00107 0.00107 2.24491 A29 2.07713 0.00008 0.00000 0.00510 0.00510 2.08223 D1 -0.50271 -0.00007 0.00000 -0.01300 -0.01274 -0.51545 D2 2.91517 -0.00001 0.00000 0.00576 0.00587 2.92104 D3 1.14424 0.00005 0.00000 0.01400 0.01405 1.15829 D4 2.79992 -0.00011 0.00000 -0.02485 -0.02469 2.77524 D5 -0.06538 -0.00005 0.00000 -0.00609 -0.00608 -0.07146 D6 -1.83631 0.00001 0.00000 0.00214 0.00210 -1.83421 D7 0.01841 -0.00006 0.00000 -0.02321 -0.02322 -0.00481 D8 -2.99008 -0.00001 0.00000 -0.01492 -0.01511 -3.00519 D9 3.00077 -0.00005 0.00000 -0.01240 -0.01225 2.98852 D10 -0.00773 0.00001 0.00000 -0.00411 -0.00414 -0.01187 D11 0.47392 0.00011 0.00000 0.08675 0.08662 0.56054 D12 -2.66986 0.00015 0.00000 0.11422 0.11403 -2.55583 D13 -2.93324 0.00006 0.00000 0.06862 0.06863 -2.86462 D14 0.20616 0.00009 0.00000 0.09608 0.09604 0.30220 D15 -1.24531 0.00011 0.00000 0.07080 0.07092 -1.17439 D16 1.89409 0.00015 0.00000 0.09827 0.09834 1.99242 D17 -0.91516 0.00017 0.00000 0.02448 0.02478 -0.89038 D18 1.18600 0.00001 0.00000 0.01469 0.01440 1.20040 D19 -3.05139 0.00011 0.00000 0.02220 0.02219 -3.02921 D20 0.01039 -0.00021 0.00000 -0.11807 -0.11801 -0.10763 D21 -3.11237 -0.00025 0.00000 -0.13817 -0.13816 3.03266 D22 -3.12893 -0.00025 0.00000 -0.14651 -0.14655 3.00770 D23 0.03149 -0.00029 0.00000 -0.16661 -0.16669 -0.13520 D24 -0.01002 -0.00004 0.00000 -0.02464 -0.02467 -0.03469 D25 3.12872 -0.00003 0.00000 -0.02514 -0.02517 3.10355 D26 3.12918 0.00001 0.00000 0.00527 0.00530 3.13448 D27 -0.01526 0.00001 0.00000 0.00477 0.00480 -0.01046 D28 -0.47564 0.00001 0.00000 0.08558 0.08556 -0.39008 D29 3.04165 0.00014 0.00000 0.06730 0.06719 3.10884 D30 2.64752 0.00005 0.00000 0.10529 0.10528 2.75279 D31 -0.11837 0.00018 0.00000 0.08700 0.08691 -0.03147 D32 3.12767 0.00000 0.00000 -0.00026 -0.00025 3.12742 D33 -0.00110 0.00001 0.00000 0.00088 0.00089 -0.00021 D34 0.00604 -0.00004 0.00000 -0.02159 -0.02160 -0.01556 D35 -3.12273 -0.00004 0.00000 -0.02045 -0.02046 3.13999 D36 0.48064 0.00012 0.00000 -0.01102 -0.01130 0.46934 D37 -2.79523 0.00005 0.00000 -0.02042 -0.02056 -2.81579 D38 -3.04980 0.00003 0.00000 0.00859 0.00837 -3.04144 D39 -0.04248 -0.00003 0.00000 -0.00081 -0.00090 -0.04338 D40 1.87437 -0.00003 0.00000 -0.02509 -0.02509 1.84928 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.327061 0.001800 NO RMS Displacement 0.089893 0.001200 NO Predicted change in Energy=-1.699513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801998 0.820253 0.146637 2 6 0 0.000109 0.687888 -0.979263 3 6 0 -0.926934 1.792948 -1.347028 4 6 0 -0.452640 3.160401 -1.002567 5 6 0 0.799914 3.212104 -0.220113 6 6 0 1.202705 2.120385 0.526779 7 1 0 -2.439836 0.529666 -2.170230 8 1 0 1.224708 -0.051358 0.637340 9 1 0 -0.173020 -0.286382 -1.439720 10 6 0 -2.109444 1.527617 -1.919047 11 6 0 -1.096724 4.280006 -1.365682 12 1 0 1.185459 4.205712 0.017959 13 1 0 1.935388 2.235103 1.329009 14 1 0 -0.759070 5.271352 -1.104773 15 1 0 -2.012050 4.285618 -1.937684 16 1 0 -2.833522 2.289015 -2.174606 17 16 0 2.015927 2.549240 -2.074452 18 8 0 1.304723 1.280307 -2.289731 19 8 0 3.372865 2.754913 -1.674418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388595 0.000000 3 C 2.483219 1.488563 0.000000 4 C 2.893282 2.513732 1.487796 0.000000 5 C 2.419806 2.754571 2.503187 1.477768 0.000000 6 C 1.412593 2.401343 2.855474 2.482076 1.382729 7 H 3.995222 2.719701 2.135981 3.497593 4.636206 8 H 1.085900 2.158595 3.459587 3.977209 3.400862 9 H 2.166063 1.091419 2.213728 3.485629 3.830594 10 C 3.639218 2.457347 1.340126 2.500185 3.766728 11 C 4.226363 3.775669 2.492917 1.341720 2.459670 12 H 3.409535 3.843773 3.485229 2.194884 1.092053 13 H 2.164342 3.386340 3.943294 3.463394 2.154904 14 H 4.880086 4.647607 3.490868 2.135523 2.730120 15 H 4.926663 4.232141 2.782041 2.138298 3.465490 16 H 4.556582 3.467264 2.136831 2.793133 4.227765 17 S 3.065331 2.954250 3.124349 2.759760 2.314444 18 O 2.529875 1.941727 2.476244 2.877476 2.875759 19 O 3.697095 4.016381 4.418239 3.905162 2.990670 6 7 8 9 10 6 C 0.000000 7 H 4.803369 0.000000 8 H 2.174667 4.652841 0.000000 9 H 3.398863 2.517546 2.514569 0.000000 10 C 4.159781 1.080813 4.488301 2.696310 0.000000 11 C 3.678688 4.064024 5.306775 4.659465 2.984537 12 H 2.146575 5.607517 4.302071 4.914184 4.666966 13 H 1.092500 5.856260 2.492263 4.297573 5.235559 14 H 4.054518 5.142350 5.941513 5.598576 4.062279 15 H 4.593089 3.787380 5.993055 4.953098 2.759783 16 H 4.859738 1.802863 5.463847 3.775050 1.081354 17 S 2.758922 4.893023 3.839655 3.638011 4.252829 18 O 2.940896 3.820924 3.216749 2.315330 3.443124 19 O 3.155549 6.243801 4.223028 4.677378 5.623328 11 12 13 14 15 11 C 0.000000 12 H 2.669895 0.000000 13 H 4.542763 2.482850 0.000000 14 H 1.079283 2.485419 4.733097 0.000000 15 H 1.079370 3.748999 5.518892 1.798714 0.000000 16 H 2.763127 4.963193 5.917832 3.787114 2.171951 17 S 3.631322 2.794952 3.418876 4.006342 4.388429 18 O 3.952089 3.727955 3.795346 4.646699 4.489634 19 O 4.732701 3.123092 3.370032 4.871329 5.604434 16 17 18 19 16 H 0.000000 17 S 4.857459 0.000000 18 O 4.260965 1.470493 0.000000 19 O 6.243917 1.429549 2.613482 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 0.109877 -1.616850 1.153825 2 6 0 -0.685668 -1.548439 0.017769 3 6 0 -1.567644 -0.366310 -0.183504 4 6 0 -1.046332 0.915062 0.364089 5 6 0 0.199814 0.801282 1.150200 6 6 0 0.554826 -0.404538 1.726311 7 1 0 -3.118416 -1.433542 -1.192730 8 1 0 0.495367 -2.567579 1.509761 9 1 0 -0.890380 -2.435424 -0.584349 10 6 0 -2.753698 -0.497784 -0.793361 11 6 0 -1.645061 2.100104 0.170672 12 1 0 0.619608 1.732616 1.536164 13 1 0 1.283627 -0.439257 2.539454 14 1 0 -1.273422 3.027604 0.578692 15 1 0 -2.554096 2.226155 -0.397488 16 1 0 -3.446641 0.320283 -0.934506 17 16 0 1.407952 0.377991 -0.777979 18 8 0 0.652328 -0.816393 -1.183970 19 8 0 2.767727 0.469661 -0.346448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5638174 0.9411985 0.8560509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7144929584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 -0.032093 0.000548 0.012371 Ang= -3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.649379398806E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039080 -0.001160083 -0.000229939 2 6 -0.000152788 -0.000175126 0.001034282 3 6 -0.000461427 -0.000203938 -0.000625437 4 6 -0.000041901 0.000582937 -0.000634176 5 6 -0.001308506 0.003649511 -0.001518225 6 6 0.002425374 -0.003806931 0.002304933 7 1 0.000075293 0.000000465 0.000049760 8 1 0.000321786 0.000556052 -0.000058499 9 1 -0.000015992 0.000119575 -0.000143222 10 6 0.000352397 0.000564147 0.000010529 11 6 -0.000220338 -0.000516697 0.000099652 12 1 -0.000114575 0.000114838 -0.000264201 13 1 -0.000091318 0.000286728 0.000098714 14 1 0.000073463 -0.000043031 -0.000046362 15 1 0.000029715 -0.000097316 0.000095640 16 1 0.000131896 -0.000023261 0.000056114 17 16 0.000285842 0.000088882 0.000083735 18 8 0.000048799 0.000002183 -0.000265000 19 8 -0.000298640 0.000061065 -0.000048296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806931 RMS 0.000934277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004440941 RMS 0.000542621 Search for a saddle point. Step number 18 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 7 9 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18777 0.00210 0.00947 0.01268 0.01516 Eigenvalues --- 0.01698 0.01806 0.01877 0.02085 0.02138 Eigenvalues --- 0.02641 0.02765 0.04198 0.04464 0.04712 Eigenvalues --- 0.06444 0.08500 0.08586 0.08709 0.08836 Eigenvalues --- 0.09524 0.10082 0.10352 0.11040 0.11117 Eigenvalues --- 0.12365 0.12707 0.14283 0.15226 0.16262 Eigenvalues --- 0.17084 0.23752 0.24497 0.25262 0.25822 Eigenvalues --- 0.26912 0.26981 0.27258 0.27913 0.28075 Eigenvalues --- 0.28626 0.35976 0.37528 0.39422 0.42356 Eigenvalues --- 0.46542 0.48093 0.70968 0.78984 0.80626 Eigenvalues --- 0.87647 Eigenvectors required to have negative eigenvalues: R6 R18 D36 A29 D28 1 0.70036 -0.41466 -0.18598 0.18021 0.17132 R1 R11 R2 D11 D1 1 -0.16485 -0.16468 0.15149 -0.13776 0.12913 RFO step: Lambda0=5.683976939D-07 Lambda=-1.09938986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02463185 RMS(Int)= 0.00014283 Iteration 2 RMS(Cart)= 0.00025031 RMS(Int)= 0.00002948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62406 0.00008 0.00000 -0.00025 -0.00024 2.62382 R2 2.66941 0.00047 0.00000 -0.00121 -0.00118 2.66824 R3 2.05205 -0.00035 0.00000 -0.00091 -0.00091 2.05114 R4 2.81298 0.00043 0.00000 -0.00002 -0.00003 2.81294 R5 2.06248 -0.00004 0.00000 0.00022 0.00022 2.06270 R6 3.66933 0.00023 0.00000 0.00343 0.00343 3.67276 R7 2.81153 -0.00006 0.00000 0.00043 0.00040 2.81193 R8 2.53247 -0.00065 0.00000 -0.00054 -0.00054 2.53193 R9 2.79258 0.00021 0.00000 0.00013 0.00012 2.79269 R10 2.53548 -0.00053 0.00000 -0.00064 -0.00064 2.53484 R11 2.61298 0.00444 0.00000 0.01085 0.01087 2.62385 R12 2.06368 0.00001 0.00000 -0.00067 -0.00067 2.06301 R13 2.06453 0.00004 0.00000 -0.00104 -0.00104 2.06348 R14 2.04244 -0.00004 0.00000 0.00003 0.00003 2.04247 R15 2.04346 -0.00012 0.00000 -0.00036 -0.00036 2.04310 R16 2.03955 -0.00003 0.00000 0.00000 0.00000 2.03955 R17 2.03971 -0.00008 0.00000 -0.00013 -0.00013 2.03958 R18 2.77883 0.00013 0.00000 0.00144 0.00144 2.78026 R19 2.70146 -0.00029 0.00000 0.00025 0.00025 2.70171 A1 2.05980 0.00008 0.00000 0.00090 0.00086 2.06066 A2 2.11143 0.00041 0.00000 0.00352 0.00353 2.11496 A3 2.10218 -0.00050 0.00000 -0.00532 -0.00531 2.09687 A4 2.08197 0.00049 0.00000 0.00562 0.00555 2.08751 A5 2.11621 -0.00019 0.00000 -0.00051 -0.00049 2.11572 A6 1.70130 0.00018 0.00000 -0.00073 -0.00071 1.70060 A7 2.04841 -0.00023 0.00000 -0.00265 -0.00264 2.04577 A8 1.59600 -0.00049 0.00000 -0.00936 -0.00935 1.58665 A9 1.66513 0.00008 0.00000 0.00133 0.00132 1.66645 A10 2.01151 0.00042 0.00000 0.00089 0.00075 2.01226 A11 2.10366 0.00031 0.00000 0.00214 0.00220 2.10586 A12 2.16771 -0.00073 0.00000 -0.00286 -0.00281 2.16491 A13 2.00970 0.00012 0.00000 0.00125 0.00111 2.01082 A14 2.15468 -0.00058 0.00000 -0.00248 -0.00242 2.15226 A15 2.11880 0.00046 0.00000 0.00124 0.00130 2.12010 A16 2.10051 -0.00034 0.00000 -0.00219 -0.00227 2.09825 A17 2.03365 -0.00007 0.00000 -0.00054 -0.00050 2.03315 A18 2.09182 0.00048 0.00000 0.00100 0.00102 2.09284 A19 2.09288 -0.00057 0.00000 -0.00199 -0.00201 2.09087 A20 2.07658 0.00059 0.00000 0.00659 0.00660 2.08318 A21 2.10493 0.00001 0.00000 -0.00375 -0.00375 2.10118 A22 2.15525 -0.00005 0.00000 -0.00074 -0.00074 2.15451 A23 2.15594 -0.00006 0.00000 -0.00016 -0.00016 2.15577 A24 1.97199 0.00011 0.00000 0.00090 0.00090 1.97289 A25 2.15419 -0.00001 0.00000 -0.00024 -0.00024 2.15395 A26 2.15897 -0.00009 0.00000 -0.00049 -0.00049 2.15848 A27 1.96995 0.00010 0.00000 0.00074 0.00074 1.97069 A28 2.24491 0.00028 0.00000 -0.00011 -0.00011 2.24480 A29 2.08223 -0.00030 0.00000 -0.00121 -0.00121 2.08103 D1 -0.51545 0.00017 0.00000 0.00294 0.00295 -0.51249 D2 2.92104 -0.00004 0.00000 -0.00629 -0.00630 2.91474 D3 1.15829 -0.00020 0.00000 -0.00729 -0.00730 1.15100 D4 2.77524 0.00032 0.00000 0.01026 0.01028 2.78552 D5 -0.07146 0.00011 0.00000 0.00103 0.00103 -0.07043 D6 -1.83421 -0.00005 0.00000 0.00003 0.00003 -1.83418 D7 -0.00481 0.00012 0.00000 0.00878 0.00877 0.00397 D8 -3.00519 -0.00010 0.00000 0.00226 0.00223 -3.00297 D9 2.98852 0.00005 0.00000 0.00228 0.00230 2.99082 D10 -0.01187 -0.00018 0.00000 -0.00424 -0.00424 -0.01611 D11 0.56054 0.00000 0.00000 -0.02445 -0.02446 0.53608 D12 -2.55583 -0.00001 0.00000 -0.03167 -0.03170 -2.58753 D13 -2.86462 0.00021 0.00000 -0.01528 -0.01528 -2.87990 D14 0.30220 0.00020 0.00000 -0.02251 -0.02252 0.27967 D15 -1.17439 0.00002 0.00000 -0.01891 -0.01889 -1.19328 D16 1.99242 0.00001 0.00000 -0.02614 -0.02613 1.96629 D17 -0.89038 -0.00033 0.00000 -0.00684 -0.00682 -0.89720 D18 1.20040 0.00010 0.00000 -0.00277 -0.00279 1.19761 D19 -3.02921 -0.00019 0.00000 -0.00646 -0.00646 -3.03567 D20 -0.10763 0.00021 0.00000 0.03314 0.03314 -0.07449 D21 3.03266 0.00024 0.00000 0.03943 0.03942 3.07208 D22 3.00770 0.00024 0.00000 0.04075 0.04074 3.04844 D23 -0.13520 0.00027 0.00000 0.04704 0.04702 -0.08818 D24 -0.03469 0.00003 0.00000 0.00643 0.00643 -0.02826 D25 3.10355 0.00002 0.00000 0.00676 0.00676 3.11031 D26 3.13448 0.00000 0.00000 -0.00153 -0.00153 3.13295 D27 -0.01046 -0.00001 0.00000 -0.00121 -0.00120 -0.01166 D28 -0.39008 0.00025 0.00000 -0.02181 -0.02181 -0.41189 D29 3.10884 -0.00009 0.00000 -0.01682 -0.01683 3.09201 D30 2.75279 0.00022 0.00000 -0.02795 -0.02796 2.72483 D31 -0.03147 -0.00012 0.00000 -0.02297 -0.02298 -0.05445 D32 3.12742 0.00005 0.00000 0.00112 0.00113 3.12855 D33 -0.00021 0.00004 0.00000 0.00042 0.00042 0.00021 D34 -0.01556 0.00008 0.00000 0.00780 0.00779 -0.00777 D35 3.13999 0.00007 0.00000 0.00709 0.00709 -3.13611 D36 0.46934 -0.00040 0.00000 -0.00014 -0.00016 0.46918 D37 -2.81579 -0.00013 0.00000 0.00733 0.00731 -2.80848 D38 -3.04144 -0.00017 0.00000 -0.00564 -0.00565 -3.04708 D39 -0.04338 0.00010 0.00000 0.00184 0.00182 -0.04156 D40 1.84928 -0.00008 0.00000 0.00508 0.00508 1.85437 Item Value Threshold Converged? Maximum Force 0.004441 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.091644 0.001800 NO RMS Displacement 0.024629 0.001200 NO Predicted change in Energy=-5.540612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798926 0.823403 0.159667 2 6 0 -0.007746 0.686212 -0.962071 3 6 0 -0.924420 1.793515 -1.348535 4 6 0 -0.452527 3.160781 -0.999148 5 6 0 0.809626 3.214284 -0.232280 6 6 0 1.214583 2.122644 0.524171 7 1 0 -2.424067 0.537444 -2.204650 8 1 0 1.221237 -0.043711 0.657563 9 1 0 -0.187333 -0.291132 -1.413728 10 6 0 -2.094186 1.534241 -1.948197 11 6 0 -1.112537 4.277582 -1.340388 12 1 0 1.200249 4.208304 -0.006130 13 1 0 1.951824 2.245215 1.320287 14 1 0 -0.777809 5.269470 -1.077775 15 1 0 -2.038422 4.279665 -1.895022 16 1 0 -2.806682 2.299544 -2.223102 17 16 0 2.007278 2.536277 -2.080927 18 8 0 1.296573 1.263870 -2.282075 19 8 0 3.365989 2.747182 -1.689248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388466 0.000000 3 C 2.487110 1.488545 0.000000 4 C 2.893497 2.514497 1.488009 0.000000 5 C 2.422819 2.755329 2.504302 1.477830 0.000000 6 C 1.411971 2.401320 2.861938 2.485455 1.388483 7 H 4.007425 2.721166 2.135319 3.496012 4.638156 8 H 1.085418 2.160185 3.464632 3.976801 3.402319 9 H 2.165749 1.091535 2.212081 3.486819 3.831148 10 C 3.649450 2.458624 1.339839 2.498273 3.768162 11 C 4.223175 3.776456 2.491193 1.341380 2.460329 12 H 3.412639 3.844243 3.485324 2.194325 1.091699 13 H 2.167432 3.388150 3.949611 3.463950 2.157354 14 H 4.876973 4.648939 3.489566 2.135078 2.731044 15 H 4.921183 4.231659 2.778595 2.137651 3.465707 16 H 4.566946 3.468008 2.136315 2.789595 4.228216 17 S 3.068276 2.955486 3.111744 2.758784 2.304682 18 O 2.530567 1.943540 2.466745 2.881583 2.871044 19 O 3.702597 4.019760 4.408308 3.902354 2.979250 6 7 8 9 10 6 C 0.000000 7 H 4.816544 0.000000 8 H 2.170468 4.671000 0.000000 9 H 3.398108 2.512981 2.517049 0.000000 10 C 4.172142 1.080830 4.502438 2.693276 0.000000 11 C 3.679106 4.056562 5.302063 4.662030 2.976405 12 H 2.152069 5.607529 4.303552 4.914432 4.666427 13 H 1.091948 5.872826 2.492417 4.299289 5.249636 14 H 4.054426 5.135376 5.936116 5.601948 4.054925 15 H 4.592088 3.774760 5.986037 4.954832 2.746505 16 H 4.873333 1.803256 5.478431 3.771959 1.081162 17 S 2.754268 4.862865 3.843634 3.640840 4.224180 18 O 2.935853 3.791682 3.218216 2.318196 3.417868 19 O 3.149257 6.218789 4.230433 4.683307 5.599267 11 12 13 14 15 11 C 0.000000 12 H 2.670959 0.000000 13 H 4.538724 2.485552 0.000000 14 H 1.079282 2.487410 4.727337 0.000000 15 H 1.079299 3.749933 5.513553 1.799097 0.000000 16 H 2.749899 4.961233 5.933123 3.774727 2.149126 17 S 3.648806 2.784197 3.414096 4.029065 4.409268 18 O 3.971529 3.722754 3.790700 4.668857 4.512983 19 O 4.745632 3.107764 3.362906 4.889469 5.621255 16 17 18 19 16 H 0.000000 17 S 4.821874 0.000000 18 O 4.232352 1.471252 0.000000 19 O 6.211864 1.429682 2.614219 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 0.121127 -1.600492 1.183558 2 6 0 -0.679909 -1.553917 0.050417 3 6 0 -1.560244 -0.375903 -0.179925 4 6 0 -1.051093 0.913626 0.360493 5 6 0 0.205684 0.820309 1.132366 6 6 0 0.571933 -0.378697 1.729132 7 1 0 -3.089176 -1.452855 -1.210520 8 1 0 0.513499 -2.541464 1.556049 9 1 0 -0.884528 -2.452085 -0.535138 10 6 0 -2.732141 -0.512546 -0.814871 11 6 0 -1.674978 2.086873 0.177304 12 1 0 0.623602 1.760286 1.497869 13 1 0 1.305842 -0.391819 2.537560 14 1 0 -1.313294 3.021311 0.578380 15 1 0 -2.595763 2.195115 -0.375258 16 1 0 -3.419419 0.305127 -0.982116 17 16 0 1.398087 0.373017 -0.788484 18 8 0 0.651808 -0.836233 -1.169749 19 8 0 2.759138 0.485309 -0.365492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592944 0.9423406 0.8589813 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7728610427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005612 -0.001081 -0.003230 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644111151729E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016921 0.000036045 0.000192662 2 6 -0.000007575 0.000005646 -0.000172943 3 6 0.000031507 0.000021183 0.000057147 4 6 -0.000013826 -0.000024794 0.000037323 5 6 0.000106409 -0.000310944 0.000119369 6 6 -0.000124731 0.000367206 -0.000224961 7 1 -0.000009419 -0.000002143 0.000011699 8 1 0.000036079 -0.000043005 -0.000065128 9 1 -0.000023892 -0.000011671 0.000022131 10 6 -0.000001437 -0.000021604 -0.000026549 11 6 0.000004312 0.000030596 0.000003950 12 1 -0.000004534 -0.000027240 0.000023831 13 1 -0.000013131 -0.000009579 -0.000004687 14 1 0.000003054 -0.000000016 -0.000002867 15 1 -0.000003914 0.000005079 0.000001530 16 1 -0.000000612 0.000005337 -0.000013656 17 16 0.000094121 0.000198089 0.000063652 18 8 -0.000126452 -0.000231168 -0.000013367 19 8 0.000037120 0.000012985 -0.000009136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367206 RMS 0.000096892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369453 RMS 0.000053528 Search for a saddle point. Step number 19 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 7 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18212 0.00154 0.00911 0.01277 0.01502 Eigenvalues --- 0.01686 0.01754 0.01842 0.02118 0.02150 Eigenvalues --- 0.02610 0.02765 0.04212 0.04464 0.04724 Eigenvalues --- 0.06436 0.08409 0.08585 0.08718 0.08946 Eigenvalues --- 0.09515 0.10089 0.10337 0.11039 0.11119 Eigenvalues --- 0.12372 0.12680 0.14312 0.15219 0.16282 Eigenvalues --- 0.17080 0.23518 0.24556 0.25314 0.25822 Eigenvalues --- 0.26913 0.26981 0.27267 0.27913 0.28075 Eigenvalues --- 0.28632 0.36158 0.37551 0.39518 0.42685 Eigenvalues --- 0.46635 0.48156 0.71040 0.78984 0.80628 Eigenvalues --- 0.87661 Eigenvectors required to have negative eigenvalues: R6 R18 A29 D36 R1 1 0.70892 -0.41624 0.18384 -0.17927 -0.16415 D28 R11 R2 D11 D1 1 0.16313 -0.15988 0.15233 -0.13811 0.12815 RFO step: Lambda0=5.397928543D-08 Lambda=-1.14018616D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222928 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62382 0.00007 0.00000 0.00017 0.00017 2.62399 R2 2.66824 0.00002 0.00000 0.00021 0.00021 2.66844 R3 2.05114 0.00002 0.00000 0.00002 0.00002 2.05117 R4 2.81294 -0.00002 0.00000 -0.00005 -0.00005 2.81289 R5 2.06270 0.00001 0.00000 0.00001 0.00001 2.06271 R6 3.67276 -0.00003 0.00000 0.00062 0.00062 3.67338 R7 2.81193 -0.00002 0.00000 -0.00008 -0.00008 2.81185 R8 2.53193 0.00003 0.00000 0.00007 0.00007 2.53200 R9 2.79269 -0.00002 0.00000 0.00002 0.00002 2.79272 R10 2.53484 0.00003 0.00000 0.00002 0.00002 2.53486 R11 2.62385 -0.00037 0.00000 -0.00102 -0.00102 2.62284 R12 2.06301 -0.00002 0.00000 0.00002 0.00002 2.06304 R13 2.06348 -0.00001 0.00000 0.00004 0.00004 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04310 0.00001 0.00000 0.00003 0.00003 2.04313 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78026 0.00025 0.00000 0.00053 0.00053 2.78079 R19 2.70171 0.00003 0.00000 0.00002 0.00002 2.70173 A1 2.06066 -0.00005 0.00000 -0.00018 -0.00018 2.06048 A2 2.11496 -0.00003 0.00000 -0.00056 -0.00056 2.11441 A3 2.09687 0.00007 0.00000 0.00054 0.00054 2.09741 A4 2.08751 -0.00003 0.00000 0.00029 0.00029 2.08780 A5 2.11572 0.00002 0.00000 -0.00018 -0.00018 2.11554 A6 1.70060 -0.00004 0.00000 -0.00041 -0.00041 1.70019 A7 2.04577 0.00001 0.00000 -0.00005 -0.00005 2.04572 A8 1.58665 0.00004 0.00000 -0.00010 -0.00010 1.58655 A9 1.66645 0.00001 0.00000 0.00030 0.00030 1.66675 A10 2.01226 -0.00002 0.00000 0.00015 0.00015 2.01241 A11 2.10586 -0.00001 0.00000 -0.00010 -0.00010 2.10577 A12 2.16491 0.00003 0.00000 -0.00004 -0.00004 2.16487 A13 2.01082 -0.00002 0.00000 -0.00010 -0.00010 2.01072 A14 2.15226 0.00004 0.00000 0.00031 0.00031 2.15257 A15 2.12010 -0.00003 0.00000 -0.00022 -0.00022 2.11989 A16 2.09825 0.00006 0.00000 0.00004 0.00004 2.09829 A17 2.03315 -0.00001 0.00000 -0.00005 -0.00005 2.03310 A18 2.09284 -0.00006 0.00000 -0.00016 -0.00016 2.09268 A19 2.09087 0.00005 0.00000 0.00018 0.00018 2.09105 A20 2.08318 -0.00003 0.00000 -0.00043 -0.00043 2.08275 A21 2.10118 -0.00002 0.00000 0.00025 0.00025 2.10144 A22 2.15451 0.00000 0.00000 0.00003 0.00003 2.15454 A23 2.15577 0.00000 0.00000 -0.00001 -0.00001 2.15577 A24 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 A25 2.15395 -0.00001 0.00000 -0.00005 -0.00005 2.15390 A26 2.15848 0.00001 0.00000 0.00006 0.00006 2.15854 A27 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24480 0.00002 0.00000 0.00005 0.00005 2.24485 A29 2.08103 -0.00001 0.00000 -0.00028 -0.00028 2.08075 D1 -0.51249 -0.00001 0.00000 0.00063 0.00063 -0.51186 D2 2.91474 -0.00001 0.00000 0.00037 0.00037 2.91511 D3 1.15100 0.00000 0.00000 0.00032 0.00032 1.15132 D4 2.78552 0.00002 0.00000 0.00202 0.00202 2.78754 D5 -0.07043 0.00002 0.00000 0.00176 0.00176 -0.06867 D6 -1.83418 0.00003 0.00000 0.00171 0.00171 -1.83246 D7 0.00397 0.00001 0.00000 0.00043 0.00043 0.00440 D8 -3.00297 0.00001 0.00000 0.00035 0.00035 -3.00261 D9 2.99082 -0.00003 0.00000 -0.00104 -0.00105 2.98977 D10 -0.01611 -0.00002 0.00000 -0.00112 -0.00112 -0.01724 D11 0.53608 -0.00001 0.00000 -0.00231 -0.00231 0.53377 D12 -2.58753 -0.00002 0.00000 -0.00310 -0.00310 -2.59063 D13 -2.87990 -0.00001 0.00000 -0.00209 -0.00209 -2.88199 D14 0.27967 -0.00002 0.00000 -0.00287 -0.00287 0.27680 D15 -1.19328 0.00002 0.00000 -0.00181 -0.00181 -1.19509 D16 1.96629 0.00001 0.00000 -0.00259 -0.00259 1.96370 D17 -0.89720 0.00003 0.00000 -0.00111 -0.00111 -0.89831 D18 1.19761 0.00000 0.00000 -0.00087 -0.00087 1.19673 D19 -3.03567 0.00001 0.00000 -0.00091 -0.00091 -3.03658 D20 -0.07449 0.00000 0.00000 0.00274 0.00274 -0.07175 D21 3.07208 -0.00001 0.00000 0.00309 0.00309 3.07517 D22 3.04844 0.00000 0.00000 0.00355 0.00355 3.05200 D23 -0.08818 0.00000 0.00000 0.00391 0.00391 -0.08427 D24 -0.02826 0.00002 0.00000 0.00122 0.00122 -0.02704 D25 3.11031 0.00001 0.00000 0.00118 0.00118 3.11149 D26 3.13295 0.00001 0.00000 0.00036 0.00036 3.13331 D27 -0.01166 0.00001 0.00000 0.00032 0.00032 -0.01134 D28 -0.41189 -0.00003 0.00000 -0.00189 -0.00189 -0.41378 D29 3.09201 0.00000 0.00000 -0.00137 -0.00137 3.09064 D30 2.72483 -0.00002 0.00000 -0.00224 -0.00224 2.72259 D31 -0.05445 0.00001 0.00000 -0.00172 -0.00172 -0.05617 D32 3.12855 0.00001 0.00000 0.00031 0.00031 3.12886 D33 0.00021 0.00001 0.00000 0.00033 0.00033 0.00054 D34 -0.00777 0.00000 0.00000 0.00068 0.00068 -0.00709 D35 -3.13611 0.00000 0.00000 0.00070 0.00070 -3.13541 D36 0.46918 0.00002 0.00000 0.00021 0.00021 0.46939 D37 -2.80848 0.00001 0.00000 0.00024 0.00024 -2.80825 D38 -3.04708 0.00000 0.00000 -0.00031 -0.00031 -3.04739 D39 -0.04156 -0.00001 0.00000 -0.00028 -0.00028 -0.04184 D40 1.85437 0.00004 0.00000 0.00175 0.00175 1.85612 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009118 0.001800 NO RMS Displacement 0.002229 0.001200 NO Predicted change in Energy=-5.431237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798628 0.824048 0.160820 2 6 0 -0.008551 0.686177 -0.960583 3 6 0 -0.924375 1.793621 -1.348551 4 6 0 -0.452930 3.160862 -0.998644 5 6 0 0.809947 3.214382 -0.232943 6 6 0 1.214921 2.123632 0.523796 7 1 0 -2.422631 0.537646 -2.207364 8 1 0 1.221486 -0.043096 0.658225 9 1 0 -0.188917 -0.291634 -1.410930 10 6 0 -2.092868 1.534462 -1.950822 11 6 0 -1.113809 4.277758 -1.337924 12 1 0 1.200967 4.208437 -0.007575 13 1 0 1.952779 2.246321 1.319353 14 1 0 -0.778927 5.269509 -1.074970 15 1 0 -2.040566 4.280092 -1.891101 16 1 0 -2.804374 2.299913 -2.227926 17 16 0 2.007112 2.534654 -2.081681 18 8 0 1.296532 1.261611 -2.281288 19 8 0 3.366131 2.746391 -1.691478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388558 0.000000 3 C 2.487371 1.488518 0.000000 4 C 2.893346 2.514554 1.487966 0.000000 5 C 2.422576 2.755216 2.504200 1.477843 0.000000 6 C 1.412080 2.401362 2.862023 2.485034 1.387946 7 H 4.008346 2.721086 2.135370 3.495996 4.638191 8 H 1.085430 2.159947 3.464881 3.976710 3.402162 9 H 2.165731 1.091540 2.212031 3.487034 3.831126 10 C 3.650270 2.458564 1.339877 2.498243 3.768232 11 C 4.222767 3.776696 2.491372 1.341391 2.460201 12 H 3.412378 3.844148 3.485202 2.194312 1.091711 13 H 2.167284 3.388063 3.949768 3.463658 2.157042 14 H 4.876268 4.649032 3.489671 2.135063 2.730765 15 H 4.920940 4.232160 2.778989 2.137697 3.465639 16 H 4.567922 3.467986 2.136358 2.789562 4.228419 17 S 3.068455 2.955778 3.111306 2.759875 2.305008 18 O 2.530467 1.943868 2.466872 2.883218 2.871549 19 O 3.703847 4.020841 4.408380 3.903464 2.980003 6 7 8 9 10 6 C 0.000000 7 H 4.817300 0.000000 8 H 2.170904 4.672093 0.000000 9 H 3.398152 2.512269 2.516427 0.000000 10 C 4.172807 1.080833 4.503416 2.692794 0.000000 11 C 3.678212 4.056770 5.301697 4.662628 2.976554 12 H 2.151502 5.607517 4.303399 4.914451 4.666444 13 H 1.091970 5.873799 2.492651 4.299130 5.250528 14 H 4.053150 5.135622 5.935435 5.602437 4.055137 15 H 4.591323 3.775169 5.985817 4.955790 2.746778 16 H 4.874195 1.803257 5.479699 3.771501 1.081177 17 S 2.754090 4.860706 3.843057 3.641477 4.222244 18 O 2.935683 3.789692 3.216928 2.318761 3.416385 19 O 3.150075 6.217272 4.231057 4.684728 5.597920 11 12 13 14 15 11 C 0.000000 12 H 2.670735 0.000000 13 H 4.537821 2.485127 0.000000 14 H 1.079287 2.487004 4.725957 0.000000 15 H 1.079300 3.749713 5.512717 1.799097 0.000000 16 H 2.749906 4.961369 5.934354 3.774949 2.148944 17 S 3.651265 2.784481 3.413666 4.031738 4.412094 18 O 3.974522 3.723263 3.790109 4.671829 4.516603 19 O 4.747626 3.108222 3.363441 4.891596 5.623563 16 17 18 19 16 H 0.000000 17 S 4.819428 0.000000 18 O 4.230643 1.471532 0.000000 19 O 6.209851 1.429694 2.614515 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 0.121604 -1.597424 1.187894 2 6 0 -0.679532 -1.554177 0.054579 3 6 0 -1.559772 -0.376902 -0.179700 4 6 0 -1.052243 0.913884 0.359121 5 6 0 0.205019 0.823035 1.130520 6 6 0 0.571948 -0.373788 1.729996 7 1 0 -3.086074 -1.456399 -1.211637 8 1 0 0.515066 -2.537415 1.561745 9 1 0 -0.884054 -2.454165 -0.528217 10 6 0 -2.730010 -0.515109 -0.817439 11 6 0 -1.677800 2.086190 0.175522 12 1 0 0.622502 1.764105 1.493740 13 1 0 1.306160 -0.384743 2.538210 14 1 0 -1.316819 3.021424 0.575387 15 1 0 -2.599316 2.192834 -0.376134 16 1 0 -3.416808 0.302180 -0.988584 17 16 0 1.398002 0.371499 -0.789368 18 8 0 0.652862 -0.839830 -1.167329 19 8 0 2.759141 0.486572 -0.367369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587028 0.9421345 0.8590180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7599266145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001041 0.000109 -0.000299 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644065965258E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050287 -0.000010565 -0.000039782 2 6 0.000035353 0.000008624 0.000020350 3 6 -0.000002670 -0.000002939 0.000009809 4 6 0.000004814 -0.000004978 -0.000006665 5 6 -0.000025327 0.000064791 -0.000030206 6 6 0.000028320 -0.000069782 0.000051374 7 1 0.000000569 0.000000471 0.000001033 8 1 0.000016943 0.000005788 -0.000002148 9 1 -0.000009590 0.000000204 0.000008768 10 6 0.000000357 -0.000001035 -0.000001830 11 6 0.000006440 0.000000755 -0.000005568 12 1 0.000001074 0.000007825 -0.000003358 13 1 0.000000747 -0.000000194 0.000004823 14 1 -0.000001568 0.000000077 0.000001503 15 1 0.000000708 0.000000139 -0.000001765 16 1 -0.000000063 -0.000001148 0.000000001 17 16 -0.000019850 -0.000034325 -0.000007799 18 8 0.000022641 0.000038017 0.000001439 19 8 -0.000008612 -0.000001724 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069782 RMS 0.000020766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076801 RMS 0.000011886 Search for a saddle point. Step number 20 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 7 9 10 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18024 0.00155 0.01035 0.01278 0.01485 Eigenvalues --- 0.01673 0.01739 0.01840 0.02107 0.02145 Eigenvalues --- 0.02613 0.02780 0.04221 0.04463 0.04730 Eigenvalues --- 0.06428 0.08303 0.08585 0.08714 0.09016 Eigenvalues --- 0.09517 0.10076 0.10335 0.11039 0.11120 Eigenvalues --- 0.12373 0.12656 0.14326 0.15228 0.16298 Eigenvalues --- 0.17080 0.23412 0.24593 0.25337 0.25818 Eigenvalues --- 0.26913 0.26981 0.27272 0.27913 0.28075 Eigenvalues --- 0.28632 0.36253 0.37573 0.39587 0.42935 Eigenvalues --- 0.46805 0.48214 0.71119 0.78984 0.80629 Eigenvalues --- 0.87652 Eigenvectors required to have negative eigenvalues: R6 R18 A29 D36 R1 1 0.70874 -0.41686 0.18468 -0.17959 -0.16426 D28 R11 R2 D11 D1 1 0.16233 -0.15674 0.15262 -0.13951 0.12870 RFO step: Lambda0=1.488104279D-09 Lambda=-9.07416757D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097206 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62399 -0.00004 0.00000 -0.00006 -0.00006 2.62393 R2 2.66844 0.00000 0.00000 0.00000 0.00000 2.66844 R3 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R4 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67338 0.00000 0.00000 -0.00027 -0.00027 3.67311 R7 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R8 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R9 2.79272 0.00000 0.00000 -0.00003 -0.00003 2.79269 R10 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R11 2.62284 0.00008 0.00000 0.00014 0.00014 2.62298 R12 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78079 -0.00005 0.00000 -0.00007 -0.00007 2.78072 R19 2.70173 -0.00001 0.00000 -0.00002 -0.00002 2.70171 A1 2.06048 0.00002 0.00000 0.00003 0.00003 2.06051 A2 2.11441 0.00000 0.00000 0.00008 0.00008 2.11449 A3 2.09741 -0.00002 0.00000 -0.00014 -0.00014 2.09726 A4 2.08780 0.00001 0.00000 -0.00008 -0.00008 2.08772 A5 2.11554 -0.00001 0.00000 0.00002 0.00002 2.11556 A6 1.70019 0.00001 0.00000 0.00006 0.00006 1.70025 A7 2.04572 0.00000 0.00000 -0.00004 -0.00004 2.04568 A8 1.58655 -0.00002 0.00000 0.00017 0.00017 1.58672 A9 1.66675 0.00000 0.00000 0.00014 0.00014 1.66689 A10 2.01241 0.00000 0.00000 -0.00004 -0.00004 2.01237 A11 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A12 2.16487 0.00000 0.00000 0.00004 0.00004 2.16492 A13 2.01072 0.00000 0.00000 0.00001 0.00001 2.01073 A14 2.15257 0.00000 0.00000 -0.00003 -0.00003 2.15254 A15 2.11989 0.00000 0.00000 0.00002 0.00003 2.11991 A16 2.09829 -0.00001 0.00000 0.00010 0.00010 2.09839 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 A18 2.09268 0.00001 0.00000 0.00002 0.00002 2.09270 A19 2.09105 -0.00002 0.00000 -0.00003 -0.00003 2.09102 A20 2.08275 0.00001 0.00000 0.00004 0.00004 2.08279 A21 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10142 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15454 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A24 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A26 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24485 0.00000 0.00000 0.00001 0.00001 2.24486 A29 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 D1 -0.51186 0.00000 0.00000 -0.00001 -0.00001 -0.51188 D2 2.91511 0.00001 0.00000 0.00042 0.00042 2.91554 D3 1.15132 -0.00001 0.00000 0.00021 0.00021 1.15153 D4 2.78754 0.00001 0.00000 0.00026 0.00026 2.78780 D5 -0.06867 0.00001 0.00000 0.00069 0.00069 -0.06798 D6 -1.83246 0.00000 0.00000 0.00048 0.00048 -1.83198 D7 0.00440 -0.00001 0.00000 -0.00033 -0.00033 0.00407 D8 -3.00261 0.00000 0.00000 -0.00030 -0.00030 -3.00291 D9 2.98977 -0.00001 0.00000 -0.00058 -0.00058 2.98920 D10 -0.01724 0.00000 0.00000 -0.00055 -0.00055 -0.01778 D11 0.53377 0.00001 0.00000 0.00091 0.00091 0.53468 D12 -2.59063 0.00000 0.00000 0.00096 0.00096 -2.58967 D13 -2.88199 0.00000 0.00000 0.00050 0.00050 -2.88149 D14 0.27680 0.00000 0.00000 0.00055 0.00055 0.27735 D15 -1.19509 0.00000 0.00000 0.00075 0.00075 -1.19434 D16 1.96370 0.00000 0.00000 0.00079 0.00079 1.96449 D17 -0.89831 -0.00001 0.00000 0.00024 0.00024 -0.89807 D18 1.19673 0.00000 0.00000 0.00019 0.00019 1.19692 D19 -3.03658 -0.00001 0.00000 0.00018 0.00018 -3.03640 D20 -0.07175 -0.00001 0.00000 -0.00136 -0.00136 -0.07310 D21 3.07517 0.00000 0.00000 -0.00161 -0.00161 3.07357 D22 3.05200 0.00000 0.00000 -0.00140 -0.00140 3.05059 D23 -0.08427 0.00000 0.00000 -0.00165 -0.00165 -0.08592 D24 -0.02704 0.00000 0.00000 -0.00005 -0.00005 -0.02709 D25 3.11149 0.00000 0.00000 -0.00011 -0.00011 3.11138 D26 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D27 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D28 -0.41378 0.00001 0.00000 0.00108 0.00108 -0.41271 D29 3.09064 0.00000 0.00000 0.00071 0.00071 3.09135 D30 2.72259 0.00001 0.00000 0.00132 0.00132 2.72391 D31 -0.05617 0.00000 0.00000 0.00095 0.00095 -0.05522 D32 3.12886 0.00000 0.00000 -0.00006 -0.00006 3.12880 D33 0.00054 0.00000 0.00000 -0.00005 -0.00005 0.00049 D34 -0.00709 0.00000 0.00000 -0.00032 -0.00032 -0.00740 D35 -3.13541 0.00000 0.00000 -0.00031 -0.00031 -3.13572 D36 0.46939 0.00000 0.00000 -0.00019 -0.00019 0.46920 D37 -2.80825 -0.00001 0.00000 -0.00022 -0.00022 -2.80847 D38 -3.04739 0.00000 0.00000 0.00019 0.00019 -3.04721 D39 -0.04184 0.00000 0.00000 0.00016 0.00016 -0.04169 D40 1.85612 -0.00001 0.00000 -0.00034 -0.00034 1.85578 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003539 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-4.462689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798818 0.823767 0.160351 2 6 0 -0.008296 0.686200 -0.961096 3 6 0 -0.924494 1.793588 -1.348377 4 6 0 -0.452865 3.160833 -0.998741 5 6 0 0.809606 3.214316 -0.232398 6 6 0 1.214668 2.123293 0.524039 7 1 0 -2.423271 0.537504 -2.206110 8 1 0 1.222230 -0.043426 0.657213 9 1 0 -0.188640 -0.291480 -1.411737 10 6 0 -2.093412 1.534340 -1.949772 11 6 0 -1.113153 4.277770 -1.339055 12 1 0 1.200412 4.208360 -0.006610 13 1 0 1.952271 2.245849 1.319849 14 1 0 -0.778210 5.269547 -1.076283 15 1 0 -2.039467 4.280113 -1.892974 16 1 0 -2.805228 2.299725 -2.226258 17 16 0 2.007064 2.535275 -2.081313 18 8 0 1.296525 1.262350 -2.281537 19 8 0 3.365998 2.746864 -1.690779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487291 1.488527 0.000000 4 C 2.893455 2.514531 1.487964 0.000000 5 C 2.422621 2.755237 2.504192 1.477828 0.000000 6 C 1.412079 2.401354 2.861933 2.485159 1.388022 7 H 4.007985 2.721079 2.135365 3.496011 4.638141 8 H 1.085437 2.159971 3.464886 3.976859 3.402139 9 H 2.165712 1.091540 2.212014 3.486954 3.831180 10 C 3.650004 2.458562 1.339871 2.498266 3.768183 11 C 4.223031 3.776630 2.491353 1.341396 2.460209 12 H 3.412422 3.844168 3.485210 2.194302 1.091711 13 H 2.167304 3.388073 3.949652 3.463775 2.157101 14 H 4.876601 4.648989 3.489660 2.135073 2.730801 15 H 4.921213 4.232052 2.778949 2.137697 3.465639 16 H 4.567658 3.467986 2.136354 2.789609 4.228354 17 S 3.068253 2.955611 3.111483 2.759445 2.305101 18 O 2.530392 1.943725 2.466967 2.882737 2.871626 19 O 3.703431 4.020527 4.408435 3.903077 2.980022 6 7 8 9 10 6 C 0.000000 7 H 4.816953 0.000000 8 H 2.170821 4.671806 0.000000 9 H 3.398180 2.512334 2.516472 0.000000 10 C 4.172529 1.080832 4.503243 2.692816 0.000000 11 C 3.678539 4.056820 5.302060 4.662409 2.976625 12 H 2.151581 5.607501 4.303351 4.914510 4.666427 13 H 1.091967 5.873347 2.492554 4.299197 5.250164 14 H 4.053580 5.135656 5.935862 5.602245 4.055184 15 H 4.591647 3.775246 5.986244 4.955463 2.746891 16 H 4.873893 1.803253 5.479523 3.771515 1.081176 17 S 2.754175 4.861536 3.842550 3.641427 4.222922 18 O 2.935844 3.790511 3.216647 2.318761 3.416975 19 O 3.149998 6.217916 4.230193 4.684533 5.598433 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538205 2.485204 0.000000 14 H 1.079286 2.487019 4.726492 0.000000 15 H 1.079300 3.749711 5.513116 1.799092 0.000000 16 H 2.750075 4.961338 5.933935 3.775061 2.149280 17 S 3.650067 2.784653 3.413894 4.030394 4.410708 18 O 3.973359 3.723373 3.790417 4.670631 4.515166 19 O 4.746597 3.108402 3.363559 4.890399 5.622348 16 17 18 19 16 H 0.000000 17 S 4.820233 0.000000 18 O 4.231263 1.471494 0.000000 19 O 6.210532 1.429682 2.614479 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588422 0.9422335 0.8590091 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7634899803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000405 -0.000045 0.000124 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644061524685E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006104 0.000001978 -0.000007425 2 6 -0.000001669 -0.000004276 0.000006874 3 6 0.000002497 -0.000002096 0.000000205 4 6 -0.000003419 0.000000431 -0.000001066 5 6 0.000002934 0.000000914 0.000000218 6 6 0.000003008 -0.000002626 0.000001839 7 1 0.000000648 0.000000029 0.000000287 8 1 0.000000731 -0.000000379 0.000000992 9 1 0.000000007 0.000000395 0.000000025 10 6 -0.000000669 0.000001970 -0.000000095 11 6 0.000000976 -0.000000219 -0.000000341 12 1 -0.000001079 0.000000914 0.000001766 13 1 -0.000001254 0.000001040 0.000000958 14 1 0.000000169 -0.000000064 -0.000000106 15 1 -0.000000109 -0.000000047 0.000000386 16 1 0.000000141 -0.000000285 -0.000000023 17 16 -0.000002442 -0.000002269 -0.000004554 18 8 0.000004350 0.000004057 0.000000272 19 8 0.000001284 0.000000532 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007425 RMS 0.000002306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011046 RMS 0.000001963 Search for a saddle point. Step number 21 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 7 9 10 11 12 13 14 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17833 0.00163 0.01031 0.01265 0.01456 Eigenvalues --- 0.01675 0.01729 0.01840 0.02113 0.02137 Eigenvalues --- 0.02616 0.02790 0.04227 0.04462 0.04731 Eigenvalues --- 0.06412 0.08169 0.08585 0.08712 0.09062 Eigenvalues --- 0.09516 0.10053 0.10323 0.11038 0.11121 Eigenvalues --- 0.12357 0.12645 0.14325 0.15233 0.16295 Eigenvalues --- 0.17083 0.23299 0.24629 0.25351 0.25824 Eigenvalues --- 0.26913 0.26981 0.27280 0.27913 0.28075 Eigenvalues --- 0.28633 0.36342 0.37580 0.39645 0.43049 Eigenvalues --- 0.46933 0.48269 0.71165 0.78983 0.80631 Eigenvalues --- 0.87668 Eigenvectors required to have negative eigenvalues: R6 R18 A29 D36 D28 1 0.70756 -0.41719 0.18584 -0.18041 0.16544 R1 R11 R2 D11 D1 1 -0.16280 -0.15594 0.15330 -0.13782 0.12965 RFO step: Lambda0=5.051513929D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 -0.00001 -0.00001 2.62392 R2 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66844 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67311 0.00001 0.00000 -0.00003 -0.00003 3.67308 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 0.00000 0.00000 0.00001 0.00001 2.62299 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.06051 0.00000 0.00000 0.00002 0.00002 2.06053 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 0.00000 0.00000 -0.00002 -0.00002 2.09724 A4 2.08772 0.00000 0.00000 -0.00001 -0.00001 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A7 2.04568 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58672 0.00000 0.00000 0.00000 0.00000 1.58672 A9 1.66689 0.00000 0.00000 0.00000 0.00000 1.66689 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10576 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A20 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24486 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08074 0.00001 0.00000 0.00001 0.00001 2.08076 D1 -0.51188 0.00000 0.00000 -0.00001 -0.00001 -0.51188 D2 2.91554 0.00000 0.00000 -0.00001 -0.00001 2.91553 D3 1.15153 0.00000 0.00000 -0.00002 -0.00002 1.15152 D4 2.78780 0.00000 0.00000 -0.00001 -0.00001 2.78779 D5 -0.06798 0.00000 0.00000 -0.00001 -0.00001 -0.06799 D6 -1.83198 0.00000 0.00000 -0.00002 -0.00002 -1.83200 D7 0.00407 0.00000 0.00000 -0.00001 -0.00001 0.00405 D8 -3.00291 0.00000 0.00000 -0.00004 -0.00004 -3.00295 D9 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98919 D10 -0.01778 0.00000 0.00000 -0.00004 -0.00004 -0.01782 D11 0.53468 0.00000 0.00000 0.00000 0.00000 0.53468 D12 -2.58967 0.00000 0.00000 -0.00001 -0.00001 -2.58968 D13 -2.88149 0.00000 0.00000 0.00000 0.00000 -2.88148 D14 0.27735 0.00000 0.00000 -0.00001 -0.00001 0.27734 D15 -1.19434 0.00000 0.00000 0.00000 0.00000 -1.19434 D16 1.96449 0.00000 0.00000 0.00000 0.00000 1.96449 D17 -0.89807 0.00000 0.00000 -0.00005 -0.00005 -0.89812 D18 1.19692 0.00000 0.00000 -0.00006 -0.00006 1.19686 D19 -3.03640 0.00000 0.00000 -0.00006 -0.00006 -3.03646 D20 -0.07310 0.00000 0.00000 0.00002 0.00002 -0.07308 D21 3.07357 0.00000 0.00000 0.00001 0.00001 3.07358 D22 3.05059 0.00000 0.00000 0.00003 0.00003 3.05063 D23 -0.08592 0.00000 0.00000 0.00002 0.00002 -0.08590 D24 -0.02709 0.00000 0.00000 0.00001 0.00001 -0.02709 D25 3.11138 0.00000 0.00000 0.00001 0.00001 3.11139 D26 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D27 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D28 -0.41271 0.00000 0.00000 -0.00005 -0.00005 -0.41276 D29 3.09135 0.00000 0.00000 0.00003 0.00003 3.09138 D30 2.72391 0.00000 0.00000 -0.00004 -0.00004 2.72387 D31 -0.05522 0.00000 0.00000 0.00005 0.00005 -0.05517 D32 3.12880 0.00000 0.00000 0.00002 0.00002 3.12882 D33 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D34 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00740 D35 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13570 D36 0.46920 0.00000 0.00000 0.00004 0.00004 0.46924 D37 -2.80847 0.00000 0.00000 0.00007 0.00007 -2.80839 D38 -3.04721 0.00000 0.00000 -0.00004 -0.00004 -3.04725 D39 -0.04169 0.00000 0.00000 -0.00001 -0.00001 -0.04170 D40 1.85578 0.00000 0.00000 0.00007 0.00007 1.85585 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-4.676458D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0586 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1642 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6174 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2126 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4171 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2091 -DE/DX = 0.0 ! ! A8 A(3,2,18) 90.9124 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6511 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0405 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2062 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.462 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2289 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.488 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9027 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8065 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3351 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4027 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4462 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5166 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.037 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.41 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6212 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0479 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 65.9778 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7291 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8947 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -104.9648 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2329 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0542 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2683 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0188 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6348 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3774 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.097 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8908 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -68.4308 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 112.557 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -51.4555 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 68.5784 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -173.973 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1885 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1025 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.786 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.923 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.5523 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.269 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5254 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.6533 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6464 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1213 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0686 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1637 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2671 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) 0.028 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4242 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.6634 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.883 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9134 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.592 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3884 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) 106.3283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798818 0.823767 0.160351 2 6 0 -0.008296 0.686200 -0.961096 3 6 0 -0.924494 1.793588 -1.348377 4 6 0 -0.452865 3.160833 -0.998741 5 6 0 0.809606 3.214316 -0.232398 6 6 0 1.214668 2.123293 0.524039 7 1 0 -2.423271 0.537504 -2.206110 8 1 0 1.222230 -0.043426 0.657213 9 1 0 -0.188640 -0.291480 -1.411737 10 6 0 -2.093412 1.534340 -1.949772 11 6 0 -1.113153 4.277770 -1.339055 12 1 0 1.200412 4.208360 -0.006610 13 1 0 1.952271 2.245849 1.319849 14 1 0 -0.778210 5.269547 -1.076283 15 1 0 -2.039467 4.280113 -1.892974 16 1 0 -2.805228 2.299725 -2.226258 17 16 0 2.007064 2.535275 -2.081313 18 8 0 1.296525 1.262350 -2.281537 19 8 0 3.365998 2.746864 -1.690779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487291 1.488527 0.000000 4 C 2.893455 2.514531 1.487964 0.000000 5 C 2.422621 2.755237 2.504192 1.477828 0.000000 6 C 1.412079 2.401354 2.861933 2.485159 1.388022 7 H 4.007985 2.721079 2.135365 3.496011 4.638141 8 H 1.085437 2.159971 3.464886 3.976859 3.402139 9 H 2.165712 1.091540 2.212014 3.486954 3.831180 10 C 3.650004 2.458562 1.339871 2.498266 3.768183 11 C 4.223031 3.776630 2.491353 1.341396 2.460209 12 H 3.412422 3.844168 3.485210 2.194302 1.091711 13 H 2.167304 3.388073 3.949652 3.463775 2.157101 14 H 4.876601 4.648989 3.489660 2.135073 2.730801 15 H 4.921213 4.232052 2.778949 2.137697 3.465639 16 H 4.567658 3.467986 2.136354 2.789609 4.228354 17 S 3.068253 2.955611 3.111483 2.759445 2.305101 18 O 2.530392 1.943725 2.466967 2.882737 2.871626 19 O 3.703431 4.020527 4.408435 3.903077 2.980022 6 7 8 9 10 6 C 0.000000 7 H 4.816953 0.000000 8 H 2.170821 4.671806 0.000000 9 H 3.398180 2.512334 2.516472 0.000000 10 C 4.172529 1.080832 4.503243 2.692816 0.000000 11 C 3.678539 4.056820 5.302060 4.662409 2.976625 12 H 2.151581 5.607501 4.303351 4.914510 4.666427 13 H 1.091967 5.873347 2.492554 4.299197 5.250164 14 H 4.053580 5.135656 5.935862 5.602245 4.055184 15 H 4.591647 3.775246 5.986244 4.955463 2.746891 16 H 4.873893 1.803253 5.479523 3.771515 1.081176 17 S 2.754175 4.861536 3.842550 3.641427 4.222922 18 O 2.935844 3.790511 3.216647 2.318761 3.416975 19 O 3.149998 6.217916 4.230193 4.684533 5.598433 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538205 2.485204 0.000000 14 H 1.079286 2.487019 4.726492 0.000000 15 H 1.079300 3.749711 5.513116 1.799092 0.000000 16 H 2.750075 4.961338 5.933935 3.775061 2.149280 17 S 3.650067 2.784653 3.413894 4.030394 4.410708 18 O 3.973359 3.723373 3.790417 4.670631 4.515166 19 O 4.746597 3.108402 3.363559 4.890399 5.622348 16 17 18 19 16 H 0.000000 17 S 4.820233 0.000000 18 O 4.231263 1.471494 0.000000 19 O 6.210532 1.429682 2.614479 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588422 0.9422335 0.8590091 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27314 -0.14401 0.35313 0.16290 2 1PX 0.00171 0.03622 0.02180 0.02675 -0.07560 3 1PY 0.04797 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02355 0.05760 0.00838 0.00737 -0.09754 5 2 C 1S 0.08924 -0.31021 -0.14156 0.10934 0.37108 6 1PX 0.02673 -0.01369 0.03190 0.12449 -0.05112 7 1PY 0.03927 -0.09045 -0.02804 -0.04169 0.01022 8 1PZ 0.01721 -0.04569 -0.04842 0.11697 -0.00384 9 3 C 1S 0.07716 -0.33123 -0.20275 -0.31858 0.28879 10 1PX 0.03658 -0.05967 0.00519 0.13757 -0.07031 11 1PY 0.00483 -0.00399 -0.01203 -0.08998 -0.19272 12 1PZ 0.01453 -0.03318 -0.02214 0.06773 -0.07197 13 4 C 1S 0.09589 -0.31218 -0.20570 -0.29255 -0.33515 14 1PX 0.03571 -0.02283 0.00693 0.14014 -0.05901 15 1PY -0.02632 0.06634 0.01798 -0.06307 -0.17929 16 1PZ 0.00354 -0.00079 -0.00965 0.08624 -0.06567 17 5 C 1S 0.14401 -0.26342 -0.17425 0.14106 -0.34807 18 1PX 0.01457 0.06248 0.03113 0.09306 0.05650 19 1PY -0.04761 0.08562 0.03550 -0.13503 -0.03349 20 1PZ -0.03496 0.02213 -0.00340 0.08530 0.01380 21 6 C 1S 0.13046 -0.26548 -0.16747 0.38709 -0.13406 22 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 23 1PY 0.01379 0.00094 -0.01110 -0.04453 -0.13034 24 1PZ -0.05633 0.08340 0.03587 -0.05445 0.00743 25 7 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 26 8 H 1S 0.02615 -0.07595 -0.04269 0.13014 0.06585 27 9 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17205 28 10 C 1S 0.01832 -0.14986 -0.12290 -0.34720 0.30610 29 1PX 0.01550 -0.07823 -0.04868 -0.08864 0.09072 30 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 31 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 32 11 C 1S 0.02724 -0.13590 -0.11834 -0.31357 -0.33671 33 1PX 0.01406 -0.03615 -0.02340 -0.02108 -0.08534 34 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 35 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03918 36 12 H 1S 0.04678 -0.07390 -0.06399 0.03668 -0.16196 37 13 H 1S 0.03843 -0.07348 -0.05425 0.14774 -0.05682 38 14 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 39 15 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 40 16 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 41 17 S 1S 0.60943 0.10616 0.10004 -0.04458 -0.02019 42 1PX 0.12717 0.26906 -0.26940 -0.00180 0.05262 43 1PY -0.16398 0.07767 -0.24162 0.01686 -0.02017 44 1PZ 0.06218 0.02621 -0.14683 0.04498 -0.02511 45 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 46 1D+1 0.04296 0.02580 -0.00206 -0.00744 0.00662 47 1D-1 0.02214 -0.00053 0.02333 -0.00652 -0.00421 48 1D+2 0.03780 0.04198 -0.05626 -0.00152 0.00712 49 1D-2 0.05141 -0.00478 0.04213 -0.00734 0.00320 50 18 O 1S 0.38057 -0.21637 0.61729 -0.07582 0.03552 51 1PX 0.12130 0.03938 0.10596 -0.01916 -0.03750 52 1PY 0.16580 -0.03561 0.17024 -0.03688 -0.03339 53 1PZ 0.08653 -0.05816 0.03298 0.02403 0.02382 54 19 O 1S 0.46273 0.40686 -0.38586 -0.02776 0.07630 55 1PX -0.25083 -0.14053 0.09902 0.01003 -0.00909 56 1PY -0.04848 -0.00708 -0.02096 0.00249 -0.00684 57 1PZ -0.07111 -0.05442 0.01867 0.01521 -0.01369 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25403 0.31614 -0.10319 0.12719 -0.23287 2 1PX 0.10199 0.13683 -0.08781 -0.03481 -0.00723 3 1PY 0.12112 0.02041 -0.09788 -0.09383 0.15079 4 1PZ 0.15135 0.15802 -0.14987 -0.04463 0.01537 5 2 C 1S -0.33719 -0.19082 0.25700 0.01061 0.12450 6 1PX -0.09979 0.10036 -0.00880 0.02735 -0.19030 7 1PY 0.07611 -0.08589 -0.18248 -0.07813 0.11420 8 1PZ -0.08854 0.09586 -0.09866 0.12712 -0.14078 9 3 C 1S 0.11432 -0.15251 -0.23521 -0.09447 0.19070 10 1PX -0.19108 -0.21737 -0.07344 -0.05182 0.08652 11 1PY 0.01449 0.05181 -0.27497 -0.00482 -0.16361 12 1PZ -0.09951 -0.09087 -0.11061 -0.01139 -0.00704 13 4 C 1S -0.13669 -0.13257 -0.22260 -0.01157 -0.20530 14 1PX 0.08548 -0.19024 0.12506 0.08292 -0.15204 15 1PY -0.14357 0.18824 0.25553 0.04218 -0.01517 16 1PZ 0.03765 -0.06498 0.12045 0.01197 -0.10743 17 5 C 1S 0.27441 -0.24972 0.27639 0.03124 -0.13711 18 1PX 0.11086 0.08293 0.11752 0.00702 0.19287 19 1PY -0.09736 -0.06289 0.14265 0.07562 -0.14519 20 1PZ 0.10494 0.08882 0.10141 -0.12674 0.12194 21 6 C 1S 0.29101 0.27480 -0.05394 -0.15729 0.20193 22 1PX 0.03889 0.05563 0.02951 -0.02267 0.10864 23 1PY 0.18128 -0.22787 0.22440 -0.04583 0.08966 24 1PZ 0.02153 0.06789 -0.00054 -0.07957 0.08438 25 7 H 1S 0.16220 0.12232 0.18649 0.08053 -0.14874 26 8 H 1S -0.12287 0.19089 -0.04570 0.08856 -0.18386 27 9 H 1S -0.14887 -0.08232 0.24117 -0.00360 0.06487 28 10 C 1S 0.36803 0.26027 0.17629 0.10776 -0.22133 29 1PX 0.01916 -0.08249 -0.11021 -0.07724 0.20030 30 1PY 0.00186 0.03998 -0.12432 -0.01262 -0.03574 31 1PZ 0.01034 -0.03102 -0.08885 -0.03644 0.08849 32 11 C 1S -0.31826 0.32233 0.18887 -0.03281 0.23913 33 1PX -0.02456 -0.07423 0.01266 0.03136 -0.14367 34 1PY 0.02426 0.04530 0.17896 0.01053 0.16595 35 1PZ -0.00798 -0.03196 0.03871 0.00528 -0.06509 36 12 H 1S 0.11843 -0.10621 0.24489 0.03027 -0.06848 37 13 H 1S 0.15102 0.17472 -0.01381 -0.11609 0.17399 38 14 H 1S -0.14102 0.15069 0.19036 -0.00355 0.15956 39 15 H 1S -0.12579 0.20263 0.08857 -0.02815 0.20767 40 16 H 1S 0.15700 0.17644 0.08390 0.07624 -0.19597 41 17 S 1S 0.03619 -0.02964 -0.05050 0.48304 0.18341 42 1PX -0.03571 0.03717 0.00154 -0.07596 -0.00604 43 1PY 0.00525 -0.05083 0.02051 0.04412 0.00632 44 1PZ 0.02392 -0.05017 0.04849 0.00853 -0.00186 45 1D 0 0.00806 -0.00297 0.00463 0.00742 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 49 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.03825 0.04949 0.10108 -0.46682 -0.17059 51 1PX 0.03849 0.07466 -0.06048 0.15652 0.00897 52 1PY 0.04799 0.00619 -0.09044 0.24144 0.09266 53 1PZ -0.03251 -0.03576 0.01852 0.06526 0.03340 54 19 O 1S -0.07645 0.00481 0.03296 -0.46373 -0.18797 55 1PX -0.00414 0.01110 0.01150 -0.22391 -0.10926 56 1PY 0.00240 -0.01337 0.00990 -0.00804 -0.01131 57 1PZ 0.01257 -0.01124 0.02395 -0.05707 -0.02904 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05228 -0.06459 0.17648 0.04285 -0.02842 2 1PX -0.12415 -0.04548 -0.05916 0.27180 0.00263 3 1PY 0.30013 -0.15690 -0.19117 -0.01468 -0.09602 4 1PZ -0.18093 -0.22290 -0.01409 0.05138 -0.02318 5 2 C 1S -0.01957 0.09425 -0.12937 -0.10208 0.04283 6 1PX 0.13305 0.20467 0.04226 0.13316 -0.05149 7 1PY 0.20435 -0.23605 0.06840 0.13849 0.00176 8 1PZ 0.13774 -0.01715 0.23058 -0.21467 0.02404 9 3 C 1S -0.10337 -0.06989 0.18693 0.04999 -0.00996 10 1PX 0.12876 -0.01815 -0.19212 0.06233 0.10227 11 1PY 0.02651 0.31614 0.04837 0.01712 -0.00394 12 1PZ 0.08540 0.01136 -0.01156 -0.18025 0.00390 13 4 C 1S -0.09973 0.02630 -0.20385 -0.05282 0.00964 14 1PX 0.05171 -0.22608 0.00367 0.13468 0.01237 15 1PY -0.13610 -0.09887 -0.15463 -0.00290 0.00254 16 1PZ 0.01241 -0.17701 0.01706 -0.14163 -0.10041 17 5 C 1S -0.02102 0.01762 0.19871 -0.00593 -0.02199 18 1PX -0.04027 0.23081 0.13737 0.13695 0.08570 19 1PY -0.28381 -0.08689 0.15127 0.12917 0.05505 20 1PZ -0.06884 0.11491 0.11213 -0.24816 -0.05032 21 6 C 1S -0.03603 0.01090 -0.17095 -0.06871 -0.00835 22 1PX -0.21683 0.13293 -0.10668 0.15190 0.15643 23 1PY 0.05261 0.25668 0.10038 -0.18458 0.02354 24 1PZ -0.29296 0.01508 -0.11508 -0.09950 0.09058 25 7 H 1S 0.09854 -0.15638 -0.23349 -0.02043 0.05793 26 8 H 1S -0.25815 -0.00501 0.17975 0.10781 0.03728 27 9 H 1S -0.18363 0.15489 -0.20179 -0.06602 0.01287 28 10 C 1S 0.08661 -0.01816 -0.04832 0.00248 -0.00424 29 1PX -0.24746 -0.10953 0.25775 0.10771 -0.06995 30 1PY 0.03873 0.31738 0.16774 0.01316 -0.04040 31 1PZ -0.11406 -0.00911 0.20691 -0.04931 -0.07084 32 11 C 1S 0.09136 -0.04693 0.03384 0.00579 0.00102 33 1PX -0.17095 -0.19047 -0.18134 0.03862 -0.00438 34 1PY 0.19106 -0.22791 0.26189 0.11643 -0.03612 35 1PZ -0.06952 -0.16656 -0.04592 -0.06553 -0.06933 36 12 H 1S -0.18852 0.03496 0.24721 0.05808 0.03004 37 13 H 1S -0.25732 0.07061 -0.19348 -0.01354 0.12130 38 14 H 1S 0.09571 -0.22942 0.12367 0.06461 -0.03880 39 15 H 1S 0.18205 0.12993 0.15269 0.01090 0.02445 40 16 H 1S 0.18336 0.20043 -0.06812 -0.03354 0.01865 41 17 S 1S -0.04480 0.02690 -0.06440 0.04707 -0.02765 42 1PX -0.04500 0.01622 -0.01315 -0.13920 -0.32969 43 1PY -0.02536 0.01394 -0.03441 0.16466 -0.18632 44 1PZ 0.08927 0.11883 -0.03180 0.37491 0.03905 45 1D 0 -0.00048 0.00586 0.00422 0.01049 0.00125 46 1D+1 -0.00697 -0.00233 0.00041 0.00455 -0.00197 47 1D-1 -0.01288 -0.01430 0.01518 -0.03003 0.01069 48 1D+2 0.00107 0.00136 -0.01899 0.02439 -0.05891 49 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03260 50 18 O 1S -0.02231 0.02096 0.01655 0.08212 -0.25923 51 1PX -0.04839 -0.04887 0.10780 -0.35964 0.10650 52 1PY 0.00072 -0.11720 0.04661 -0.12870 0.44953 53 1PZ 0.12382 0.10717 -0.06732 0.28539 0.21361 54 19 O 1S 0.05702 -0.07681 0.07428 -0.02910 0.33211 55 1PX 0.03922 -0.09272 0.09428 -0.14361 0.45355 56 1PY -0.01047 -0.00731 -0.00011 0.10517 -0.06837 57 1PZ 0.05967 0.04835 0.02198 0.25003 0.28071 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00162 0.04564 0.04400 -0.04626 -0.00805 2 1PX 0.01800 -0.18593 -0.02098 -0.06422 -0.13068 3 1PY -0.16150 0.18998 0.10873 0.18227 -0.31297 4 1PZ 0.15013 -0.16339 -0.00469 -0.10073 -0.19562 5 2 C 1S 0.02771 0.05373 -0.02173 0.08925 -0.05842 6 1PX -0.11916 0.07943 0.02065 0.07230 0.14875 7 1PY 0.04979 0.35216 -0.11327 -0.08448 0.02901 8 1PZ -0.06485 0.27603 -0.00857 -0.00068 0.21464 9 3 C 1S 0.02460 0.02875 -0.07792 -0.00652 0.04392 10 1PX 0.28655 0.10852 -0.15776 -0.12179 -0.02606 11 1PY 0.06488 -0.10044 -0.03854 0.05880 0.11786 12 1PZ 0.11770 0.08706 -0.18287 -0.08081 0.07488 13 4 C 1S 0.01059 -0.04800 -0.03312 -0.04107 0.04611 14 1PX 0.12800 -0.17910 -0.06582 0.10304 -0.08193 15 1PY -0.27214 0.16230 0.21250 0.05916 -0.08447 16 1PZ -0.01758 -0.09129 -0.10240 0.04510 -0.01963 17 5 C 1S 0.03439 -0.06152 0.02827 -0.07225 -0.08708 18 1PX -0.07738 0.21602 0.10958 -0.07344 0.03748 19 1PY 0.09729 0.37084 -0.15709 0.03655 -0.28050 20 1PZ -0.03844 0.14279 0.00398 -0.05823 0.05392 21 6 C 1S -0.01960 -0.02958 0.03580 0.06212 0.00076 22 1PX 0.05705 0.10384 -0.16386 0.04347 0.13685 23 1PY -0.02881 -0.10249 0.04092 -0.09809 0.33607 24 1PZ 0.18675 0.13968 -0.23072 0.07256 0.11168 25 7 H 1S 0.05181 0.04936 -0.01139 -0.33563 0.15498 26 8 H 1S 0.13706 -0.17907 -0.05159 -0.18173 0.11094 27 9 H 1S 0.02999 -0.30705 0.05820 0.08034 -0.16102 28 10 C 1S -0.00956 0.01146 -0.00634 0.03471 0.03104 29 1PX -0.26270 -0.11225 0.19404 0.02281 0.02242 30 1PY 0.07600 -0.02647 -0.07408 0.50515 -0.22502 31 1PZ -0.14352 -0.03228 0.02708 0.10726 0.00593 32 11 C 1S -0.00806 -0.01150 0.02047 -0.03596 0.02598 33 1PX -0.20069 0.08108 0.00469 0.29584 0.23049 34 1PY 0.20167 -0.20164 -0.24699 0.21331 0.16062 35 1PZ -0.11680 0.00765 -0.10491 0.20594 0.20225 36 12 H 1S 0.05108 0.28634 -0.05478 -0.04177 -0.19689 37 13 H 1S 0.11860 0.11303 -0.19427 0.09815 0.13395 38 14 H 1S 0.04630 -0.10207 -0.17287 0.23812 0.22669 39 15 H 1S 0.18195 -0.07462 0.01971 -0.23976 -0.20810 40 16 H 1S 0.18067 0.04713 -0.13334 0.25358 -0.13949 41 17 S 1S 0.08383 0.00286 0.10271 0.04550 0.01759 42 1PX -0.05174 0.02269 -0.18422 -0.07603 -0.04469 43 1PY 0.26130 0.09157 0.29526 0.06937 0.12615 44 1PZ -0.22076 -0.02567 -0.15109 -0.07978 0.05253 45 1D 0 -0.00458 -0.00825 0.00582 -0.00754 0.00091 46 1D+1 0.00502 0.01032 0.00525 -0.00599 0.02156 47 1D-1 0.02487 0.00604 0.03028 0.00415 0.00906 48 1D+2 0.04146 0.01007 0.01764 0.00296 0.00732 49 1D-2 0.03846 0.02299 0.06941 0.02535 0.04157 50 18 O 1S 0.06356 0.05262 0.02826 -0.03302 0.05503 51 1PX -0.22420 -0.07825 -0.23841 -0.07236 -0.09802 52 1PY 0.13558 0.00696 0.23939 0.11092 0.02664 53 1PZ -0.27247 -0.00758 -0.20854 0.00309 -0.00486 54 19 O 1S 0.02676 -0.03044 0.11474 0.05546 -0.00252 55 1PX 0.02021 -0.06209 0.13243 0.08933 -0.07646 56 1PY 0.26610 0.11169 0.40078 0.11168 0.21149 57 1PZ -0.18382 -0.03847 -0.05281 -0.04784 0.08936 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01659 0.03309 -0.01373 -0.00816 -0.02314 2 1PX -0.16427 0.11136 0.03275 0.17029 0.08428 3 1PY 0.01767 -0.17165 -0.15083 0.14035 -0.12218 4 1PZ 0.17268 0.23345 -0.01225 0.07369 -0.00269 5 2 C 1S 0.01861 0.00832 -0.01039 -0.01934 0.02811 6 1PX -0.22926 -0.22334 0.09532 0.02498 -0.14670 7 1PY -0.07385 0.19451 0.17706 -0.14008 0.15674 8 1PZ 0.09935 -0.14943 -0.05793 -0.18028 0.01835 9 3 C 1S -0.03135 0.05274 -0.03860 0.04117 0.02719 10 1PX -0.14689 0.22131 -0.10172 -0.01007 0.06745 11 1PY -0.13919 -0.14696 -0.21142 0.20092 -0.22950 12 1PZ 0.24746 0.04126 -0.00749 0.22762 0.02713 13 4 C 1S -0.00347 -0.06103 -0.02316 0.01051 -0.01264 14 1PX -0.05324 -0.22186 -0.00740 -0.30719 0.14570 15 1PY 0.01717 0.13858 0.11374 -0.20498 0.14894 16 1PZ 0.22577 -0.05527 0.34612 0.08141 -0.10385 17 5 C 1S -0.02549 -0.01041 0.01147 -0.02921 0.02885 18 1PX -0.11625 0.19265 -0.28639 0.12628 0.08765 19 1PY 0.00861 -0.15039 -0.05495 0.13177 -0.13108 20 1PZ -0.01420 0.23235 0.11800 0.18631 -0.19447 21 6 C 1S 0.00335 -0.02447 -0.01579 -0.00670 -0.00552 22 1PX -0.09081 -0.17835 -0.05475 -0.09655 0.15385 23 1PY -0.05903 0.15368 0.09923 -0.12719 0.08294 24 1PZ 0.11430 -0.17849 0.17024 -0.11666 -0.10194 25 7 H 1S -0.07603 -0.08550 -0.09459 0.11519 -0.08893 26 8 H 1S -0.02148 0.23323 0.10513 -0.03245 0.09922 27 9 H 1S 0.04743 -0.03018 -0.12597 0.17301 -0.08586 28 10 C 1S -0.01281 -0.03017 0.01878 -0.02451 -0.00803 29 1PX -0.11729 -0.18503 0.03996 -0.12661 -0.06963 30 1PY 0.06072 0.20052 0.07734 -0.14509 0.12028 31 1PZ 0.20556 -0.08168 0.10991 0.05917 0.03007 32 11 C 1S -0.00365 0.03443 0.00680 -0.01292 0.02261 33 1PX -0.14829 0.21691 -0.21822 -0.02455 0.09520 34 1PY -0.07691 -0.10012 -0.14758 0.07611 -0.06305 35 1PZ 0.07569 0.16217 0.10301 0.25382 -0.14608 36 12 H 1S -0.04347 0.01118 -0.09549 0.17323 -0.10487 37 13 H 1S 0.02469 -0.22903 0.06619 -0.13655 0.01962 38 14 H 1S -0.07167 0.05592 -0.13224 0.12505 -0.05571 39 15 H 1S 0.06482 -0.18834 0.10588 -0.09898 0.01209 40 16 H 1S 0.06704 0.19852 0.03569 -0.05655 0.10904 41 17 S 1S -0.00034 -0.02419 -0.00770 0.01853 0.01462 42 1PX -0.08398 0.00690 -0.01351 -0.00768 0.05706 43 1PY 0.08778 -0.05939 -0.01146 0.02803 0.05110 44 1PZ 0.26138 0.01896 -0.00827 -0.01235 0.00143 45 1D 0 0.03520 0.00557 -0.07834 -0.03924 0.00203 46 1D+1 0.09483 0.03188 -0.03702 -0.04235 -0.08300 47 1D-1 0.04237 -0.00489 -0.04465 -0.00128 0.01798 48 1D+2 -0.03778 0.03648 0.04199 -0.06032 -0.12032 49 1D-2 0.04588 -0.01064 0.07402 0.08347 0.02495 50 18 O 1S 0.07924 -0.01235 -0.03829 -0.03219 0.02409 51 1PX 0.06040 -0.14752 -0.23929 0.16589 0.50331 52 1PY 0.03348 0.10882 0.10369 -0.03834 -0.31741 53 1PZ -0.09656 -0.05492 0.49328 0.32770 0.10538 54 19 O 1S -0.00618 -0.01331 -0.00307 0.01765 0.00451 55 1PX -0.22312 -0.06753 0.02109 0.10209 0.15612 56 1PY 0.23775 -0.17098 0.08899 0.37025 0.41933 57 1PZ 0.57808 0.05366 -0.28824 -0.11548 -0.10704 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 -0.03286 1 1 C 1S -0.02716 0.00626 0.00963 -0.00444 0.01204 2 1PX 0.23847 0.28982 -0.20261 0.32532 -0.11299 3 1PY -0.00424 0.00759 -0.01911 0.01166 -0.02109 4 1PZ -0.16387 -0.26975 0.15341 -0.21626 0.06021 5 2 C 1S 0.00235 0.04388 -0.01613 0.02653 0.04213 6 1PX 0.00510 0.15042 0.01295 0.25359 0.33074 7 1PY 0.03032 0.12665 0.02726 0.12241 0.14059 8 1PZ -0.01553 -0.10210 0.00939 -0.20628 -0.26741 9 3 C 1S -0.00203 0.02545 -0.00485 0.02126 -0.00281 10 1PX -0.18963 0.16618 0.02855 -0.04833 0.10966 11 1PY -0.12473 -0.01965 0.02629 -0.04649 0.03813 12 1PZ 0.36813 -0.25680 -0.06803 0.12520 -0.21105 13 4 C 1S 0.00407 0.00438 -0.02515 -0.00840 -0.02708 14 1PX -0.07643 -0.12526 -0.10437 0.09852 0.09481 15 1PY 0.00232 -0.02161 -0.01023 0.03425 0.05024 16 1PZ 0.16247 0.32166 0.07684 -0.12503 -0.19327 17 5 C 1S 0.02340 -0.00226 -0.02826 -0.04657 0.04386 18 1PX 0.17692 -0.09602 0.01040 -0.27320 0.19390 19 1PY -0.03526 0.01735 -0.01059 0.03993 -0.02810 20 1PZ -0.27050 0.05423 0.02425 0.37130 -0.25899 21 6 C 1S -0.01936 -0.02060 -0.00223 0.00710 0.00272 22 1PX 0.33608 0.17885 -0.17546 -0.15417 -0.28709 23 1PY -0.03385 -0.00339 0.00952 0.04803 0.03652 24 1PZ -0.23995 -0.11578 0.16473 0.09640 0.26215 25 7 H 1S -0.01326 -0.01356 0.00613 -0.00081 -0.00038 26 8 H 1S 0.01003 0.00809 0.00531 0.03238 0.01934 27 9 H 1S -0.01317 -0.04755 -0.03208 -0.01845 -0.00632 28 10 C 1S -0.00113 0.00307 0.00011 0.00835 0.01464 29 1PX -0.19002 0.16190 0.05456 -0.13010 -0.17690 30 1PY -0.06723 0.08588 0.01605 -0.06045 -0.08561 31 1PZ 0.36774 -0.31569 -0.10697 0.27312 0.38522 32 11 C 1S 0.00978 -0.00373 0.00223 -0.00387 0.01030 33 1PX -0.08802 -0.23709 -0.07733 0.18764 -0.18757 34 1PY -0.05144 -0.07341 -0.03037 0.05884 -0.06929 35 1PZ 0.14008 0.33393 0.15346 -0.32728 0.31614 36 12 H 1S -0.03307 -0.00616 -0.01174 0.02067 -0.01247 37 13 H 1S 0.03074 0.01869 0.00493 -0.03292 0.01409 38 14 H 1S -0.01428 -0.02063 0.00722 -0.01019 0.00153 39 15 H 1S 0.00537 0.02335 -0.01419 0.00996 -0.00754 40 16 H 1S 0.01183 0.01776 -0.00633 0.00033 -0.00508 41 17 S 1S 0.09160 0.02314 0.45264 0.16275 -0.06646 42 1PX -0.06940 0.03846 -0.16476 0.00609 0.00289 43 1PY 0.06645 -0.02243 0.25296 0.04398 -0.15603 44 1PZ -0.03861 -0.11476 -0.01617 -0.21845 0.01987 45 1D 0 0.04440 0.04608 0.10755 0.04858 0.00933 46 1D+1 -0.04259 0.05035 -0.13089 0.03344 0.00944 47 1D-1 -0.01982 0.04052 -0.08894 -0.01628 0.05599 48 1D+2 0.02745 -0.04765 -0.10948 -0.05414 0.01736 49 1D-2 -0.08849 -0.00017 -0.20633 -0.04706 0.01081 50 18 O 1S 0.01297 -0.05354 0.00989 -0.06416 -0.07076 51 1PX -0.18048 0.18605 -0.04151 0.02262 0.10812 52 1PY -0.02104 0.02010 -0.44178 -0.07643 0.03101 53 1PZ -0.21409 -0.27386 0.02026 -0.05896 -0.16522 54 19 O 1S 0.02411 0.00189 0.02341 0.00366 0.00988 55 1PX 0.15884 -0.03185 0.41065 0.03010 -0.03779 56 1PY -0.23934 0.10417 -0.19566 -0.00202 0.06866 57 1PZ -0.11790 0.24497 0.10671 0.28588 -0.02931 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01497 0.02436 0.04754 0.07910 1 1 C 1S -0.01069 -0.01253 -0.02669 0.02756 -0.00700 2 1PX 0.21648 0.24560 0.04673 -0.25824 0.21639 3 1PY 0.00683 0.01761 -0.00766 -0.01300 -0.00923 4 1PZ -0.18433 -0.18307 -0.00189 0.17671 -0.22427 5 2 C 1S 0.00149 -0.01554 0.03784 0.03064 -0.03305 6 1PX -0.01199 -0.15012 0.23536 0.20198 -0.24015 7 1PY -0.01286 -0.08341 0.09666 0.10258 -0.11869 8 1PZ 0.02181 0.13755 -0.17674 -0.19136 0.18593 9 3 C 1S 0.02056 0.02164 0.00007 -0.00109 0.01139 10 1PX -0.01064 0.02419 -0.19762 0.12826 0.17405 11 1PY -0.03737 -0.03788 -0.08848 0.06881 0.03163 12 1PZ 0.05959 -0.00723 0.38396 -0.24267 -0.34153 13 4 C 1S -0.03112 -0.00796 -0.03107 -0.01466 -0.00524 14 1PX -0.08209 0.10620 -0.14685 -0.22309 -0.22252 15 1PY -0.00678 0.02818 -0.03001 -0.04766 -0.08126 16 1PZ 0.03867 -0.22941 0.19333 0.38038 0.26096 17 5 C 1S -0.03991 -0.01203 0.06721 -0.00413 0.06525 18 1PX -0.09439 -0.00949 0.26548 -0.02976 0.13531 19 1PY 0.02174 -0.00099 -0.04506 -0.00902 -0.03439 20 1PZ 0.10953 0.01650 -0.34928 0.04944 -0.23765 21 6 C 1S -0.01540 0.03154 -0.00714 -0.03120 0.01441 22 1PX -0.19736 -0.14845 -0.27205 0.19200 -0.22998 23 1PY -0.01758 0.01730 0.01576 -0.02378 -0.03698 24 1PZ 0.19302 0.10551 0.25259 -0.14332 0.18404 25 7 H 1S -0.00165 -0.00632 0.00275 0.00364 -0.00913 26 8 H 1S -0.00043 -0.00203 0.02566 -0.00095 -0.01380 27 9 H 1S 0.00150 0.00231 0.01606 0.01218 -0.03457 28 10 C 1S -0.00767 -0.01084 0.00802 0.00773 -0.01953 29 1PX 0.03076 -0.01827 0.19704 -0.09488 -0.13232 30 1PY 0.01789 -0.00316 0.08250 -0.04378 -0.05216 31 1PZ -0.08613 0.00476 -0.36331 0.20237 0.19943 32 11 C 1S 0.00318 -0.00166 0.02034 0.00043 0.00945 33 1PX 0.05768 -0.13731 0.13982 0.18060 0.12119 34 1PY 0.01172 -0.04105 0.01462 0.05435 0.02349 35 1PZ -0.08577 0.22068 -0.19788 -0.29085 -0.18837 36 12 H 1S -0.01232 -0.00695 -0.00675 -0.01113 0.00688 37 13 H 1S -0.00598 -0.01623 0.01665 0.01627 0.01437 38 14 H 1S 0.00234 0.00554 -0.00051 -0.00634 0.01104 39 15 H 1S -0.00844 -0.00364 -0.00963 0.00163 -0.01425 40 16 H 1S 0.00612 0.01148 -0.00506 -0.00631 0.01254 41 17 S 1S 0.03831 -0.14866 -0.08500 -0.08789 0.00622 42 1PX -0.20580 -0.28618 -0.01812 -0.25756 0.35748 43 1PY -0.08395 0.53695 0.06219 0.28519 0.10936 44 1PZ 0.68935 -0.07580 -0.17255 0.07522 -0.01417 45 1D 0 -0.02055 -0.13318 -0.01110 -0.08232 0.03248 46 1D+1 -0.04793 0.08823 0.03379 0.07175 -0.06659 47 1D-1 0.05798 0.01629 0.03351 0.04772 0.00218 48 1D+2 0.01853 0.03474 0.01904 0.01819 -0.12421 49 1D-2 -0.01575 0.02776 0.02325 0.02573 0.04207 50 18 O 1S -0.00202 0.10906 -0.01229 0.01829 0.08651 51 1PX 0.07011 0.27409 0.08416 0.26094 -0.07293 52 1PY 0.03055 0.04526 0.05278 0.04351 0.12721 53 1PZ -0.33398 0.16348 0.01813 -0.03805 0.10237 54 19 O 1S -0.00554 0.09098 0.02843 0.06669 -0.09147 55 1PX 0.13167 -0.20699 -0.09428 -0.11519 0.14186 56 1PY 0.05236 -0.29629 -0.05171 -0.15230 -0.03519 57 1PZ -0.33708 -0.06302 0.04229 -0.10600 0.09585 36 37 38 39 40 V V V V V Eigenvalues -- 0.09706 0.13078 0.13465 0.14825 0.16324 1 1 C 1S 0.01543 -0.00608 0.00293 0.04215 0.12094 2 1PX -0.10834 0.02457 0.11132 0.11309 0.21530 3 1PY 0.01320 0.07635 0.06882 0.15286 0.37861 4 1PZ 0.10439 -0.03874 0.07383 0.08042 0.31449 5 2 C 1S 0.03033 0.24025 -0.03820 0.25455 -0.01384 6 1PX 0.18807 -0.28911 0.03833 -0.16086 0.18270 7 1PY 0.08800 0.37293 -0.03665 0.24559 -0.05073 8 1PZ -0.14825 -0.06444 0.15554 0.00766 0.24206 9 3 C 1S 0.01255 -0.10047 0.24998 -0.39805 -0.00116 10 1PX -0.05146 -0.24341 0.25787 -0.22755 0.08337 11 1PY 0.01131 0.50769 0.35483 0.04045 -0.17091 12 1PZ 0.15093 -0.02207 0.15504 -0.13784 -0.03504 13 4 C 1S 0.01059 -0.19842 -0.11523 0.40097 0.01025 14 1PX 0.14028 -0.16674 0.37425 0.20521 -0.17684 15 1PY 0.05797 0.25050 0.35528 -0.23376 -0.05006 16 1PZ -0.10494 -0.06588 0.33844 0.10592 -0.07548 17 5 C 1S -0.03533 0.10202 -0.10543 -0.14578 -0.01378 18 1PX -0.04031 -0.22513 0.27514 0.34647 -0.12170 19 1PY 0.01569 0.10622 0.03969 -0.07881 0.26625 20 1PZ 0.08919 -0.17209 0.12322 0.21285 -0.14841 21 6 C 1S -0.00517 0.00603 -0.00642 -0.11462 -0.10071 22 1PX 0.08638 -0.03341 0.01533 0.08625 0.10313 23 1PY 0.03283 0.13883 0.07446 0.05457 0.56052 24 1PZ -0.06805 -0.04661 0.10128 0.17996 0.07227 25 7 H 1S 0.01133 0.12563 0.13601 -0.05529 -0.05356 26 8 H 1S 0.01102 0.14702 -0.01789 0.05722 0.05660 27 9 H 1S 0.04579 0.03756 0.13329 -0.03636 0.15872 28 10 C 1S 0.01403 -0.03809 0.02441 0.09154 0.01677 29 1PX 0.05677 -0.09049 0.08114 0.04539 0.02889 30 1PY 0.02198 0.08560 0.05543 0.00486 -0.04473 31 1PZ -0.06351 -0.02413 0.08033 0.03677 0.02203 32 11 C 1S -0.00536 -0.05080 0.02318 -0.05984 -0.02487 33 1PX -0.05224 -0.07511 0.08247 0.00252 -0.03976 34 1PY -0.00585 0.10595 0.04128 0.02380 0.02497 35 1PZ 0.08586 -0.02475 0.03975 -0.00529 -0.03966 36 12 H 1S -0.03123 -0.05720 -0.15499 -0.02117 -0.16137 37 13 H 1S -0.01062 0.08190 -0.11597 -0.13936 -0.04164 38 14 H 1S -0.01444 -0.02327 -0.17778 0.04580 0.04591 39 15 H 1S 0.01588 -0.06712 0.13951 0.07412 -0.05842 40 16 H 1S -0.00782 -0.17103 -0.02049 -0.06581 0.06327 41 17 S 1S -0.01184 -0.00517 0.00398 -0.00051 0.00244 42 1PX 0.50196 -0.00168 -0.02902 -0.01114 0.00184 43 1PY 0.36948 0.00293 -0.02397 0.00342 -0.01077 44 1PZ 0.25184 -0.00468 -0.01046 0.01191 0.00164 45 1D 0 -0.01984 -0.00129 0.00564 -0.00083 0.00152 46 1D+1 -0.05458 -0.00223 0.00281 0.00685 -0.00333 47 1D-1 0.08701 0.00479 -0.01026 0.00519 -0.00017 48 1D+2 -0.26596 -0.00298 0.01717 -0.00191 0.00411 49 1D-2 0.12395 -0.00398 -0.01308 -0.00206 -0.00712 50 18 O 1S 0.13653 0.00068 -0.00374 -0.00040 0.00041 51 1PX 0.09614 0.01384 -0.01709 0.01300 -0.01232 52 1PY 0.33285 -0.00200 -0.02358 -0.00255 -0.00246 53 1PZ -0.00762 -0.00467 0.00685 -0.01130 -0.00050 54 19 O 1S -0.15054 0.00211 0.00777 0.00153 -0.00062 55 1PX 0.26866 -0.00670 -0.01168 0.00043 0.00113 56 1PY -0.14302 -0.00073 0.01013 -0.00202 0.00551 57 1PZ 0.04039 0.00090 -0.00413 -0.00921 0.00046 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20272 0.20750 1 1 C 1S 0.16799 -0.34211 -0.11142 0.14798 -0.19038 2 1PX -0.24137 0.08218 -0.03108 -0.01044 0.01164 3 1PY 0.06168 -0.25678 0.03956 -0.00034 -0.08232 4 1PZ -0.32360 0.14021 -0.06388 -0.03877 0.01531 5 2 C 1S -0.27545 0.32595 -0.09258 -0.09621 -0.15380 6 1PX -0.18482 0.12393 -0.04571 -0.04606 0.13992 7 1PY -0.02450 -0.11752 0.14235 -0.00042 0.31311 8 1PZ -0.28993 0.11881 0.06567 -0.06659 0.29503 9 3 C 1S 0.05602 -0.12243 -0.36936 -0.09401 0.10693 10 1PX -0.05775 0.10853 0.33254 0.16223 -0.15446 11 1PY -0.07236 0.00757 0.05035 -0.03393 -0.01714 12 1PZ -0.02073 0.04270 0.16918 0.09430 -0.10987 13 4 C 1S 0.21098 0.15448 -0.09620 0.32463 0.09789 14 1PX 0.08456 -0.09497 0.01779 -0.23651 -0.02068 15 1PY 0.02163 0.11190 -0.12286 0.38852 0.09667 16 1PZ 0.09359 -0.00576 -0.00470 -0.08870 0.01181 17 5 C 1S -0.33715 -0.19570 -0.15781 0.17380 -0.19807 18 1PX 0.10388 -0.04562 -0.07180 0.07027 -0.06023 19 1PY 0.34928 0.22102 -0.05241 -0.13477 -0.18334 20 1PZ -0.05500 -0.11418 -0.06513 0.08723 -0.07705 21 6 C 1S 0.22640 0.46711 -0.07035 -0.19873 0.11393 22 1PX -0.16940 -0.06818 -0.16035 0.01168 -0.00638 23 1PY 0.29152 0.00727 0.02802 -0.10578 -0.05483 24 1PZ -0.18788 -0.11107 -0.18417 0.04945 -0.00184 25 7 H 1S -0.05439 0.00774 0.09510 -0.05802 -0.23012 26 8 H 1S 0.15354 -0.00721 0.16924 -0.11213 0.07190 27 9 H 1S 0.00696 -0.27683 0.20099 0.03112 0.49549 28 10 C 1S -0.06163 0.10411 0.21604 0.05867 -0.04551 29 1PX -0.05754 0.13015 0.43286 0.19450 -0.16016 30 1PY -0.05562 0.01203 0.05886 -0.10219 -0.19880 31 1PZ -0.05129 0.07327 0.24130 0.07043 -0.11716 32 11 C 1S -0.09588 -0.11790 0.04757 -0.19424 -0.06973 33 1PX 0.00055 -0.08450 0.05310 -0.25053 0.02440 34 1PY 0.11728 0.17396 -0.14493 0.46727 0.14630 35 1PZ 0.00576 -0.03491 0.00574 -0.07212 0.03878 36 12 H 1S -0.05955 0.03656 0.22237 -0.07556 0.34504 37 13 H 1S 0.08476 -0.25379 0.28187 0.10629 -0.08263 38 14 H 1S -0.04252 -0.01893 0.06314 -0.12008 -0.10543 39 15 H 1S 0.09158 -0.01187 0.01019 -0.14456 0.08677 40 16 H 1S 0.05687 0.00146 0.08544 0.17596 0.07071 41 17 S 1S 0.00556 0.00277 -0.00339 -0.00075 -0.00122 42 1PX -0.01795 -0.00273 0.00039 -0.00013 0.00077 43 1PY -0.00688 0.00006 0.00322 -0.00146 -0.00017 44 1PZ 0.00909 0.01258 0.00228 -0.00987 0.00144 45 1D 0 -0.01040 -0.00433 -0.00156 0.00750 0.00340 46 1D+1 0.00887 0.01053 -0.00620 -0.00205 -0.00422 47 1D-1 -0.00541 0.01105 -0.00856 -0.00323 -0.01119 48 1D+2 -0.00002 -0.00613 0.00041 0.00179 0.00319 49 1D-2 -0.00490 -0.00107 -0.00410 0.00241 -0.00278 50 18 O 1S -0.00368 -0.00051 -0.00073 -0.00030 -0.00119 51 1PX -0.00552 0.00489 0.00498 -0.00202 -0.00239 52 1PY -0.00968 0.00414 -0.00518 -0.00013 -0.00076 53 1PZ 0.00966 -0.01268 -0.00545 0.00750 -0.00537 54 19 O 1S 0.00240 -0.00075 -0.00005 0.00120 -0.00035 55 1PX 0.00054 0.00422 -0.00070 -0.00381 0.00048 56 1PY 0.00195 -0.00105 0.00015 0.00038 0.00096 57 1PZ -0.00643 -0.00317 -0.00187 0.00183 -0.00069 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S 0.08135 0.05203 0.13820 -0.04654 -0.05400 2 1PX -0.09530 -0.10268 -0.02187 0.06378 0.02286 3 1PY -0.06614 -0.01408 0.14512 -0.22767 0.08445 4 1PZ -0.13641 -0.14184 -0.01484 0.06266 0.04494 5 2 C 1S -0.25695 -0.06214 0.01156 -0.02860 0.09116 6 1PX -0.01201 -0.11452 -0.05006 0.07361 0.02537 7 1PY 0.13375 0.11624 -0.11218 0.18790 -0.07713 8 1PZ 0.01007 -0.09073 -0.12440 0.14981 0.00319 9 3 C 1S -0.04073 -0.11541 0.00371 -0.02933 0.15429 10 1PX 0.08768 0.04288 -0.02684 -0.14153 -0.09090 11 1PY -0.13236 0.15247 -0.04880 -0.09685 0.09988 12 1PZ 0.02021 0.06842 -0.01340 -0.10232 -0.02900 13 4 C 1S 0.06423 -0.17786 0.00924 0.08711 0.03147 14 1PX -0.01092 -0.03968 -0.09143 -0.06768 0.13640 15 1PY 0.01239 -0.07198 0.03377 -0.06062 0.18635 16 1PZ 0.00412 -0.04013 -0.05173 -0.05273 0.11846 17 5 C 1S 0.00267 0.18731 -0.13624 0.14447 -0.15529 18 1PX -0.00166 -0.05766 -0.15681 0.09270 0.03434 19 1PY 0.01841 0.10411 -0.26244 0.20719 -0.13049 20 1PZ -0.01269 -0.01610 -0.13603 0.08573 -0.00046 21 6 C 1S 0.20684 0.20431 -0.00299 0.02032 -0.07081 22 1PX 0.16371 0.20998 0.17331 -0.12954 -0.04086 23 1PY -0.03249 -0.06875 0.12298 -0.09546 0.03818 24 1PZ 0.18540 0.22360 0.18942 -0.14100 -0.03691 25 7 H 1S 0.28223 -0.20546 0.38948 0.38595 0.07554 26 8 H 1S -0.04162 0.03465 0.02629 -0.18756 0.08503 27 9 H 1S 0.27325 0.06415 -0.15824 0.20809 -0.10969 28 10 C 1S 0.04393 -0.03497 -0.27799 -0.35875 -0.26423 29 1PX -0.01348 0.23394 0.12486 0.09749 0.03704 30 1PY 0.36451 -0.36748 0.16103 0.12247 -0.14589 31 1PZ 0.07462 0.03393 0.09792 0.08133 -0.01274 32 11 C 1S 0.01722 0.00296 -0.10051 -0.20402 -0.20803 33 1PX -0.25692 0.08643 0.18863 0.12393 -0.29589 34 1PY -0.07628 -0.14621 0.12830 -0.02607 -0.25758 35 1PZ -0.17755 0.02755 0.13992 0.07006 -0.23514 36 12 H 1S -0.00831 -0.19412 0.38896 -0.31460 0.17760 37 13 H 1S -0.35675 -0.39871 -0.21249 0.14591 0.08601 38 14 H 1S 0.21233 0.08424 -0.15661 0.11021 0.51865 39 15 H 1S -0.29940 0.05863 0.26807 0.25401 -0.20053 40 16 H 1S -0.27824 0.42173 0.14432 0.20462 0.30180 41 17 S 1S 0.00175 -0.00005 -0.00130 0.00048 -0.00034 42 1PX -0.00026 0.00254 0.00198 -0.00053 -0.00239 43 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 44 1PZ -0.00458 -0.00735 0.00353 -0.00395 0.00585 45 1D 0 -0.00174 -0.00153 -0.00610 0.00530 -0.00058 46 1D+1 -0.00304 -0.00445 -0.00386 0.00268 0.00486 47 1D-1 -0.00506 0.00529 -0.00065 0.00305 -0.00163 48 1D+2 0.00201 -0.00061 -0.00083 -0.00035 -0.00085 49 1D-2 -0.00491 -0.00528 0.00502 -0.00429 0.00361 50 18 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 51 1PX -0.00401 0.00218 0.00238 -0.00059 0.00038 52 1PY -0.00400 -0.00161 0.00142 0.00027 0.00127 53 1PZ 0.00833 0.00618 -0.00035 0.00060 -0.00473 54 19 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 55 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 56 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 57 1PZ 0.00332 0.00538 -0.00043 0.00099 -0.00384 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26996 0.28009 0.28578 1 1 C 1S -0.42298 0.02797 0.00092 -0.00132 0.00532 2 1PX -0.16020 0.04276 0.00394 0.00037 -0.00124 3 1PY 0.34498 -0.08106 -0.00084 0.00176 -0.00318 4 1PZ -0.13275 0.04512 -0.00209 -0.00201 0.00029 5 2 C 1S -0.00070 0.04592 -0.00886 -0.00444 0.00509 6 1PX 0.10029 -0.00693 -0.01682 -0.00563 0.00414 7 1PY -0.09140 0.05925 0.00306 -0.00412 0.00088 8 1PZ 0.08453 0.01656 0.01692 0.00583 -0.01472 9 3 C 1S 0.05601 -0.01205 -0.00166 0.00234 -0.00069 10 1PX -0.02170 -0.12880 0.00354 -0.00054 -0.00042 11 1PY -0.10263 0.02361 0.00278 -0.00124 0.00042 12 1PZ -0.04511 -0.06616 -0.00236 -0.00118 -0.00026 13 4 C 1S 0.05475 -0.02630 -0.00182 0.00406 0.00091 14 1PX -0.03720 0.13241 -0.00054 0.00023 0.00720 15 1PY -0.00476 -0.18001 0.00078 0.00238 -0.00230 16 1PZ -0.03264 0.05183 -0.00054 0.00526 -0.00381 17 5 C 1S 0.16771 -0.09327 0.00056 -0.01602 -0.02206 18 1PX 0.07166 0.02393 0.00105 -0.01320 -0.02568 19 1PY 0.02262 0.04781 0.00434 -0.00153 0.01266 20 1PZ 0.10132 0.00158 -0.00488 0.03220 0.02590 21 6 C 1S -0.02496 0.03215 0.00149 0.00117 0.00573 22 1PX 0.02909 -0.04111 -0.00258 0.00650 0.00021 23 1PY -0.20447 0.04919 0.00205 -0.00056 0.00604 24 1PZ 0.02822 -0.04995 0.00219 -0.01370 -0.00004 25 7 H 1S 0.12949 0.15886 -0.00070 0.00026 0.00058 26 8 H 1S 0.65577 -0.10207 -0.00196 0.00234 -0.00439 27 9 H 1S -0.01859 0.00689 0.00199 0.00115 -0.00125 28 10 C 1S -0.11587 -0.25923 0.00165 -0.00129 -0.00040 29 1PX -0.00819 0.09643 0.00052 -0.00141 0.00057 30 1PY 0.06712 -0.05420 -0.00045 0.00036 0.00004 31 1PZ 0.01433 0.03808 0.00196 -0.00089 0.00042 32 11 C 1S 0.05206 0.51542 -0.00096 -0.00107 0.00176 33 1PX -0.01437 -0.13027 0.00054 -0.00087 -0.00116 34 1PY 0.09818 0.13257 -0.00121 0.00235 -0.00151 35 1PZ 0.01163 -0.05292 0.00053 -0.00295 0.00080 36 12 H 1S -0.17396 0.03747 -0.00149 0.00309 0.00307 37 13 H 1S -0.02316 0.02821 -0.00087 0.00318 -0.00349 38 14 H 1S -0.10172 -0.37949 0.00119 -0.00016 -0.00033 39 15 H 1S -0.05174 -0.48782 0.00116 -0.00103 -0.00114 40 16 H 1S 0.03683 0.29115 -0.00035 -0.00002 0.00055 41 17 S 1S -0.00022 0.00132 0.11261 -0.00141 -0.06866 42 1PX 0.00311 -0.00198 0.00966 0.00764 -0.03177 43 1PY 0.00033 0.00182 -0.01044 0.01081 0.06840 44 1PZ -0.00601 0.00507 -0.01026 -0.04058 0.01512 45 1D 0 0.01176 -0.00559 -0.03854 -0.14934 0.93176 46 1D+1 0.00080 0.00461 0.13880 -0.55106 -0.21492 47 1D-1 -0.00125 0.00181 0.20931 0.74323 -0.00154 48 1D+2 0.00373 -0.00197 0.37191 0.24738 0.15419 49 1D-2 0.00502 0.00055 0.81896 -0.21149 0.08418 50 18 O 1S -0.00073 -0.00030 -0.05962 0.00355 0.04824 51 1PX -0.00290 0.00217 -0.01563 -0.01400 0.08560 52 1PY 0.00330 -0.00130 -0.22214 0.00542 0.09590 53 1PZ -0.00259 -0.00301 -0.03799 0.05013 0.07632 54 19 O 1S -0.00005 -0.00051 -0.06138 0.00277 0.04171 55 1PX -0.00060 0.00241 0.18724 -0.03508 -0.09588 56 1PY 0.00058 -0.00094 -0.12311 -0.00271 -0.02287 57 1PZ 0.00224 -0.00198 0.06378 0.08931 -0.07442 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 C 1S 0.00064 0.00158 2 1PX 0.00180 -0.00330 3 1PY 0.00288 -0.00059 4 1PZ -0.00384 0.00139 5 2 C 1S -0.01678 0.01311 6 1PX -0.02381 0.01743 7 1PY -0.00780 0.00865 8 1PZ 0.02158 -0.02347 9 3 C 1S 0.00011 0.00062 10 1PX 0.00329 0.00184 11 1PY -0.00004 0.00045 12 1PZ -0.00060 -0.00204 13 4 C 1S -0.00283 0.00072 14 1PX 0.00048 -0.00226 15 1PY -0.00073 -0.00005 16 1PZ -0.00386 0.00094 17 5 C 1S 0.00539 0.00155 18 1PX -0.00174 0.00081 19 1PY -0.01425 -0.00019 20 1PZ -0.01380 -0.00143 21 6 C 1S -0.00352 0.00032 22 1PX 0.00104 -0.00046 23 1PY -0.00162 -0.00050 24 1PZ -0.00069 -0.00126 25 7 H 1S -0.00064 0.00045 26 8 H 1S 0.00114 -0.00018 27 9 H 1S 0.00503 0.00028 28 10 C 1S 0.00128 -0.00007 29 1PX 0.00017 0.00032 30 1PY 0.00052 -0.00023 31 1PZ 0.00007 0.00095 32 11 C 1S 0.00092 -0.00032 33 1PX 0.00037 0.00020 34 1PY -0.00132 0.00057 35 1PZ 0.00206 -0.00028 36 12 H 1S 0.00631 -0.00086 37 13 H 1S 0.00233 -0.00003 38 14 H 1S -0.00027 -0.00007 39 15 H 1S 0.00053 0.00008 40 16 H 1S -0.00082 0.00039 41 17 S 1S 0.03021 0.01905 42 1PX 0.01961 0.18588 43 1PY -0.01601 0.09810 44 1PZ 0.00145 0.06662 45 1D 0 0.22071 -0.04772 46 1D+1 0.71720 0.21457 47 1D-1 0.56752 -0.21121 48 1D+2 -0.13753 0.78409 49 1D-2 -0.22507 -0.35224 50 18 O 1S -0.01557 0.07620 51 1PX -0.06428 0.15200 52 1PY -0.06085 0.11261 53 1PZ 0.11189 0.05322 54 19 O 1S -0.02154 -0.10666 55 1PX 0.09258 0.21972 56 1PY 0.01571 0.08776 57 1PZ -0.10896 0.07938 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.01530 1.12406 3 1PY -0.06546 -0.02237 1.06631 4 1PZ 0.03471 -0.07025 -0.03617 1.05874 5 2 C 1S 0.29647 -0.26164 0.02737 -0.43084 1.12800 6 1PX 0.27200 0.22195 0.05044 -0.62368 -0.03860 7 1PY -0.00978 0.14760 0.12793 -0.08752 -0.05938 8 1PZ 0.41037 -0.64959 -0.02718 -0.16076 -0.02310 9 3 C 1S -0.00472 0.02099 -0.01056 0.01364 0.26398 10 1PX -0.00582 0.01838 -0.00628 0.02076 0.28220 11 1PY 0.00794 -0.02007 0.01547 -0.02228 -0.36381 12 1PZ -0.00015 -0.01690 0.01080 0.00770 0.06416 13 4 C 1S -0.02010 0.00983 -0.01548 -0.00632 -0.01034 14 1PX -0.00975 0.00261 -0.01625 -0.02017 0.00701 15 1PY 0.01067 0.00178 0.00423 -0.01012 0.01384 16 1PZ -0.00793 0.05183 -0.00285 -0.04070 0.00605 17 5 C 1S 0.00013 -0.00266 -0.01287 0.00419 -0.02702 18 1PX 0.00353 -0.04978 -0.00663 0.04054 -0.01249 19 1PY 0.01405 0.01831 0.03191 0.00959 0.01800 20 1PZ 0.00210 0.06472 -0.01958 -0.03761 0.02822 21 6 C 1S 0.28347 0.13192 0.42378 0.20350 0.00338 22 1PX -0.18201 0.30364 -0.21541 -0.33536 0.01657 23 1PY -0.41753 -0.19425 -0.45960 -0.27232 -0.00149 24 1PZ -0.17282 -0.32055 -0.23573 0.17610 -0.00724 25 7 H 1S 0.00448 -0.00273 0.00260 -0.00590 -0.02019 26 8 H 1S 0.57364 0.29150 -0.68487 0.26851 -0.01711 27 9 H 1S -0.02061 0.01550 -0.00107 0.02347 0.57204 28 10 C 1S 0.01939 -0.00406 0.00370 -0.03515 -0.01924 29 1PX 0.03458 -0.06704 -0.00228 -0.01392 -0.01870 30 1PY 0.00335 -0.03135 -0.00145 0.01613 0.02634 31 1PZ -0.01685 0.12531 0.01052 -0.06974 -0.01034 32 11 C 1S 0.00293 -0.00233 0.00010 0.00081 0.01897 33 1PX 0.00379 0.01135 0.00112 -0.00816 0.01277 34 1PY -0.00549 0.00582 -0.00277 -0.00479 -0.02485 35 1PZ -0.00141 -0.02633 -0.00071 0.01996 -0.00206 36 12 H 1S 0.04519 0.02074 0.05783 0.02265 0.01125 37 13 H 1S -0.01909 -0.00394 -0.02089 -0.01341 0.04080 38 14 H 1S -0.00092 -0.00447 -0.00025 0.00488 -0.00763 39 15 H 1S -0.00190 0.00605 -0.00188 -0.00541 0.00486 40 16 H 1S -0.00690 0.00271 -0.00345 0.01462 0.05654 41 17 S 1S -0.00191 -0.00183 -0.00104 0.00452 0.02112 42 1PX -0.00227 0.05600 0.00362 -0.03883 -0.00463 43 1PY -0.00177 -0.08226 -0.01515 0.05999 -0.02251 44 1PZ -0.00586 -0.14344 -0.01021 0.13219 -0.03015 45 1D 0 0.00237 0.01491 0.00250 -0.01424 0.00235 46 1D+1 0.00378 0.02728 0.00315 -0.02761 0.00196 47 1D-1 0.00163 0.00875 0.00159 -0.01159 -0.00325 48 1D+2 0.00208 -0.01684 -0.00231 0.00855 -0.00251 49 1D-2 -0.00056 0.01224 0.00192 -0.00907 -0.00026 50 18 O 1S -0.00108 -0.06637 -0.00884 0.04818 -0.00137 51 1PX -0.00410 0.04140 0.00811 -0.02907 -0.06472 52 1PY 0.00115 0.01047 0.00173 -0.00871 -0.04083 53 1PZ -0.01605 -0.02937 -0.00793 0.03293 0.05665 54 19 O 1S 0.00147 -0.00176 0.00062 -0.00175 0.00078 55 1PX -0.00369 -0.01763 -0.00310 0.02358 0.00194 56 1PY 0.00035 0.04772 0.00678 -0.03269 0.00665 57 1PZ 0.00109 0.08177 0.00627 -0.07009 0.01123 6 7 8 9 10 6 1PX 0.85590 7 1PY -0.02060 0.99626 8 1PZ 0.10047 0.08172 0.89700 9 3 C 1S -0.25817 0.39145 -0.07927 1.10002 10 1PX -0.10777 0.39175 -0.13688 0.01741 0.96570 11 1PY 0.36377 -0.38553 0.07459 0.00375 0.00335 12 1PZ -0.14476 0.05859 0.15146 0.01125 -0.00331 13 4 C 1S 0.01738 -0.02050 -0.00529 0.27422 0.15388 14 1PX 0.00663 0.02383 -0.00168 -0.16497 0.03955 15 1PY -0.02878 0.02055 0.00307 -0.40800 -0.19756 16 1PZ -0.00361 0.01600 0.00110 -0.17143 -0.14820 17 5 C 1S -0.03161 -0.02423 0.01439 -0.01292 -0.00571 18 1PX -0.15341 -0.04712 0.10415 0.02133 0.01049 19 1PY 0.03501 0.00822 -0.00943 0.00744 -0.00790 20 1PZ 0.16989 0.08150 -0.14691 0.02253 0.00891 21 6 C 1S 0.00467 -0.00377 -0.00883 -0.02208 -0.01458 22 1PX 0.04437 0.01270 -0.01822 0.01961 0.00130 23 1PY 0.00367 0.00446 0.02015 0.00451 0.01266 24 1PZ -0.05019 -0.03629 0.04602 0.00120 0.01044 25 7 H 1S 0.01085 -0.02120 0.00432 -0.00876 0.01473 26 8 H 1S -0.00823 -0.01197 -0.00288 0.04526 0.04518 27 9 H 1S -0.16132 -0.65892 -0.41731 -0.02186 -0.02403 28 10 C 1S 0.00524 -0.00333 0.01300 0.33159 -0.43323 29 1PX 0.01972 -0.02010 -0.00131 0.45575 -0.26317 30 1PY 0.00875 0.01607 -0.01045 0.05571 0.00323 31 1PZ -0.03291 -0.03535 0.02590 0.24880 -0.61911 32 11 C 1S -0.02368 0.02527 0.00053 -0.01253 -0.00263 33 1PX 0.01539 0.02309 -0.01828 0.00786 0.00584 34 1PY 0.04065 -0.02744 -0.00536 0.02847 0.02023 35 1PZ -0.05312 -0.01185 0.03209 0.00629 0.00065 36 12 H 1S 0.01259 0.00845 -0.00668 0.04077 0.01945 37 13 H 1S 0.01987 -0.00600 0.06063 0.00439 0.00302 38 14 H 1S 0.00691 -0.01155 0.00078 0.05386 0.02313 39 15 H 1S 0.00011 0.00750 -0.00284 -0.01736 -0.00766 40 16 H 1S -0.04037 0.06024 -0.02048 -0.00681 0.00588 41 17 S 1S 0.08521 0.03858 -0.07201 -0.00070 0.00401 42 1PX -0.01101 -0.00062 0.00518 0.00689 0.00036 43 1PY 0.03276 0.01487 -0.01046 -0.01495 -0.02697 44 1PZ -0.07267 -0.02840 0.05660 -0.01865 -0.03154 45 1D 0 0.00701 0.00542 -0.00575 0.00260 0.00275 46 1D+1 -0.00954 -0.00835 0.00856 0.00210 0.00482 47 1D-1 -0.04414 -0.02222 0.03332 0.00312 0.00537 48 1D+2 -0.00159 -0.00329 0.00300 -0.00570 -0.00192 49 1D-2 -0.02256 -0.01332 0.01615 -0.00138 0.00066 50 18 O 1S 0.06187 0.03364 -0.04866 -0.00968 -0.01320 51 1PX -0.19652 -0.10838 0.18837 0.01328 -0.01444 52 1PY -0.13300 -0.04373 0.11004 -0.00869 0.00568 53 1PZ 0.21531 0.10351 -0.15420 -0.01205 -0.00988 54 19 O 1S -0.00404 -0.00292 0.00437 0.00036 0.00239 55 1PX 0.02255 0.01154 -0.02053 -0.00373 -0.00642 56 1PY -0.02008 -0.00984 0.01086 0.00810 0.00974 57 1PZ 0.03910 0.01663 -0.03043 0.00903 0.01380 11 12 13 14 15 11 1PY 0.96930 12 1PZ -0.00394 0.97306 13 4 C 1S 0.40855 0.17186 1.08530 14 1PX -0.22187 -0.16043 -0.00221 0.93229 15 1PY -0.47124 -0.25243 -0.00929 -0.00451 0.94338 16 1PZ -0.26591 0.10186 -0.00435 -0.00799 -0.00211 17 5 C 1S -0.01664 -0.00551 0.26720 0.40134 -0.02932 18 1PX 0.03672 0.01130 -0.39845 -0.40395 0.04173 19 1PY 0.01326 -0.00350 0.01434 0.03099 0.08679 20 1PZ 0.02232 0.00541 -0.26262 -0.41715 0.02296 21 6 C 1S 0.00335 -0.00973 -0.00171 -0.00421 0.00062 22 1PX -0.03429 0.03096 -0.00115 -0.00354 0.02040 23 1PY -0.01761 -0.00903 -0.00645 -0.01528 0.00118 24 1PZ 0.02622 -0.02071 0.02172 0.03444 -0.00415 25 7 H 1S -0.01345 0.00280 0.05356 -0.02923 -0.06496 26 8 H 1S -0.05097 0.00355 0.00539 0.00403 -0.00335 27 9 H 1S 0.02701 -0.01490 0.03911 -0.02198 -0.05029 28 10 C 1S -0.04448 -0.23942 -0.01139 0.00811 0.01054 29 1PX 0.00626 -0.62393 -0.01356 0.00635 0.02351 30 1PY 0.15468 -0.17269 -0.02352 0.00140 0.02386 31 1PZ -0.16041 0.57940 -0.00824 -0.00335 0.00944 32 11 C 1S -0.01636 -0.00449 0.33246 -0.23166 0.43332 33 1PX -0.00423 -0.00503 0.24159 0.19372 0.36118 34 1PY 0.02942 0.01763 -0.45961 0.36252 -0.40613 35 1PZ 0.00587 0.01072 0.07236 -0.39449 -0.01418 36 12 H 1S 0.05096 0.02017 -0.01211 -0.01554 0.01202 37 13 H 1S -0.00303 0.00418 0.04557 0.06104 -0.00531 38 14 H 1S 0.06868 0.02652 -0.00789 0.01689 0.00158 39 15 H 1S -0.02227 -0.00836 -0.00815 -0.01128 -0.01651 40 16 H 1S 0.01517 0.00844 -0.01741 0.00925 0.02096 41 17 S 1S -0.00227 -0.00401 -0.01453 -0.01119 0.00363 42 1PX -0.01748 0.00902 -0.02223 -0.04348 0.00541 43 1PY 0.01055 0.01292 -0.00228 0.00485 0.00829 44 1PZ 0.00848 0.01667 0.01309 0.02568 -0.00459 45 1D 0 -0.00499 0.00059 -0.00590 -0.00779 0.00088 46 1D+1 0.00155 -0.00432 -0.00073 -0.00751 0.00031 47 1D-1 -0.00172 -0.00303 0.00605 0.01044 -0.00182 48 1D+2 0.00942 -0.00428 0.00941 0.01619 -0.00329 49 1D-2 0.00147 -0.00157 0.00029 -0.00224 -0.00167 50 18 O 1S 0.00149 0.00909 -0.00315 -0.00240 0.00240 51 1PX -0.01214 0.03092 0.02067 0.02190 -0.00478 52 1PY 0.00945 -0.01561 -0.00112 0.00660 -0.00150 53 1PZ 0.00645 0.00587 -0.02079 -0.02337 0.00804 54 19 O 1S 0.00368 -0.00322 0.00733 0.01073 -0.00175 55 1PX -0.00509 0.00417 -0.01489 -0.01199 0.00489 56 1PY -0.00931 0.00007 -0.00068 -0.00438 -0.00298 57 1PZ -0.00976 -0.00510 -0.01471 -0.02737 0.00327 16 17 18 19 20 16 1PZ 0.93960 17 5 C 1S 0.23229 1.12157 18 1PX -0.41270 0.04329 1.06007 19 1PY 0.02399 0.05751 0.02661 1.07336 20 1PZ -0.00865 -0.01482 -0.05034 0.03880 1.09466 21 6 C 1S 0.00157 0.29483 0.10931 -0.42900 0.21878 22 1PX -0.01682 -0.10474 0.34566 0.13652 -0.43977 23 1PY 0.00081 0.41959 0.13110 -0.44365 0.31989 24 1PZ 0.01196 -0.25298 -0.33724 0.30521 0.28807 25 7 H 1S -0.02891 -0.00800 0.01146 0.00173 0.00935 26 8 H 1S 0.00524 0.03928 0.00144 -0.05073 0.04203 27 9 H 1S -0.01916 0.01052 0.00283 -0.00371 -0.00688 28 10 C 1S 0.00544 0.01854 -0.03250 0.00018 -0.01248 29 1PX 0.00316 0.02935 -0.02425 -0.00214 -0.03858 30 1PY 0.00261 0.00902 0.00093 -0.00100 -0.01632 31 1PZ 0.01364 0.00039 -0.05013 0.00983 0.03822 32 11 C 1S -0.07304 -0.01933 0.00641 -0.01339 0.00687 33 1PX -0.39917 -0.03278 0.00167 0.00248 0.04708 34 1PY -0.01108 0.00219 -0.02062 -0.00307 -0.00965 35 1PZ 0.68158 -0.00955 0.03377 0.00078 -0.03468 36 12 H 1S -0.00224 0.56362 0.30477 0.68842 0.26683 37 13 H 1S 0.02660 -0.02178 -0.00246 0.02215 -0.01157 38 14 H 1S 0.01345 -0.01938 0.02080 -0.00046 0.01096 39 15 H 1S -0.00694 0.05551 -0.06164 0.00974 -0.04187 40 16 H 1S 0.00931 0.00494 -0.00360 -0.00155 -0.00648 41 17 S 1S -0.00727 0.01586 0.05822 -0.02037 -0.07933 42 1PX 0.03362 -0.06048 -0.08121 0.02660 0.16106 43 1PY -0.01321 0.02364 0.05500 0.01582 -0.08027 44 1PZ -0.01229 0.12178 0.23898 -0.05691 -0.31090 45 1D 0 0.00117 0.00666 0.01912 -0.00991 -0.00915 46 1D+1 0.00489 -0.02524 -0.04781 0.01552 0.07047 47 1D-1 -0.00230 0.01018 0.00664 0.00922 -0.00954 48 1D+2 -0.00488 0.00951 0.00303 -0.00716 -0.02343 49 1D-2 0.00445 -0.00719 -0.01652 0.00128 0.02899 50 18 O 1S 0.00025 0.00838 0.03064 -0.00006 -0.03564 51 1PX -0.00119 0.01149 -0.01427 0.01301 0.00998 52 1PY -0.00210 -0.00624 -0.01877 0.01087 0.03680 53 1PZ 0.00289 -0.03084 -0.03291 0.00997 0.04175 54 19 O 1S -0.00475 0.00275 -0.00486 -0.00085 -0.00644 55 1PX -0.00800 0.02007 0.06038 -0.01226 -0.06103 56 1PY 0.00486 -0.00963 -0.01163 -0.00929 0.02118 57 1PZ 0.01429 -0.05719 -0.09706 0.02023 0.13786 21 22 23 24 25 21 6 C 1S 1.11122 22 1PX 0.03662 0.96948 23 1PY -0.00330 -0.00209 0.95410 24 1PZ 0.06540 0.09033 0.00475 0.96206 25 7 H 1S -0.00130 -0.00189 -0.00192 0.00240 0.84181 26 8 H 1S -0.01435 0.01581 0.00502 -0.00163 -0.00384 27 9 H 1S 0.04498 -0.03045 -0.05434 -0.02058 0.01791 28 10 C 1S 0.00405 -0.00217 0.00089 -0.00086 0.55697 29 1PX 0.00729 -0.01412 0.00061 0.00930 -0.24021 30 1PY 0.00162 -0.00459 0.00099 0.00365 -0.71810 31 1PZ 0.00259 0.01753 -0.00392 -0.02166 -0.28315 32 11 C 1S 0.02061 0.00199 0.02487 -0.02469 0.00654 33 1PX 0.02909 -0.06161 0.03953 0.02750 -0.00674 34 1PY -0.01466 -0.02470 -0.01770 0.03869 0.00071 35 1PZ -0.01714 0.11517 -0.02998 -0.08363 -0.00150 36 12 H 1S -0.01247 -0.00920 -0.00263 0.02019 0.00952 37 13 H 1S 0.57070 0.54114 -0.00699 0.58644 -0.00052 38 14 H 1S 0.00380 -0.00052 0.00337 -0.00507 0.00629 39 15 H 1S -0.00621 -0.00340 -0.00760 0.01234 -0.00154 40 16 H 1S -0.00205 0.00430 0.00214 -0.00139 0.00391 41 17 S 1S -0.00141 -0.07378 0.00666 0.06502 0.00025 42 1PX -0.00239 -0.00404 0.00074 0.01083 -0.00139 43 1PY -0.01362 -0.05072 0.00080 0.06671 0.00153 44 1PZ 0.01954 0.09571 0.00258 -0.10421 0.00002 45 1D 0 0.00556 0.00082 0.00642 -0.00866 -0.00041 46 1D+1 -0.00277 -0.00365 -0.00301 0.00824 0.00015 47 1D-1 -0.00091 0.03298 -0.00336 -0.02872 -0.00053 48 1D+2 0.00165 0.01682 0.00059 -0.01730 0.00069 49 1D-2 0.00278 0.01578 0.00065 -0.01769 -0.00005 50 18 O 1S -0.00371 -0.00783 0.00050 0.01319 0.00077 51 1PX 0.00247 0.06886 -0.00673 -0.06666 -0.00233 52 1PY 0.00150 0.05381 -0.00166 -0.04922 -0.00021 53 1PZ -0.02320 -0.11078 -0.00083 0.11842 0.00166 54 19 O 1S -0.00095 0.00424 -0.00083 -0.00557 0.00027 55 1PX 0.00522 -0.01665 0.00481 0.01433 -0.00041 56 1PY 0.00938 0.01002 0.00268 -0.01853 -0.00111 57 1PZ -0.01447 -0.07340 -0.00129 0.07584 -0.00058 26 27 28 29 30 26 8 H 1S 0.82742 27 9 H 1S -0.01192 0.85486 28 10 C 1S -0.00505 -0.00896 1.12360 29 1PX -0.01086 -0.01305 -0.05738 1.03872 30 1PY 0.00038 -0.00866 -0.00702 -0.02436 1.14752 31 1PZ 0.00239 0.01275 -0.03329 0.00216 0.01669 32 11 C 1S 0.00478 -0.00759 -0.01892 0.00499 -0.01668 33 1PX 0.00636 -0.00412 0.01719 -0.07313 -0.01170 34 1PY -0.00393 0.01059 0.00601 -0.01312 -0.00937 35 1PZ -0.00488 0.00178 0.00465 0.08701 0.05173 36 12 H 1S -0.00952 0.00889 -0.00617 -0.00932 -0.00431 37 13 H 1S -0.01246 -0.01485 0.00453 0.00834 0.00184 38 14 H 1S -0.00055 0.00977 0.00696 -0.00267 0.00514 39 15 H 1S 0.00082 -0.00334 0.00063 0.00305 0.01121 40 16 H 1S 0.01047 0.00190 0.55482 -0.49433 0.62995 41 17 S 1S 0.00836 0.00612 0.00298 -0.01042 -0.00607 42 1PX -0.00132 -0.00828 -0.00446 0.00195 0.00408 43 1PY -0.00081 -0.02602 0.00344 -0.01182 -0.00941 44 1PZ 0.00291 -0.00589 0.00235 0.01308 0.00263 45 1D 0 0.00019 -0.00216 -0.00086 -0.00142 0.00033 46 1D+1 -0.00225 0.00468 -0.00081 -0.00043 0.00036 47 1D-1 -0.00364 0.00618 -0.00185 0.00556 0.00384 48 1D+2 -0.00083 0.00021 0.00135 -0.00149 -0.00143 49 1D-2 -0.00115 0.00749 -0.00027 0.00241 0.00134 50 18 O 1S 0.00461 -0.00320 0.00378 -0.00381 -0.00444 51 1PX -0.01146 -0.00765 -0.00866 0.02640 0.01525 52 1PY -0.00715 -0.00724 -0.00070 0.00055 0.00101 53 1PZ 0.01701 -0.00370 0.00929 -0.01654 -0.01219 54 19 O 1S -0.00087 0.00194 0.00045 0.00034 -0.00012 55 1PX 0.00387 -0.00190 0.00052 -0.00437 -0.00237 56 1PY -0.00024 0.00920 -0.00223 0.00730 0.00538 57 1PZ 0.00069 0.00158 -0.00149 -0.00708 -0.00134 31 32 33 34 35 31 1PZ 1.01775 32 11 C 1S 0.00166 1.12079 33 1PX 0.11997 -0.02808 1.11312 34 1PY 0.03584 0.05685 0.04306 1.06566 35 1PZ -0.20021 -0.01155 0.02741 0.02325 1.10121 36 12 H 1S 0.00004 -0.00962 -0.00161 0.00954 0.00164 37 13 H 1S -0.00422 -0.00647 -0.01323 0.00607 0.00710 38 14 H 1S -0.00230 0.55656 0.29588 0.68443 0.31140 39 15 H 1S 0.00323 0.55576 -0.68893 0.04935 -0.41877 40 16 H 1S -0.11318 0.00138 -0.00626 -0.01050 -0.00377 41 17 S 1S 0.02909 0.00366 -0.01703 -0.01197 0.03437 42 1PX -0.01959 -0.00313 0.01110 0.00627 -0.01916 43 1PY 0.03619 0.00146 -0.00742 -0.00540 0.01608 44 1PZ -0.01289 0.00427 -0.04098 -0.01595 0.06765 45 1D 0 -0.00066 0.00049 -0.00508 -0.00233 0.00900 46 1D+1 -0.00150 -0.00038 0.01075 0.00350 -0.01678 47 1D-1 -0.01608 -0.00117 0.00100 0.00210 -0.00448 48 1D+2 0.00734 -0.00075 0.00187 0.00239 -0.00561 49 1D-2 -0.00509 -0.00025 0.00230 0.00137 -0.00434 50 18 O 1S 0.02065 0.00137 -0.00570 -0.00377 0.01146 51 1PX -0.07827 -0.00291 0.01864 0.01119 -0.03626 52 1PY -0.00104 -0.00029 -0.00275 -0.00042 0.00371 53 1PZ 0.05623 0.00358 0.00487 -0.00462 -0.00050 54 19 O 1S 0.00083 -0.00006 0.00331 0.00156 -0.00626 55 1PX 0.01052 0.00178 -0.02357 -0.01044 0.04160 56 1PY -0.02226 -0.00087 0.00020 0.00096 -0.00154 57 1PZ 0.00619 -0.00125 0.01748 0.00551 -0.02686 36 37 38 39 40 36 12 H 1S 0.82859 37 13 H 1S -0.01421 0.85344 38 14 H 1S 0.01705 -0.00354 0.83867 39 15 H 1S 0.00487 0.01047 0.00806 0.83810 40 16 H 1S -0.00312 0.00059 -0.00187 0.03855 0.83967 41 17 S 1S -0.00092 0.00700 0.00132 -0.00238 -0.00080 42 1PX 0.00117 -0.00710 -0.00163 -0.00194 0.00268 43 1PY 0.01253 0.00595 0.00134 -0.00109 -0.00445 44 1PZ 0.01313 0.01426 0.00138 0.00047 -0.00373 45 1D 0 -0.00079 -0.00159 0.00018 -0.00068 0.00096 46 1D+1 0.00289 -0.00126 -0.00017 -0.00017 0.00047 47 1D-1 0.01001 -0.00025 -0.00030 0.00149 0.00138 48 1D+2 -0.00462 0.00061 -0.00009 0.00147 -0.00103 49 1D-2 0.00216 -0.00208 -0.00015 0.00028 0.00018 50 18 O 1S 0.00406 0.00413 0.00007 -0.00080 -0.00225 51 1PX 0.01101 -0.00275 -0.00036 0.00314 0.00341 52 1PY 0.01464 -0.00136 -0.00025 0.00098 0.00037 53 1PZ -0.00030 0.00621 -0.00019 -0.00381 -0.00496 54 19 O 1S -0.00003 0.00051 0.00003 0.00090 -0.00016 55 1PX 0.00054 0.00301 0.00082 -0.00241 -0.00058 56 1PY -0.00507 -0.00443 -0.00015 0.00037 0.00257 57 1PZ -0.00387 -0.00211 -0.00059 -0.00169 0.00220 41 42 43 44 45 41 17 S 1S 1.87621 42 1PX -0.12422 0.78379 43 1PY 0.22282 -0.05924 0.86206 44 1PZ -0.08115 0.00713 -0.01609 0.82471 45 1D 0 0.07077 -0.05971 0.09002 -0.00732 0.05996 46 1D+1 -0.06503 0.05626 -0.06485 0.03883 -0.01317 47 1D-1 -0.04749 0.00992 -0.03891 -0.02833 -0.01188 48 1D+2 -0.07070 0.10687 0.00622 0.03291 -0.03903 49 1D-2 -0.12452 0.00047 -0.07627 0.01285 -0.07772 50 18 O 1S 0.04464 -0.15185 -0.29188 -0.06373 -0.04646 51 1PX 0.16761 0.22938 -0.50825 -0.14488 0.00563 52 1PY 0.10101 -0.39342 -0.38217 -0.21109 -0.13061 53 1PZ 0.05735 -0.14640 -0.29897 0.50502 -0.15445 54 19 O 1S 0.06778 0.34651 0.00771 0.10621 -0.04697 55 1PX -0.17775 -0.59306 0.05756 -0.38423 0.09438 56 1PY -0.10135 -0.09171 0.53968 -0.05720 -0.07409 57 1PZ -0.02916 -0.37010 -0.00329 0.47040 0.17450 46 47 48 49 50 46 1D+1 0.09234 47 1D-1 0.03891 0.03758 48 1D+2 0.04245 0.00363 0.10779 49 1D-2 0.05702 0.05210 0.03331 0.16572 50 18 O 1S 0.03743 0.04909 -0.00704 0.09144 1.88900 51 1PX -0.03344 0.08781 -0.26801 0.03255 -0.10068 52 1PY 0.18578 0.12646 0.14021 0.30089 -0.17366 53 1PZ -0.12517 -0.10716 -0.04440 0.13708 -0.09092 54 19 O 1S 0.05773 0.01615 0.07974 0.04493 0.04103 55 1PX -0.23811 -0.07341 -0.21427 -0.16110 -0.05455 56 1PY 0.02222 0.11397 -0.09483 0.33894 0.09877 57 1PZ 0.18028 0.04172 -0.15767 -0.06849 -0.01586 51 52 53 54 55 51 1PX 1.56520 52 1PY -0.17896 1.57740 53 1PZ 0.01247 -0.03357 1.59255 54 19 O 1S -0.05434 0.09272 -0.00501 1.87575 55 1PX 0.11432 -0.11881 0.10148 0.24971 1.44270 56 1PY 0.22673 0.07466 0.13110 0.03293 -0.08895 57 1PZ 0.12176 -0.00821 -0.21997 0.07561 -0.05142 56 57 56 1PY 1.66680 57 1PZ -0.00534 1.64344 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.00000 1.12406 3 1PY 0.00000 0.00000 1.06631 4 1PZ 0.00000 0.00000 0.00000 1.05874 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12800 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.85590 7 1PY 0.00000 0.99626 8 1PZ 0.00000 0.00000 0.89700 9 3 C 1S 0.00000 0.00000 0.00000 1.10002 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96570 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 0.96930 12 1PZ 0.00000 0.97306 13 4 C 1S 0.00000 0.00000 1.08530 14 1PX 0.00000 0.00000 0.00000 0.93229 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94338 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93960 17 5 C 1S 0.00000 1.12157 18 1PX 0.00000 0.00000 1.06007 19 1PY 0.00000 0.00000 0.00000 1.07336 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09466 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11122 22 1PX 0.00000 0.96948 23 1PY 0.00000 0.00000 0.95410 24 1PZ 0.00000 0.00000 0.00000 0.96206 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84181 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.82742 27 9 H 1S 0.00000 0.85486 28 10 C 1S 0.00000 0.00000 1.12360 29 1PX 0.00000 0.00000 0.00000 1.03872 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14752 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.01775 32 11 C 1S 0.00000 1.12079 33 1PX 0.00000 0.00000 1.11312 34 1PY 0.00000 0.00000 0.00000 1.06566 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 0.82859 37 13 H 1S 0.00000 0.85344 38 14 H 1S 0.00000 0.00000 0.83867 39 15 H 1S 0.00000 0.00000 0.00000 0.83810 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83967 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 17 S 1S 1.87621 42 1PX 0.00000 0.78379 43 1PY 0.00000 0.00000 0.86206 44 1PZ 0.00000 0.00000 0.00000 0.82471 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.05996 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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+1 0.09234 47 1D-1 0.00000 0.03758 48 1D+2 0.00000 0.00000 0.10779 49 1D-2 0.00000 0.00000 0.00000 0.16572 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88900 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.56520 52 1PY 0.00000 1.57740 53 1PZ 0.00000 0.00000 1.59255 54 19 O 1S 0.00000 0.00000 0.00000 1.87575 55 1PX 0.00000 0.00000 0.00000 0.00000 1.44270 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 1.66680 57 1PZ 0.00000 1.64344 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12406 3 1PY 1.06631 4 1PZ 1.05874 5 2 C 1S 1.12800 6 1PX 0.85590 7 1PY 0.99626 8 1PZ 0.89700 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96930 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93960 17 5 C 1S 1.12157 18 1PX 1.06007 19 1PY 1.07336 20 1PZ 1.09466 21 6 C 1S 1.11122 22 1PX 0.96948 23 1PY 0.95410 24 1PZ 0.96206 25 7 H 1S 0.84181 26 8 H 1S 0.82742 27 9 H 1S 0.85486 28 10 C 1S 1.12360 29 1PX 1.03872 30 1PY 1.14752 31 1PZ 1.01775 32 11 C 1S 1.12079 33 1PX 1.11312 34 1PY 1.06566 35 1PZ 1.10121 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.83867 39 15 H 1S 0.83810 40 16 H 1S 0.83967 41 17 S 1S 1.87621 42 1PX 0.78379 43 1PY 0.86206 44 1PZ 0.82471 45 1D 0 0.05996 46 1D+1 0.09234 47 1D-1 0.03758 48 1D+2 0.10779 49 1D-2 0.16572 50 18 O 1S 1.88900 51 1PX 1.56520 52 1PY 1.57740 53 1PZ 1.59255 54 19 O 1S 1.87575 55 1PX 1.44270 56 1PY 1.66680 57 1PZ 1.64344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900568 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996858 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854865 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828591 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853437 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838674 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810151 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628684 Mulliken charges: 1 1 C -0.353759 2 C 0.122851 3 C -0.008086 4 C 0.099432 5 C -0.349666 6 C 0.003142 7 H 0.158193 8 H 0.172581 9 H 0.145135 10 C -0.327583 11 C -0.400773 12 H 0.171409 13 H 0.146563 14 H 0.161326 15 H 0.161896 16 H 0.160330 17 S 1.189849 18 O -0.624157 19 O -0.628684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181177 2 C 0.267986 3 C -0.008086 4 C 0.099432 5 C -0.178257 6 C 0.149705 10 C -0.009061 11 C -0.077551 17 S 1.189849 18 O -0.624157 19 O -0.628684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3392 Z= 0.0812 Tot= 2.4971 N-N= 3.477634899803D+02 E-N=-6.237546706496D+02 KE=-3.449011144312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.928016 2 O -1.109360 -1.039652 3 O -1.070087 -0.910565 4 O -1.018431 -1.022804 5 O -0.994986 -1.003380 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775786 9 O -0.749832 -0.639440 10 O -0.719564 -0.713608 11 O -0.636351 -0.628317 12 O -0.612123 -0.580060 13 O -0.603502 -0.608309 14 O -0.586160 -0.493942 15 O -0.547640 -0.401865 16 O -0.543858 -0.468379 17 O -0.528223 -0.520665 18 O -0.521176 -0.435083 19 O -0.514936 -0.520561 20 O -0.494117 -0.478172 21 O -0.473590 -0.384965 22 O -0.457187 -0.441301 23 O -0.444287 -0.383653 24 O -0.437595 -0.394345 25 O -0.426628 -0.333366 26 O -0.405888 -0.387266 27 O -0.375552 -0.363659 28 O -0.350535 -0.278887 29 O -0.314145 -0.337442 30 V -0.032862 -0.297191 31 V -0.015024 -0.161492 32 V 0.014974 -0.156395 33 V 0.024362 -0.268640 34 V 0.047544 -0.207679 35 V 0.079102 -0.202452 36 V 0.097065 -0.080014 37 V 0.130782 -0.220405 38 V 0.134651 -0.223532 39 V 0.148246 -0.239205 40 V 0.163242 -0.183416 41 V 0.169336 -0.213332 42 V 0.184621 -0.243093 43 V 0.193209 -0.210250 44 V 0.202724 -0.185521 45 V 0.207500 -0.241320 46 V 0.209043 -0.240922 47 V 0.211132 -0.227796 48 V 0.215971 -0.239457 49 V 0.219400 -0.240659 50 V 0.221915 -0.234872 51 V 0.226232 -0.247095 52 V 0.233679 -0.249049 53 V 0.269961 -0.070478 54 V 0.280093 -0.125985 55 V 0.285779 -0.105896 56 V 0.291387 -0.109248 57 V 0.322452 -0.042689 Total kinetic energy from orbitals=-3.449011144312D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|HYT215|07-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7988179733, 0.8237671265,0.1603510952|C,-0.0082959425,0.6862004122,-0.9610964023|C ,-0.924493852,1.7935882195,-1.3483774302|C,-0.4528653712,3.1608330722, -0.9987406673|C,0.8096056498,3.2143160783,-0.2323977046|C,1.2146681181 ,2.1232925321,0.5240392836|H,-2.4232710003,0.5375039302,-2.2061098356| H,1.2222298016,-0.0434264156,0.6572125909|H,-0.1886395647,-0.291480127 ,-1.4117366082|C,-2.0934117142,1.534339635,-1.9497723319|C,-1.11315308 47,4.277770216,-1.3390551041|H,1.2004118934,4.208360211,-0.0066100751| H,1.9522712741,2.2458485107,1.3198494165|H,-0.7782100464,5.2695470255, -1.0762829009|H,-2.0394672854,4.2801131398,-1.8929739355|H,-2.80522826 45,2.2997247916,-2.2262576287|S,2.0070636844,2.5352754244,-2.081312733 3|O,1.2965250101,1.262349504,-2.2815369565|O,3.365998431,2.7468642237, -1.690779452||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=2.8 70e-009|RMSF=2.306e-006|Dipole=-0.9762146,0.1082833,0.021255|PG=C01 [X (C8H8O2S1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 20:02:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7988179733,0.8237671265,0.1603510952 C,0,-0.0082959425,0.6862004122,-0.9610964023 C,0,-0.924493852,1.7935882195,-1.3483774302 C,0,-0.4528653712,3.1608330722,-0.9987406673 C,0,0.8096056498,3.2143160783,-0.2323977046 C,0,1.2146681181,2.1232925321,0.5240392836 H,0,-2.4232710003,0.5375039302,-2.2061098356 H,0,1.2222298016,-0.0434264156,0.6572125909 H,0,-0.1886395647,-0.291480127,-1.4117366082 C,0,-2.0934117142,1.534339635,-1.9497723319 C,0,-1.1131530847,4.277770216,-1.3390551041 H,0,1.2004118934,4.208360211,-0.0066100751 H,0,1.9522712741,2.2458485107,1.3198494165 H,0,-0.7782100464,5.2695470255,-1.0762829009 H,0,-2.0394672854,4.2801131398,-1.8929739355 H,0,-2.8052282645,2.2997247916,-2.2262576287 S,0,2.0070636844,2.5352754244,-2.0813127333 O,0,1.2965250101,1.262349504,-2.2815369565 O,0,3.365998431,2.7468642237,-1.690779452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0586 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1512 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1642 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6174 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2126 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.4171 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2091 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 90.9124 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.5057 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3004 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6511 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0405 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2062 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3312 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.462 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2289 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.488 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9027 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8065 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3351 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4027 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4462 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5166 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.037 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.41 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6212 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.2177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3283 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0479 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 65.9778 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7291 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8947 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -104.9648 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2329 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0542 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2683 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0188 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6348 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3774 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.097 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.8908 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -68.4308 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 112.557 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -51.4555 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 68.5784 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -173.973 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1885 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.1025 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.786 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.923 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.5523 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.269 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.5254 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.6533 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6464 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1213 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.0686 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -3.1637 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.2671 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 0.028 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -0.4242 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -179.6634 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.883 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -160.9134 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.592 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -2.3884 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) 106.3283 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 0.798818 0.823767 0.160351 2 6 0 -0.008296 0.686200 -0.961096 3 6 0 -0.924494 1.793588 -1.348377 4 6 0 -0.452865 3.160833 -0.998741 5 6 0 0.809606 3.214316 -0.232398 6 6 0 1.214668 2.123293 0.524039 7 1 0 -2.423271 0.537504 -2.206110 8 1 0 1.222230 -0.043426 0.657213 9 1 0 -0.188640 -0.291480 -1.411737 10 6 0 -2.093412 1.534340 -1.949772 11 6 0 -1.113153 4.277770 -1.339055 12 1 0 1.200412 4.208360 -0.006610 13 1 0 1.952271 2.245849 1.319849 14 1 0 -0.778210 5.269547 -1.076283 15 1 0 -2.039467 4.280113 -1.892974 16 1 0 -2.805228 2.299725 -2.226258 17 16 0 2.007064 2.535275 -2.081313 18 8 0 1.296525 1.262350 -2.281537 19 8 0 3.365998 2.746864 -1.690779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487291 1.488527 0.000000 4 C 2.893455 2.514531 1.487964 0.000000 5 C 2.422621 2.755237 2.504192 1.477828 0.000000 6 C 1.412079 2.401354 2.861933 2.485159 1.388022 7 H 4.007985 2.721079 2.135365 3.496011 4.638141 8 H 1.085437 2.159971 3.464886 3.976859 3.402139 9 H 2.165712 1.091540 2.212014 3.486954 3.831180 10 C 3.650004 2.458562 1.339871 2.498266 3.768183 11 C 4.223031 3.776630 2.491353 1.341396 2.460209 12 H 3.412422 3.844168 3.485210 2.194302 1.091711 13 H 2.167304 3.388073 3.949652 3.463775 2.157101 14 H 4.876601 4.648989 3.489660 2.135073 2.730801 15 H 4.921213 4.232052 2.778949 2.137697 3.465639 16 H 4.567658 3.467986 2.136354 2.789609 4.228354 17 S 3.068253 2.955611 3.111483 2.759445 2.305101 18 O 2.530392 1.943725 2.466967 2.882737 2.871626 19 O 3.703431 4.020527 4.408435 3.903077 2.980022 6 7 8 9 10 6 C 0.000000 7 H 4.816953 0.000000 8 H 2.170821 4.671806 0.000000 9 H 3.398180 2.512334 2.516472 0.000000 10 C 4.172529 1.080832 4.503243 2.692816 0.000000 11 C 3.678539 4.056820 5.302060 4.662409 2.976625 12 H 2.151581 5.607501 4.303351 4.914510 4.666427 13 H 1.091967 5.873347 2.492554 4.299197 5.250164 14 H 4.053580 5.135656 5.935862 5.602245 4.055184 15 H 4.591647 3.775246 5.986244 4.955463 2.746891 16 H 4.873893 1.803253 5.479523 3.771515 1.081176 17 S 2.754175 4.861536 3.842550 3.641427 4.222922 18 O 2.935844 3.790511 3.216647 2.318761 3.416975 19 O 3.149998 6.217916 4.230193 4.684533 5.598433 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538205 2.485204 0.000000 14 H 1.079286 2.487019 4.726492 0.000000 15 H 1.079300 3.749711 5.513116 1.799092 0.000000 16 H 2.750075 4.961338 5.933935 3.775061 2.149280 17 S 3.650067 2.784653 3.413894 4.030394 4.410708 18 O 3.973359 3.723373 3.790417 4.670631 4.515166 19 O 4.746597 3.108402 3.363559 4.890399 5.622348 16 17 18 19 16 H 0.000000 17 S 4.820233 0.000000 18 O 4.231263 1.471494 0.000000 19 O 6.210532 1.429682 2.614479 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 0.121503 -1.598664 1.186130 2 6 0 -0.679724 -1.554060 0.052972 3 6 0 -1.560017 -0.376487 -0.179662 4 6 0 -1.051819 0.913796 0.359728 5 6 0 0.205125 0.821896 1.131493 6 6 0 0.571861 -0.375697 1.729725 7 1 0 -3.087349 -1.455022 -1.211071 8 1 0 0.515291 -2.539031 1.558709 9 1 0 -0.884587 -2.453401 -0.530703 10 6 0 -2.730833 -0.514078 -0.816462 11 6 0 -1.676440 2.086592 0.176044 12 1 0 0.622738 1.762516 1.495727 13 1 0 1.305936 -0.387612 2.538046 14 1 0 -1.315044 3.021479 0.576339 15 1 0 -2.597561 2.194012 -0.376122 16 1 0 -3.417723 0.303402 -0.986315 17 16 0 1.397980 0.372050 -0.788982 18 8 0 0.652455 -0.838579 -1.168279 19 8 0 2.759129 0.486212 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588422 0.9422335 0.8590091 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229608243449 -3.021038076378 2.241461183779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.284491519022 -2.936747533054 0.100102486544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.948004935417 -0.711457408212 -0.339512865825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.987649104405 1.726823926325 0.679787536246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.387630508639 1.553158891655 2.138212630611 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.080660509950 -0.709964086989 3.268705818812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.834244519163 -2.749593965118 -2.288592242244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.973758351545 -4.798074119647 2.945533423932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.671627150489 -4.636255574342 -1.002883515269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.160526594284 -0.971465759800 -1.542889061145 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.168012672288 3.943087247824 0.332675135542 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.176805159498 3.330673355944 2.826514711405 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 2.467861326529 -0.732480149934 4.796212489434 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 -2.485073400232 5.709767858603 1.089123793286 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 H15 Shell 15 S 6 bf 39 - 39 -4.908678457077 4.146081310293 -0.710767342301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.458560320137 0.573347380873 -1.863866026945 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 S17 Shell 17 SPD 6 bf 41 - 49 2.641799185212 0.703072678975 -1.490959438793 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 O18 Shell 18 SP 6 bf 50 - 53 1.232962028515 -1.584684102012 -2.207727806398 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 O19 Shell 19 SP 6 bf 54 - 57 5.213998649786 0.918807580949 -0.693169875850 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 347.7634899803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2-directTS.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=1902639. 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) = 0.644061524986E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27314 -0.14401 0.35313 0.16290 2 1PX 0.00171 0.03622 0.02180 0.02675 -0.07560 3 1PY 0.04797 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02355 0.05760 0.00838 0.00737 -0.09754 5 2 C 1S 0.08924 -0.31021 -0.14156 0.10934 0.37108 6 1PX 0.02673 -0.01369 0.03190 0.12449 -0.05112 7 1PY 0.03927 -0.09045 -0.02804 -0.04169 0.01022 8 1PZ 0.01721 -0.04569 -0.04842 0.11697 -0.00384 9 3 C 1S 0.07716 -0.33123 -0.20275 -0.31858 0.28879 10 1PX 0.03658 -0.05967 0.00519 0.13757 -0.07031 11 1PY 0.00483 -0.00399 -0.01203 -0.08998 -0.19272 12 1PZ 0.01453 -0.03318 -0.02214 0.06773 -0.07197 13 4 C 1S 0.09589 -0.31218 -0.20570 -0.29255 -0.33515 14 1PX 0.03571 -0.02283 0.00693 0.14014 -0.05901 15 1PY -0.02632 0.06634 0.01798 -0.06307 -0.17929 16 1PZ 0.00354 -0.00079 -0.00965 0.08624 -0.06567 17 5 C 1S 0.14401 -0.26342 -0.17425 0.14106 -0.34807 18 1PX 0.01457 0.06248 0.03113 0.09306 0.05650 19 1PY -0.04761 0.08562 0.03550 -0.13503 -0.03349 20 1PZ -0.03496 0.02213 -0.00340 0.08530 0.01380 21 6 C 1S 0.13046 -0.26548 -0.16747 0.38709 -0.13406 22 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 23 1PY 0.01379 0.00094 -0.01110 -0.04453 -0.13034 24 1PZ -0.05633 0.08340 0.03587 -0.05445 0.00743 25 7 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 26 8 H 1S 0.02615 -0.07595 -0.04269 0.13014 0.06585 27 9 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17205 28 10 C 1S 0.01832 -0.14986 -0.12290 -0.34720 0.30610 29 1PX 0.01550 -0.07823 -0.04868 -0.08864 0.09072 30 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 31 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 32 11 C 1S 0.02724 -0.13590 -0.11834 -0.31357 -0.33671 33 1PX 0.01406 -0.03615 -0.02340 -0.02108 -0.08534 34 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 35 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03918 36 12 H 1S 0.04678 -0.07390 -0.06399 0.03668 -0.16196 37 13 H 1S 0.03843 -0.07348 -0.05425 0.14774 -0.05682 38 14 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 39 15 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 40 16 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 41 17 S 1S 0.60943 0.10616 0.10004 -0.04458 -0.02019 42 1PX 0.12717 0.26906 -0.26940 -0.00180 0.05262 43 1PY -0.16398 0.07767 -0.24162 0.01686 -0.02017 44 1PZ 0.06218 0.02621 -0.14683 0.04498 -0.02511 45 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 46 1D+1 0.04296 0.02580 -0.00206 -0.00744 0.00662 47 1D-1 0.02214 -0.00053 0.02333 -0.00652 -0.00421 48 1D+2 0.03780 0.04198 -0.05626 -0.00152 0.00712 49 1D-2 0.05141 -0.00478 0.04213 -0.00734 0.00320 50 18 O 1S 0.38057 -0.21637 0.61729 -0.07582 0.03552 51 1PX 0.12130 0.03938 0.10596 -0.01916 -0.03750 52 1PY 0.16580 -0.03561 0.17024 -0.03688 -0.03339 53 1PZ 0.08653 -0.05816 0.03298 0.02403 0.02382 54 19 O 1S 0.46273 0.40686 -0.38586 -0.02776 0.07630 55 1PX -0.25083 -0.14053 0.09902 0.01003 -0.00909 56 1PY -0.04848 -0.00708 -0.02096 0.00249 -0.00684 57 1PZ -0.07111 -0.05442 0.01867 0.01521 -0.01369 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25403 0.31614 -0.10319 0.12719 -0.23287 2 1PX 0.10199 0.13683 -0.08781 -0.03481 -0.00723 3 1PY 0.12112 0.02041 -0.09788 -0.09383 0.15079 4 1PZ 0.15135 0.15802 -0.14987 -0.04463 0.01537 5 2 C 1S -0.33719 -0.19082 0.25700 0.01061 0.12450 6 1PX -0.09979 0.10036 -0.00880 0.02735 -0.19030 7 1PY 0.07611 -0.08589 -0.18248 -0.07813 0.11420 8 1PZ -0.08854 0.09586 -0.09866 0.12712 -0.14078 9 3 C 1S 0.11432 -0.15251 -0.23521 -0.09447 0.19070 10 1PX -0.19108 -0.21737 -0.07344 -0.05182 0.08652 11 1PY 0.01449 0.05181 -0.27497 -0.00482 -0.16361 12 1PZ -0.09951 -0.09087 -0.11061 -0.01139 -0.00704 13 4 C 1S -0.13669 -0.13257 -0.22260 -0.01157 -0.20530 14 1PX 0.08548 -0.19024 0.12506 0.08292 -0.15204 15 1PY -0.14357 0.18824 0.25553 0.04218 -0.01517 16 1PZ 0.03765 -0.06498 0.12045 0.01197 -0.10743 17 5 C 1S 0.27441 -0.24972 0.27639 0.03124 -0.13711 18 1PX 0.11086 0.08293 0.11752 0.00702 0.19287 19 1PY -0.09736 -0.06289 0.14265 0.07562 -0.14519 20 1PZ 0.10494 0.08882 0.10141 -0.12674 0.12194 21 6 C 1S 0.29101 0.27480 -0.05394 -0.15729 0.20193 22 1PX 0.03889 0.05563 0.02951 -0.02267 0.10864 23 1PY 0.18128 -0.22787 0.22440 -0.04583 0.08966 24 1PZ 0.02153 0.06789 -0.00054 -0.07957 0.08438 25 7 H 1S 0.16220 0.12232 0.18649 0.08053 -0.14874 26 8 H 1S -0.12287 0.19089 -0.04570 0.08856 -0.18386 27 9 H 1S -0.14887 -0.08232 0.24117 -0.00360 0.06487 28 10 C 1S 0.36803 0.26027 0.17629 0.10776 -0.22133 29 1PX 0.01916 -0.08249 -0.11021 -0.07724 0.20030 30 1PY 0.00186 0.03998 -0.12432 -0.01262 -0.03574 31 1PZ 0.01034 -0.03102 -0.08885 -0.03644 0.08849 32 11 C 1S -0.31826 0.32233 0.18887 -0.03281 0.23913 33 1PX -0.02456 -0.07423 0.01266 0.03136 -0.14367 34 1PY 0.02426 0.04530 0.17896 0.01053 0.16595 35 1PZ -0.00798 -0.03196 0.03871 0.00528 -0.06509 36 12 H 1S 0.11843 -0.10621 0.24489 0.03027 -0.06848 37 13 H 1S 0.15102 0.17472 -0.01381 -0.11609 0.17399 38 14 H 1S -0.14102 0.15069 0.19036 -0.00355 0.15956 39 15 H 1S -0.12579 0.20263 0.08857 -0.02815 0.20767 40 16 H 1S 0.15700 0.17644 0.08390 0.07624 -0.19597 41 17 S 1S 0.03619 -0.02964 -0.05050 0.48304 0.18341 42 1PX -0.03571 0.03717 0.00154 -0.07596 -0.00604 43 1PY 0.00525 -0.05083 0.02051 0.04412 0.00632 44 1PZ 0.02392 -0.05017 0.04849 0.00853 -0.00186 45 1D 0 0.00806 -0.00297 0.00463 0.00742 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 49 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.03825 0.04949 0.10108 -0.46682 -0.17059 51 1PX 0.03849 0.07466 -0.06048 0.15652 0.00897 52 1PY 0.04799 0.00619 -0.09044 0.24144 0.09266 53 1PZ -0.03251 -0.03576 0.01852 0.06526 0.03340 54 19 O 1S -0.07645 0.00481 0.03296 -0.46373 -0.18797 55 1PX -0.00414 0.01110 0.01150 -0.22391 -0.10926 56 1PY 0.00240 -0.01337 0.00990 -0.00804 -0.01131 57 1PZ 0.01257 -0.01124 0.02395 -0.05707 -0.02904 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05228 -0.06459 0.17648 0.04285 -0.02842 2 1PX -0.12415 -0.04548 -0.05916 0.27180 0.00263 3 1PY 0.30013 -0.15690 -0.19117 -0.01468 -0.09602 4 1PZ -0.18093 -0.22290 -0.01409 0.05138 -0.02318 5 2 C 1S -0.01957 0.09425 -0.12937 -0.10208 0.04283 6 1PX 0.13305 0.20467 0.04226 0.13316 -0.05149 7 1PY 0.20435 -0.23605 0.06840 0.13849 0.00176 8 1PZ 0.13774 -0.01715 0.23058 -0.21467 0.02404 9 3 C 1S -0.10337 -0.06989 0.18693 0.04999 -0.00996 10 1PX 0.12876 -0.01815 -0.19212 0.06233 0.10227 11 1PY 0.02651 0.31614 0.04837 0.01712 -0.00394 12 1PZ 0.08540 0.01136 -0.01156 -0.18025 0.00390 13 4 C 1S -0.09973 0.02630 -0.20385 -0.05282 0.00964 14 1PX 0.05171 -0.22608 0.00367 0.13468 0.01237 15 1PY -0.13610 -0.09887 -0.15463 -0.00290 0.00254 16 1PZ 0.01241 -0.17701 0.01706 -0.14163 -0.10041 17 5 C 1S -0.02102 0.01762 0.19871 -0.00593 -0.02199 18 1PX -0.04027 0.23081 0.13737 0.13695 0.08570 19 1PY -0.28381 -0.08689 0.15127 0.12917 0.05505 20 1PZ -0.06884 0.11491 0.11213 -0.24816 -0.05032 21 6 C 1S -0.03603 0.01090 -0.17095 -0.06871 -0.00835 22 1PX -0.21683 0.13293 -0.10668 0.15190 0.15643 23 1PY 0.05261 0.25668 0.10038 -0.18458 0.02354 24 1PZ -0.29296 0.01508 -0.11508 -0.09950 0.09058 25 7 H 1S 0.09854 -0.15638 -0.23349 -0.02043 0.05793 26 8 H 1S -0.25815 -0.00501 0.17975 0.10781 0.03728 27 9 H 1S -0.18363 0.15489 -0.20179 -0.06602 0.01287 28 10 C 1S 0.08661 -0.01816 -0.04832 0.00248 -0.00424 29 1PX -0.24746 -0.10953 0.25775 0.10771 -0.06995 30 1PY 0.03873 0.31738 0.16774 0.01316 -0.04040 31 1PZ -0.11406 -0.00911 0.20691 -0.04931 -0.07084 32 11 C 1S 0.09136 -0.04693 0.03384 0.00579 0.00102 33 1PX -0.17095 -0.19047 -0.18134 0.03862 -0.00438 34 1PY 0.19106 -0.22791 0.26189 0.11643 -0.03612 35 1PZ -0.06952 -0.16656 -0.04592 -0.06553 -0.06933 36 12 H 1S -0.18852 0.03496 0.24721 0.05808 0.03004 37 13 H 1S -0.25732 0.07061 -0.19348 -0.01354 0.12130 38 14 H 1S 0.09571 -0.22942 0.12367 0.06461 -0.03880 39 15 H 1S 0.18205 0.12993 0.15269 0.01090 0.02445 40 16 H 1S 0.18336 0.20043 -0.06812 -0.03354 0.01865 41 17 S 1S -0.04480 0.02690 -0.06440 0.04707 -0.02765 42 1PX -0.04500 0.01622 -0.01315 -0.13920 -0.32969 43 1PY -0.02536 0.01394 -0.03441 0.16466 -0.18632 44 1PZ 0.08927 0.11883 -0.03180 0.37491 0.03905 45 1D 0 -0.00048 0.00586 0.00422 0.01049 0.00125 46 1D+1 -0.00697 -0.00233 0.00041 0.00455 -0.00197 47 1D-1 -0.01288 -0.01430 0.01518 -0.03003 0.01069 48 1D+2 0.00107 0.00136 -0.01899 0.02439 -0.05891 49 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03260 50 18 O 1S -0.02231 0.02096 0.01655 0.08212 -0.25923 51 1PX -0.04839 -0.04887 0.10780 -0.35964 0.10650 52 1PY 0.00072 -0.11720 0.04661 -0.12870 0.44953 53 1PZ 0.12382 0.10717 -0.06732 0.28539 0.21361 54 19 O 1S 0.05702 -0.07681 0.07428 -0.02910 0.33211 55 1PX 0.03922 -0.09272 0.09428 -0.14361 0.45355 56 1PY -0.01047 -0.00731 -0.00011 0.10517 -0.06837 57 1PZ 0.05967 0.04835 0.02198 0.25003 0.28071 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00162 0.04564 0.04400 -0.04626 -0.00805 2 1PX 0.01800 -0.18593 -0.02098 -0.06422 -0.13068 3 1PY -0.16150 0.18998 0.10873 0.18227 -0.31297 4 1PZ 0.15013 -0.16339 -0.00469 -0.10073 -0.19562 5 2 C 1S 0.02771 0.05373 -0.02173 0.08925 -0.05842 6 1PX -0.11916 0.07943 0.02065 0.07230 0.14875 7 1PY 0.04979 0.35216 -0.11327 -0.08448 0.02901 8 1PZ -0.06485 0.27603 -0.00857 -0.00068 0.21464 9 3 C 1S 0.02460 0.02875 -0.07792 -0.00652 0.04392 10 1PX 0.28655 0.10852 -0.15776 -0.12179 -0.02606 11 1PY 0.06488 -0.10044 -0.03854 0.05880 0.11786 12 1PZ 0.11770 0.08706 -0.18287 -0.08081 0.07488 13 4 C 1S 0.01059 -0.04800 -0.03312 -0.04107 0.04611 14 1PX 0.12800 -0.17910 -0.06582 0.10304 -0.08193 15 1PY -0.27214 0.16230 0.21250 0.05916 -0.08447 16 1PZ -0.01758 -0.09129 -0.10240 0.04510 -0.01963 17 5 C 1S 0.03439 -0.06152 0.02827 -0.07225 -0.08708 18 1PX -0.07738 0.21602 0.10958 -0.07344 0.03748 19 1PY 0.09729 0.37084 -0.15709 0.03655 -0.28050 20 1PZ -0.03844 0.14279 0.00398 -0.05823 0.05392 21 6 C 1S -0.01960 -0.02958 0.03580 0.06212 0.00076 22 1PX 0.05705 0.10384 -0.16386 0.04347 0.13685 23 1PY -0.02881 -0.10249 0.04092 -0.09809 0.33607 24 1PZ 0.18675 0.13968 -0.23072 0.07256 0.11168 25 7 H 1S 0.05181 0.04936 -0.01139 -0.33563 0.15498 26 8 H 1S 0.13706 -0.17907 -0.05159 -0.18173 0.11094 27 9 H 1S 0.02999 -0.30705 0.05820 0.08034 -0.16102 28 10 C 1S -0.00956 0.01146 -0.00634 0.03471 0.03104 29 1PX -0.26270 -0.11225 0.19404 0.02281 0.02242 30 1PY 0.07600 -0.02647 -0.07408 0.50515 -0.22502 31 1PZ -0.14352 -0.03228 0.02708 0.10726 0.00593 32 11 C 1S -0.00806 -0.01150 0.02047 -0.03596 0.02598 33 1PX -0.20069 0.08108 0.00469 0.29584 0.23049 34 1PY 0.20167 -0.20164 -0.24699 0.21331 0.16062 35 1PZ -0.11680 0.00765 -0.10491 0.20594 0.20225 36 12 H 1S 0.05108 0.28634 -0.05478 -0.04177 -0.19689 37 13 H 1S 0.11860 0.11303 -0.19427 0.09815 0.13395 38 14 H 1S 0.04630 -0.10207 -0.17287 0.23812 0.22669 39 15 H 1S 0.18195 -0.07462 0.01971 -0.23976 -0.20810 40 16 H 1S 0.18067 0.04713 -0.13334 0.25358 -0.13949 41 17 S 1S 0.08383 0.00286 0.10271 0.04550 0.01759 42 1PX -0.05174 0.02269 -0.18422 -0.07603 -0.04469 43 1PY 0.26130 0.09157 0.29526 0.06937 0.12615 44 1PZ -0.22076 -0.02567 -0.15109 -0.07978 0.05253 45 1D 0 -0.00458 -0.00825 0.00582 -0.00754 0.00091 46 1D+1 0.00502 0.01032 0.00525 -0.00599 0.02156 47 1D-1 0.02487 0.00604 0.03028 0.00415 0.00906 48 1D+2 0.04146 0.01007 0.01764 0.00296 0.00732 49 1D-2 0.03846 0.02299 0.06941 0.02535 0.04157 50 18 O 1S 0.06356 0.05262 0.02826 -0.03302 0.05503 51 1PX -0.22420 -0.07825 -0.23841 -0.07236 -0.09802 52 1PY 0.13558 0.00696 0.23939 0.11092 0.02664 53 1PZ -0.27247 -0.00758 -0.20854 0.00309 -0.00486 54 19 O 1S 0.02676 -0.03044 0.11474 0.05546 -0.00252 55 1PX 0.02021 -0.06209 0.13243 0.08933 -0.07646 56 1PY 0.26610 0.11169 0.40078 0.11168 0.21149 57 1PZ -0.18382 -0.03847 -0.05281 -0.04784 0.08936 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01659 0.03309 -0.01373 -0.00816 -0.02314 2 1PX -0.16427 0.11136 0.03275 0.17029 0.08428 3 1PY 0.01767 -0.17165 -0.15083 0.14035 -0.12218 4 1PZ 0.17268 0.23345 -0.01225 0.07369 -0.00269 5 2 C 1S 0.01861 0.00832 -0.01039 -0.01934 0.02811 6 1PX -0.22926 -0.22334 0.09532 0.02498 -0.14670 7 1PY -0.07385 0.19451 0.17706 -0.14008 0.15674 8 1PZ 0.09935 -0.14943 -0.05793 -0.18028 0.01835 9 3 C 1S -0.03135 0.05274 -0.03860 0.04117 0.02719 10 1PX -0.14689 0.22131 -0.10172 -0.01007 0.06745 11 1PY -0.13919 -0.14696 -0.21142 0.20092 -0.22950 12 1PZ 0.24746 0.04126 -0.00749 0.22762 0.02713 13 4 C 1S -0.00347 -0.06103 -0.02316 0.01051 -0.01264 14 1PX -0.05324 -0.22186 -0.00740 -0.30719 0.14570 15 1PY 0.01717 0.13858 0.11374 -0.20498 0.14894 16 1PZ 0.22577 -0.05527 0.34612 0.08141 -0.10385 17 5 C 1S -0.02549 -0.01041 0.01147 -0.02921 0.02885 18 1PX -0.11625 0.19265 -0.28639 0.12628 0.08765 19 1PY 0.00861 -0.15039 -0.05495 0.13177 -0.13108 20 1PZ -0.01420 0.23235 0.11800 0.18631 -0.19447 21 6 C 1S 0.00335 -0.02447 -0.01579 -0.00670 -0.00552 22 1PX -0.09081 -0.17835 -0.05475 -0.09655 0.15385 23 1PY -0.05903 0.15368 0.09923 -0.12719 0.08294 24 1PZ 0.11430 -0.17849 0.17024 -0.11666 -0.10194 25 7 H 1S -0.07603 -0.08550 -0.09459 0.11519 -0.08893 26 8 H 1S -0.02148 0.23323 0.10513 -0.03245 0.09922 27 9 H 1S 0.04743 -0.03018 -0.12597 0.17301 -0.08586 28 10 C 1S -0.01281 -0.03017 0.01878 -0.02451 -0.00803 29 1PX -0.11729 -0.18503 0.03996 -0.12661 -0.06963 30 1PY 0.06072 0.20052 0.07734 -0.14509 0.12028 31 1PZ 0.20556 -0.08168 0.10991 0.05917 0.03007 32 11 C 1S -0.00365 0.03443 0.00680 -0.01292 0.02261 33 1PX -0.14829 0.21691 -0.21822 -0.02455 0.09520 34 1PY -0.07691 -0.10012 -0.14758 0.07611 -0.06305 35 1PZ 0.07569 0.16217 0.10301 0.25382 -0.14608 36 12 H 1S -0.04347 0.01118 -0.09549 0.17323 -0.10487 37 13 H 1S 0.02469 -0.22903 0.06619 -0.13655 0.01962 38 14 H 1S -0.07167 0.05592 -0.13224 0.12505 -0.05571 39 15 H 1S 0.06482 -0.18834 0.10588 -0.09898 0.01209 40 16 H 1S 0.06704 0.19852 0.03569 -0.05655 0.10904 41 17 S 1S -0.00034 -0.02419 -0.00770 0.01853 0.01462 42 1PX -0.08398 0.00690 -0.01351 -0.00768 0.05706 43 1PY 0.08778 -0.05939 -0.01146 0.02803 0.05110 44 1PZ 0.26138 0.01896 -0.00827 -0.01235 0.00143 45 1D 0 0.03520 0.00557 -0.07834 -0.03924 0.00203 46 1D+1 0.09483 0.03188 -0.03702 -0.04235 -0.08300 47 1D-1 0.04237 -0.00489 -0.04465 -0.00128 0.01798 48 1D+2 -0.03778 0.03648 0.04199 -0.06032 -0.12032 49 1D-2 0.04588 -0.01064 0.07402 0.08347 0.02495 50 18 O 1S 0.07924 -0.01235 -0.03829 -0.03219 0.02409 51 1PX 0.06040 -0.14752 -0.23929 0.16589 0.50331 52 1PY 0.03348 0.10882 0.10369 -0.03834 -0.31741 53 1PZ -0.09656 -0.05492 0.49328 0.32770 0.10538 54 19 O 1S -0.00618 -0.01331 -0.00307 0.01765 0.00451 55 1PX -0.22312 -0.06753 0.02109 0.10209 0.15612 56 1PY 0.23775 -0.17098 0.08899 0.37025 0.41933 57 1PZ 0.57808 0.05366 -0.28824 -0.11548 -0.10704 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 -0.03286 1 1 C 1S -0.02716 0.00626 0.00963 -0.00444 0.01204 2 1PX 0.23847 0.28982 -0.20261 0.32532 -0.11299 3 1PY -0.00424 0.00759 -0.01911 0.01166 -0.02109 4 1PZ -0.16387 -0.26975 0.15341 -0.21626 0.06021 5 2 C 1S 0.00235 0.04388 -0.01613 0.02653 0.04213 6 1PX 0.00510 0.15042 0.01295 0.25359 0.33074 7 1PY 0.03032 0.12665 0.02726 0.12241 0.14059 8 1PZ -0.01553 -0.10210 0.00939 -0.20628 -0.26741 9 3 C 1S -0.00203 0.02545 -0.00485 0.02126 -0.00281 10 1PX -0.18963 0.16618 0.02855 -0.04833 0.10966 11 1PY -0.12473 -0.01965 0.02629 -0.04649 0.03813 12 1PZ 0.36813 -0.25680 -0.06803 0.12520 -0.21105 13 4 C 1S 0.00407 0.00438 -0.02515 -0.00840 -0.02708 14 1PX -0.07643 -0.12526 -0.10437 0.09852 0.09481 15 1PY 0.00232 -0.02161 -0.01023 0.03425 0.05024 16 1PZ 0.16247 0.32166 0.07684 -0.12503 -0.19327 17 5 C 1S 0.02340 -0.00226 -0.02826 -0.04657 0.04386 18 1PX 0.17692 -0.09602 0.01040 -0.27320 0.19390 19 1PY -0.03526 0.01735 -0.01059 0.03993 -0.02810 20 1PZ -0.27050 0.05423 0.02425 0.37130 -0.25899 21 6 C 1S -0.01936 -0.02060 -0.00223 0.00710 0.00272 22 1PX 0.33608 0.17885 -0.17546 -0.15417 -0.28709 23 1PY -0.03385 -0.00339 0.00952 0.04803 0.03652 24 1PZ -0.23995 -0.11578 0.16473 0.09640 0.26215 25 7 H 1S -0.01326 -0.01356 0.00613 -0.00081 -0.00038 26 8 H 1S 0.01003 0.00809 0.00531 0.03238 0.01934 27 9 H 1S -0.01317 -0.04755 -0.03208 -0.01845 -0.00632 28 10 C 1S -0.00113 0.00307 0.00011 0.00835 0.01464 29 1PX -0.19002 0.16190 0.05456 -0.13010 -0.17690 30 1PY -0.06723 0.08588 0.01605 -0.06045 -0.08561 31 1PZ 0.36774 -0.31569 -0.10697 0.27312 0.38522 32 11 C 1S 0.00978 -0.00373 0.00223 -0.00387 0.01030 33 1PX -0.08802 -0.23709 -0.07733 0.18764 -0.18757 34 1PY -0.05144 -0.07341 -0.03037 0.05884 -0.06929 35 1PZ 0.14008 0.33393 0.15346 -0.32728 0.31614 36 12 H 1S -0.03307 -0.00616 -0.01174 0.02067 -0.01247 37 13 H 1S 0.03074 0.01869 0.00493 -0.03292 0.01409 38 14 H 1S -0.01428 -0.02063 0.00722 -0.01019 0.00153 39 15 H 1S 0.00537 0.02335 -0.01419 0.00996 -0.00754 40 16 H 1S 0.01183 0.01776 -0.00633 0.00033 -0.00508 41 17 S 1S 0.09160 0.02314 0.45264 0.16275 -0.06646 42 1PX -0.06940 0.03846 -0.16476 0.00609 0.00289 43 1PY 0.06645 -0.02243 0.25296 0.04398 -0.15603 44 1PZ -0.03861 -0.11476 -0.01617 -0.21845 0.01987 45 1D 0 0.04440 0.04608 0.10755 0.04858 0.00933 46 1D+1 -0.04259 0.05035 -0.13089 0.03344 0.00944 47 1D-1 -0.01982 0.04052 -0.08894 -0.01628 0.05599 48 1D+2 0.02745 -0.04765 -0.10948 -0.05414 0.01736 49 1D-2 -0.08849 -0.00017 -0.20633 -0.04706 0.01081 50 18 O 1S 0.01297 -0.05354 0.00989 -0.06416 -0.07076 51 1PX -0.18048 0.18605 -0.04151 0.02262 0.10812 52 1PY -0.02104 0.02010 -0.44178 -0.07643 0.03101 53 1PZ -0.21409 -0.27386 0.02026 -0.05896 -0.16522 54 19 O 1S 0.02411 0.00189 0.02341 0.00366 0.00988 55 1PX 0.15884 -0.03185 0.41065 0.03010 -0.03779 56 1PY -0.23934 0.10417 -0.19566 -0.00202 0.06866 57 1PZ -0.11790 0.24497 0.10671 0.28588 -0.02931 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01497 0.02436 0.04754 0.07910 1 1 C 1S -0.01069 -0.01253 -0.02669 0.02756 -0.00700 2 1PX 0.21648 0.24560 0.04673 -0.25824 0.21639 3 1PY 0.00683 0.01761 -0.00766 -0.01300 -0.00923 4 1PZ -0.18433 -0.18307 -0.00189 0.17671 -0.22427 5 2 C 1S 0.00149 -0.01554 0.03784 0.03064 -0.03305 6 1PX -0.01199 -0.15012 0.23536 0.20198 -0.24015 7 1PY -0.01286 -0.08341 0.09666 0.10258 -0.11869 8 1PZ 0.02181 0.13755 -0.17674 -0.19136 0.18593 9 3 C 1S 0.02056 0.02164 0.00007 -0.00109 0.01139 10 1PX -0.01064 0.02419 -0.19762 0.12826 0.17405 11 1PY -0.03737 -0.03788 -0.08848 0.06881 0.03163 12 1PZ 0.05959 -0.00723 0.38396 -0.24267 -0.34153 13 4 C 1S -0.03112 -0.00796 -0.03107 -0.01466 -0.00524 14 1PX -0.08209 0.10620 -0.14685 -0.22309 -0.22252 15 1PY -0.00678 0.02818 -0.03001 -0.04766 -0.08126 16 1PZ 0.03867 -0.22941 0.19333 0.38038 0.26096 17 5 C 1S -0.03991 -0.01203 0.06721 -0.00413 0.06525 18 1PX -0.09439 -0.00949 0.26548 -0.02976 0.13531 19 1PY 0.02174 -0.00099 -0.04506 -0.00902 -0.03439 20 1PZ 0.10953 0.01650 -0.34928 0.04944 -0.23765 21 6 C 1S -0.01540 0.03154 -0.00714 -0.03120 0.01441 22 1PX -0.19736 -0.14845 -0.27205 0.19200 -0.22998 23 1PY -0.01758 0.01730 0.01576 -0.02378 -0.03698 24 1PZ 0.19302 0.10551 0.25259 -0.14332 0.18404 25 7 H 1S -0.00165 -0.00632 0.00275 0.00364 -0.00913 26 8 H 1S -0.00043 -0.00203 0.02566 -0.00095 -0.01380 27 9 H 1S 0.00150 0.00231 0.01606 0.01218 -0.03457 28 10 C 1S -0.00767 -0.01084 0.00802 0.00773 -0.01953 29 1PX 0.03076 -0.01827 0.19704 -0.09488 -0.13232 30 1PY 0.01789 -0.00316 0.08250 -0.04378 -0.05216 31 1PZ -0.08613 0.00476 -0.36331 0.20237 0.19943 32 11 C 1S 0.00318 -0.00166 0.02034 0.00043 0.00945 33 1PX 0.05768 -0.13731 0.13982 0.18060 0.12119 34 1PY 0.01172 -0.04105 0.01462 0.05435 0.02349 35 1PZ -0.08577 0.22068 -0.19788 -0.29085 -0.18837 36 12 H 1S -0.01232 -0.00695 -0.00675 -0.01113 0.00688 37 13 H 1S -0.00598 -0.01623 0.01665 0.01627 0.01437 38 14 H 1S 0.00234 0.00554 -0.00051 -0.00634 0.01104 39 15 H 1S -0.00844 -0.00364 -0.00963 0.00163 -0.01425 40 16 H 1S 0.00612 0.01148 -0.00506 -0.00631 0.01254 41 17 S 1S 0.03831 -0.14866 -0.08500 -0.08789 0.00622 42 1PX -0.20580 -0.28618 -0.01812 -0.25756 0.35748 43 1PY -0.08395 0.53695 0.06219 0.28519 0.10936 44 1PZ 0.68935 -0.07580 -0.17255 0.07522 -0.01417 45 1D 0 -0.02055 -0.13318 -0.01110 -0.08232 0.03248 46 1D+1 -0.04793 0.08823 0.03379 0.07175 -0.06659 47 1D-1 0.05798 0.01629 0.03351 0.04772 0.00218 48 1D+2 0.01853 0.03474 0.01904 0.01819 -0.12421 49 1D-2 -0.01575 0.02776 0.02325 0.02573 0.04207 50 18 O 1S -0.00202 0.10906 -0.01229 0.01829 0.08651 51 1PX 0.07011 0.27409 0.08416 0.26094 -0.07293 52 1PY 0.03055 0.04526 0.05278 0.04351 0.12721 53 1PZ -0.33398 0.16348 0.01813 -0.03805 0.10237 54 19 O 1S -0.00554 0.09098 0.02843 0.06669 -0.09147 55 1PX 0.13167 -0.20699 -0.09428 -0.11519 0.14186 56 1PY 0.05236 -0.29629 -0.05171 -0.15230 -0.03519 57 1PZ -0.33708 -0.06302 0.04229 -0.10600 0.09585 36 37 38 39 40 V V V V V Eigenvalues -- 0.09706 0.13078 0.13465 0.14825 0.16324 1 1 C 1S 0.01543 -0.00608 0.00293 0.04215 0.12094 2 1PX -0.10834 0.02457 0.11132 0.11309 0.21530 3 1PY 0.01320 0.07635 0.06882 0.15286 0.37861 4 1PZ 0.10439 -0.03874 0.07383 0.08042 0.31449 5 2 C 1S 0.03033 0.24025 -0.03820 0.25455 -0.01384 6 1PX 0.18807 -0.28911 0.03833 -0.16086 0.18270 7 1PY 0.08800 0.37293 -0.03665 0.24559 -0.05073 8 1PZ -0.14825 -0.06444 0.15554 0.00766 0.24206 9 3 C 1S 0.01255 -0.10047 0.24998 -0.39805 -0.00116 10 1PX -0.05146 -0.24341 0.25787 -0.22755 0.08337 11 1PY 0.01131 0.50769 0.35483 0.04045 -0.17091 12 1PZ 0.15093 -0.02207 0.15504 -0.13784 -0.03504 13 4 C 1S 0.01059 -0.19842 -0.11523 0.40097 0.01025 14 1PX 0.14028 -0.16674 0.37425 0.20521 -0.17684 15 1PY 0.05797 0.25050 0.35528 -0.23376 -0.05006 16 1PZ -0.10494 -0.06588 0.33844 0.10592 -0.07548 17 5 C 1S -0.03533 0.10202 -0.10543 -0.14578 -0.01378 18 1PX -0.04031 -0.22513 0.27514 0.34647 -0.12170 19 1PY 0.01569 0.10622 0.03969 -0.07881 0.26625 20 1PZ 0.08919 -0.17209 0.12322 0.21285 -0.14841 21 6 C 1S -0.00517 0.00603 -0.00642 -0.11462 -0.10071 22 1PX 0.08638 -0.03341 0.01533 0.08625 0.10313 23 1PY 0.03283 0.13883 0.07446 0.05457 0.56052 24 1PZ -0.06805 -0.04661 0.10128 0.17996 0.07227 25 7 H 1S 0.01133 0.12563 0.13601 -0.05529 -0.05356 26 8 H 1S 0.01102 0.14702 -0.01789 0.05722 0.05660 27 9 H 1S 0.04579 0.03756 0.13329 -0.03636 0.15872 28 10 C 1S 0.01403 -0.03809 0.02441 0.09154 0.01677 29 1PX 0.05677 -0.09049 0.08114 0.04539 0.02889 30 1PY 0.02198 0.08560 0.05543 0.00486 -0.04473 31 1PZ -0.06351 -0.02413 0.08033 0.03677 0.02203 32 11 C 1S -0.00536 -0.05080 0.02318 -0.05984 -0.02487 33 1PX -0.05224 -0.07511 0.08247 0.00252 -0.03976 34 1PY -0.00585 0.10595 0.04128 0.02380 0.02497 35 1PZ 0.08586 -0.02475 0.03975 -0.00529 -0.03966 36 12 H 1S -0.03123 -0.05720 -0.15499 -0.02117 -0.16137 37 13 H 1S -0.01062 0.08190 -0.11597 -0.13936 -0.04164 38 14 H 1S -0.01444 -0.02327 -0.17778 0.04580 0.04591 39 15 H 1S 0.01588 -0.06712 0.13951 0.07412 -0.05842 40 16 H 1S -0.00782 -0.17103 -0.02049 -0.06581 0.06327 41 17 S 1S -0.01184 -0.00517 0.00398 -0.00051 0.00244 42 1PX 0.50196 -0.00168 -0.02902 -0.01114 0.00184 43 1PY 0.36948 0.00293 -0.02397 0.00342 -0.01077 44 1PZ 0.25184 -0.00468 -0.01046 0.01191 0.00164 45 1D 0 -0.01984 -0.00129 0.00564 -0.00083 0.00152 46 1D+1 -0.05458 -0.00223 0.00281 0.00685 -0.00333 47 1D-1 0.08701 0.00479 -0.01026 0.00519 -0.00017 48 1D+2 -0.26596 -0.00298 0.01717 -0.00191 0.00411 49 1D-2 0.12395 -0.00398 -0.01308 -0.00206 -0.00712 50 18 O 1S 0.13653 0.00068 -0.00374 -0.00040 0.00041 51 1PX 0.09614 0.01384 -0.01709 0.01300 -0.01232 52 1PY 0.33285 -0.00200 -0.02358 -0.00255 -0.00246 53 1PZ -0.00762 -0.00467 0.00685 -0.01130 -0.00050 54 19 O 1S -0.15054 0.00211 0.00777 0.00153 -0.00062 55 1PX 0.26866 -0.00670 -0.01168 0.00043 0.00113 56 1PY -0.14302 -0.00073 0.01013 -0.00202 0.00551 57 1PZ 0.04039 0.00090 -0.00413 -0.00921 0.00046 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20272 0.20750 1 1 C 1S 0.16799 -0.34211 -0.11142 0.14798 -0.19038 2 1PX -0.24137 0.08218 -0.03108 -0.01044 0.01164 3 1PY 0.06168 -0.25678 0.03956 -0.00034 -0.08232 4 1PZ -0.32360 0.14021 -0.06388 -0.03877 0.01531 5 2 C 1S -0.27545 0.32595 -0.09258 -0.09621 -0.15380 6 1PX -0.18482 0.12393 -0.04571 -0.04606 0.13992 7 1PY -0.02450 -0.11752 0.14235 -0.00042 0.31311 8 1PZ -0.28993 0.11881 0.06567 -0.06659 0.29503 9 3 C 1S 0.05602 -0.12243 -0.36936 -0.09401 0.10693 10 1PX -0.05775 0.10853 0.33254 0.16223 -0.15446 11 1PY -0.07236 0.00757 0.05035 -0.03393 -0.01714 12 1PZ -0.02073 0.04270 0.16918 0.09430 -0.10987 13 4 C 1S 0.21098 0.15448 -0.09620 0.32463 0.09789 14 1PX 0.08456 -0.09497 0.01779 -0.23651 -0.02068 15 1PY 0.02163 0.11190 -0.12286 0.38852 0.09667 16 1PZ 0.09359 -0.00576 -0.00470 -0.08870 0.01181 17 5 C 1S -0.33715 -0.19570 -0.15781 0.17380 -0.19807 18 1PX 0.10388 -0.04562 -0.07180 0.07027 -0.06023 19 1PY 0.34928 0.22102 -0.05241 -0.13477 -0.18334 20 1PZ -0.05500 -0.11418 -0.06513 0.08723 -0.07705 21 6 C 1S 0.22640 0.46711 -0.07035 -0.19873 0.11393 22 1PX -0.16940 -0.06818 -0.16035 0.01168 -0.00638 23 1PY 0.29152 0.00727 0.02802 -0.10578 -0.05483 24 1PZ -0.18788 -0.11107 -0.18417 0.04945 -0.00184 25 7 H 1S -0.05439 0.00774 0.09510 -0.05802 -0.23012 26 8 H 1S 0.15354 -0.00721 0.16924 -0.11213 0.07190 27 9 H 1S 0.00696 -0.27683 0.20099 0.03112 0.49549 28 10 C 1S -0.06163 0.10411 0.21604 0.05867 -0.04551 29 1PX -0.05754 0.13015 0.43286 0.19450 -0.16016 30 1PY -0.05562 0.01203 0.05886 -0.10219 -0.19880 31 1PZ -0.05129 0.07327 0.24130 0.07043 -0.11716 32 11 C 1S -0.09588 -0.11790 0.04757 -0.19424 -0.06973 33 1PX 0.00055 -0.08450 0.05310 -0.25053 0.02440 34 1PY 0.11728 0.17396 -0.14493 0.46727 0.14630 35 1PZ 0.00576 -0.03491 0.00574 -0.07212 0.03878 36 12 H 1S -0.05955 0.03656 0.22237 -0.07556 0.34504 37 13 H 1S 0.08476 -0.25379 0.28187 0.10629 -0.08263 38 14 H 1S -0.04252 -0.01893 0.06314 -0.12008 -0.10543 39 15 H 1S 0.09158 -0.01187 0.01019 -0.14456 0.08677 40 16 H 1S 0.05687 0.00146 0.08544 0.17596 0.07071 41 17 S 1S 0.00556 0.00277 -0.00339 -0.00075 -0.00122 42 1PX -0.01795 -0.00273 0.00039 -0.00013 0.00077 43 1PY -0.00688 0.00006 0.00322 -0.00146 -0.00017 44 1PZ 0.00909 0.01258 0.00228 -0.00987 0.00144 45 1D 0 -0.01040 -0.00433 -0.00156 0.00750 0.00340 46 1D+1 0.00887 0.01053 -0.00620 -0.00205 -0.00422 47 1D-1 -0.00541 0.01105 -0.00856 -0.00323 -0.01119 48 1D+2 -0.00002 -0.00613 0.00041 0.00179 0.00319 49 1D-2 -0.00490 -0.00107 -0.00410 0.00241 -0.00278 50 18 O 1S -0.00368 -0.00051 -0.00073 -0.00030 -0.00119 51 1PX -0.00552 0.00489 0.00498 -0.00202 -0.00239 52 1PY -0.00968 0.00414 -0.00518 -0.00013 -0.00076 53 1PZ 0.00966 -0.01268 -0.00545 0.00750 -0.00537 54 19 O 1S 0.00240 -0.00075 -0.00005 0.00120 -0.00035 55 1PX 0.00054 0.00422 -0.00070 -0.00381 0.00048 56 1PY 0.00195 -0.00105 0.00015 0.00038 0.00096 57 1PZ -0.00643 -0.00317 -0.00187 0.00183 -0.00069 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S 0.08135 0.05203 0.13820 -0.04654 -0.05400 2 1PX -0.09530 -0.10268 -0.02187 0.06378 0.02286 3 1PY -0.06614 -0.01408 0.14512 -0.22767 0.08445 4 1PZ -0.13641 -0.14184 -0.01484 0.06266 0.04494 5 2 C 1S -0.25695 -0.06214 0.01156 -0.02860 0.09116 6 1PX -0.01201 -0.11452 -0.05006 0.07361 0.02537 7 1PY 0.13375 0.11624 -0.11218 0.18790 -0.07713 8 1PZ 0.01007 -0.09073 -0.12440 0.14981 0.00319 9 3 C 1S -0.04073 -0.11541 0.00371 -0.02933 0.15429 10 1PX 0.08768 0.04288 -0.02684 -0.14153 -0.09090 11 1PY -0.13236 0.15247 -0.04880 -0.09685 0.09988 12 1PZ 0.02021 0.06842 -0.01340 -0.10232 -0.02900 13 4 C 1S 0.06423 -0.17786 0.00924 0.08711 0.03147 14 1PX -0.01092 -0.03968 -0.09143 -0.06768 0.13640 15 1PY 0.01239 -0.07198 0.03377 -0.06062 0.18635 16 1PZ 0.00412 -0.04013 -0.05173 -0.05273 0.11846 17 5 C 1S 0.00267 0.18731 -0.13624 0.14447 -0.15529 18 1PX -0.00166 -0.05766 -0.15681 0.09270 0.03434 19 1PY 0.01841 0.10411 -0.26244 0.20719 -0.13049 20 1PZ -0.01269 -0.01610 -0.13603 0.08573 -0.00046 21 6 C 1S 0.20684 0.20431 -0.00299 0.02032 -0.07081 22 1PX 0.16371 0.20998 0.17331 -0.12954 -0.04086 23 1PY -0.03249 -0.06875 0.12298 -0.09546 0.03818 24 1PZ 0.18540 0.22360 0.18942 -0.14100 -0.03691 25 7 H 1S 0.28223 -0.20546 0.38948 0.38595 0.07554 26 8 H 1S -0.04162 0.03465 0.02629 -0.18756 0.08503 27 9 H 1S 0.27325 0.06415 -0.15824 0.20809 -0.10969 28 10 C 1S 0.04393 -0.03497 -0.27799 -0.35875 -0.26423 29 1PX -0.01348 0.23394 0.12486 0.09749 0.03704 30 1PY 0.36451 -0.36748 0.16103 0.12246 -0.14589 31 1PZ 0.07462 0.03393 0.09792 0.08133 -0.01274 32 11 C 1S 0.01722 0.00296 -0.10051 -0.20402 -0.20803 33 1PX -0.25692 0.08643 0.18863 0.12393 -0.29589 34 1PY -0.07628 -0.14621 0.12830 -0.02607 -0.25758 35 1PZ -0.17755 0.02755 0.13992 0.07006 -0.23514 36 12 H 1S -0.00831 -0.19412 0.38896 -0.31460 0.17760 37 13 H 1S -0.35675 -0.39871 -0.21249 0.14591 0.08601 38 14 H 1S 0.21233 0.08424 -0.15661 0.11021 0.51865 39 15 H 1S -0.29940 0.05863 0.26807 0.25401 -0.20053 40 16 H 1S -0.27824 0.42173 0.14432 0.20462 0.30180 41 17 S 1S 0.00175 -0.00005 -0.00130 0.00048 -0.00034 42 1PX -0.00026 0.00254 0.00198 -0.00053 -0.00239 43 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 44 1PZ -0.00458 -0.00735 0.00353 -0.00395 0.00585 45 1D 0 -0.00174 -0.00153 -0.00610 0.00530 -0.00058 46 1D+1 -0.00304 -0.00445 -0.00386 0.00268 0.00486 47 1D-1 -0.00506 0.00529 -0.00065 0.00305 -0.00163 48 1D+2 0.00201 -0.00061 -0.00083 -0.00035 -0.00085 49 1D-2 -0.00491 -0.00528 0.00502 -0.00429 0.00361 50 18 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 51 1PX -0.00401 0.00218 0.00238 -0.00059 0.00038 52 1PY -0.00400 -0.00161 0.00142 0.00027 0.00127 53 1PZ 0.00833 0.00618 -0.00035 0.00060 -0.00473 54 19 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 55 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 56 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 57 1PZ 0.00332 0.00538 -0.00043 0.00099 -0.00384 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26996 0.28009 0.28578 1 1 C 1S -0.42298 0.02797 0.00092 -0.00132 0.00532 2 1PX -0.16020 0.04276 0.00394 0.00037 -0.00124 3 1PY 0.34498 -0.08106 -0.00084 0.00176 -0.00318 4 1PZ -0.13275 0.04512 -0.00209 -0.00201 0.00029 5 2 C 1S -0.00070 0.04592 -0.00886 -0.00444 0.00509 6 1PX 0.10029 -0.00693 -0.01682 -0.00563 0.00414 7 1PY -0.09140 0.05925 0.00306 -0.00412 0.00088 8 1PZ 0.08453 0.01656 0.01692 0.00583 -0.01472 9 3 C 1S 0.05601 -0.01205 -0.00166 0.00234 -0.00069 10 1PX -0.02170 -0.12880 0.00354 -0.00054 -0.00042 11 1PY -0.10263 0.02361 0.00278 -0.00124 0.00042 12 1PZ -0.04511 -0.06616 -0.00236 -0.00118 -0.00026 13 4 C 1S 0.05475 -0.02630 -0.00182 0.00406 0.00091 14 1PX -0.03720 0.13241 -0.00054 0.00023 0.00720 15 1PY -0.00476 -0.18001 0.00078 0.00238 -0.00230 16 1PZ -0.03264 0.05183 -0.00054 0.00526 -0.00381 17 5 C 1S 0.16771 -0.09327 0.00056 -0.01602 -0.02206 18 1PX 0.07166 0.02393 0.00105 -0.01320 -0.02568 19 1PY 0.02262 0.04781 0.00434 -0.00153 0.01266 20 1PZ 0.10132 0.00158 -0.00488 0.03220 0.02590 21 6 C 1S -0.02496 0.03215 0.00149 0.00117 0.00573 22 1PX 0.02909 -0.04111 -0.00258 0.00650 0.00021 23 1PY -0.20447 0.04919 0.00205 -0.00056 0.00604 24 1PZ 0.02822 -0.04995 0.00219 -0.01370 -0.00004 25 7 H 1S 0.12949 0.15886 -0.00070 0.00026 0.00058 26 8 H 1S 0.65577 -0.10207 -0.00196 0.00234 -0.00439 27 9 H 1S -0.01859 0.00689 0.00199 0.00115 -0.00125 28 10 C 1S -0.11587 -0.25923 0.00165 -0.00129 -0.00040 29 1PX -0.00819 0.09643 0.00052 -0.00141 0.00057 30 1PY 0.06712 -0.05420 -0.00045 0.00036 0.00004 31 1PZ 0.01433 0.03808 0.00196 -0.00089 0.00042 32 11 C 1S 0.05206 0.51542 -0.00096 -0.00107 0.00176 33 1PX -0.01437 -0.13027 0.00054 -0.00087 -0.00116 34 1PY 0.09818 0.13257 -0.00121 0.00235 -0.00151 35 1PZ 0.01163 -0.05292 0.00053 -0.00295 0.00080 36 12 H 1S -0.17396 0.03747 -0.00149 0.00309 0.00307 37 13 H 1S -0.02316 0.02821 -0.00087 0.00318 -0.00349 38 14 H 1S -0.10172 -0.37949 0.00119 -0.00016 -0.00033 39 15 H 1S -0.05174 -0.48782 0.00116 -0.00103 -0.00114 40 16 H 1S 0.03683 0.29115 -0.00035 -0.00002 0.00055 41 17 S 1S -0.00022 0.00132 0.11261 -0.00141 -0.06866 42 1PX 0.00311 -0.00198 0.00966 0.00764 -0.03177 43 1PY 0.00033 0.00182 -0.01044 0.01081 0.06840 44 1PZ -0.00601 0.00507 -0.01026 -0.04058 0.01512 45 1D 0 0.01176 -0.00559 -0.03854 -0.14934 0.93176 46 1D+1 0.00080 0.00461 0.13880 -0.55106 -0.21492 47 1D-1 -0.00125 0.00181 0.20931 0.74323 -0.00154 48 1D+2 0.00373 -0.00197 0.37191 0.24738 0.15419 49 1D-2 0.00502 0.00055 0.81896 -0.21149 0.08418 50 18 O 1S -0.00073 -0.00030 -0.05962 0.00355 0.04824 51 1PX -0.00290 0.00217 -0.01563 -0.01400 0.08560 52 1PY 0.00330 -0.00130 -0.22214 0.00542 0.09590 53 1PZ -0.00259 -0.00301 -0.03799 0.05013 0.07632 54 19 O 1S -0.00005 -0.00051 -0.06138 0.00277 0.04171 55 1PX -0.00060 0.00241 0.18724 -0.03508 -0.09588 56 1PY 0.00058 -0.00094 -0.12311 -0.00271 -0.02287 57 1PZ 0.00224 -0.00198 0.06378 0.08931 -0.07442 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 C 1S 0.00064 0.00158 2 1PX 0.00180 -0.00330 3 1PY 0.00288 -0.00059 4 1PZ -0.00384 0.00139 5 2 C 1S -0.01678 0.01311 6 1PX -0.02381 0.01743 7 1PY -0.00780 0.00865 8 1PZ 0.02158 -0.02347 9 3 C 1S 0.00011 0.00062 10 1PX 0.00329 0.00184 11 1PY -0.00004 0.00045 12 1PZ -0.00060 -0.00204 13 4 C 1S -0.00283 0.00072 14 1PX 0.00048 -0.00226 15 1PY -0.00073 -0.00005 16 1PZ -0.00386 0.00094 17 5 C 1S 0.00539 0.00155 18 1PX -0.00174 0.00081 19 1PY -0.01425 -0.00019 20 1PZ -0.01380 -0.00143 21 6 C 1S -0.00352 0.00032 22 1PX 0.00104 -0.00046 23 1PY -0.00162 -0.00050 24 1PZ -0.00069 -0.00126 25 7 H 1S -0.00064 0.00045 26 8 H 1S 0.00114 -0.00018 27 9 H 1S 0.00503 0.00028 28 10 C 1S 0.00128 -0.00007 29 1PX 0.00017 0.00032 30 1PY 0.00052 -0.00023 31 1PZ 0.00007 0.00095 32 11 C 1S 0.00092 -0.00032 33 1PX 0.00037 0.00020 34 1PY -0.00132 0.00057 35 1PZ 0.00206 -0.00028 36 12 H 1S 0.00631 -0.00086 37 13 H 1S 0.00233 -0.00003 38 14 H 1S -0.00027 -0.00007 39 15 H 1S 0.00053 0.00008 40 16 H 1S -0.00082 0.00039 41 17 S 1S 0.03021 0.01905 42 1PX 0.01961 0.18588 43 1PY -0.01601 0.09810 44 1PZ 0.00145 0.06662 45 1D 0 0.22071 -0.04772 46 1D+1 0.71720 0.21457 47 1D-1 0.56752 -0.21121 48 1D+2 -0.13753 0.78409 49 1D-2 -0.22507 -0.35224 50 18 O 1S -0.01557 0.07620 51 1PX -0.06428 0.15200 52 1PY -0.06085 0.11261 53 1PZ 0.11189 0.05322 54 19 O 1S -0.02154 -0.10666 55 1PX 0.09258 0.21972 56 1PY 0.01571 0.08776 57 1PZ -0.10896 0.07938 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.01530 1.12406 3 1PY -0.06546 -0.02237 1.06631 4 1PZ 0.03471 -0.07025 -0.03617 1.05874 5 2 C 1S 0.29647 -0.26164 0.02737 -0.43084 1.12800 6 1PX 0.27200 0.22195 0.05044 -0.62368 -0.03860 7 1PY -0.00978 0.14760 0.12793 -0.08752 -0.05938 8 1PZ 0.41037 -0.64959 -0.02718 -0.16076 -0.02310 9 3 C 1S -0.00472 0.02099 -0.01056 0.01364 0.26398 10 1PX -0.00582 0.01838 -0.00628 0.02076 0.28220 11 1PY 0.00794 -0.02007 0.01547 -0.02228 -0.36381 12 1PZ -0.00015 -0.01690 0.01080 0.00770 0.06416 13 4 C 1S -0.02010 0.00983 -0.01548 -0.00632 -0.01034 14 1PX -0.00975 0.00261 -0.01625 -0.02017 0.00701 15 1PY 0.01067 0.00178 0.00423 -0.01012 0.01384 16 1PZ -0.00793 0.05183 -0.00285 -0.04070 0.00605 17 5 C 1S 0.00013 -0.00266 -0.01287 0.00419 -0.02702 18 1PX 0.00353 -0.04978 -0.00663 0.04054 -0.01249 19 1PY 0.01405 0.01831 0.03191 0.00959 0.01800 20 1PZ 0.00210 0.06472 -0.01958 -0.03761 0.02822 21 6 C 1S 0.28347 0.13192 0.42378 0.20350 0.00338 22 1PX -0.18201 0.30364 -0.21541 -0.33536 0.01657 23 1PY -0.41753 -0.19425 -0.45960 -0.27232 -0.00149 24 1PZ -0.17282 -0.32055 -0.23573 0.17610 -0.00724 25 7 H 1S 0.00448 -0.00273 0.00260 -0.00590 -0.02019 26 8 H 1S 0.57364 0.29150 -0.68487 0.26851 -0.01711 27 9 H 1S -0.02061 0.01550 -0.00107 0.02347 0.57204 28 10 C 1S 0.01939 -0.00406 0.00370 -0.03515 -0.01924 29 1PX 0.03458 -0.06704 -0.00228 -0.01392 -0.01870 30 1PY 0.00335 -0.03135 -0.00145 0.01613 0.02634 31 1PZ -0.01685 0.12531 0.01052 -0.06974 -0.01034 32 11 C 1S 0.00293 -0.00233 0.00010 0.00081 0.01897 33 1PX 0.00379 0.01135 0.00112 -0.00816 0.01277 34 1PY -0.00549 0.00582 -0.00277 -0.00479 -0.02485 35 1PZ -0.00141 -0.02633 -0.00071 0.01996 -0.00206 36 12 H 1S 0.04519 0.02074 0.05783 0.02265 0.01125 37 13 H 1S -0.01909 -0.00394 -0.02089 -0.01341 0.04080 38 14 H 1S -0.00092 -0.00447 -0.00025 0.00488 -0.00763 39 15 H 1S -0.00190 0.00605 -0.00188 -0.00541 0.00486 40 16 H 1S -0.00690 0.00271 -0.00345 0.01462 0.05654 41 17 S 1S -0.00191 -0.00183 -0.00104 0.00452 0.02112 42 1PX -0.00227 0.05600 0.00362 -0.03883 -0.00463 43 1PY -0.00177 -0.08226 -0.01515 0.05999 -0.02251 44 1PZ -0.00586 -0.14344 -0.01021 0.13219 -0.03015 45 1D 0 0.00237 0.01491 0.00250 -0.01424 0.00235 46 1D+1 0.00378 0.02728 0.00315 -0.02761 0.00196 47 1D-1 0.00163 0.00875 0.00159 -0.01159 -0.00325 48 1D+2 0.00208 -0.01684 -0.00231 0.00855 -0.00251 49 1D-2 -0.00056 0.01224 0.00192 -0.00907 -0.00026 50 18 O 1S -0.00108 -0.06637 -0.00884 0.04818 -0.00137 51 1PX -0.00410 0.04140 0.00811 -0.02907 -0.06472 52 1PY 0.00115 0.01047 0.00173 -0.00871 -0.04083 53 1PZ -0.01605 -0.02937 -0.00793 0.03293 0.05665 54 19 O 1S 0.00147 -0.00176 0.00062 -0.00175 0.00078 55 1PX -0.00369 -0.01763 -0.00310 0.02358 0.00194 56 1PY 0.00035 0.04772 0.00678 -0.03269 0.00665 57 1PZ 0.00109 0.08177 0.00627 -0.07009 0.01123 6 7 8 9 10 6 1PX 0.85590 7 1PY -0.02060 0.99626 8 1PZ 0.10047 0.08172 0.89700 9 3 C 1S -0.25817 0.39145 -0.07927 1.10002 10 1PX -0.10777 0.39175 -0.13688 0.01741 0.96570 11 1PY 0.36377 -0.38553 0.07459 0.00375 0.00335 12 1PZ -0.14476 0.05859 0.15146 0.01125 -0.00331 13 4 C 1S 0.01738 -0.02050 -0.00529 0.27422 0.15388 14 1PX 0.00663 0.02383 -0.00168 -0.16497 0.03955 15 1PY -0.02878 0.02055 0.00307 -0.40800 -0.19756 16 1PZ -0.00361 0.01600 0.00110 -0.17143 -0.14820 17 5 C 1S -0.03161 -0.02423 0.01439 -0.01292 -0.00571 18 1PX -0.15341 -0.04712 0.10415 0.02133 0.01049 19 1PY 0.03501 0.00822 -0.00943 0.00744 -0.00790 20 1PZ 0.16989 0.08150 -0.14691 0.02253 0.00891 21 6 C 1S 0.00467 -0.00377 -0.00883 -0.02208 -0.01458 22 1PX 0.04437 0.01270 -0.01822 0.01961 0.00130 23 1PY 0.00367 0.00446 0.02015 0.00451 0.01266 24 1PZ -0.05019 -0.03629 0.04602 0.00120 0.01044 25 7 H 1S 0.01085 -0.02120 0.00432 -0.00876 0.01473 26 8 H 1S -0.00823 -0.01197 -0.00288 0.04526 0.04518 27 9 H 1S -0.16132 -0.65892 -0.41731 -0.02186 -0.02403 28 10 C 1S 0.00524 -0.00333 0.01300 0.33159 -0.43323 29 1PX 0.01972 -0.02010 -0.00131 0.45575 -0.26317 30 1PY 0.00875 0.01607 -0.01045 0.05571 0.00323 31 1PZ -0.03291 -0.03535 0.02590 0.24880 -0.61911 32 11 C 1S -0.02368 0.02527 0.00053 -0.01253 -0.00263 33 1PX 0.01539 0.02309 -0.01828 0.00786 0.00584 34 1PY 0.04065 -0.02744 -0.00536 0.02847 0.02023 35 1PZ -0.05312 -0.01185 0.03209 0.00629 0.00065 36 12 H 1S 0.01259 0.00845 -0.00668 0.04077 0.01945 37 13 H 1S 0.01987 -0.00600 0.06063 0.00439 0.00302 38 14 H 1S 0.00691 -0.01155 0.00078 0.05386 0.02313 39 15 H 1S 0.00011 0.00750 -0.00284 -0.01736 -0.00766 40 16 H 1S -0.04037 0.06024 -0.02048 -0.00681 0.00588 41 17 S 1S 0.08521 0.03858 -0.07201 -0.00070 0.00401 42 1PX -0.01101 -0.00062 0.00518 0.00689 0.00036 43 1PY 0.03276 0.01487 -0.01046 -0.01495 -0.02697 44 1PZ -0.07267 -0.02840 0.05660 -0.01865 -0.03154 45 1D 0 0.00701 0.00542 -0.00575 0.00260 0.00275 46 1D+1 -0.00954 -0.00835 0.00856 0.00210 0.00482 47 1D-1 -0.04414 -0.02222 0.03332 0.00312 0.00537 48 1D+2 -0.00159 -0.00329 0.00300 -0.00570 -0.00192 49 1D-2 -0.02256 -0.01332 0.01615 -0.00138 0.00066 50 18 O 1S 0.06187 0.03364 -0.04866 -0.00968 -0.01320 51 1PX -0.19652 -0.10838 0.18837 0.01328 -0.01444 52 1PY -0.13300 -0.04373 0.11004 -0.00869 0.00568 53 1PZ 0.21531 0.10351 -0.15420 -0.01205 -0.00988 54 19 O 1S -0.00404 -0.00292 0.00437 0.00036 0.00239 55 1PX 0.02255 0.01154 -0.02053 -0.00373 -0.00642 56 1PY -0.02008 -0.00984 0.01086 0.00810 0.00974 57 1PZ 0.03910 0.01663 -0.03043 0.00903 0.01380 11 12 13 14 15 11 1PY 0.96930 12 1PZ -0.00394 0.97306 13 4 C 1S 0.40855 0.17186 1.08530 14 1PX -0.22187 -0.16043 -0.00221 0.93229 15 1PY -0.47124 -0.25243 -0.00929 -0.00451 0.94338 16 1PZ -0.26591 0.10186 -0.00435 -0.00799 -0.00211 17 5 C 1S -0.01664 -0.00551 0.26720 0.40134 -0.02932 18 1PX 0.03672 0.01130 -0.39845 -0.40395 0.04173 19 1PY 0.01326 -0.00350 0.01434 0.03099 0.08679 20 1PZ 0.02232 0.00541 -0.26262 -0.41715 0.02296 21 6 C 1S 0.00335 -0.00973 -0.00171 -0.00421 0.00062 22 1PX -0.03429 0.03096 -0.00115 -0.00354 0.02040 23 1PY -0.01761 -0.00903 -0.00645 -0.01528 0.00118 24 1PZ 0.02622 -0.02071 0.02172 0.03444 -0.00415 25 7 H 1S -0.01345 0.00280 0.05356 -0.02923 -0.06496 26 8 H 1S -0.05097 0.00355 0.00539 0.00403 -0.00335 27 9 H 1S 0.02701 -0.01490 0.03911 -0.02198 -0.05029 28 10 C 1S -0.04448 -0.23942 -0.01139 0.00811 0.01054 29 1PX 0.00626 -0.62393 -0.01356 0.00635 0.02351 30 1PY 0.15468 -0.17269 -0.02352 0.00140 0.02386 31 1PZ -0.16041 0.57940 -0.00824 -0.00335 0.00944 32 11 C 1S -0.01636 -0.00449 0.33246 -0.23166 0.43332 33 1PX -0.00423 -0.00503 0.24159 0.19372 0.36118 34 1PY 0.02942 0.01763 -0.45961 0.36252 -0.40613 35 1PZ 0.00587 0.01072 0.07236 -0.39449 -0.01418 36 12 H 1S 0.05096 0.02017 -0.01211 -0.01554 0.01202 37 13 H 1S -0.00303 0.00418 0.04557 0.06104 -0.00531 38 14 H 1S 0.06868 0.02652 -0.00789 0.01689 0.00158 39 15 H 1S -0.02227 -0.00836 -0.00815 -0.01128 -0.01651 40 16 H 1S 0.01517 0.00844 -0.01741 0.00925 0.02096 41 17 S 1S -0.00227 -0.00401 -0.01453 -0.01119 0.00363 42 1PX -0.01748 0.00902 -0.02223 -0.04348 0.00541 43 1PY 0.01055 0.01292 -0.00228 0.00485 0.00829 44 1PZ 0.00848 0.01667 0.01309 0.02568 -0.00459 45 1D 0 -0.00499 0.00059 -0.00590 -0.00779 0.00088 46 1D+1 0.00155 -0.00432 -0.00073 -0.00751 0.00031 47 1D-1 -0.00172 -0.00303 0.00605 0.01044 -0.00182 48 1D+2 0.00942 -0.00428 0.00941 0.01619 -0.00329 49 1D-2 0.00147 -0.00157 0.00029 -0.00224 -0.00167 50 18 O 1S 0.00149 0.00909 -0.00315 -0.00240 0.00240 51 1PX -0.01214 0.03092 0.02067 0.02190 -0.00478 52 1PY 0.00945 -0.01561 -0.00112 0.00660 -0.00150 53 1PZ 0.00645 0.00587 -0.02079 -0.02337 0.00804 54 19 O 1S 0.00368 -0.00322 0.00733 0.01073 -0.00175 55 1PX -0.00509 0.00417 -0.01489 -0.01199 0.00489 56 1PY -0.00931 0.00007 -0.00068 -0.00438 -0.00298 57 1PZ -0.00976 -0.00510 -0.01471 -0.02737 0.00327 16 17 18 19 20 16 1PZ 0.93960 17 5 C 1S 0.23229 1.12157 18 1PX -0.41270 0.04329 1.06007 19 1PY 0.02399 0.05751 0.02661 1.07336 20 1PZ -0.00865 -0.01482 -0.05034 0.03880 1.09466 21 6 C 1S 0.00157 0.29483 0.10931 -0.42900 0.21878 22 1PX -0.01682 -0.10474 0.34566 0.13652 -0.43977 23 1PY 0.00081 0.41959 0.13110 -0.44365 0.31989 24 1PZ 0.01196 -0.25298 -0.33724 0.30521 0.28807 25 7 H 1S -0.02891 -0.00800 0.01146 0.00173 0.00935 26 8 H 1S 0.00524 0.03928 0.00144 -0.05073 0.04203 27 9 H 1S -0.01916 0.01052 0.00283 -0.00371 -0.00688 28 10 C 1S 0.00544 0.01854 -0.03250 0.00018 -0.01248 29 1PX 0.00316 0.02935 -0.02425 -0.00214 -0.03858 30 1PY 0.00261 0.00902 0.00093 -0.00100 -0.01632 31 1PZ 0.01364 0.00039 -0.05013 0.00983 0.03822 32 11 C 1S -0.07304 -0.01933 0.00641 -0.01339 0.00687 33 1PX -0.39917 -0.03278 0.00167 0.00248 0.04708 34 1PY -0.01108 0.00219 -0.02062 -0.00307 -0.00965 35 1PZ 0.68158 -0.00955 0.03377 0.00078 -0.03468 36 12 H 1S -0.00224 0.56362 0.30477 0.68842 0.26683 37 13 H 1S 0.02660 -0.02178 -0.00246 0.02215 -0.01157 38 14 H 1S 0.01345 -0.01938 0.02080 -0.00046 0.01096 39 15 H 1S -0.00694 0.05551 -0.06164 0.00974 -0.04187 40 16 H 1S 0.00931 0.00494 -0.00360 -0.00155 -0.00648 41 17 S 1S -0.00727 0.01586 0.05822 -0.02037 -0.07933 42 1PX 0.03362 -0.06048 -0.08121 0.02660 0.16106 43 1PY -0.01321 0.02364 0.05500 0.01582 -0.08027 44 1PZ -0.01229 0.12178 0.23898 -0.05691 -0.31090 45 1D 0 0.00117 0.00666 0.01912 -0.00991 -0.00915 46 1D+1 0.00489 -0.02524 -0.04781 0.01552 0.07047 47 1D-1 -0.00230 0.01018 0.00664 0.00922 -0.00954 48 1D+2 -0.00488 0.00951 0.00303 -0.00716 -0.02343 49 1D-2 0.00445 -0.00719 -0.01652 0.00128 0.02899 50 18 O 1S 0.00025 0.00838 0.03064 -0.00006 -0.03564 51 1PX -0.00119 0.01149 -0.01427 0.01301 0.00998 52 1PY -0.00210 -0.00624 -0.01877 0.01087 0.03680 53 1PZ 0.00289 -0.03084 -0.03291 0.00997 0.04175 54 19 O 1S -0.00475 0.00275 -0.00486 -0.00085 -0.00644 55 1PX -0.00800 0.02007 0.06038 -0.01226 -0.06103 56 1PY 0.00486 -0.00963 -0.01163 -0.00929 0.02118 57 1PZ 0.01429 -0.05719 -0.09706 0.02023 0.13786 21 22 23 24 25 21 6 C 1S 1.11122 22 1PX 0.03662 0.96948 23 1PY -0.00330 -0.00209 0.95410 24 1PZ 0.06540 0.09033 0.00475 0.96206 25 7 H 1S -0.00130 -0.00189 -0.00192 0.00240 0.84181 26 8 H 1S -0.01435 0.01581 0.00502 -0.00163 -0.00384 27 9 H 1S 0.04498 -0.03045 -0.05434 -0.02058 0.01791 28 10 C 1S 0.00405 -0.00217 0.00089 -0.00086 0.55697 29 1PX 0.00729 -0.01412 0.00061 0.00930 -0.24021 30 1PY 0.00162 -0.00459 0.00099 0.00365 -0.71810 31 1PZ 0.00259 0.01753 -0.00392 -0.02166 -0.28315 32 11 C 1S 0.02061 0.00199 0.02487 -0.02469 0.00654 33 1PX 0.02909 -0.06161 0.03953 0.02750 -0.00674 34 1PY -0.01466 -0.02470 -0.01770 0.03869 0.00071 35 1PZ -0.01714 0.11517 -0.02998 -0.08363 -0.00150 36 12 H 1S -0.01247 -0.00920 -0.00263 0.02019 0.00952 37 13 H 1S 0.57070 0.54114 -0.00699 0.58644 -0.00052 38 14 H 1S 0.00380 -0.00052 0.00337 -0.00507 0.00629 39 15 H 1S -0.00621 -0.00340 -0.00760 0.01234 -0.00154 40 16 H 1S -0.00205 0.00430 0.00214 -0.00139 0.00391 41 17 S 1S -0.00141 -0.07378 0.00666 0.06502 0.00025 42 1PX -0.00239 -0.00404 0.00074 0.01083 -0.00139 43 1PY -0.01362 -0.05072 0.00080 0.06671 0.00153 44 1PZ 0.01954 0.09571 0.00258 -0.10421 0.00002 45 1D 0 0.00556 0.00082 0.00642 -0.00866 -0.00041 46 1D+1 -0.00277 -0.00365 -0.00301 0.00824 0.00015 47 1D-1 -0.00091 0.03298 -0.00336 -0.02872 -0.00053 48 1D+2 0.00165 0.01682 0.00059 -0.01730 0.00069 49 1D-2 0.00278 0.01578 0.00065 -0.01769 -0.00005 50 18 O 1S -0.00371 -0.00783 0.00050 0.01319 0.00077 51 1PX 0.00247 0.06886 -0.00673 -0.06666 -0.00233 52 1PY 0.00150 0.05381 -0.00166 -0.04922 -0.00021 53 1PZ -0.02320 -0.11078 -0.00083 0.11842 0.00166 54 19 O 1S -0.00095 0.00424 -0.00083 -0.00557 0.00027 55 1PX 0.00522 -0.01665 0.00481 0.01433 -0.00041 56 1PY 0.00938 0.01002 0.00268 -0.01853 -0.00111 57 1PZ -0.01447 -0.07340 -0.00129 0.07584 -0.00058 26 27 28 29 30 26 8 H 1S 0.82742 27 9 H 1S -0.01192 0.85486 28 10 C 1S -0.00505 -0.00896 1.12360 29 1PX -0.01086 -0.01305 -0.05738 1.03872 30 1PY 0.00038 -0.00866 -0.00702 -0.02436 1.14752 31 1PZ 0.00239 0.01275 -0.03329 0.00216 0.01669 32 11 C 1S 0.00478 -0.00759 -0.01892 0.00499 -0.01668 33 1PX 0.00636 -0.00412 0.01719 -0.07313 -0.01170 34 1PY -0.00393 0.01059 0.00601 -0.01312 -0.00937 35 1PZ -0.00488 0.00178 0.00465 0.08701 0.05173 36 12 H 1S -0.00952 0.00889 -0.00617 -0.00932 -0.00431 37 13 H 1S -0.01246 -0.01485 0.00453 0.00834 0.00184 38 14 H 1S -0.00055 0.00977 0.00696 -0.00267 0.00514 39 15 H 1S 0.00082 -0.00334 0.00063 0.00305 0.01121 40 16 H 1S 0.01047 0.00190 0.55482 -0.49433 0.62995 41 17 S 1S 0.00836 0.00612 0.00298 -0.01042 -0.00607 42 1PX -0.00132 -0.00828 -0.00446 0.00195 0.00408 43 1PY -0.00081 -0.02602 0.00344 -0.01182 -0.00941 44 1PZ 0.00291 -0.00589 0.00235 0.01308 0.00263 45 1D 0 0.00019 -0.00216 -0.00086 -0.00142 0.00033 46 1D+1 -0.00225 0.00468 -0.00081 -0.00043 0.00036 47 1D-1 -0.00364 0.00618 -0.00185 0.00556 0.00384 48 1D+2 -0.00083 0.00021 0.00135 -0.00149 -0.00143 49 1D-2 -0.00115 0.00749 -0.00027 0.00241 0.00134 50 18 O 1S 0.00461 -0.00320 0.00378 -0.00381 -0.00444 51 1PX -0.01146 -0.00765 -0.00866 0.02640 0.01525 52 1PY -0.00715 -0.00724 -0.00070 0.00055 0.00101 53 1PZ 0.01701 -0.00370 0.00929 -0.01654 -0.01219 54 19 O 1S -0.00087 0.00194 0.00045 0.00034 -0.00012 55 1PX 0.00387 -0.00190 0.00052 -0.00437 -0.00237 56 1PY -0.00024 0.00920 -0.00223 0.00730 0.00538 57 1PZ 0.00069 0.00158 -0.00149 -0.00708 -0.00134 31 32 33 34 35 31 1PZ 1.01775 32 11 C 1S 0.00166 1.12079 33 1PX 0.11997 -0.02808 1.11312 34 1PY 0.03584 0.05685 0.04306 1.06566 35 1PZ -0.20021 -0.01155 0.02741 0.02325 1.10121 36 12 H 1S 0.00004 -0.00962 -0.00161 0.00954 0.00164 37 13 H 1S -0.00422 -0.00647 -0.01323 0.00607 0.00710 38 14 H 1S -0.00230 0.55656 0.29588 0.68443 0.31140 39 15 H 1S 0.00323 0.55576 -0.68893 0.04935 -0.41877 40 16 H 1S -0.11318 0.00138 -0.00626 -0.01050 -0.00377 41 17 S 1S 0.02909 0.00366 -0.01703 -0.01197 0.03437 42 1PX -0.01959 -0.00313 0.01110 0.00627 -0.01916 43 1PY 0.03619 0.00146 -0.00742 -0.00540 0.01608 44 1PZ -0.01289 0.00427 -0.04098 -0.01595 0.06765 45 1D 0 -0.00066 0.00049 -0.00508 -0.00233 0.00900 46 1D+1 -0.00150 -0.00038 0.01075 0.00350 -0.01678 47 1D-1 -0.01608 -0.00117 0.00100 0.00210 -0.00448 48 1D+2 0.00734 -0.00075 0.00187 0.00239 -0.00561 49 1D-2 -0.00509 -0.00025 0.00230 0.00137 -0.00434 50 18 O 1S 0.02065 0.00137 -0.00570 -0.00377 0.01146 51 1PX -0.07827 -0.00291 0.01864 0.01119 -0.03626 52 1PY -0.00104 -0.00029 -0.00275 -0.00042 0.00371 53 1PZ 0.05623 0.00358 0.00487 -0.00462 -0.00050 54 19 O 1S 0.00083 -0.00006 0.00331 0.00156 -0.00626 55 1PX 0.01052 0.00178 -0.02357 -0.01044 0.04160 56 1PY -0.02226 -0.00087 0.00020 0.00096 -0.00154 57 1PZ 0.00619 -0.00125 0.01748 0.00551 -0.02686 36 37 38 39 40 36 12 H 1S 0.82859 37 13 H 1S -0.01421 0.85344 38 14 H 1S 0.01705 -0.00354 0.83867 39 15 H 1S 0.00487 0.01047 0.00806 0.83810 40 16 H 1S -0.00312 0.00059 -0.00187 0.03855 0.83967 41 17 S 1S -0.00092 0.00700 0.00132 -0.00238 -0.00080 42 1PX 0.00117 -0.00710 -0.00163 -0.00194 0.00268 43 1PY 0.01253 0.00595 0.00134 -0.00109 -0.00445 44 1PZ 0.01313 0.01426 0.00138 0.00047 -0.00373 45 1D 0 -0.00079 -0.00159 0.00018 -0.00068 0.00096 46 1D+1 0.00289 -0.00126 -0.00017 -0.00017 0.00047 47 1D-1 0.01001 -0.00025 -0.00030 0.00149 0.00138 48 1D+2 -0.00462 0.00061 -0.00009 0.00147 -0.00103 49 1D-2 0.00216 -0.00208 -0.00015 0.00028 0.00018 50 18 O 1S 0.00406 0.00413 0.00007 -0.00080 -0.00225 51 1PX 0.01101 -0.00275 -0.00036 0.00314 0.00341 52 1PY 0.01464 -0.00136 -0.00025 0.00098 0.00037 53 1PZ -0.00030 0.00621 -0.00019 -0.00381 -0.00496 54 19 O 1S -0.00003 0.00051 0.00003 0.00090 -0.00016 55 1PX 0.00054 0.00301 0.00082 -0.00241 -0.00058 56 1PY -0.00507 -0.00443 -0.00015 0.00037 0.00257 57 1PZ -0.00387 -0.00211 -0.00059 -0.00169 0.00220 41 42 43 44 45 41 17 S 1S 1.87621 42 1PX -0.12422 0.78379 43 1PY 0.22282 -0.05924 0.86206 44 1PZ -0.08115 0.00713 -0.01609 0.82471 45 1D 0 0.07077 -0.05971 0.09002 -0.00732 0.05996 46 1D+1 -0.06503 0.05626 -0.06485 0.03883 -0.01317 47 1D-1 -0.04749 0.00992 -0.03891 -0.02833 -0.01188 48 1D+2 -0.07070 0.10687 0.00622 0.03291 -0.03903 49 1D-2 -0.12452 0.00047 -0.07627 0.01285 -0.07772 50 18 O 1S 0.04464 -0.15185 -0.29188 -0.06373 -0.04646 51 1PX 0.16761 0.22938 -0.50825 -0.14488 0.00563 52 1PY 0.10101 -0.39342 -0.38217 -0.21109 -0.13061 53 1PZ 0.05735 -0.14640 -0.29897 0.50502 -0.15445 54 19 O 1S 0.06778 0.34651 0.00771 0.10621 -0.04697 55 1PX -0.17775 -0.59306 0.05756 -0.38423 0.09438 56 1PY -0.10135 -0.09171 0.53968 -0.05720 -0.07409 57 1PZ -0.02916 -0.37010 -0.00329 0.47040 0.17450 46 47 48 49 50 46 1D+1 0.09234 47 1D-1 0.03891 0.03758 48 1D+2 0.04245 0.00363 0.10779 49 1D-2 0.05702 0.05210 0.03331 0.16572 50 18 O 1S 0.03743 0.04909 -0.00704 0.09144 1.88900 51 1PX -0.03344 0.08781 -0.26801 0.03255 -0.10068 52 1PY 0.18578 0.12646 0.14021 0.30089 -0.17366 53 1PZ -0.12517 -0.10716 -0.04440 0.13708 -0.09092 54 19 O 1S 0.05773 0.01615 0.07974 0.04493 0.04103 55 1PX -0.23811 -0.07341 -0.21427 -0.16110 -0.05455 56 1PY 0.02222 0.11397 -0.09483 0.33894 0.09877 57 1PZ 0.18028 0.04172 -0.15767 -0.06849 -0.01586 51 52 53 54 55 51 1PX 1.56520 52 1PY -0.17896 1.57740 53 1PZ 0.01247 -0.03357 1.59255 54 19 O 1S -0.05434 0.09272 -0.00501 1.87575 55 1PX 0.11432 -0.11881 0.10148 0.24971 1.44270 56 1PY 0.22673 0.07466 0.13110 0.03293 -0.08895 57 1PZ 0.12176 -0.00821 -0.21997 0.07561 -0.05142 56 57 56 1PY 1.66680 57 1PZ -0.00534 1.64344 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10465 2 1PX 0.00000 1.12406 3 1PY 0.00000 0.00000 1.06631 4 1PZ 0.00000 0.00000 0.00000 1.05874 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12800 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.85590 7 1PY 0.00000 0.99626 8 1PZ 0.00000 0.00000 0.89700 9 3 C 1S 0.00000 0.00000 0.00000 1.10002 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96570 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 0.96930 12 1PZ 0.00000 0.97306 13 4 C 1S 0.00000 0.00000 1.08530 14 1PX 0.00000 0.00000 0.00000 0.93229 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94338 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93960 17 5 C 1S 0.00000 1.12157 18 1PX 0.00000 0.00000 1.06007 19 1PY 0.00000 0.00000 0.00000 1.07336 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09466 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11122 22 1PX 0.00000 0.96948 23 1PY 0.00000 0.00000 0.95410 24 1PZ 0.00000 0.00000 0.00000 0.96206 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84181 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.82742 27 9 H 1S 0.00000 0.85486 28 10 C 1S 0.00000 0.00000 1.12360 29 1PX 0.00000 0.00000 0.00000 1.03872 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14752 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.01775 32 11 C 1S 0.00000 1.12079 33 1PX 0.00000 0.00000 1.11312 34 1PY 0.00000 0.00000 0.00000 1.06566 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 0.82859 37 13 H 1S 0.00000 0.85344 38 14 H 1S 0.00000 0.00000 0.83867 39 15 H 1S 0.00000 0.00000 0.00000 0.83810 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83967 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 17 S 1S 1.87621 42 1PX 0.00000 0.78379 43 1PY 0.00000 0.00000 0.86206 44 1PZ 0.00000 0.00000 0.00000 0.82471 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.05996 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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+1 0.09234 47 1D-1 0.00000 0.03758 48 1D+2 0.00000 0.00000 0.10779 49 1D-2 0.00000 0.00000 0.00000 0.16572 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88900 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.56520 52 1PY 0.00000 1.57740 53 1PZ 0.00000 0.00000 1.59255 54 19 O 1S 0.00000 0.00000 0.00000 1.87575 55 1PX 0.00000 0.00000 0.00000 0.00000 1.44270 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 1.66680 57 1PZ 0.00000 1.64344 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12406 3 1PY 1.06631 4 1PZ 1.05874 5 2 C 1S 1.12800 6 1PX 0.85590 7 1PY 0.99626 8 1PZ 0.89700 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96930 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93960 17 5 C 1S 1.12157 18 1PX 1.06007 19 1PY 1.07336 20 1PZ 1.09466 21 6 C 1S 1.11122 22 1PX 0.96948 23 1PY 0.95410 24 1PZ 0.96206 25 7 H 1S 0.84181 26 8 H 1S 0.82742 27 9 H 1S 0.85486 28 10 C 1S 1.12360 29 1PX 1.03872 30 1PY 1.14752 31 1PZ 1.01775 32 11 C 1S 1.12079 33 1PX 1.11312 34 1PY 1.06566 35 1PZ 1.10121 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.83867 39 15 H 1S 0.83810 40 16 H 1S 0.83967 41 17 S 1S 1.87621 42 1PX 0.78379 43 1PY 0.86206 44 1PZ 0.82471 45 1D 0 0.05996 46 1D+1 0.09234 47 1D-1 0.03758 48 1D+2 0.10779 49 1D-2 0.16572 50 18 O 1S 1.88900 51 1PX 1.56520 52 1PY 1.57740 53 1PZ 1.59255 54 19 O 1S 1.87575 55 1PX 1.44270 56 1PY 1.66680 57 1PZ 1.64344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900568 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996858 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854865 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828591 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853437 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838674 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810151 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628684 Mulliken charges: 1 1 C -0.353759 2 C 0.122851 3 C -0.008086 4 C 0.099432 5 C -0.349666 6 C 0.003142 7 H 0.158193 8 H 0.172581 9 H 0.145135 10 C -0.327583 11 C -0.400773 12 H 0.171409 13 H 0.146563 14 H 0.161326 15 H 0.161896 16 H 0.160330 17 S 1.189849 18 O -0.624157 19 O -0.628684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181177 2 C 0.267986 3 C -0.008086 4 C 0.099432 5 C -0.178257 6 C 0.149705 10 C -0.009061 11 C -0.077551 17 S 1.189849 18 O -0.624157 19 O -0.628684 APT charges: 1 1 C -0.744503 2 C 0.339056 3 C -0.023543 4 C 0.219171 5 C -0.612376 6 C 0.309508 7 H 0.215833 8 H 0.217045 9 H 0.145210 10 C -0.397924 11 C -0.519299 12 H 0.185962 13 H 0.163259 14 H 0.218240 15 H 0.170381 16 H 0.166712 17 S 1.275761 18 O -0.566519 19 O -0.762003 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527457 2 C 0.484266 3 C -0.023543 4 C 0.219171 5 C -0.426414 6 C 0.472767 10 C -0.015379 11 C -0.130678 17 S 1.275761 18 O -0.566519 19 O -0.762003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3392 Z= 0.0812 Tot= 2.4971 N-N= 3.477634899803D+02 E-N=-6.237546706472D+02 KE=-3.449011144268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.928016 2 O -1.109360 -1.039652 3 O -1.070087 -0.910565 4 O -1.018431 -1.022804 5 O -0.994986 -1.003380 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775786 9 O -0.749832 -0.639440 10 O -0.719564 -0.713608 11 O -0.636351 -0.628317 12 O -0.612123 -0.580060 13 O -0.603502 -0.608309 14 O -0.586160 -0.493942 15 O -0.547640 -0.401865 16 O -0.543858 -0.468379 17 O -0.528223 -0.520665 18 O -0.521176 -0.435083 19 O -0.514936 -0.520561 20 O -0.494117 -0.478172 21 O -0.473590 -0.384965 22 O -0.457187 -0.441301 23 O -0.444287 -0.383653 24 O -0.437595 -0.394345 25 O -0.426628 -0.333366 26 O -0.405888 -0.387266 27 O -0.375552 -0.363659 28 O -0.350535 -0.278887 29 O -0.314145 -0.337442 30 V -0.032862 -0.297191 31 V -0.015024 -0.161492 32 V 0.014974 -0.156395 33 V 0.024362 -0.268640 34 V 0.047544 -0.207679 35 V 0.079102 -0.202452 36 V 0.097065 -0.080014 37 V 0.130782 -0.220405 38 V 0.134651 -0.223532 39 V 0.148246 -0.239205 40 V 0.163242 -0.183416 41 V 0.169336 -0.213332 42 V 0.184621 -0.243093 43 V 0.193209 -0.210250 44 V 0.202724 -0.185521 45 V 0.207500 -0.241320 46 V 0.209043 -0.240922 47 V 0.211132 -0.227796 48 V 0.215971 -0.239457 49 V 0.219400 -0.240659 50 V 0.221915 -0.234872 51 V 0.226232 -0.247095 52 V 0.233679 -0.249049 53 V 0.269961 -0.070478 54 V 0.280093 -0.125985 55 V 0.285779 -0.105896 56 V 0.291387 -0.109248 57 V 0.322452 -0.042689 Total kinetic energy from orbitals=-3.449011144267D+01 Exact polarizability: 120.737 11.407 119.329 18.433 3.485 76.846 Approx polarizability: 95.246 15.571 98.093 20.924 3.372 65.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.4759 -1.1711 -0.8295 -0.1756 0.3245 0.5176 Low frequencies --- 1.7282 57.3978 91.8967 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2479124 41.3798147 34.4265458 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.4759 57.3978 91.8967 Red. masses -- 9.1990 3.7855 7.4139 Frc consts -- 1.1145 0.0073 0.0369 IR Inten -- 35.5269 0.1063 6.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 16 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7936 175.8551 222.9858 Red. masses -- 6.3134 10.7397 5.6717 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2282 6.3280 16.4920 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 7 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 8 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 13 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 14 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 15 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7490 307.3493 329.2982 Red. masses -- 4.4656 12.7380 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1916 57.4853 7.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1324 402.0493 429.1187 Red. masses -- 11.7565 2.5724 3.0362 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9610 0.1840 7.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 5 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 8 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 9 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 13 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 14 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 15 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 16 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9122 492.4310 550.1953 Red. masses -- 2.7986 3.6323 3.5550 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3059 3.6338 2.4773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 14 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2462 604.6217 721.5801 Red. masses -- 1.1494 1.4049 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5011 4.0214 4.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 2 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 3 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 4 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 5 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 6 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 7 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 8 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 9 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 10 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 13 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 14 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 15 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7297 824.2751 840.9492 Red. masses -- 1.3367 5.2221 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6937 0.1224 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5512 920.2013 945.9425 Red. masses -- 2.6210 1.4090 1.5571 Frc consts -- 1.1516 0.7029 0.8209 IR Inten -- 4.6632 4.4365 7.6749 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 8 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 13 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 14 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0953 981.8004 988.0846 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4859 13.3696 44.1602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 13 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0054 1039.1615 1137.3057 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1755 115.9145 13.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 8 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 9 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 10 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 11 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 12 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 13 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 14 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 15 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 16 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7196 1160.5652 1182.5714 Red. masses -- 1.4847 11.1912 1.0784 Frc consts -- 1.1503 8.8811 0.8885 IR Inten -- 40.8719 200.9622 2.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5216 1305.5633 1328.9160 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3015 15.3368 17.5522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 2 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 7 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 8 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 10 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 11 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 13 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 14 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 15 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 16 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2674 1371.2743 1435.2514 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1501 31.9693 6.5417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 8 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 14 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 1499.9709 1604.8937 1763.8497 Red. masses -- 10.2211 8.7244 9.9427 Frc consts -- 13.5492 13.2397 18.2254 IR Inten -- 258.6722 48.8281 7.7306 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 15 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 16 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 17 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1986 2723.4154 2729.5729 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0173 37.1315 41.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 8 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 13 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 14 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 15 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 16 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 2736.1527 2739.2797 2750.0870 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5944 34.8419 135.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 2769.2537 2780.2969 2790.1346 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5017 217.5198 151.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 8 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 9 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 10 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 13 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 14 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1157.744671915.386422100.95697 X 0.99861 -0.02360 0.04719 Y 0.02259 0.99950 0.02198 Z -0.04768 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55884 0.94223 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.2 (Joules/Mol) 82.43264 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.76 253.02 320.83 (Kelvin) 376.60 442.21 473.79 489.37 578.46 617.41 654.52 708.50 791.61 862.18 869.91 1038.19 1127.61 1185.95 1209.94 1242.46 1323.96 1361.00 1366.97 1412.59 1421.63 1476.19 1495.12 1636.33 1649.87 1669.79 1701.45 1790.59 1878.41 1912.01 1934.10 1972.96 2065.00 2158.12 2309.08 2537.78 2544.04 3918.38 3927.24 3936.71 3941.21 3956.76 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103181D-43 -43.986400 -101.282429 Total V=0 0.273572D+17 16.437072 37.847757 Vib (Bot) 0.155990D-57 -57.806904 -133.105315 Vib (Bot) 1 0.359881D+01 0.556159 1.280603 Vib (Bot) 2 0.223660D+01 0.349589 0.804958 Vib (Bot) 3 0.139246D+01 0.143783 0.331073 Vib (Bot) 4 0.114375D+01 0.058333 0.134316 Vib (Bot) 5 0.885952D+00 -0.052590 -0.121092 Vib (Bot) 6 0.741413D+00 -0.129940 -0.299197 Vib (Bot) 7 0.616181D+00 -0.210292 -0.484214 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566246 Vib (Bot) 9 0.545874D+00 -0.262907 -0.605367 Vib (Bot) 10 0.442654D+00 -0.353936 -0.814967 Vib (Bot) 11 0.406318D+00 -0.391134 -0.900620 Vib (Bot) 12 0.375461D+00 -0.425435 -0.979600 Vib (Bot) 13 0.335994D+00 -0.473668 -1.090662 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254645 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388807 Vib (Bot) 16 0.245789D+00 -0.609437 -1.403281 Vib (V=0) 0.413588D+03 2.616568 6.024871 Vib (V=0) 1 0.413338D+01 0.616305 1.419095 Vib (V=0) 2 0.279181D+01 0.445886 1.026690 Vib (V=0) 3 0.197951D+01 0.296558 0.682849 Vib (V=0) 4 0.174827D+01 0.242608 0.558626 Vib (V=0) 5 0.151731D+01 0.181073 0.416936 Vib (V=0) 6 0.139426D+01 0.144342 0.332361 Vib (V=0) 7 0.129352D+01 0.111774 0.257370 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124026D+01 0.093511 0.215318 Vib (V=0) 10 0.116779D+01 0.067364 0.155112 Vib (V=0) 11 0.114428D+01 0.058532 0.134774 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110241D+01 0.042341 0.097494 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772662D+06 5.887990 13.557597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006105 0.000001978 -0.000007425 2 6 -0.000001668 -0.000004276 0.000006874 3 6 0.000002498 -0.000002096 0.000000204 4 6 -0.000003419 0.000000432 -0.000001065 5 6 0.000002934 0.000000914 0.000000218 6 6 0.000003008 -0.000002626 0.000001839 7 1 0.000000648 0.000000029 0.000000287 8 1 0.000000731 -0.000000379 0.000000992 9 1 0.000000007 0.000000395 0.000000025 10 6 -0.000000669 0.000001970 -0.000000094 11 6 0.000000976 -0.000000219 -0.000000341 12 1 -0.000001079 0.000000914 0.000001766 13 1 -0.000001254 0.000001040 0.000000959 14 1 0.000000169 -0.000000065 -0.000000106 15 1 -0.000000109 -0.000000047 0.000000386 16 1 0.000000141 -0.000000285 -0.000000023 17 16 -0.000002443 -0.000002270 -0.000004555 18 8 0.000004351 0.000004057 0.000000273 19 8 0.000001285 0.000000533 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007425 RMS 0.000002306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011048 RMS 0.000001964 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61818 0.75672 0.76880 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 0.77735 -0.21983 -0.18901 0.18259 -0.16065 R2 R11 D1 R1 D11 1 0.15877 -0.15193 0.14973 -0.14619 -0.14246 Angle between quadratic step and forces= 77.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67311 0.00001 0.00000 -0.00006 -0.00006 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A7 2.04568 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58672 0.00000 0.00000 0.00000 0.00000 1.58672 A9 1.66689 0.00000 0.00000 0.00002 0.00002 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A20 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08074 0.00001 0.00000 0.00003 0.00003 2.08077 D1 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D2 2.91554 0.00000 0.00000 0.00000 0.00000 2.91553 D3 1.15153 0.00000 0.00000 -0.00002 -0.00002 1.15151 D4 2.78780 0.00000 0.00000 -0.00002 -0.00002 2.78777 D5 -0.06798 0.00000 0.00000 -0.00001 -0.00001 -0.06798 D6 -1.83198 0.00000 0.00000 -0.00003 -0.00003 -1.83201 D7 0.00407 0.00000 0.00000 -0.00001 -0.00001 0.00406 D8 -3.00291 0.00000 0.00000 -0.00004 -0.00004 -3.00296 D9 2.98920 0.00000 0.00000 0.00000 0.00000 2.98920 D10 -0.01778 0.00000 0.00000 -0.00004 -0.00004 -0.01782 D11 0.53468 0.00000 0.00000 0.00001 0.00001 0.53469 D12 -2.58967 0.00000 0.00000 0.00001 0.00001 -2.58967 D13 -2.88149 0.00000 0.00000 0.00000 0.00000 -2.88149 D14 0.27735 0.00000 0.00000 -0.00001 -0.00001 0.27734 D15 -1.19434 0.00000 0.00000 0.00002 0.00002 -1.19432 D16 1.96449 0.00000 0.00000 0.00001 0.00001 1.96450 D17 -0.89807 0.00000 0.00000 -0.00007 -0.00007 -0.89814 D18 1.19692 0.00000 0.00000 -0.00008 -0.00008 1.19683 D19 -3.03640 0.00000 0.00000 -0.00008 -0.00008 -3.03648 D20 -0.07310 0.00000 0.00000 0.00001 0.00001 -0.07309 D21 3.07357 0.00000 0.00000 0.00000 0.00000 3.07357 D22 3.05059 0.00000 0.00000 0.00002 0.00002 3.05061 D23 -0.08592 0.00000 0.00000 0.00000 0.00000 -0.08592 D24 -0.02709 0.00000 0.00000 0.00000 0.00000 -0.02709 D25 3.11138 0.00000 0.00000 0.00000 0.00000 3.11138 D26 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D27 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D28 -0.41271 0.00000 0.00000 -0.00004 -0.00004 -0.41275 D29 3.09135 0.00000 0.00000 0.00005 0.00005 3.09140 D30 2.72391 0.00000 0.00000 -0.00003 -0.00003 2.72388 D31 -0.05522 0.00000 0.00000 0.00007 0.00007 -0.05515 D32 3.12880 0.00000 0.00000 0.00002 0.00002 3.12882 D33 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D34 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D35 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D36 0.46920 0.00000 0.00000 0.00004 0.00004 0.46924 D37 -2.80847 0.00000 0.00000 0.00008 0.00008 -2.80839 D38 -3.04721 0.00000 0.00000 -0.00006 -0.00006 -3.04726 D39 -0.04169 0.00000 0.00000 -0.00002 -0.00002 -0.04170 D40 1.85578 0.00000 0.00000 0.00009 0.00009 1.85587 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.920293D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0586 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1642 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6174 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2126 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4171 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2091 -DE/DX = 0.0 ! ! A8 A(3,2,18) 90.9124 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6511 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0405 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2062 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.462 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2289 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.488 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9027 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8065 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3351 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4027 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4462 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5166 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.037 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.41 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6212 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0479 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 65.9778 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7291 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8947 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -104.9648 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2329 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0542 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2683 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0188 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6348 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3774 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.097 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8908 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -68.4308 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 112.557 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -51.4555 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 68.5784 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -173.973 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1885 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1025 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.786 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.923 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.5523 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.269 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5254 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.6533 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6464 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1213 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0686 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1637 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.2671 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) 0.028 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -0.4242 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.6634 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.883 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9134 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.592 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3884 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) 106.3283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|HYT215|07-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7988179733,0.8237671265,0.1603510952|C,-0. 0082959425,0.6862004122,-0.9610964023|C,-0.924493852,1.7935882195,-1.3 483774302|C,-0.4528653712,3.1608330722,-0.9987406673|C,0.8096056498,3. 2143160783,-0.2323977046|C,1.2146681181,2.1232925321,0.5240392836|H,-2 .4232710003,0.5375039302,-2.2061098356|H,1.2222298016,-0.0434264156,0. 6572125909|H,-0.1886395647,-0.291480127,-1.4117366082|C,-2.0934117142, 1.534339635,-1.9497723319|C,-1.1131530847,4.277770216,-1.3390551041|H, 1.2004118934,4.208360211,-0.0066100751|H,1.9522712741,2.2458485107,1.3 198494165|H,-0.7782100464,5.2695470255,-1.0762829009|H,-2.0394672854,4 .2801131398,-1.8929739355|H,-2.8052282645,2.2997247916,-2.2262576287|S ,2.0070636844,2.5352754244,-2.0813127333|O,1.2965250101,1.262349504,-2 .2815369565|O,3.365998431,2.7468642237,-1.690779452||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0064406|RMSD=2.216e-010|RMSF=2.306e-006|ZeroPoi nt=0.1313648|Thermal=0.1415893|Dipole=-0.9762146,0.1082833,0.021255|Di poleDeriv=-0.7414632,-0.3973434,-0.1274949,-0.2002137,-0.9032398,0.050 5995,-0.172854,-0.3317382,-0.5888046,0.5764748,0.0688956,-0.159918,-0. 2311066,-0.1002777,-0.1711294,0.2465323,0.3949114,0.5409708,-0.0971525 ,-0.0170191,-0.0155485,-0.1104324,0.0937114,-0.0551114,-0.1655788,-0.0 583665,-0.0671871,0.4686974,-0.14952,0.0214476,0.1405921,-0.0040129,0. 0641845,0.148946,-0.2428881,0.1928293,-0.5686171,0.0302524,0.0847671,- 0.1267183,-0.5877857,-0.0157254,0.4667316,0.4925348,-0.6807243,-0.0477 181,0.1361688,-0.0306205,0.44771,0.9167472,-0.1258292,-0.1055858,-0.17 81363,0.0594936,0.1883806,0.0615761,0.0088745,0.1536799,0.2807314,0.07 04537,0.0223463,0.038209,0.1783858,0.1760079,-0.0490233,0.023425,-0.06 1459,0.2667727,-0.1462214,-0.0183036,-0.1070087,0.2083553,0.0732106,0. 0124046,-0.0016861,0.0604607,0.2661346,0.0538207,0.0030679,0.1116921,0 .0962857,-0.4622323,-0.09126,-0.0287628,0.038776,-0.3638846,0.0069965, 0.0138316,-0.0248345,-0.3676548,-0.5203689,0.1380207,0.0169161,0.07555 62,-0.5755046,0.0042419,-0.0269477,0.1142036,-0.4620221,0.1266704,0.10 30429,0.0012686,0.0307135,0.2703779,0.093352,-0.0366578,0.0249674,0.16 08365,0.1761871,0.0096128,0.1246276,0.0130195,0.0601195,0.0345935,0.06 26938,-0.0292728,0.2534707,0.1304804,0.0740306,-0.0214259,-0.0338763,0 .3534604,0.0112972,-0.0301981,0.046133,0.1707794,0.2297426,-0.1650292, 0.0072904,-0.0193904,0.0965304,-0.0156608,0.0247013,-0.082737,0.184869 7,0.2649404,0.021844,0.0310702,-0.1306374,0.0503776,-0.0618925,0.00900 13,-0.0029107,0.1848186,2.0422878,0.5088491,-0.4252268,-0.228133,0.929 2658,0.4177245,0.0421656,0.4058525,0.8557293,-0.630655,0.0068525,0.072 1681,0.1583497,-0.4523771,-0.2557558,-0.0859841,-0.4037656,-0.6165255, -1.3849155,-0.3023773,0.418732,0.0231145,-0.5972147,0.0400768,-0.39790 33,-0.1668025,-0.3038779|Polar=120.210219,13.8689536,120.2704174,16.35 39762,-2.1665595,76.4311318|HyperPolar=230.187466,63.9324235,-27.04942 97,36.1676018,-372.2084573,-20.4945096,141.2481031,183.661009,-126.770 9343,-170.8508257|PG=C01 [X(C8H8O2S1)]|NImag=1||0.33522633,0.02296327, 0.60174773,0.24950126,-0.00274095,0.48067559,-0.19523262,-0.01764980,- 0.19570170,0.40137145,-0.03601033,-0.08039328,-0.05242620,-0.04136532, 0.49868391,-0.13005612,0.03238600,-0.24722221,0.30651732,0.09003463,0. 38907566,-0.01961588,0.01743768,-0.01955892,-0.10832731,0.08647497,-0. 03387303,0.74014049,0.01237953,0.00145358,0.01171854,0.08102295,-0.170 44943,0.03778252,0.04914317,0.55907930,-0.02963554,0.01222207,-0.02040 427,-0.02042187,0.03232314,-0.06322463,0.30056241,0.05729725,0.3141802 0,-0.00591594,-0.00258638,-0.00365181,0.01037707,0.01166406,0.00319764 ,-0.07557867,-0.05888251,-0.00970348,0.53730226,0.00123380,-0.00320904 ,-0.00070973,0.00486105,-0.04217555,0.00092912,-0.04227085,-0.20427634 ,-0.03041298,-0.15705157,0.79414847,-0.00750265,-0.00819881,-0.0104154 8,0.00357425,0.00053287,0.01750760,-0.00975197,-0.04165147,-0.07730407 ,0.22226309,-0.06406584,0.28289235,0.01039394,-0.00364175,0.00135001,- 0.01105695,-0.00281350,0.00620752,-0.01513992,-0.01790397,-0.01464809, -0.19265864,-0.01592924,-0.07899024,0.40364519,-0.01391625,-0.07860356 ,-0.00426101,-0.00075773,-0.01224316,0.01986464,-0.02397858,-0.0091079 1,-0.01741885,-0.01783460,-0.05692347,-0.01558755,-0.02623618,0.641122 28,0.03982347,0.05762141,0.05038813,0.00696543,0.00876487,-0.06151238, -0.01819222,-0.00974750,0.00027420,-0.09348423,-0.00564140,-0.09856701 ,0.23443561,-0.11641126,0.28312031,-0.09296844,-0.09300180,-0.02271374 ,-0.00899128,-0.02353539,-0.02332454,-0.00513073,-0.00077156,-0.001758 36,-0.01826112,0.02201915,-0.02390519,-0.09411908,0.09019024,-0.067070 03,0.33422840,-0.02569151,-0.27176345,-0.00613367,-0.01892604,0.001882 41,-0.11424497,-0.00236683,0.00113303,0.00589593,0.02320987,-0.0006567 9,0.03201474,0.08832193,-0.27230626,0.07340750,0.02017644,0.66174494,- 0.03223784,-0.09324779,-0.08744712,-0.01990153,-0.02935720,-0.01085556 ,-0.00112782,0.00036108,-0.00370533,-0.02121432,0.01589109,-0.02110609 ,-0.07324451,0.17081111,-0.15496328,0.22003171,-0.06072182,0.43666459, 0.00071671,0.00035406,0.00076523,-0.00228338,-0.00033581,-0.00022768,- 0.01712410,-0.02892362,-0.01437569,-0.00023151,0.00038109,-0.00421500, -0.00038098,-0.00022801,-0.00034857,-0.00007508,-0.00080103,0.00013048 ,0.06687704,0.00067061,-0.00016168,0.00057698,-0.00101982,0.00155619,- 0.00045208,-0.01415097,-0.01069520,-0.00814577,-0.00048524,-0.00049285 ,-0.00096131,0.00019492,0.00005000,-0.00022857,-0.00000201,-0.00050659 ,-0.00003168,0.06796616,0.23146922,-0.00000808,-0.00000416,-0.00013361 ,0.00023707,-0.00007874,-0.00299902,-0.01300655,-0.01513690,-0.0011711 3,-0.00454120,-0.00084589,0.00625571,0.00040982,-0.00006954,-0.0004758 6,0.00003088,-0.00005906,-0.00007117,0.02878306,0.05313445,0.04075494, -0.06215745,0.06134337,-0.02858758,-0.00991305,0.01391170,-0.02391394, 0.00195018,0.00123210,-0.00388228,0.00004604,-0.00010454,0.00041062,0. 00154582,-0.00086444,-0.00301137,0.00562989,-0.00510939,0.00072108,0.0 0005051,0.00001948,-0.00021222,0.06665919,0.05910797,-0.15327401,0.067 69751,0.00512540,0.00143905,0.00856410,-0.00032332,-0.00035188,-0.0005 2327,0.00007493,0.00005697,0.00004883,-0.00108762,-0.00166083,-0.00163 575,0.00558313,-0.04117922,0.00856278,0.00009083,0.00019352,0.00002711 ,-0.06809256,0.19418961,-0.03304491,0.06615705,-0.07819049,-0.02029876 ,0.01819905,-0.01645637,-0.00322189,-0.00134569,0.00039237,-0.00025715 ,-0.00000918,-0.00050683,-0.00207779,-0.00178693,0.00300007,0.00167004 ,0.00066893,0.00597573,-0.00004718,-0.00004824,0.00009502,0.05466315,- 0.08226197,0.08873814,-0.00359285,-0.01488166,-0.01527841,-0.03934407, -0.02723973,-0.01165069,0.00324626,0.01806564,0.00208208,-0.00153180,0 .00087655,-0.00144170,0.00032948,-0.00016217,-0.00037142,0.00259408,-0 .00051889,-0.00388897,-0.00058460,0.00026884,-0.00038886,-0.00101790,- 0.00029138,0.00031634,0.04718995,-0.00520143,-0.00418291,-0.01015366,- 0.02813329,-0.18158144,-0.07032123,0.00730727,-0.03131825,-0.00536491, 0.00184364,-0.00083467,0.00093991,0.00027951,0.00091461,-0.00171256,0. 00089823,-0.00256656,-0.00058657,0.00049954,0.00028561,0.00010525,-0.0 0049812,0.00089609,0.00019102,0.02895654,0.22470007,-0.01326770,-0.023 38077,-0.01555957,-0.01132257,-0.06768942,-0.06642154,-0.00134371,0.00 297825,0.00602828,-0.00038922,0.00095542,0.00061509,-0.00004065,0.0006 0395,-0.00028218,-0.00472519,-0.00085513,0.00020303,-0.00033161,0.0002 5964,0.00022118,0.00046534,-0.00014846,-0.00103004,0.02680916,0.083034 41,0.07848210,0.00076058,0.00315182,0.00006247,-0.04337331,0.01698468, -0.02190486,-0.45210675,-0.08622426,-0.20180946,-0.01749454,-0.0315130 1,-0.01297160,-0.00101618,-0.00057951,-0.00046618,0.00036175,-0.000558 72,0.00015487,-0.05204618,-0.05413153,-0.01026955,-0.00009921,-0.00037 719,-0.00019855,-0.00104640,0.00058290,0.00008553,0.68512445,0.0035723 3,0.00019283,0.00283824,0.01831195,0.00270636,0.00858110,-0.08533907,- 0.08543566,-0.04560063,-0.02696869,-0.01671287,-0.01446457,-0.00197015 ,-0.00190244,-0.00258256,-0.00030326,-0.00337215,0.00029273,-0.0512863 8,-0.19850383,-0.04025469,-0.00021596,0.00017939,0.00051164,0.00091463 ,-0.00097195,0.00036601,0.05937599,0.44040602,0.00058130,0.00179584,0. 00160123,-0.02368497,0.00976915,-0.00586127,-0.20061302,-0.04630817,-0 .15968711,-0.01320649,-0.01799779,-0.00288042,-0.00152584,-0.00027346, 0.00010587,0.00014574,-0.00125549,0.00008079,-0.01013008,-0.04157875,- 0.05014756,0.00010912,-0.00007301,-0.00014668,-0.00024409,0.00012704,- 0.00007264,0.27794749,0.05852157,0.27053608,0.00298256,0.00298811,0.00 253252,-0.00208622,-0.00011078,-0.00344496,0.01081250,0.00543505,0.004 32264,-0.18561842,0.20568585,-0.06548734,-0.03554706,0.02899534,-0.025 12340,-0.00227272,-0.00640988,-0.00063061,0.00002135,-0.00013805,0.000 14064,-0.00007641,-0.00011035,0.00020130,0.00021530,-0.00044667,-0.000 00861,-0.00193562,-0.00387515,-0.00190778,0.44866326,-0.00040097,-0.00 112857,-0.00009431,-0.00046040,-0.00271324,-0.00100468,0.00205714,-0.0 5560403,-0.00161700,0.20492053,-0.41532047,0.10505386,0.02603706,-0.00 462037,0.01351475,-0.00133267,0.00309302,-0.00069348,0.00033060,0.0003 9808,0.00011957,0.00001111,0.00022459,-0.00016335,0.00055290,-0.000299 01,0.00018027,0.00213842,-0.00464621,0.00111044,-0.17481757,0.71080995 ,0.00206643,0.00237338,0.00233549,-0.00152803,-0.00004892,-0.00247788, 0.00353132,-0.00041737,0.00755945,-0.06491535,0.10558039,-0.09055803,- 0.02571000,0.01695931,-0.00850880,-0.00168619,-0.00445371,0.00048825,0 .00020642,-0.00009721,-0.00033006,0.00003644,-0.00002178,0.00001759,0. 00018407,-0.00024873,-0.00009217,-0.00162629,-0.00216121,0.00019250,0. 18433974,-0.07323590,0.23283732,0.00397745,0.00200948,-0.00087616,0.00 076638,0.00072894,-0.00225712,-0.00203415,0.00093292,-0.00169765,-0.01 767482,-0.02166996,-0.01388666,-0.05802393,-0.05909093,-0.01462281,0.0 0496192,0.00125495,0.00113511,-0.00006638,-0.00005127,-0.00015528,-0.0 0002974,-0.00001632,0.00006402,-0.00032121,-0.00028999,0.00018991,-0.0 0000664,-0.00070649,-0.00000780,-0.00158532,-0.00009018,-0.00063957,0. 07163346,0.00083815,-0.00051791,0.00252958,-0.00026097,0.00032493,-0.0 0067115,0.00005243,0.00027254,0.00030619,-0.01149996,-0.00342710,-0.00 643176,-0.06052557,-0.18672245,-0.03425441,-0.00424674,-0.04003245,0.0 0570640,-0.00005889,-0.00004627,0.00000442,-0.00011120,-0.00033940,0.0 0001077,0.00013292,-0.00013280,-0.00016642,0.00017989,-0.00006421,0.00 004437,0.00016319,-0.00048128,0.00002825,0.07271025,0.23405857,-0.0047 8639,0.00080846,0.00023800,-0.00107089,-0.00046292,0.00178632,-0.00147 407,-0.00077950,-0.00003503,-0.01347095,-0.01297506,-0.00334504,-0.014 40486,-0.03692605,-0.04094999,0.00277663,0.01805314,0.00381446,-0.0001 1606,-0.00000323,0.00014152,0.00018736,0.00034435,0.00018261,0.0004133 2,0.00016704,-0.00033756,-0.00002995,-0.00017384,-0.00013483,-0.000415 96,-0.00009659,-0.00070706,0.02858626,0.03719992,0.04718417,-0.0056315 6,-0.00873650,-0.01267983,0.00225787,-0.00066027,-0.00444782,0.0000453 6,0.00005832,0.00050439,0.00251550,-0.00084018,-0.00341610,-0.00751235 ,0.00844266,-0.01885873,-0.12334566,-0.01722758,-0.08544819,-0.0000234 5,-0.00007876,-0.00004279,-0.00031529,-0.00023478,0.00075999,-0.000416 44,-0.00018675,0.00005132,0.00003383,-0.00005861,0.00003207,0.00013641 ,0.00010907,0.00017020,-0.00053772,0.00050747,0.00118063,0.13374677,-0 .02137168,-0.01247040,-0.02121069,-0.00069397,-0.00284345,-0.00030140, -0.00001832,-0.00004345,-0.00000084,-0.00037344,-0.00161914,0.00171099 ,0.01664859,-0.00269063,0.02026034,-0.01411127,-0.03545907,-0.01514601 ,0.00000184,-0.00001688,0.00001086,-0.00053951,-0.00038171,-0.00057229 ,-0.00008483,0.00010150,-0.00052354,0.00003466,0.00009779,0.00000874,0 .00051611,-0.00008484,0.00018950,0.00082370,-0.00014399,0.00051953,0.0 1885713,0.05561564,-0.01330816,-0.01248210,-0.00774309,-0.00261093,-0. 00048423,0.00282214,0.00018374,0.00003733,-0.00006892,-0.00250677,0.00 184681,0.00141404,-0.01986328,0.00804983,-0.01474190,-0.08551937,-0.01 224284,-0.13630333,-0.00002970,-0.00002240,0.00002448,0.00073681,-0.00 030951,0.00006640,0.00029885,0.00002911,-0.00026784,0.00009388,0.00012 041,-0.00002344,-0.00009003,-0.00024454,-0.00015303,0.00091916,0.00043 081,-0.00083423,0.12074522,0.01524371,0.15799406,-0.00000791,0.0001684 0,0.00019704,-0.00000345,0.00022068,0.00004687,0.00146163,0.00058238,- 0.00416077,0.00734581,0.01419618,0.00148469,-0.00172257,0.00056654,0.0 0096578,0.00007337,-0.00036921,0.00011534,-0.00014998,-0.00016006,0.00 027737,0.00001027,-0.00001530,-0.00000952,0.00004525,0.00007122,-0.000 09388,0.00002998,0.00000168,0.00020791,-0.05542495,-0.05762184,-0.0125 7553,-0.00050910,0.00046415,-0.00049675,0.00007828,-0.00001427,-0.0000 2048,0.05733023,0.00033967,0.00059203,0.00042052,-0.00016397,-0.000247 53,-0.00064687,0.00140082,-0.00214140,0.00034799,0.00116833,-0.0424686 9,-0.00178585,-0.00009967,-0.00066152,-0.00012116,-0.00040185,-0.00091 508,0.00003721,-0.00007122,-0.00025690,-0.00001419,0.00001248,-0.00007 440,0.00004547,0.00005752,-0.00012296,-0.00004465,0.00034892,0.0002962 2,0.00016292,-0.05531785,-0.19481926,-0.04289650,0.00052057,0.00024820 ,0.00032842,0.00007228,0.00010486,0.00012914,0.05870816,0.24324761,-0. 00031681,-0.00040734,-0.00052022,0.00035397,0.00008460,0.00023691,-0.0 0401163,0.00035323,0.00595294,-0.00007745,0.00536634,0.00686037,0.0017 8003,0.00014535,-0.00227484,-0.00015842,0.00079092,-0.00027817,0.00020 432,-0.00004177,-0.00046878,-0.00000302,-0.00002048,0.00000701,-0.0001 8849,-0.00001269,0.00011942,0.00019633,-0.00020605,-0.00026272,-0.0121 6291,-0.04438778,-0.05062407,-0.00049010,0.00032234,0.00013637,-0.0001 3703,0.00009099,0.00014641,0.02521550,0.04882823,0.03944240,-0.0006662 1,-0.00088512,-0.00075495,0.00022897,-0.00036317,0.00080026,-0.0010239 9,0.00098743,0.00137590,-0.02207217,0.01274855,-0.01644559,0.00214881, 0.00094458,-0.00247152,-0.00016416,0.00152393,-0.00059077,0.00011078,0 .00033778,-0.00010237,0.00001657,0.00006473,-0.00005980,0.00000010,0.0 0007058,0.00008864,-0.00029378,-0.00007760,-0.00010115,-0.17664027,-0. 00026889,-0.08114208,0.00007170,-0.00003361,-0.00001873,-0.00020662,0. 00004998,-0.00006357,-0.00829827,-0.00632221,-0.01050456,0.20575235,-0 .00049808,-0.00036229,-0.00049216,0.00035610,-0.00008825,0.00061906,0. 00061528,-0.00087008,0.00039286,0.02623576,-0.00510130,0.01476462,0.00 137116,-0.00205848,0.00074796,0.00041585,0.00080544,0.00007791,-0.0000 7937,0.00007330,-0.00004048,0.00001357,-0.00003058,0.00000211,-0.00003 743,0.00004559,-0.00001568,0.00012520,-0.00161882,0.00003976,-0.001993 35,-0.03374024,-0.00083928,-0.00004915,-0.00004532,-0.00006950,-0.0000 3184,-0.00005661,0.00005047,-0.01727537,-0.00303216,-0.01100815,-0.008 79835,0.04579980,0.00015787,0.00023947,0.00029366,-0.00017725,-0.00010 807,-0.00010212,0.00155891,0.00070920,-0.00250783,-0.01536812,0.007471 41,-0.00294714,-0.00349891,0.00048754,0.00481995,0.00037106,-0.0006989 7,0.00056720,-0.00010707,0.00015812,0.00027784,-0.00001528,0.00001007, 0.00000962,0.00009748,0.00002171,-0.00002239,-0.00011822,0.00001769,-0 .00012105,-0.08173386,0.00010753,-0.08948132,0.00001138,-0.00006832,-0 .00002529,0.00034677,-0.00015872,-0.00027186,-0.01112266,-0.00452917,0 .00153768,0.11012367,-0.00384809,0.08690803,-0.00020333,0.00046663,0.0 0009888,-0.00091772,0.00014858,-0.00465231,-0.03134636,0.01845201,-0.0 1646316,-0.00190926,-0.00076085,0.00072656,0.00025432,0.00020748,0.000 04187,0.00007968,-0.00010607,-0.00008925,0.00538570,0.00067717,-0.0015 5160,-0.00018954,0.00007430,-0.00005560,0.00003084,-0.00012992,0.00008 833,-0.11703426,0.08759216,-0.02853134,-0.00088231,-0.00040410,-0.0004 1411,-0.00001215,-0.00006336,0.00002795,-0.00004544,-0.00001523,-0.000 03682,0.00002653,-0.00019929,-0.00016394,0.00056308,-0.00048405,0.0001 7416,0.14574454,-0.00108197,-0.00044612,-0.00096394,0.00051160,-0.0009 0612,0.00024144,0.00436865,0.00534697,0.00165102,-0.00073326,0.0006420 7,-0.00031478,0.00012487,-0.00040364,0.00076083,0.00016640,0.00127384, -0.00007982,0.01221150,-0.02298280,0.00300043,0.00000540,-0.00011546,0 .00002193,-0.00001457,-0.00010254,-0.00004692,0.08961432,-0.13094661,0 .03557649,-0.00040095,-0.00103230,-0.00019688,0.00006545,0.00007341,-0 .00001511,0.00006585,-0.00001602,-0.00002908,0.00021619,0.00022969,0.0 0010185,0.00009122,0.00021894,0.00007630,-0.10526629,0.14893803,0.0009 7584,0.00014872,0.00037809,-0.00411252,-0.00080086,0.00562325,-0.01912 587,0.00862995,-0.00219495,0.00070332,0.00003166,-0.00301120,0.0001602 2,0.00021281,-0.00038593,-0.00014227,-0.00053733,0.00023270,-0.0005292 8,-0.00258284,0.00827526,0.00035180,0.00001413,-0.00019191,0.00006688, 0.00014304,-0.00007101,-0.02782091,0.03469748,-0.05258579,-0.00022942, -0.00013640,-0.00027093,0.00003484,-0.00001977,-0.00001506,-0.00003958 ,-0.00000301,0.00001204,-0.00018027,-0.00008829,0.00024795,0.00011859, -0.00024926,0.00032616,0.05090763,-0.03956326,0.04281398,-0.00151222,0 .00245983,-0.00294300,-0.01020021,-0.01060275,0.00966734,-0.00259111,- 0.00115618,0.00052008,-0.01854748,0.00460924,0.00344697,-0.00327998,0. 00145719,-0.00889577,0.00177907,-0.01044477,0.01022460,-0.00028735,-0. 00072185,-0.00016882,0.00130727,-0.00135759,0.00059795,-0.00086763,-0. 00113424,0.00047059,0.00119286,0.00027731,0.00045183,0.00021751,-0.001 81537,0.00097523,0.00195834,0.00322690,0.00178814,0.00160486,0.0002876 7,0.00081605,0.00019029,0.00104454,0.00030222,-0.00045447,0.00015753,- 0.00079034,-0.00061501,0.00039866,-0.00001254,0.56556378,-0.02217858,- 0.02752510,-0.02924109,-0.02723127,-0.01959580,0.05176530,0.00432926,- 0.00170470,-0.00174242,0.00706511,-0.00144449,-0.00399292,-0.01516976, -0.01877982,0.04384519,0.00043145,0.04750272,-0.00649554,0.00010285,0. 00042753,0.00021223,0.00011845,0.00029685,-0.00035440,-0.00140118,0.00 102963,0.00194446,-0.00078568,-0.00022192,-0.00079227,-0.00015178,0.00 023850,0.00042706,0.00504235,-0.00282254,-0.00758028,0.00029613,-0.000 01982,-0.00130632,0.00057561,0.00021518,-0.00027142,-0.00036159,-0.000 12110,0.00035922,0.00001170,-0.00034160,0.00063839,0.25005631,0.287399 38,-0.01229106,-0.01398659,-0.01881880,-0.00616319,-0.00029852,0.02897 759,0.00325385,0.00063198,-0.00119094,0.01479392,-0.00216687,0.0001254 7,-0.00868358,-0.00840548,0.01018587,0.00275356,0.03633442,-0.02329022 ,-0.00006526,0.00008678,0.00003119,0.00112536,-0.00010393,-0.00082074, 0.00125947,0.00066183,-0.00081152,-0.00005330,-0.00096549,-0.00054118, -0.00164972,0.00095524,-0.00146082,0.00249297,-0.00500364,-0.00511015, 0.00154299,0.00010744,-0.00177696,0.00006732,-0.00046936,0.00008137,0. 00025747,0.00015332,0.00067689,-0.00009354,0.00011351,0.00045684,0.126 07215,0.04154955,0.10891734,0.03564755,0.03237074,0.04886880,0.0155427 7,0.01410394,-0.06982303,-0.02704708,0.00593868,0.00958366,-0.00363047 ,0.00305771,0.00441618,0.01318571,0.01308094,-0.04251527,-0.00146871,- 0.05387566,0.00643462,-0.00010153,0.00045799,0.00038101,-0.00271136,0. 00078788,0.00166196,-0.00501134,-0.00514906,0.00303410,-0.00050422,0.0 0070832,0.00069042,0.00004814,-0.00007138,-0.00018613,-0.00172324,0.00 013021,0.00183781,-0.00145854,0.00012716,0.00112573,-0.00024616,-0.000 32433,0.00014496,0.00040995,-0.00004945,-0.00032647,0.00077541,-0.0001 4564,-0.00124896,-0.10981906,-0.10686832,-0.00134225,0.10097404,0.0261 1876,0.03018544,0.04251783,0.02642221,0.00689714,-0.06463775,-0.004669 04,0.00455921,0.00044913,-0.00055489,-0.00040564,0.00187889,0.01071046 ,0.00546714,-0.04614211,-0.00135128,-0.04898372,0.00435148,-0.00017585 ,-0.00069104,-0.00008435,-0.00144078,-0.00005055,0.00096083,-0.0054875 8,-0.00579175,0.00285163,0.00159337,0.00041260,0.00106358,-0.00008578, -0.00049783,-0.00062684,-0.00123479,0.00033366,0.00129843,-0.00049331, 0.00009166,0.00120366,-0.00014365,0.00000328,0.00023888,0.00023038,0.0 0016735,-0.00035194,-0.00016790,0.00053481,-0.00053930,-0.17472652,-0. 24268072,-0.03107008,0.11916410,0.26046903,-0.01543648,-0.01657202,-0. 04728135,-0.01033292,-0.00655246,0.02780969,0.01601304,-0.00469369,-0. 00276661,0.00067524,-0.00285032,-0.00423167,-0.00501618,-0.01415736,0. 02202389,0.00201196,0.02843595,-0.00834992,0.00034350,-0.00015665,-0.0 0033410,0.00114345,-0.00051818,-0.00091309,0.00201000,0.00266613,-0.00 088809,-0.00099109,0.00019335,0.00000117,0.00114114,0.00027525,0.00119 203,0.00175720,0.00035516,-0.00168381,0.00068698,0.00000065,0.00000778 ,0.00015549,0.00040253,-0.00024270,-0.00048057,-0.00023353,-0.00007240 ,-0.00011079,-0.00016731,0.00034431,-0.02531711,-0.05917149,-0.0427630 0,0.04028686,0.08139586,0.05696545,-0.00219842,-0.00432838,-0.00062794 ,0.00118592,-0.00119986,0.00313491,-0.00058980,-0.00036807,-0.00039433 ,0.00353744,0.00047015,0.00169184,-0.01104440,-0.00023584,0.01319548,- 0.00291172,0.00791456,-0.00057348,0.00019279,0.00034677,0.00018693,-0. 00070560,0.00099733,-0.00066348,0.00008267,0.00066013,0.00024020,-0.00 054691,0.00004730,-0.00021351,-0.00102807,0.00112643,-0.00108627,-0.00 084452,-0.00160510,-0.00051330,-0.00092612,-0.00012408,-0.00087001,-0. 00022906,-0.00077284,0.00001713,0.00051753,0.00000628,0.00041710,0.000 29529,-0.00019764,0.00012298,-0.42563912,-0.09387753,-0.12327273,-0.01 286463,0.00628835,-0.00853906,0.45371609,-0.00087280,-0.00013362,0.000 12816,0.00005133,-0.00025295,0.00151221,-0.00007066,0.00015425,-0.0000 5904,0.00078940,0.00022144,0.00051144,0.00168772,0.00113058,-0.0004453 5,-0.00082325,0.00030521,0.00026901,0.00002199,-0.00009915,-0.00002657 ,0.00030864,-0.00001799,-0.00022695,0.00029384,-0.00006814,-0.00030286 ,0.00004015,0.00010498,0.00005873,0.00007396,0.00022328,-0.00031433,-0 .00088936,-0.00053546,0.00036307,0.00013969,-0.00016496,-0.00002033,-0 .00017137,-0.00019661,0.00003302,0.00006146,0.00001454,0.00010475,-0.0 0003312,0.00003521,0.00000409,-0.06201191,-0.02185250,-0.01812332,-0.0 2344558,-0.01001908,-0.00865265,0.08485040,0.03114997,-0.00121570,-0.0 0273378,-0.00217631,-0.00032182,-0.00140130,0.00329648,0.00019886,-0.0 0041921,-0.00012641,0.00115221,-0.00039778,-0.00079930,0.00336022,-0.0 0183827,0.00874718,0.00121197,0.00560546,-0.00165740,0.00009020,0.0001 3416,0.00005418,-0.00032456,0.00034742,-0.00022787,-0.00008559,0.00031 362,0.00018774,-0.00028063,0.00026875,-0.00005320,0.00020751,0.0003575 9,0.00004140,-0.00055793,-0.00032272,-0.00030513,-0.00095133,-0.000226 07,-0.00030239,-0.00007359,-0.00010690,-0.00009730,-0.00002867,-0.0000 5167,0.00013467,0.00009693,-0.00016620,0.00001649,-0.11720535,-0.02979 400,-0.05287004,-0.00302231,0.00524310,0.00118071,0.11774836,0.0251870 0,0.04495690||0.00000610,-0.00000198,0.00000743,0.00000167,0.00000428, -0.00000687,-0.00000250,0.00000210,-0.00000020,0.00000342,-0.00000043, 0.00000106,-0.00000293,-0.00000091,-0.00000022,-0.00000301,0.00000263, -0.00000184,-0.00000065,-0.00000003,-0.00000029,-0.00000073,0.00000038 ,-0.00000099,0.,-0.00000039,-0.00000002,0.00000067,-0.00000197,0.00000 009,-0.00000098,0.00000022,0.00000034,0.00000108,-0.00000091,-0.000001 77,0.00000125,-0.00000104,-0.00000096,-0.00000017,0.00000006,0.0000001 1,0.00000011,0.00000005,-0.00000039,-0.00000014,0.00000028,0.00000002, 0.00000244,0.00000227,0.00000455,-0.00000435,-0.00000406,-0.00000027,- 0.00000128,-0.00000053,0.00000021|||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 20:02:20 2017.