Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3488. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleTS.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; ---------- ex3cheleTS ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06307 1.38556 -0.0001 C 0.82212 0.70984 -0.00012 C 0.8191 -0.70667 -0.00004 C 2.05725 -1.38747 0.00005 C 3.26863 -0.7031 0.00007 C 3.27159 0.69614 -0.00001 H 2.06827 2.47574 -0.00015 H 2.05799 -2.47767 0.00011 H 4.20849 -1.2523 0.00013 H 4.21373 1.24138 0. C -0.36588 -1.55786 -0.00004 H -0.59686 -2.09091 -0.90968 C -0.35924 1.56545 -0.00022 H -0.59172 2.09674 -0.91015 H -0.59166 2.09702 0.90957 H -0.5968 -2.09098 0.90957 S -2.16518 -0.00001 0.00006 O -2.81165 -0.00058 1.26666 O -2.8119 -0.00069 -1.2664 Add virtual bond connecting atoms S17 and C11 Dist= 4.50D+00. Add virtual bond connecting atoms S17 and C13 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.413 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3913 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4165 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.413 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.459 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3913 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3992 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.38 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.079 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.39 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.422 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.422 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.7276 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8422 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.4302 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6911 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 115.5167 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 125.7922 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6822 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 125.8127 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 115.5052 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.7316 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.8431 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.4253 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.585 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.2362 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1788 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5824 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.2377 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1798 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 117.5127 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 117.5122 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 103.4233 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 114.8684 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 99.2947 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 99.2953 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 117.6045 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 117.6042 calculate D2E/DX2 analytically ! ! A27 A(2,13,17) 103.1656 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 114.9646 calculate D2E/DX2 analytically ! ! A29 A(14,13,17) 99.1956 calculate D2E/DX2 analytically ! ! A30 A(15,13,17) 99.1969 calculate D2E/DX2 analytically ! ! A31 A(11,17,13) 81.8063 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 110.0883 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 110.0885 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 110.1132 calculate D2E/DX2 analytically ! ! A35 A(13,17,19) 110.1119 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 125.9092 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.9992 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.9997 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 72.0977 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -72.0822 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,17) -179.9929 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -107.9027 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 107.9174 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,17) 0.0067 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 0.0006 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 108.1451 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) -108.1582 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -0.0063 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -71.8556 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) 71.8412 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 179.9931 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9995 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9999 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,13) 0.0069 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -108.4909 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 108.5032 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,13) -121.3453 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 130.157 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -12.8489 calculate D2E/DX2 analytically ! ! D43 D(16,11,17,13) 121.3588 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 12.861 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) -130.1449 calculate D2E/DX2 analytically ! ! D46 D(2,13,17,11) -0.007 calculate D2E/DX2 analytically ! ! D47 D(2,13,17,18) 108.4635 calculate D2E/DX2 analytically ! ! D48 D(2,13,17,19) -108.4778 calculate D2E/DX2 analytically ! ! D49 D(14,13,17,11) 121.3209 calculate D2E/DX2 analytically ! ! D50 D(14,13,17,18) -130.2085 calculate D2E/DX2 analytically ! ! D51 D(14,13,17,19) 12.8502 calculate D2E/DX2 analytically ! ! D52 D(15,13,17,11) -121.3351 calculate D2E/DX2 analytically ! ! D53 D(15,13,17,18) -12.8646 calculate D2E/DX2 analytically ! ! D54 D(15,13,17,19) 130.1942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 2.063073 1.385556 -0.000097 2 6 0 0.822120 0.709838 -0.000121 3 6 0 0.819100 -0.706666 -0.000044 4 6 0 2.057252 -1.387467 0.000052 5 6 0 3.268634 -0.703103 0.000065 6 6 0 3.271588 0.696136 -0.000010 7 1 0 2.068272 2.475738 -0.000154 8 1 0 2.057990 -2.477666 0.000112 9 1 0 4.208485 -1.252302 0.000131 10 1 0 4.213735 1.241376 0.000000 11 6 0 -0.365876 -1.557861 -0.000040 12 1 0 -0.596864 -2.090912 -0.909676 13 6 0 -0.359242 1.565452 -0.000217 14 1 0 -0.591721 2.096735 -0.910150 15 1 0 -0.591655 2.097021 0.909565 16 1 0 -0.596801 -2.090979 0.909574 17 16 0 -2.165183 -0.000012 0.000064 18 8 0 -2.811649 -0.000575 1.266656 19 8 0 -2.811902 -0.000691 -1.266400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412997 0.000000 3 C 2.434104 1.416507 0.000000 4 C 2.773029 2.433976 1.412979 0.000000 5 C 2.411612 2.825214 2.449537 1.391330 0.000000 6 C 1.391333 2.449506 2.825341 2.411641 1.399242 7 H 1.090194 2.161318 3.418790 3.863221 3.397926 8 H 3.863225 3.418707 2.161317 1.090199 2.148193 9 H 3.400160 3.913753 3.433023 2.155475 1.088549 10 H 2.155489 3.433014 3.913875 3.400182 2.161993 11 C 3.816215 2.560038 1.459007 2.429112 3.733668 12 H 4.470842 3.268793 2.179110 2.892537 4.206628 13 C 2.428986 1.458661 2.559494 3.815649 4.278765 14 H 2.895152 2.179583 3.267685 4.470480 4.854887 15 H 2.895039 2.179579 3.267764 4.470523 4.854865 16 H 4.470875 3.268862 2.179106 2.892431 4.206542 17 S 4.449488 3.070483 3.066807 4.444546 5.479115 18 O 5.223881 3.913271 3.909659 5.218616 6.250411 19 O 5.224039 3.913366 3.909761 5.218784 6.250619 6 7 8 9 10 6 C 0.000000 7 H 2.148244 0.000000 8 H 3.397917 4.953415 0.000000 9 H 2.161987 4.298697 2.475105 0.000000 10 H 1.088544 2.475209 4.298664 2.493684 0.000000 11 C 4.279211 4.711157 2.592521 4.584555 5.367361 12 H 4.853870 5.365116 2.832939 4.962096 5.922290 13 C 3.733448 2.592575 4.710607 5.366923 4.584446 14 H 4.208942 2.836776 5.364204 5.923398 4.965120 15 H 4.208854 2.836587 5.364279 5.923376 4.964998 16 H 4.853842 5.365177 2.832766 4.961979 5.922261 17 S 5.481159 4.904231 4.896321 6.495527 6.498587 18 O 6.252649 5.616989 5.608342 7.242457 7.245887 19 O 6.252852 5.617133 5.608503 7.242684 7.246108 11 12 13 14 15 11 C 0.000000 12 H 1.079322 0.000000 13 C 3.123320 3.775259 0.000000 14 H 3.772980 4.187650 1.079021 0.000000 15 H 3.773131 4.566010 1.079020 1.819715 0.000000 16 H 1.079323 1.819250 3.775400 4.566002 4.188003 17 S 2.380000 2.767510 2.390000 2.774999 2.775019 18 O 3.164090 3.743154 3.173595 3.750370 3.075028 19 O 3.164094 3.066377 3.173573 3.074949 3.750295 16 17 18 19 16 H 0.000000 17 S 2.767521 0.000000 18 O 3.066406 1.422032 0.000000 19 O 3.743106 1.422033 2.533056 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 2.063073 1.385556 -0.000097 2 6 0 0.822120 0.709838 -0.000121 3 6 0 0.819100 -0.706666 -0.000044 4 6 0 2.057252 -1.387467 0.000052 5 6 0 3.268634 -0.703103 0.000065 6 6 0 3.271588 0.696136 -0.000010 7 1 0 2.068272 2.475738 -0.000154 8 1 0 2.057990 -2.477666 0.000112 9 1 0 4.208485 -1.252302 0.000131 10 1 0 4.213735 1.241376 0.000000 11 6 0 -0.365876 -1.557861 -0.000040 12 1 0 -0.596864 -2.090912 -0.909676 13 6 0 -0.359242 1.565452 -0.000217 14 1 0 -0.591721 2.096735 -0.910150 15 1 0 -0.591655 2.097021 0.909565 16 1 0 -0.596801 -2.090979 0.909574 17 16 0 -2.165183 -0.000012 0.000064 18 8 0 -2.811649 -0.000575 1.266656 19 8 0 -2.811902 -0.000691 -1.266400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3366969 0.5740140 0.5118245 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.898643099205 2.618321188205 -0.000183346383 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 1.553581729055 1.341399328662 -0.000228699810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.547874637972 -1.335405297223 -0.000083190898 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 3.887642772066 -2.621932841502 0.000098222811 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 6.176823051461 -1.328672407347 0.000122789250 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 6.182405419179 1.315506096860 -0.000018940210 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 3.908467876310 4.678466602773 -0.000291060773 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 3.889037299010 -4.682110381909 0.000211606379 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 7.952884001367 -2.366508188202 0.000247511175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.962805271582 2.345860294963 -0.000000042948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.691405547075 -2.943930634057 -0.000075631994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.127909651524 -3.951251019649 -1.719038552607 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 C13 Shell 13 SP 6 bf 34 - 37 -0.678868843369 2.958275562671 -0.000410113519 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 H14 Shell 14 S 6 bf 38 - 38 -1.118190440698 3.962254951122 -1.719934282794 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 -1.118065718749 3.962795412790 1.718828707110 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 -1.127790598783 -3.951377631305 1.718845714645 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 -4.091602876107 -0.000022517573 0.000120899524 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 -5.313246570376 -0.001086379459 2.393632901628 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 -5.313724671097 -0.001305587669 -2.393149217635 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 329.6795685474 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) = 0.394424726250E-01 A.U. after 23 cycles NFock= 22 Conv=0.34D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=8.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=2.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.23D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.78D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.50D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=2.39D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.36D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.01D-09 Max=3.13D-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 -- -1.19565 -1.10770 -1.10332 -0.99750 -0.98867 Alpha occ. eigenvalues -- -0.88770 -0.85287 -0.78015 -0.74337 -0.73128 Alpha occ. eigenvalues -- -0.63009 -0.58325 -0.58245 -0.57849 -0.55785 Alpha occ. eigenvalues -- -0.55390 -0.54548 -0.54006 -0.52425 -0.52275 Alpha occ. eigenvalues -- -0.46980 -0.45982 -0.45852 -0.45342 -0.45026 Alpha occ. eigenvalues -- -0.39181 -0.35843 -0.34794 -0.32045 Alpha virt. eigenvalues -- -0.07592 0.00483 0.00514 0.00749 0.05474 Alpha virt. eigenvalues -- 0.08913 0.09682 0.13606 0.15012 0.16254 Alpha virt. eigenvalues -- 0.17574 0.17760 0.17818 0.18445 0.20217 Alpha virt. eigenvalues -- 0.20443 0.20600 0.21089 0.21828 0.21919 Alpha virt. eigenvalues -- 0.22105 0.22263 0.22831 0.26153 0.26588 Alpha virt. eigenvalues -- 0.26793 0.28490 0.30959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19565 -1.10770 -1.10332 -0.99750 -0.98867 1 1 C 1S 0.00138 -0.00002 0.36031 0.07553 -0.38676 2 1PX -0.00316 0.00000 -0.01342 0.19900 0.06035 3 1PY -0.00066 0.00001 -0.13171 -0.03836 -0.00184 4 1PZ 0.00000 -0.00070 0.00001 0.00001 0.00000 5 2 C 1S 0.01657 -0.00002 0.39011 -0.33143 -0.29681 6 1PX -0.01238 -0.00001 0.09656 0.13942 -0.02903 7 1PY -0.00231 0.00000 -0.06184 0.03484 -0.21418 8 1PZ 0.00000 -0.00366 0.00001 0.00000 0.00001 9 3 C 1S 0.01673 -0.00002 0.39023 -0.33528 0.29183 10 1PX -0.01252 0.00000 0.09684 0.13901 0.02986 11 1PY 0.00224 0.00000 0.06134 -0.03260 -0.21507 12 1PZ 0.00000 -0.00370 0.00000 0.00001 0.00001 13 4 C 1S 0.00142 -0.00002 0.36046 0.07077 0.38753 14 1PX -0.00320 0.00000 -0.01292 0.20005 -0.05758 15 1PY 0.00067 -0.00001 0.13175 0.03757 -0.00129 16 1PZ 0.00000 -0.00071 -0.00001 0.00001 0.00000 17 5 C 1S -0.00098 -0.00002 0.34277 0.38285 0.15839 18 1PX -0.00029 0.00001 -0.11801 0.00067 -0.07939 19 1PY 0.00001 0.00000 0.06485 0.08775 -0.11285 20 1PZ 0.00000 -0.00014 -0.00001 0.00000 0.00000 21 6 C 1S -0.00098 -0.00002 0.34272 0.38466 -0.15329 22 1PX -0.00029 0.00001 -0.11826 -0.00066 0.07907 23 1PY -0.00001 0.00000 -0.06439 -0.08642 -0.11433 24 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00001 25 7 H 1S 0.00073 -0.00001 0.10728 0.01381 -0.17880 26 8 H 1S 0.00076 -0.00001 0.10736 0.01160 0.17899 27 9 H 1S -0.00045 -0.00001 0.09775 0.15297 0.06714 28 10 H 1S -0.00044 -0.00001 0.09773 0.15372 -0.06503 29 11 C 1S 0.03981 -0.00001 0.13248 -0.31005 0.29729 30 1PX -0.02338 -0.00001 0.07363 -0.07266 0.09564 31 1PY 0.01867 0.00000 0.04611 -0.06596 0.00581 32 1PZ 0.00000 -0.01348 0.00000 0.00000 0.00000 33 12 H 1S 0.01895 0.00767 0.04739 -0.12261 0.12861 34 13 C 1S 0.03895 -0.00001 0.13227 -0.30571 -0.30101 35 1PX -0.02289 -0.00001 0.07341 -0.07118 -0.09663 36 1PY -0.01840 0.00000 -0.04646 0.06624 0.00734 37 1PZ 0.00000 -0.01320 0.00000 -0.00001 0.00000 38 14 H 1S 0.01857 0.00753 0.04723 -0.12071 -0.12988 39 15 H 1S 0.01857 -0.00754 0.04723 -0.12071 -0.12988 40 16 H 1S 0.01895 -0.00768 0.04739 -0.12261 0.12862 41 17 S 1S 0.62453 0.00000 0.00539 -0.04445 -0.00009 42 1PX -0.21584 -0.00005 0.03398 -0.09509 -0.00001 43 1PY -0.00050 -0.00002 -0.00009 0.00065 -0.04284 44 1PZ 0.00002 -0.47113 -0.00003 0.00001 0.00000 45 1D 0 0.09017 -0.00002 -0.00428 0.01282 -0.00001 46 1D+1 0.00001 0.09806 0.00000 0.00000 0.00000 47 1D-1 0.00001 0.00009 0.00000 0.00000 0.00000 48 1D+2 0.02124 0.00001 0.00010 0.00086 0.00000 49 1D-2 0.00001 0.00000 -0.00002 0.00011 -0.00464 50 18 O 1S 0.44741 -0.58784 -0.01834 0.05727 -0.00005 51 1PX 0.09883 -0.11337 0.00271 -0.01467 -0.00001 52 1PY 0.00001 -0.00008 -0.00002 0.00017 -0.01061 53 1PZ -0.25272 0.15964 0.00732 -0.01350 0.00001 54 19 O 1S 0.44741 0.58785 -0.01827 0.05727 -0.00005 55 1PX 0.09888 0.11341 0.00272 -0.01467 -0.00001 56 1PY 0.00003 0.00010 -0.00002 0.00017 -0.01061 57 1PZ 0.25270 0.15963 -0.00730 0.01350 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.88770 -0.85287 -0.78015 -0.74337 -0.73128 1 1 C 1S 0.28085 -0.15429 0.31964 0.06038 -0.11501 2 1PX 0.17930 0.12410 0.02110 0.00986 0.29709 3 1PY -0.00710 0.04214 0.19196 -0.01425 0.00120 4 1PZ 0.00001 0.00000 -0.00001 0.00000 0.00001 5 2 C 1S -0.10172 -0.15125 -0.21263 -0.01834 -0.21840 6 1PX 0.15465 -0.22550 0.10197 0.07177 -0.13144 7 1PY -0.07782 0.11221 0.31405 -0.04404 -0.13192 8 1PZ 0.00001 -0.00002 -0.00001 0.00001 0.00000 9 3 C 1S 0.09989 -0.15285 -0.21331 -0.02570 0.21739 10 1PX -0.15596 -0.22503 0.10072 0.06829 0.13258 11 1PY -0.07821 -0.11012 -0.31406 0.04835 -0.13159 12 1PZ 0.00000 0.00000 0.00002 0.00000 0.00001 13 4 C 1S -0.28150 -0.15301 0.31954 0.05738 0.11704 14 1PX -0.17827 0.12577 0.02089 0.01969 -0.29637 15 1PY -0.00671 -0.04266 -0.19213 0.01416 0.00246 16 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 17 5 C 1S -0.27243 0.25610 -0.11233 -0.04183 -0.25534 18 1PX 0.06827 0.15318 -0.14203 -0.07445 -0.06960 19 1PY 0.19025 0.10158 -0.20611 -0.04332 0.16806 20 1PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 21 6 C 1S 0.27434 0.25402 -0.11277 -0.05025 0.25412 22 1PX -0.06669 0.15305 -0.14123 -0.07611 0.06804 23 1PY 0.18994 -0.10365 0.20640 0.03804 0.16926 24 1PZ -0.00001 0.00001 -0.00002 0.00000 -0.00001 25 7 H 1S 0.12178 -0.04207 0.25870 0.01761 -0.04939 26 8 H 1S -0.12184 -0.04149 0.25872 0.01630 0.05023 27 9 H 1S -0.14275 0.16200 -0.06096 -0.04481 -0.20484 28 10 H 1S 0.14383 0.16082 -0.06128 -0.05129 0.20355 29 11 C 1S 0.36535 0.35651 0.12047 -0.09930 -0.23759 30 1PX 0.01349 -0.07147 -0.02593 -0.08067 0.18089 31 1PY -0.01510 -0.04107 -0.15166 0.05816 0.11371 32 1PZ 0.00000 0.00000 0.00001 0.00001 0.00001 33 12 H 1S 0.17462 0.18843 0.10408 -0.05437 -0.17381 34 13 C 1S -0.36345 0.35909 0.12080 -0.10588 0.23534 35 1PX -0.01416 -0.07067 -0.02527 -0.07375 -0.18311 36 1PY -0.01448 0.04135 0.15131 -0.06042 0.11257 37 1PZ 0.00000 -0.00001 -0.00001 0.00001 -0.00002 38 14 H 1S -0.17355 0.18975 0.10397 -0.05905 0.17281 39 15 H 1S -0.17355 0.18974 0.10399 -0.05905 0.17280 40 16 H 1S 0.17462 0.18843 0.10409 -0.05437 -0.17380 41 17 S 1S 0.00107 0.14583 -0.02042 0.49254 0.00772 42 1PX 0.00133 0.13579 -0.01470 0.08859 0.00054 43 1PY -0.08162 -0.00053 -0.00034 -0.00200 0.13022 44 1PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 45 1D 0 -0.00020 -0.01855 0.00016 -0.01253 -0.00008 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 -0.00004 -0.00573 -0.00270 -0.00629 -0.00004 49 1D-2 -0.00841 -0.00009 -0.00001 -0.00014 0.00701 50 18 O 1S -0.00117 -0.13141 0.01208 -0.48769 -0.00772 51 1PX 0.00037 0.04676 -0.00694 0.15143 0.00226 52 1PY -0.02405 -0.00019 -0.00016 -0.00075 0.05863 53 1PZ 0.00000 -0.01243 0.00572 -0.25278 -0.00448 54 19 O 1S -0.00117 -0.13141 0.01207 -0.48769 -0.00772 55 1PX 0.00037 0.04677 -0.00694 0.15148 0.00226 56 1PY -0.02405 -0.00019 -0.00016 -0.00073 0.05863 57 1PZ 0.00001 0.01242 -0.00572 0.25275 0.00447 11 12 13 14 15 O O O O O Eigenvalues -- -0.63009 -0.58325 -0.58245 -0.57849 -0.55785 1 1 C 1S 0.04266 -0.18203 0.03494 0.00002 -0.02549 2 1PX -0.00654 -0.00209 0.34105 0.00028 -0.03083 3 1PY 0.30052 -0.21382 0.00815 0.00000 -0.15906 4 1PZ -0.00001 0.00001 -0.00010 0.14165 0.00001 5 2 C 1S 0.10130 0.19517 -0.03379 -0.00003 0.10105 6 1PX -0.18684 -0.14585 -0.18002 -0.00017 0.00875 7 1PY 0.01687 0.09491 -0.26471 -0.00020 0.03190 8 1PZ 0.00000 -0.00002 -0.00023 0.27225 0.00001 9 3 C 1S 0.10145 -0.19502 -0.03156 -0.00003 -0.10186 10 1PX -0.18726 0.14534 -0.18019 -0.00016 -0.01166 11 1PY -0.01617 0.09676 0.26457 0.00024 0.03238 12 1PZ 0.00000 0.00000 -0.00025 0.27271 -0.00002 13 4 C 1S 0.04242 0.18223 0.03371 0.00003 0.02538 14 1PX -0.00765 0.00317 0.34084 0.00028 0.03393 15 1PY -0.30042 -0.21445 -0.00731 0.00001 -0.15831 16 1PZ 0.00002 0.00001 -0.00010 0.14191 0.00000 17 5 C 1S 0.02652 -0.18730 -0.00725 -0.00001 -0.05253 18 1PX 0.30872 -0.16215 -0.22439 -0.00020 -0.00702 19 1PY -0.21200 0.09489 -0.25670 -0.00020 0.01716 20 1PZ 0.00002 -0.00001 -0.00006 0.08563 0.00000 21 6 C 1S 0.02629 0.18718 -0.00872 0.00000 0.05285 22 1PX 0.30942 0.16219 -0.22430 -0.00020 0.00290 23 1PY 0.21056 0.09653 0.25694 0.00021 0.01770 24 1PZ 0.00000 0.00000 -0.00009 0.08556 0.00000 25 7 H 1S 0.21406 -0.24309 0.02181 0.00001 -0.12890 26 8 H 1S 0.21390 0.24362 0.01957 0.00001 0.12823 27 9 H 1S 0.25847 -0.22603 -0.04786 -0.00005 -0.03862 28 10 H 1S 0.25820 0.22655 -0.04946 -0.00004 0.03641 29 11 C 1S -0.09127 -0.01804 0.01493 0.00001 0.05122 30 1PX 0.16601 -0.23205 -0.12766 -0.00011 -0.00427 31 1PY 0.19392 -0.19265 0.13468 0.00012 -0.16402 32 1PZ 0.00001 0.00001 -0.00040 0.43513 -0.00005 33 12 H 1S -0.13009 0.09139 -0.01517 -0.24549 0.07992 34 13 C 1S -0.09169 0.01759 0.01508 0.00001 -0.05037 35 1PX 0.16529 0.23025 -0.12913 -0.00010 0.00507 36 1PY -0.19424 -0.19423 -0.13018 -0.00007 -0.16488 37 1PZ 0.00003 -0.00001 -0.00039 0.43306 0.00007 38 14 H 1S -0.13032 -0.09186 -0.01316 -0.24442 -0.07975 39 15 H 1S -0.13031 -0.09189 -0.01362 0.24438 -0.07971 40 16 H 1S -0.13008 0.09140 -0.01562 0.24546 0.07986 41 17 S 1S 0.01416 -0.00004 0.04630 0.00005 0.00044 42 1PX -0.01799 0.00121 0.28806 0.00030 0.00071 43 1PY 0.00122 -0.21978 -0.00127 0.00000 0.50239 44 1PZ 0.00001 0.00001 -0.00016 0.16278 -0.00002 45 1D 0 0.00299 0.00002 0.02398 0.00003 0.00026 46 1D+1 0.00000 0.00000 0.00001 -0.01124 0.00000 47 1D-1 0.00000 0.00000 0.00000 -0.00018 0.00001 48 1D+2 0.00676 -0.00019 -0.02353 -0.00003 -0.00006 49 1D-2 -0.00002 0.01901 -0.00004 0.00000 -0.05703 50 18 O 1S -0.02010 0.00047 0.10396 -0.15811 0.00024 51 1PX -0.00076 0.00065 0.16222 0.16741 0.00062 52 1PY 0.00089 -0.19818 -0.00110 -0.00017 0.52004 53 1PZ -0.02940 0.00098 0.21199 -0.15334 0.00067 54 19 O 1S -0.02009 0.00047 0.10371 0.15831 0.00024 55 1PX -0.00076 0.00065 0.16244 -0.16710 0.00062 56 1PY 0.00089 -0.19818 -0.00112 0.00015 0.52003 57 1PZ 0.02939 -0.00096 -0.21179 -0.15373 -0.00073 16 17 18 19 20 O O O O O Eigenvalues -- -0.55390 -0.54548 -0.54006 -0.52425 -0.52275 1 1 C 1S 0.00000 0.00002 0.01857 0.00504 -0.06443 2 1PX -0.00001 0.00000 -0.21590 0.07640 -0.01389 3 1PY 0.00000 -0.00003 0.02512 0.02314 0.44598 4 1PZ 0.08402 -0.06878 -0.00003 0.00000 -0.00003 5 2 C 1S 0.00000 0.00001 -0.01458 -0.04140 -0.02006 6 1PX 0.00000 0.00002 0.13580 -0.27578 -0.22998 7 1PY 0.00000 0.00000 0.15227 0.28007 0.02442 8 1PZ 0.14253 -0.12769 -0.00003 -0.00003 -0.00002 9 3 C 1S 0.00000 -0.00001 -0.01439 -0.04092 0.02048 10 1PX 0.00000 -0.00001 0.13527 -0.27425 0.23279 11 1PY 0.00001 0.00000 -0.15270 -0.27859 0.02692 12 1PZ 0.14009 0.12924 -0.00002 0.00000 0.00001 13 4 C 1S 0.00000 -0.00002 0.01904 0.00611 0.06428 14 1PX 0.00000 -0.00001 -0.21591 0.07658 0.01558 15 1PY 0.00000 -0.00002 -0.02382 -0.01788 0.44637 16 1PZ 0.08277 0.06979 -0.00003 0.00000 -0.00002 17 5 C 1S 0.00000 0.00000 -0.00707 0.04998 0.03694 18 1PX 0.00000 0.00003 0.11984 -0.24595 -0.25502 19 1PY 0.00000 0.00000 0.17200 0.25246 0.01677 20 1PZ 0.05639 0.02375 -0.00002 -0.00002 -0.00001 21 6 C 1S 0.00000 -0.00001 -0.00688 0.04964 -0.03745 22 1PX 0.00000 -0.00002 0.11987 -0.24346 0.25744 23 1PY 0.00000 -0.00001 -0.17237 -0.25114 0.01914 24 1PZ 0.05681 -0.02303 0.00000 0.00000 0.00001 25 7 H 1S 0.00000 -0.00001 0.02630 0.01506 0.29001 26 8 H 1S 0.00000 0.00001 0.02620 0.01154 -0.29038 27 9 H 1S 0.00000 0.00002 0.00831 -0.22386 -0.14922 28 10 H 1S 0.00000 -0.00002 0.00894 -0.22166 0.15172 29 11 C 1S 0.00000 0.00000 -0.05582 0.00938 0.00826 30 1PX -0.00001 0.00002 -0.03121 0.25562 -0.13326 31 1PY 0.00001 -0.00002 0.04684 0.25316 -0.16619 32 1PZ 0.18404 0.53294 -0.00005 -0.00001 0.00002 33 12 H 1S -0.10331 -0.31172 -0.03978 -0.12567 0.08125 34 13 C 1S -0.00001 0.00000 -0.05548 0.00939 -0.00821 35 1PX -0.00001 -0.00002 -0.03020 0.25698 0.13015 36 1PY 0.00001 -0.00008 -0.04474 -0.25445 -0.16333 37 1PZ 0.19436 -0.53079 -0.00003 0.00002 0.00000 38 14 H 1S -0.10937 0.31066 -0.03898 -0.12635 -0.07974 39 15 H 1S 0.10935 -0.31067 -0.03903 -0.12637 -0.07977 40 16 H 1S 0.10331 0.31172 -0.03984 -0.12568 0.08128 41 17 S 1S 0.00001 0.00000 0.11063 0.00376 -0.00003 42 1PX 0.00002 0.00000 0.39700 -0.00923 0.00001 43 1PY -0.00001 0.00004 0.00065 -0.00096 0.06673 44 1PZ -0.30756 -0.00307 -0.00002 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.11039 -0.00290 0.00002 46 1D+1 0.08280 0.00117 0.00002 0.00000 0.00000 47 1D-1 0.00017 -0.01784 0.00001 0.00000 0.00000 48 1D+2 0.00000 0.00000 -0.05289 0.01016 -0.00011 49 1D-2 0.00000 -0.00001 -0.00018 0.00019 -0.01162 50 18 O 1S 0.29600 0.00297 0.07931 -0.00391 0.00004 51 1PX -0.32215 -0.00311 0.42564 -0.01763 0.00009 52 1PY -0.00009 -0.03713 0.00084 -0.00124 0.08894 53 1PZ 0.41147 0.00472 0.27686 -0.01954 0.00020 54 19 O 1S -0.29597 -0.00297 0.07934 -0.00392 0.00004 55 1PX 0.32232 0.00312 0.42556 -0.01761 0.00009 56 1PY 0.00013 0.03723 0.00081 -0.00124 0.08894 57 1PZ 0.41133 0.00471 -0.27700 0.01956 -0.00020 21 22 23 24 25 O O O O O Eigenvalues -- -0.46980 -0.45982 -0.45852 -0.45342 -0.45026 1 1 C 1S 0.00001 -0.02911 -0.00001 0.00000 -0.02153 2 1PX -0.00004 -0.33907 -0.00008 -0.00001 0.02273 3 1PY 0.00004 -0.00074 0.00000 0.00001 -0.33463 4 1PZ 0.37508 -0.00002 -0.00877 0.05387 0.00004 5 2 C 1S 0.00000 0.01306 0.00000 0.00000 0.00822 6 1PX 0.00000 0.29730 0.00007 0.00000 0.03111 7 1PY 0.00001 0.02393 0.00001 -0.00001 0.29396 8 1PZ 0.24360 0.00000 -0.01039 0.01791 -0.00001 9 3 C 1S 0.00000 -0.01313 0.00000 0.00000 0.00822 10 1PX 0.00000 -0.29640 -0.00007 0.00000 0.02954 11 1PY 0.00002 0.02511 0.00001 0.00001 -0.29408 12 1PZ 0.24378 -0.00001 0.00995 0.01758 0.00003 13 4 C 1S 0.00001 0.02927 0.00001 0.00000 -0.02150 14 1PX -0.00003 0.33846 0.00008 -0.00001 0.02440 15 1PY 0.00000 -0.00202 0.00000 -0.00001 0.33437 16 1PZ 0.37528 0.00002 0.00777 0.05361 0.00001 17 5 C 1S 0.00000 -0.02803 -0.00001 0.00000 0.00170 18 1PX -0.00001 -0.35222 -0.00008 0.00000 -0.00388 19 1PY 0.00005 0.00649 0.00000 0.00002 -0.37522 20 1PZ 0.44672 -0.00001 0.00265 0.07508 0.00005 21 6 C 1S 0.00000 0.02790 0.00001 0.00000 0.00174 22 1PX -0.00001 0.35273 0.00008 0.00000 -0.00208 23 1PY -0.00001 0.00503 0.00000 -0.00001 0.37523 24 1PZ 0.44665 0.00001 -0.00397 0.07519 0.00001 25 7 H 1S 0.00002 -0.01342 0.00000 0.00001 -0.29167 26 8 H 1S 0.00002 0.01342 0.00000 0.00001 -0.29156 27 9 H 1S -0.00001 -0.27014 -0.00006 0.00000 0.15666 28 10 H 1S 0.00000 0.27041 0.00006 0.00000 0.15685 29 11 C 1S 0.00000 0.08381 0.00002 0.00000 0.02594 30 1PX -0.00003 0.10519 0.00003 -0.00001 0.17987 31 1PY 0.00001 0.26154 0.00006 0.00000 0.04225 32 1PZ -0.21391 0.00001 0.03027 -0.06069 -0.00002 33 12 H 1S 0.14100 -0.06794 -0.01583 0.03711 -0.03491 34 13 C 1S 0.00000 -0.08341 -0.00002 0.00000 0.02612 35 1PX -0.00003 -0.10546 -0.00002 -0.00001 0.17937 36 1PY -0.00003 0.26147 0.00006 0.00000 -0.04242 37 1PZ -0.21418 -0.00004 -0.02943 -0.05970 -0.00002 38 14 H 1S 0.14126 0.06801 0.01532 0.03655 -0.03490 39 15 H 1S -0.14125 0.06801 -0.01529 -0.03654 -0.03493 40 16 H 1S -0.14100 -0.06794 0.01580 -0.03710 -0.03493 41 17 S 1S 0.00000 0.00029 0.00000 0.00000 -0.02485 42 1PX 0.00000 0.00015 0.00000 0.00001 -0.01375 43 1PY 0.00000 -0.00676 0.00000 0.00000 -0.00011 44 1PZ -0.00797 0.00000 0.00033 0.08367 0.00000 45 1D 0 0.00000 -0.00067 -0.00002 -0.00003 0.04942 46 1D+1 -0.04260 0.00000 0.00058 0.19440 0.00001 47 1D-1 0.00040 -0.00005 0.20579 -0.00045 0.00000 48 1D+2 0.00000 0.00024 -0.00001 0.00002 -0.00500 49 1D-2 0.00000 -0.01551 0.00002 0.00001 0.00017 50 18 O 1S -0.00705 0.00011 0.00003 0.00299 -0.00833 51 1PX -0.06704 -0.00155 0.00118 0.52102 0.10130 52 1PY 0.00130 0.03657 0.69085 -0.00176 -0.00052 53 1PZ -0.09592 -0.00006 0.00166 0.43696 -0.01011 54 19 O 1S 0.00705 0.00011 -0.00003 -0.00299 -0.00833 55 1PX 0.06698 -0.00155 -0.00118 -0.52095 0.10128 56 1PY -0.00131 0.03688 -0.69083 0.00180 -0.00051 57 1PZ -0.09592 0.00006 0.00173 0.43707 0.01011 26 27 28 29 30 O O O O V Eigenvalues -- -0.39181 -0.35843 -0.34794 -0.32045 -0.07592 1 1 C 1S -0.04083 -0.00001 0.00000 -0.05538 -0.05775 2 1PX 0.09138 0.00004 0.00000 0.10471 0.07363 3 1PY 0.06505 -0.00003 0.00001 0.01155 0.03275 4 1PZ 0.00001 -0.57599 0.04240 0.00008 0.00004 5 2 C 1S 0.03732 0.00000 0.00000 -0.03096 0.03960 6 1PX -0.08447 0.00000 -0.00003 -0.06689 -0.01985 7 1PY -0.11484 -0.00001 0.00002 0.05049 -0.05173 8 1PZ -0.00005 -0.25668 0.51161 0.00000 0.00002 9 3 C 1S 0.03692 0.00000 0.00000 0.03184 0.04004 10 1PX -0.08679 0.00000 -0.00003 0.06595 -0.01970 11 1PY 0.11458 0.00002 0.00003 0.05187 0.05243 12 1PZ -0.00006 0.25727 0.51135 0.00000 0.00002 13 4 C 1S -0.04185 0.00001 0.00000 0.05453 -0.05743 14 1PX 0.09442 -0.00004 0.00000 -0.10315 0.07310 15 1PY -0.06563 0.00003 0.00000 0.01117 -0.03295 16 1PZ 0.00002 0.57602 0.04161 -0.00008 0.00004 17 5 C 1S 0.01283 0.00000 0.00000 -0.01414 0.01173 18 1PX -0.04117 0.00000 0.00002 0.05525 -0.01786 19 1PY 0.02631 0.00002 -0.00002 0.01191 -0.00432 20 1PZ 0.00006 0.29685 -0.44314 -0.00005 -0.00003 21 6 C 1S 0.01259 0.00000 0.00000 0.01436 0.01183 22 1PX -0.03901 0.00000 0.00002 -0.05573 -0.01801 23 1PY -0.02639 -0.00001 -0.00003 0.01206 0.00448 24 1PZ 0.00007 -0.29757 -0.44270 0.00004 -0.00003 25 7 H 1S 0.03987 0.00000 0.00000 -0.01881 0.00565 26 8 H 1S 0.03955 0.00000 0.00000 0.01919 0.00579 27 9 H 1S -0.03736 0.00001 0.00000 0.03641 -0.01396 28 10 H 1S -0.03577 -0.00001 0.00000 -0.03680 -0.01408 29 11 C 1S -0.02696 0.00001 0.00000 0.07871 -0.10749 30 1PX 0.21783 -0.00006 0.00001 -0.44579 0.37938 31 1PY -0.24854 0.00005 -0.00002 0.39935 -0.35821 32 1PZ 0.00000 -0.07748 -0.12767 0.00003 -0.00003 33 12 H 1S 0.05069 0.06261 0.10944 -0.04383 0.01985 34 13 C 1S -0.02575 -0.00001 0.00000 -0.07804 -0.10679 35 1PX 0.21019 0.00006 0.00000 0.45094 0.38265 36 1PY 0.24238 0.00006 -0.00001 0.40346 0.36026 37 1PZ -0.00003 0.07727 -0.12774 -0.00008 -0.00007 38 14 H 1S 0.04963 -0.06252 0.10961 0.04410 0.01954 39 15 H 1S 0.04967 0.06253 -0.10959 0.04410 0.01953 40 16 H 1S 0.05072 -0.06262 -0.10943 -0.04383 0.01984 41 17 S 1S -0.33384 0.00000 -0.00007 -0.00430 0.42629 42 1PX -0.28128 0.00000 -0.00005 -0.00265 0.06061 43 1PY 0.00098 -0.00002 0.00000 -0.24939 0.00332 44 1PZ 0.00003 -0.00001 -0.00208 0.00001 -0.00001 45 1D 0 0.26785 0.00000 0.00004 0.00218 -0.16072 46 1D+1 0.00005 -0.00002 -0.00179 0.00001 -0.00002 47 1D-1 0.00002 -0.00047 0.00000 0.00001 -0.00001 48 1D+2 -0.01505 0.00000 0.00000 0.00036 -0.05158 49 1D-2 0.00114 -0.00001 0.00000 -0.11461 0.00078 50 18 O 1S -0.04134 0.00001 0.00100 -0.00009 -0.04321 51 1PX 0.42537 0.00012 0.01220 0.00253 -0.11166 52 1PY -0.00233 -0.00584 -0.00009 0.25107 -0.00193 53 1PZ -0.18002 0.00001 0.00024 -0.00225 0.27758 54 19 O 1S -0.04134 -0.00001 -0.00100 -0.00009 -0.04321 55 1PX 0.42541 -0.00012 -0.01209 0.00254 -0.11171 56 1PY -0.00231 0.00590 0.00009 0.25107 -0.00196 57 1PZ 0.17994 0.00000 0.00032 0.00223 -0.27756 31 32 33 34 35 V V V V V Eigenvalues -- 0.00483 0.00514 0.00749 0.05474 0.08913 1 1 C 1S -0.00004 0.00000 -0.02927 -0.01836 0.00000 2 1PX 0.00004 -0.00003 0.03203 0.02422 0.00002 3 1PY 0.00002 0.00003 0.01542 0.00879 -0.00002 4 1PZ -0.00833 0.57193 0.00001 -0.00001 -0.40301 5 2 C 1S -0.00002 0.00000 -0.01390 -0.01045 0.00000 6 1PX 0.00003 0.00001 0.00103 0.03643 -0.00002 7 1PY 0.00004 -0.00001 0.05369 -0.02471 0.00003 8 1PZ -0.50703 -0.29322 0.00068 0.00001 0.38108 9 3 C 1S 0.00001 0.00000 0.01324 -0.01105 0.00000 10 1PX -0.00002 0.00001 -0.00026 0.03714 0.00001 11 1PY 0.00010 -0.00002 0.05402 0.02406 -0.00002 12 1PZ 0.51571 -0.27771 -0.00068 0.00001 -0.38098 13 4 C 1S 0.00004 0.00000 0.02965 -0.01868 0.00000 14 1PX -0.00004 -0.00003 -0.03239 0.02452 -0.00002 15 1PY 0.00002 0.00003 0.01581 -0.00906 0.00002 16 1PZ -0.00920 0.57197 -0.00002 -0.00001 0.40284 17 5 C 1S -0.00001 0.00000 -0.00686 -0.00043 0.00000 18 1PX 0.00003 0.00001 0.01093 0.00188 0.00002 19 1PY -0.00001 -0.00002 0.00843 0.00072 -0.00002 20 1PZ -0.47208 -0.30413 0.00065 0.00000 -0.42864 21 6 C 1S 0.00001 0.00000 0.00671 -0.00048 0.00000 22 1PX -0.00003 0.00001 -0.01073 0.00193 -0.00002 23 1PY 0.00004 -0.00002 0.00840 -0.00079 0.00002 24 1PZ 0.48120 -0.28939 -0.00065 0.00000 0.42871 25 7 H 1S -0.00001 0.00000 -0.01039 0.00362 0.00000 26 8 H 1S 0.00001 0.00000 0.01045 0.00348 0.00000 27 9 H 1S 0.00001 0.00000 0.00949 -0.00474 0.00000 28 10 H 1S -0.00001 0.00000 -0.00938 -0.00465 0.00000 29 11 C 1S 0.00010 0.00001 0.07580 -0.03952 0.00000 30 1PX -0.00027 -0.00002 -0.21161 0.14870 -0.00001 31 1PY 0.00023 0.00002 0.18531 -0.11540 0.00001 32 1PZ -0.01615 0.00575 0.00004 -0.00001 -0.01743 33 12 H 1S 0.07456 -0.03859 0.01791 -0.00107 -0.06484 34 13 C 1S -0.00009 0.00000 -0.07419 -0.03810 0.00000 35 1PX 0.00026 -0.00001 0.20982 0.14584 0.00001 36 1PY 0.00023 -0.00001 0.18318 0.11281 0.00002 37 1PZ 0.01594 0.00626 -0.00006 -0.00002 0.01737 38 14 H 1S -0.07339 -0.04084 -0.01765 -0.00093 0.06479 39 15 H 1S 0.07333 0.04083 -0.01785 -0.00093 -0.06479 40 16 H 1S -0.07450 0.03859 0.01811 -0.00107 0.06484 41 17 S 1S 0.00000 -0.00002 -0.00308 -0.13030 0.00000 42 1PX 0.00000 0.00001 0.00287 0.76050 0.00000 43 1PY 0.00106 0.00003 0.77630 -0.00335 0.00001 44 1PZ -0.00003 -0.00111 -0.00003 -0.00008 -0.00014 45 1D 0 0.00000 0.00001 0.00130 0.15852 0.00000 46 1D+1 -0.00001 -0.00077 0.00000 0.00001 -0.00008 47 1D-1 0.00066 0.00000 -0.00001 0.00002 -0.00019 48 1D+2 0.00000 0.00000 0.00081 0.14330 0.00000 49 1D-2 0.00009 0.00000 0.06506 0.00045 0.00000 50 18 O 1S 0.00001 0.00017 0.00087 0.11179 0.00003 51 1PX 0.00002 0.00045 0.00005 -0.12697 0.00005 52 1PY -0.00176 -0.00002 -0.32598 0.00135 0.00069 53 1PZ -0.00001 -0.00048 -0.00325 -0.33397 -0.00003 54 19 O 1S -0.00001 -0.00017 0.00087 0.11179 -0.00003 55 1PX -0.00002 -0.00045 0.00006 -0.12690 -0.00005 56 1PY 0.00087 0.00000 -0.32598 0.00138 -0.00070 57 1PZ 0.00000 -0.00044 0.00328 0.33399 -0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 0.09682 0.13606 0.15012 0.16254 0.17574 1 1 C 1S 0.00000 -0.05877 -0.11151 0.07317 -0.02954 2 1PX 0.00000 0.30370 0.00812 0.01115 -0.11884 3 1PY 0.00000 0.02676 0.21538 0.05268 0.11454 4 1PZ 0.00238 0.00001 -0.00001 0.00000 -0.00001 5 2 C 1S 0.00000 -0.06887 0.09181 -0.44776 0.05880 6 1PX 0.00000 0.42445 -0.08302 0.27183 0.12575 7 1PY 0.00000 -0.07481 0.42116 0.28665 -0.30787 8 1PZ -0.00342 0.00002 -0.00003 -0.00001 0.00002 9 3 C 1S 0.00000 -0.07187 -0.09271 0.44914 -0.04654 10 1PX 0.00000 0.42745 0.08090 -0.26848 -0.12608 11 1PY 0.00000 0.07561 0.42133 0.28658 -0.31717 12 1PZ -0.00365 0.00001 -0.00002 -0.00002 0.00001 13 4 C 1S 0.00000 -0.05769 0.11230 -0.07339 0.02914 14 1PX 0.00000 0.30339 -0.01138 -0.00738 0.13183 15 1PY 0.00000 -0.02665 0.21620 0.05245 0.10995 16 1PZ 0.00260 0.00002 -0.00001 -0.00001 0.00000 17 5 C 1S 0.00000 -0.07219 0.00521 0.04669 0.18363 18 1PX 0.00000 0.17113 0.08613 -0.03071 0.06715 19 1PY 0.00000 0.05873 0.29609 0.02141 0.50222 20 1PZ -0.00103 0.00000 -0.00001 0.00000 -0.00002 21 6 C 1S 0.00000 -0.07188 -0.00471 -0.04710 -0.18209 22 1PX 0.00000 0.17006 -0.08709 0.03315 -0.05622 23 1PY 0.00000 -0.05771 0.29696 0.02087 0.50288 24 1PZ -0.00081 0.00001 -0.00002 0.00000 -0.00003 25 7 H 1S 0.00000 0.03533 -0.17617 -0.14690 -0.10876 26 8 H 1S 0.00000 0.03604 0.17623 0.14677 0.10469 27 9 H 1S 0.00000 -0.09807 0.10127 -0.00562 0.05481 28 10 H 1S 0.00000 -0.09876 -0.09952 0.00372 -0.06510 29 11 C 1S 0.00000 0.19000 0.09574 -0.19815 -0.01473 30 1PX 0.00000 0.24608 0.26312 -0.18072 -0.15265 31 1PY 0.00000 0.25341 0.15085 -0.18677 -0.11539 32 1PZ -0.00606 0.00000 -0.00001 -0.00001 0.00001 33 12 H 1S 0.02380 0.03256 0.06733 0.03700 -0.08620 34 13 C 1S 0.00000 0.18832 -0.09771 0.19866 0.01187 35 1PX 0.00000 0.24183 -0.26396 0.17991 0.14436 36 1PY 0.00000 -0.25148 0.15255 -0.18800 -0.10987 37 1PZ -0.00613 0.00003 -0.00001 0.00003 0.00000 38 14 H 1S 0.02320 0.03177 -0.06677 -0.03716 0.08400 39 15 H 1S -0.02320 0.03176 -0.06679 -0.03718 0.08401 40 16 H 1S -0.02379 0.03256 0.06735 0.03703 -0.08621 41 17 S 1S 0.00000 -0.00541 0.00019 -0.00005 -0.00016 42 1PX 0.00008 -0.05516 0.00006 0.00035 0.00044 43 1PY 0.00003 -0.00019 -0.03429 -0.02238 0.01444 44 1PZ 0.76248 0.00000 0.00000 0.00000 0.00000 45 1D 0 -0.00007 -0.01175 0.00004 0.00012 0.00009 46 1D+1 0.37983 -0.00001 0.00000 0.00000 0.00000 47 1D-1 0.00052 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00004 0.00291 0.00018 -0.00021 -0.00044 49 1D-2 0.00002 -0.00012 0.00822 0.01869 -0.00582 50 18 O 1S -0.17342 -0.00550 -0.00003 0.00004 0.00008 51 1PX -0.27761 0.01340 -0.00006 -0.00008 -0.00004 52 1PY -0.00031 0.00003 0.01095 0.01073 -0.00502 53 1PZ 0.16991 0.01204 0.00009 -0.00012 -0.00022 54 19 O 1S 0.17342 -0.00550 -0.00003 0.00004 0.00008 55 1PX 0.27765 0.01340 -0.00006 -0.00008 -0.00005 56 1PY 0.00033 0.00003 0.01095 0.01073 -0.00502 57 1PZ 0.16985 -0.01205 -0.00009 0.00012 0.00022 41 42 43 44 45 V V V V V Eigenvalues -- 0.17760 0.17818 0.18445 0.20217 0.20443 1 1 C 1S 0.01221 0.09580 0.36174 0.30837 0.00001 2 1PX 0.31326 -0.45701 0.07407 0.15143 0.00000 3 1PY 0.09754 -0.06781 -0.33378 -0.10262 -0.00003 4 1PZ 0.00001 -0.00002 0.00002 0.00001 0.01395 5 2 C 1S 0.31423 -0.27070 -0.15491 -0.01407 -0.00001 6 1PX -0.00434 -0.34643 -0.22374 -0.19010 -0.00001 7 1PY 0.25922 -0.04455 -0.10211 0.00145 -0.00001 8 1PZ -0.00002 -0.00001 0.00000 0.00000 -0.04186 9 3 C 1S 0.31203 0.27232 -0.15528 0.01445 -0.00001 10 1PX -0.00060 0.34604 -0.22353 0.18970 -0.00001 11 1PY -0.24646 -0.04731 0.10205 0.00033 0.00001 12 1PZ 0.00001 0.00002 -0.00001 0.00000 -0.06583 13 4 C 1S 0.01286 -0.09570 0.36183 -0.30805 0.00001 14 1PX 0.30601 0.45816 0.07557 -0.15191 0.00000 15 1PY -0.10195 -0.07010 0.33351 -0.10241 0.00003 16 1PZ 0.00002 0.00003 -0.00002 0.00000 0.02140 17 5 C 1S 0.03882 -0.12319 -0.19078 0.45542 -0.00002 18 1PX 0.23619 0.21611 0.32580 -0.08517 0.00000 19 1PY -0.02195 0.05277 0.12475 0.03385 0.00001 20 1PZ 0.00001 0.00000 0.00001 -0.00001 -0.00668 21 6 C 1S 0.04614 0.12340 -0.19099 -0.45487 -0.00002 22 1PX 0.23889 -0.21472 0.32521 0.08582 0.00000 23 1PY 0.00236 0.05374 -0.12560 0.03386 -0.00002 24 1PZ 0.00001 -0.00001 0.00002 0.00000 -0.00425 25 7 H 1S -0.11582 -0.01284 0.04472 -0.15005 0.00002 26 8 H 1S -0.12017 0.01229 0.04468 0.14935 0.00002 27 9 H 1S -0.27521 -0.07260 -0.06997 -0.27657 0.00002 28 10 H 1S -0.27397 0.07126 -0.07001 0.27559 0.00002 29 11 C 1S -0.09837 -0.02392 -0.00460 -0.01313 0.00001 30 1PX -0.21642 0.00903 0.03666 0.05670 0.00002 31 1PY -0.14526 0.06278 -0.03537 0.09965 -0.00002 32 1PZ 0.00002 0.00001 -0.00002 0.00003 0.50802 33 12 H 1S -0.03928 0.05683 -0.00291 0.06218 0.41932 34 13 C 1S -0.10145 0.02343 -0.00427 0.01197 0.00000 35 1PX -0.22377 -0.01031 0.03704 -0.05684 0.00002 36 1PY 0.15095 0.06356 0.03535 0.09946 0.00007 37 1PZ 0.00000 -0.00002 -0.00003 -0.00005 0.40173 38 14 H 1S -0.04149 -0.05709 -0.00303 -0.06133 0.33246 39 15 H 1S -0.04152 -0.05708 -0.00299 -0.06127 -0.33247 40 16 H 1S -0.03931 0.05682 -0.00287 0.06213 -0.41934 41 17 S 1S -0.00468 -0.00004 0.00861 -0.00001 0.00000 42 1PX 0.02197 -0.00001 0.00468 -0.00005 0.00000 43 1PY -0.00004 0.01008 -0.00012 0.00613 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02553 45 1D 0 0.00582 -0.00002 0.00300 -0.00003 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00513 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00255 48 1D+2 -0.01650 -0.00004 0.00687 0.00012 0.00000 49 1D-2 -0.00003 -0.00596 0.00017 -0.00983 0.00000 50 18 O 1S 0.00318 0.00001 -0.00085 -0.00001 0.00623 51 1PX -0.00359 0.00001 -0.00338 0.00001 0.00836 52 1PY 0.00002 -0.00306 0.00004 -0.00230 0.00017 53 1PZ -0.00878 -0.00002 0.00385 0.00002 -0.00618 54 19 O 1S 0.00319 0.00001 -0.00085 -0.00001 -0.00623 55 1PX -0.00358 0.00001 -0.00338 0.00001 -0.00837 56 1PY 0.00002 -0.00306 0.00004 -0.00230 -0.00018 57 1PZ 0.00878 0.00002 -0.00385 -0.00002 -0.00617 46 47 48 49 50 V V V V V Eigenvalues -- 0.20600 0.21089 0.21828 0.21919 0.22105 1 1 C 1S 0.00002 -0.24900 0.11195 -0.10131 0.13606 2 1PX 0.00000 0.14852 -0.01376 0.01364 0.20946 3 1PY -0.00002 -0.27969 0.13348 -0.19566 0.13630 4 1PZ 0.03344 0.00002 -0.00001 0.00001 0.00000 5 2 C 1S 0.00000 0.11477 -0.04693 -0.00485 0.09238 6 1PX -0.00002 0.02347 0.03532 0.06234 0.00834 7 1PY -0.00003 0.12316 -0.07776 -0.05557 0.07418 8 1PZ -0.10865 0.00000 0.00001 0.00001 0.00000 9 3 C 1S 0.00000 0.11452 -0.04599 0.00124 0.09224 10 1PX 0.00002 0.02463 0.04534 -0.05670 0.00860 11 1PY -0.00002 -0.12208 0.08787 -0.04653 -0.07353 12 1PZ 0.09598 0.00001 0.00000 0.00000 0.00001 13 4 C 1S -0.00002 -0.25088 0.09770 0.11464 0.13524 14 1PX 0.00000 0.14923 -0.01304 -0.01228 0.20900 15 1PY -0.00001 0.28052 -0.10923 -0.21139 -0.13503 16 1PZ -0.02934 -0.00001 0.00001 0.00001 0.00002 17 5 C 1S 0.00003 -0.13697 -0.03021 0.04084 -0.29803 18 1PX 0.00001 -0.06645 -0.01508 -0.11488 -0.13406 19 1PY 0.00001 0.07459 0.02312 0.18064 0.24888 20 1PZ 0.00946 -0.00001 0.00000 -0.00001 -0.00002 21 6 C 1S -0.00004 -0.13708 -0.02621 -0.04905 -0.29793 22 1PX -0.00001 -0.06691 -0.02951 0.11063 -0.13697 23 1PY 0.00000 -0.07625 -0.04535 0.17215 -0.25020 24 1PZ -0.01073 0.00000 0.00000 0.00000 0.00001 25 7 H 1S 0.00000 0.43641 -0.19081 0.24424 -0.21595 26 8 H 1S 0.00000 0.43903 -0.15899 -0.26666 -0.21347 27 9 H 1S -0.00003 0.17658 0.04342 0.13884 0.40600 28 10 H 1S 0.00003 0.17771 0.06150 -0.12593 0.40816 29 11 C 1S 0.00000 0.07258 0.40226 -0.28851 -0.10282 30 1PX -0.00001 -0.10010 -0.03621 0.03579 -0.02539 31 1PY 0.00002 -0.10856 -0.21149 0.16449 0.02001 32 1PZ -0.40129 -0.00002 -0.00001 0.00000 -0.00001 33 12 H 1S -0.32672 -0.12246 -0.36765 0.27389 0.07594 34 13 C 1S 0.00000 0.06924 0.35731 0.33979 -0.10643 35 1PX 0.00002 -0.10063 -0.03220 -0.04278 -0.02478 36 1PY 0.00008 0.10752 0.18573 0.19198 -0.02171 37 1PZ 0.50794 -0.00003 -0.00003 -0.00002 0.00000 38 14 H 1S 0.41466 -0.11982 -0.32552 -0.32151 0.07926 39 15 H 1S -0.41465 -0.11978 -0.32552 -0.32152 0.07928 40 16 H 1S 0.32672 -0.12243 -0.36764 0.27390 0.07595 41 17 S 1S 0.00000 -0.00257 -0.00042 -0.00007 0.00072 42 1PX 0.00000 0.00396 -0.00927 -0.00050 0.00701 43 1PY 0.00000 0.00020 0.00111 -0.01368 0.00007 44 1PZ -0.00254 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 -0.00037 -0.00897 -0.00051 0.00513 46 1D+1 -0.00053 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.01948 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 -0.01463 -0.01235 -0.00083 -0.00365 49 1D-2 0.00000 -0.00027 -0.00154 0.01850 -0.00006 50 18 O 1S 0.00063 0.00144 0.00103 0.00007 0.00015 51 1PX 0.00086 0.00145 0.00850 0.00051 -0.00356 52 1PY -0.00114 -0.00010 -0.00079 0.00993 -0.00004 53 1PZ -0.00062 -0.00377 -0.00159 -0.00014 -0.00069 54 19 O 1S -0.00063 0.00144 0.00103 0.00007 0.00015 55 1PX -0.00086 0.00145 0.00850 0.00051 -0.00356 56 1PY 0.00114 -0.00010 -0.00079 0.00993 -0.00004 57 1PZ -0.00062 0.00377 0.00159 0.00014 0.00069 51 52 53 54 55 V V V V V Eigenvalues -- 0.22263 0.22831 0.26153 0.26588 0.26793 1 1 C 1S -0.28228 0.02819 0.00629 -0.00237 0.00000 2 1PX 0.01094 -0.00424 -0.00027 0.00504 0.00000 3 1PY -0.06764 0.32645 -0.00201 0.00070 0.00000 4 1PZ 0.00000 -0.00002 0.00000 0.00000 -0.00051 5 2 C 1S 0.01734 0.13774 0.00317 0.00815 0.00000 6 1PX 0.13236 0.13220 -0.01226 -0.00223 0.00000 7 1PY 0.10716 -0.20015 -0.00691 0.00568 0.00000 8 1PZ 0.00000 0.00002 0.00000 0.00000 0.00214 9 3 C 1S -0.01731 -0.13772 -0.00316 0.00829 0.00000 10 1PX -0.13192 -0.13256 0.01241 -0.00230 0.00000 11 1PY 0.10752 -0.19920 -0.00699 -0.00571 0.00000 12 1PZ -0.00001 0.00000 0.00000 0.00000 -0.00218 13 4 C 1S 0.28144 -0.02753 -0.00637 -0.00239 0.00000 14 1PX -0.01134 0.00573 0.00027 0.00508 0.00000 15 1PY -0.06667 0.32524 -0.00207 -0.00075 0.00000 16 1PZ 0.00000 -0.00002 0.00000 0.00000 0.00052 17 5 C 1S 0.16200 -0.09794 0.00156 -0.00150 0.00000 18 1PX 0.38584 0.19284 -0.00386 -0.00057 0.00000 19 1PY 0.00781 -0.19036 -0.00039 0.00134 0.00000 20 1PZ 0.00001 0.00002 0.00000 0.00000 -0.00010 21 6 C 1S -0.16167 0.09769 -0.00153 -0.00149 0.00000 22 1PX -0.38566 -0.19390 0.00382 -0.00057 0.00000 23 1PY 0.00981 -0.18986 -0.00039 -0.00133 0.00000 24 1PZ -0.00002 0.00000 0.00000 0.00000 0.00009 25 7 H 1S 0.24629 -0.27941 -0.00348 0.00042 0.00000 26 8 H 1S -0.24485 0.27793 0.00351 0.00042 0.00000 27 9 H 1S -0.38547 -0.14995 0.00115 0.00148 0.00000 28 10 H 1S 0.38498 0.15045 -0.00115 0.00147 0.00000 29 11 C 1S 0.01180 -0.22259 0.02618 -0.00688 0.00000 30 1PX -0.00115 0.00134 -0.03464 -0.00022 0.00000 31 1PY -0.04104 0.11161 0.02915 -0.02026 0.00000 32 1PZ 0.00001 0.00000 0.00000 0.00000 0.01275 33 12 H 1S -0.02077 0.18540 -0.00852 -0.00129 0.00513 34 13 C 1S -0.01251 0.22652 -0.02553 -0.00694 0.00000 35 1PX 0.00118 -0.00243 0.03403 0.00012 0.00000 36 1PY -0.04147 0.11342 0.02857 0.02003 0.00000 37 1PZ -0.00001 -0.00001 -0.00001 0.00000 -0.01241 38 14 H 1S 0.02144 -0.18908 0.00834 -0.00117 -0.00499 39 15 H 1S 0.02145 -0.18908 0.00834 -0.00117 0.00499 40 16 H 1S -0.02079 0.18540 -0.00852 -0.00129 -0.00513 41 17 S 1S 0.00002 -0.00004 -0.00005 -0.04706 0.00000 42 1PX 0.00004 0.00001 -0.00015 -0.02371 0.00000 43 1PY -0.00662 -0.00718 -0.04659 -0.00022 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00026 45 1D 0 0.00005 -0.00001 0.00158 -0.54571 -0.00009 46 1D+1 0.00000 0.00000 -0.00005 -0.00018 -0.00063 47 1D-1 0.00000 0.00000 -0.00011 -0.00004 0.97824 48 1D+2 -0.00004 0.00001 -0.00504 0.80939 -0.00002 49 1D-2 0.01337 0.01095 0.98856 0.00507 0.00011 50 18 O 1S 0.00000 0.00000 -0.00007 0.02512 0.00007 51 1PX -0.00002 0.00001 -0.00051 0.14403 0.00019 52 1PY 0.00268 0.00605 0.08468 0.00044 -0.14599 53 1PZ 0.00001 -0.00002 0.00000 -0.01278 -0.00013 54 19 O 1S 0.00000 0.00000 -0.00007 0.02512 -0.00007 55 1PX -0.00002 0.00001 -0.00051 0.14403 -0.00019 56 1PY 0.00268 0.00605 0.08467 0.00043 0.14599 57 1PZ -0.00001 0.00002 0.00000 0.01275 -0.00014 56 57 V V Eigenvalues -- 0.28490 0.30959 1 1 C 1S -0.00248 0.00000 2 1PX 0.00148 0.00000 3 1PY 0.00153 0.00000 4 1PZ 0.00000 -0.00004 5 2 C 1S 0.00338 0.00000 6 1PX 0.00371 0.00000 7 1PY 0.00383 0.00000 8 1PZ 0.00000 0.00045 9 3 C 1S 0.00346 0.00000 10 1PX 0.00371 0.00000 11 1PY -0.00393 0.00000 12 1PZ 0.00000 0.00047 13 4 C 1S -0.00252 0.00000 14 1PX 0.00150 0.00000 15 1PY -0.00156 0.00000 16 1PZ 0.00000 -0.00005 17 5 C 1S 0.00027 0.00000 18 1PX -0.00074 0.00000 19 1PY -0.00010 0.00000 20 1PZ 0.00000 0.00001 21 6 C 1S 0.00026 0.00000 22 1PX -0.00072 0.00000 23 1PY 0.00011 0.00000 24 1PZ 0.00000 0.00001 25 7 H 1S 0.00087 0.00000 26 8 H 1S 0.00089 0.00000 27 9 H 1S 0.00020 0.00000 28 10 H 1S 0.00019 0.00000 29 11 C 1S 0.01372 0.00000 30 1PX -0.02272 0.00000 31 1PY 0.00851 0.00000 32 1PZ 0.00000 -0.00280 33 12 H 1S -0.00601 -0.00300 34 13 C 1S 0.01343 0.00000 35 1PX -0.02227 0.00000 36 1PY -0.00845 0.00000 37 1PZ 0.00000 -0.00267 38 14 H 1S -0.00589 -0.00291 39 15 H 1S -0.00589 0.00291 40 16 H 1S -0.00601 0.00300 41 17 S 1S 0.12599 0.00000 42 1PX -0.10051 -0.00003 43 1PY 0.00015 -0.00001 44 1PZ 0.00001 -0.26043 45 1D 0 0.74509 -0.00016 46 1D+1 0.00008 0.89414 47 1D-1 0.00008 0.00045 48 1D+2 0.56273 0.00009 49 1D-2 0.00150 0.00004 50 18 O 1S -0.08113 0.10779 51 1PX -0.12718 0.04591 52 1PY -0.00013 0.00009 53 1PZ 0.16569 -0.22933 54 19 O 1S -0.08114 -0.10778 55 1PX -0.12721 -0.04595 56 1PY -0.00014 -0.00011 57 1PZ -0.16567 -0.22932 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10848 2 1PX 0.00231 0.96909 3 1PY 0.06817 -0.00328 1.07101 4 1PZ 0.00000 0.00000 0.00000 1.01817 5 2 C 1S 0.29329 -0.43047 -0.24639 -0.00001 1.08300 6 1PX 0.42530 -0.46773 -0.32093 -0.00003 0.00128 7 1PY 0.21565 -0.29643 -0.06658 0.00003 -0.00675 8 1PZ 0.00002 -0.00004 0.00002 0.64257 0.00000 9 3 C 1S -0.00840 0.01507 0.01887 0.00000 0.30618 10 1PX -0.00123 0.00217 -0.01727 0.00000 -0.01796 11 1PY -0.00459 0.01584 0.01594 0.00000 0.48646 12 1PZ 0.00000 0.00000 0.00000 0.01461 -0.00003 13 4 C 1S -0.02851 0.00447 0.01939 0.00000 -0.00838 14 1PX 0.00439 -0.03228 -0.00337 0.00001 0.01497 15 1PY -0.01941 0.00356 0.01021 -0.00002 -0.01889 16 1PZ 0.00000 0.00001 -0.00002 -0.32836 0.00000 17 5 C 1S 0.00232 -0.00225 0.01045 0.00000 -0.02377 18 1PX 0.00656 0.01203 0.01037 0.00000 0.01226 19 1PY -0.00520 -0.02078 0.01742 0.00000 -0.01064 20 1PZ 0.00000 0.00000 0.00000 -0.00591 0.00000 21 6 C 1S 0.29429 0.41981 -0.25486 0.00003 -0.00242 22 1PX -0.43702 -0.45261 0.32379 -0.00006 0.01942 23 1PY 0.23811 0.32383 -0.08252 0.00005 -0.00029 24 1PZ -0.00003 -0.00006 0.00005 0.68543 0.00000 25 7 H 1S 0.56875 -0.00070 0.79941 -0.00004 -0.01411 26 8 H 1S 0.01015 -0.00053 -0.00517 0.00000 0.04490 27 9 H 1S 0.04241 0.05497 -0.03266 0.00000 0.00640 28 10 H 1S -0.01979 -0.01318 0.01319 0.00000 0.04677 29 11 C 1S 0.01532 -0.02037 -0.01624 0.00000 -0.01220 30 1PX 0.05600 -0.07579 -0.04039 -0.00001 -0.01261 31 1PY -0.00389 0.00587 -0.00262 0.00001 -0.02452 32 1PZ 0.00000 0.00000 0.00000 -0.00819 0.00000 33 12 H 1S -0.00048 0.00096 0.00172 0.00316 0.02261 34 13 C 1S -0.01961 0.01669 -0.00350 0.00000 0.28027 35 1PX -0.01527 -0.00606 0.01422 0.00000 0.37422 36 1PY 0.00583 -0.03499 -0.00327 -0.00001 -0.31751 37 1PZ 0.00000 0.00001 0.00000 -0.03805 0.00004 38 14 H 1S 0.00150 -0.00613 -0.00434 0.06060 -0.00554 39 15 H 1S 0.00149 -0.00611 -0.00435 -0.06059 -0.00554 40 16 H 1S -0.00048 0.00096 0.00172 -0.00316 0.02262 41 17 S 1S 0.03660 -0.05084 -0.02047 -0.00001 -0.03145 42 1PX 0.02617 -0.03062 -0.01289 -0.00001 -0.01055 43 1PY 0.03085 -0.03767 -0.00968 -0.00001 0.01381 44 1PZ 0.00000 0.00001 0.00000 -0.00161 0.00000 45 1D 0 -0.01490 0.01999 0.00823 0.00001 0.01395 46 1D+1 0.00000 0.00000 0.00000 -0.00073 0.00000 47 1D-1 0.00000 0.00000 0.00000 -0.00039 0.00000 48 1D+2 -0.00192 0.00370 0.00143 0.00000 0.00571 49 1D-2 0.00824 -0.00882 -0.00281 0.00000 0.00448 50 18 O 1S -0.00078 0.00191 0.00066 0.00045 0.00267 51 1PX -0.01352 0.01739 0.00720 0.00057 0.00883 52 1PY -0.01445 0.01714 0.00540 0.00049 -0.00466 53 1PZ 0.01787 -0.02595 -0.01058 -0.00012 -0.02086 54 19 O 1S -0.00078 0.00191 0.00066 -0.00045 0.00267 55 1PX -0.01353 0.01740 0.00720 -0.00056 0.00884 56 1PY -0.01445 0.01714 0.00540 -0.00047 -0.00466 57 1PZ -0.01787 0.02594 0.01057 -0.00011 0.02086 6 7 8 9 10 6 1PX 0.94874 7 1PY 0.01069 0.94571 8 1PZ 0.00000 0.00000 0.99629 9 3 C 1S -0.01998 -0.48638 0.00002 1.08302 10 1PX 0.10940 0.02566 -0.00003 0.00139 0.94840 11 1PY -0.02859 -0.61126 0.00006 0.00686 -0.01088 12 1PZ -0.00002 0.00008 0.66578 0.00000 0.00000 13 4 C 1S -0.00124 0.00462 0.00000 0.29333 0.42440 14 1PX 0.00223 -0.01582 0.00000 -0.42950 -0.46512 15 1PY 0.01730 0.01592 0.00000 0.24816 0.32256 16 1PZ 0.00000 0.00000 0.01451 -0.00004 -0.00007 17 5 C 1S -0.01467 0.00557 0.00000 -0.00243 -0.00406 18 1PX 0.00069 -0.01173 0.00001 0.01945 0.01500 19 1PY -0.01736 -0.01302 -0.00002 0.00022 0.00823 20 1PZ 0.00002 -0.00002 -0.32890 0.00000 0.00000 21 6 C 1S -0.00408 0.00014 0.00000 -0.02377 -0.01468 22 1PX 0.01509 0.01734 0.00000 0.01231 0.00081 23 1PY -0.00830 0.00615 0.00000 0.01058 0.01731 24 1PZ 0.00000 0.00000 -0.01118 0.00000 0.00001 25 7 H 1S -0.02425 -0.00140 0.00000 0.04491 -0.00419 26 8 H 1S -0.00441 -0.05806 0.00000 -0.01409 -0.02427 27 9 H 1S 0.00624 -0.00194 0.00000 0.04678 0.05627 28 10 H 1S 0.05640 0.02836 0.00000 0.00640 0.00626 29 11 C 1S 0.00211 0.01564 0.00000 0.28012 -0.39761 30 1PX 0.02092 0.04170 -0.00001 0.37515 -0.38252 31 1PY -0.02030 0.02081 0.00000 0.31635 -0.41241 32 1PZ 0.00000 -0.00001 -0.04448 0.00000 0.00000 33 12 H 1S -0.00009 -0.03064 0.06663 -0.00542 0.00908 34 13 C 1S -0.39681 0.23776 -0.00002 -0.01222 0.00208 35 1PX -0.37915 0.40947 -0.00009 -0.01243 0.02075 36 1PY 0.41344 -0.08701 -0.00001 0.02456 0.02041 37 1PZ -0.00005 0.00002 0.15061 0.00000 0.00000 38 14 H 1S 0.00929 0.00519 -0.02960 0.02254 0.00003 39 15 H 1S 0.00928 0.00520 0.02959 0.02255 0.00003 40 16 H 1S -0.00009 -0.03066 -0.06662 -0.00542 0.00908 41 17 S 1S 0.03390 0.04114 -0.00003 -0.03171 0.03387 42 1PX -0.00318 0.02241 -0.00001 -0.01052 -0.00339 43 1PY 0.01515 -0.03523 0.00002 -0.01394 -0.01539 44 1PZ 0.00000 0.00000 0.00218 0.00000 0.00000 45 1D 0 -0.01397 -0.01476 0.00001 0.01409 -0.01400 46 1D+1 0.00000 0.00000 0.00083 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00065 0.00000 0.00000 48 1D+2 -0.01073 0.00033 0.00000 0.00587 -0.01091 49 1D-2 0.00047 -0.01156 0.00001 -0.00448 -0.00054 50 18 O 1S -0.00503 -0.00151 -0.00054 0.00271 -0.00507 51 1PX -0.00715 -0.01370 -0.00080 0.00890 -0.00710 52 1PY -0.00666 0.02017 -0.00149 0.00470 0.00677 53 1PZ 0.02594 0.01918 0.00045 -0.02110 0.02607 54 19 O 1S -0.00503 -0.00151 0.00054 0.00271 -0.00507 55 1PX -0.00715 -0.01370 0.00081 0.00890 -0.00711 56 1PY -0.00666 0.02017 0.00147 0.00470 0.00677 57 1PZ -0.02594 -0.01918 0.00048 0.02110 -0.02607 11 12 13 14 15 11 1PY 0.94573 12 1PZ 0.00000 0.99644 13 4 C 1S -0.21751 0.00004 1.10846 14 1PX 0.29819 -0.00007 0.00202 0.96919 15 1PY -0.06916 0.00006 -0.06816 0.00372 1.07098 16 1PZ 0.00005 0.64259 0.00001 0.00000 0.00000 17 5 C 1S -0.00011 0.00000 0.29430 0.42086 0.25312 18 1PX -0.01742 0.00000 -0.43802 -0.45531 -0.32225 19 1PY 0.00617 0.00000 -0.23628 -0.32225 -0.07983 20 1PZ 0.00000 -0.01132 -0.00001 -0.00003 0.00003 21 6 C 1S -0.00551 0.00000 0.00232 -0.00231 -0.01044 22 1PX 0.01169 0.00001 0.00658 0.01210 -0.01035 23 1PY -0.01314 -0.00002 0.00518 0.02080 0.01738 24 1PZ -0.00002 -0.32891 0.00000 0.00000 0.00000 25 7 H 1S 0.05808 0.00000 0.01015 -0.00050 0.00517 26 8 H 1S 0.00151 0.00000 0.56872 -0.00398 -0.79942 27 9 H 1S -0.02862 0.00001 -0.01979 -0.01324 -0.01314 28 10 H 1S 0.00192 0.00000 0.04241 0.05511 0.03243 29 11 C 1S -0.23576 0.00001 -0.01969 0.01680 0.00345 30 1PX -0.40797 -0.00004 -0.01529 -0.00587 -0.01417 31 1PY -0.08455 0.00004 -0.00574 0.03488 -0.00343 32 1PZ 0.00001 0.15049 0.00000 0.00000 0.00000 33 12 H 1S -0.00547 -0.02959 0.00136 -0.00595 0.00428 34 13 C 1S -0.01567 0.00000 0.01545 -0.02047 0.01638 35 1PX -0.04176 0.00000 0.05593 -0.07552 0.04067 36 1PY 0.02064 -0.00001 0.00376 -0.00572 -0.00263 37 1PZ 0.00000 -0.04443 0.00000 0.00000 0.00000 38 14 H 1S 0.03058 0.06668 -0.00052 0.00100 -0.00174 39 15 H 1S 0.03058 -0.06668 -0.00052 0.00101 -0.00174 40 16 H 1S -0.00547 0.02959 0.00135 -0.00594 0.00427 41 17 S 1S -0.04161 -0.00002 0.03650 -0.05064 0.02066 42 1PX -0.02250 -0.00001 0.02623 -0.03059 0.01303 43 1PY -0.03569 -0.00001 -0.03070 0.03739 -0.00970 44 1PZ 0.00000 0.00224 0.00000 0.00000 0.00000 45 1D 0 0.01490 0.00001 -0.01487 0.01992 -0.00831 46 1D+1 0.00000 0.00088 0.00000 0.00000 0.00000 47 1D-1 0.00000 -0.00063 0.00000 0.00000 0.00000 48 1D+2 -0.00026 0.00000 -0.00189 0.00368 -0.00145 49 1D-2 -0.01175 -0.00001 -0.00820 0.00873 -0.00282 50 18 O 1S 0.00153 -0.00056 -0.00077 0.00190 -0.00067 51 1PX 0.01381 -0.00086 -0.01351 0.01734 -0.00727 52 1PY 0.02056 0.00149 0.01429 -0.01689 0.00537 53 1PZ -0.01939 0.00047 0.01782 -0.02585 0.01068 54 19 O 1S 0.00153 0.00056 -0.00077 0.00190 -0.00067 55 1PX 0.01381 0.00088 -0.01351 0.01734 -0.00728 56 1PY 0.02056 -0.00147 0.01429 -0.01688 0.00537 57 1PZ 0.01938 0.00050 -0.01782 0.02585 -0.01068 16 17 18 19 20 16 1PZ 1.01831 17 5 C 1S 0.00000 1.10437 18 1PX -0.00003 0.06251 1.03925 19 1PY 0.00003 -0.03376 -0.03931 0.99832 20 1PZ 0.68543 0.00001 0.00000 0.00000 1.00154 21 6 C 1S 0.00000 0.28782 -0.00400 0.49098 -0.00003 22 1PX 0.00000 -0.00607 0.09996 0.00464 -0.00002 23 1PY 0.00000 -0.49096 -0.00779 -0.64832 0.00007 24 1PZ -0.00595 0.00003 -0.00002 0.00007 0.64598 25 7 H 1S 0.00000 0.04472 -0.00205 0.06394 0.00000 26 8 H 1S 0.00004 -0.01644 0.01685 0.00609 0.00000 27 9 H 1S 0.00000 0.57151 0.68842 -0.40346 0.00005 28 10 H 1S 0.00000 -0.01765 0.00168 -0.02070 0.00000 29 11 C 1S 0.00000 0.02474 -0.03462 -0.01654 -0.00001 30 1PX 0.00000 0.02851 -0.03135 -0.02364 0.00002 31 1PY 0.00000 0.01915 -0.03240 -0.01237 -0.00002 32 1PZ -0.03810 0.00000 0.00000 0.00000 -0.01232 33 12 H 1S 0.06051 0.00153 -0.00172 -0.00062 0.00315 34 13 C 1S 0.00000 0.00571 -0.00483 -0.00119 0.00000 35 1PX -0.00002 0.00087 0.00867 0.00400 0.00000 36 1PY -0.00001 -0.01132 0.01324 0.00245 0.00001 37 1PZ -0.00821 0.00000 0.00000 0.00000 0.02949 38 14 H 1S 0.00315 -0.00194 0.00203 -0.00008 -0.04192 39 15 H 1S -0.00315 -0.00194 0.00203 -0.00008 0.04191 40 16 H 1S -0.06051 0.00153 -0.00172 -0.00062 -0.00315 41 17 S 1S -0.00002 -0.00775 0.01419 0.00248 0.00002 42 1PX -0.00001 -0.00404 0.00644 0.00174 0.00001 43 1PY 0.00001 0.00672 -0.01295 -0.00556 0.00001 44 1PZ -0.00166 0.00000 0.00000 0.00000 0.00045 45 1D 0 0.00001 0.00330 -0.00568 -0.00115 -0.00001 46 1D+1 -0.00075 0.00000 0.00000 0.00000 0.00016 47 1D-1 0.00040 0.00000 0.00000 0.00000 0.00025 48 1D+2 0.00000 0.00103 -0.00176 -0.00029 0.00000 49 1D-2 0.00000 0.00174 -0.00279 -0.00146 0.00000 50 18 O 1S 0.00046 0.00040 -0.00087 -0.00007 -0.00015 51 1PX 0.00059 0.00272 -0.00459 -0.00102 -0.00014 52 1PY -0.00050 -0.00320 0.00587 0.00285 -0.00066 53 1PZ -0.00013 -0.00454 0.00824 0.00144 -0.00002 54 19 O 1S -0.00046 0.00040 -0.00087 -0.00007 0.00015 55 1PX -0.00058 0.00272 -0.00459 -0.00102 0.00013 56 1PY 0.00049 -0.00320 0.00587 0.00285 0.00065 57 1PZ -0.00012 0.00454 -0.00824 -0.00144 -0.00004 21 22 23 24 25 21 6 C 1S 1.10438 22 1PX 0.06263 1.03961 23 1PY 0.03351 0.03912 0.99800 24 1PZ 0.00000 0.00000 0.00000 1.00154 25 7 H 1S -0.01645 0.01685 -0.00617 0.00000 0.84834 26 8 H 1S 0.04472 -0.00231 -0.06393 0.00000 0.00901 27 9 H 1S -0.01764 0.00176 0.02070 0.00000 -0.01303 28 10 H 1S 0.57151 0.69011 0.40055 0.00001 -0.01323 29 11 C 1S 0.00572 -0.00487 0.00123 0.00000 -0.00832 30 1PX 0.00088 0.00866 -0.00404 0.00000 -0.01069 31 1PY 0.01132 -0.01326 0.00252 0.00000 -0.00983 32 1PZ 0.00000 0.00000 0.00000 0.02951 0.00000 33 12 H 1S -0.00195 0.00205 0.00006 -0.04188 0.00435 34 13 C 1S 0.02474 -0.03453 0.01669 -0.00001 -0.00925 35 1PX 0.02844 -0.03106 0.02372 0.00002 -0.01526 36 1PY -0.01925 0.03251 -0.01257 0.00002 0.01247 37 1PZ 0.00000 0.00000 0.00000 -0.01231 0.00000 38 14 H 1S 0.00149 -0.00165 0.00060 0.00317 0.00726 39 15 H 1S 0.00149 -0.00166 0.00060 -0.00317 0.00726 40 16 H 1S -0.00195 0.00204 0.00006 0.04188 0.00435 41 17 S 1S -0.00778 0.01424 -0.00256 0.00001 -0.00319 42 1PX -0.00405 0.00645 -0.00177 0.00001 -0.00090 43 1PY -0.00673 0.01297 -0.00561 -0.00001 0.00860 44 1PZ 0.00000 0.00000 0.00000 0.00048 0.00000 45 1D 0 0.00331 -0.00569 0.00118 -0.00001 0.00118 46 1D+1 0.00000 0.00000 0.00000 0.00018 0.00000 47 1D-1 0.00000 0.00000 0.00000 -0.00025 0.00000 48 1D+2 0.00103 -0.00176 0.00030 0.00000 0.00007 49 1D-2 -0.00174 0.00280 -0.00147 0.00000 0.00234 50 18 O 1S 0.00040 -0.00087 0.00007 -0.00016 0.00021 51 1PX 0.00273 -0.00460 0.00105 -0.00017 0.00096 52 1PY 0.00322 -0.00591 0.00288 0.00067 -0.00404 53 1PZ -0.00456 0.00826 -0.00148 -0.00001 -0.00191 54 19 O 1S 0.00040 -0.00087 0.00007 0.00016 0.00021 55 1PX 0.00273 -0.00461 0.00105 0.00016 0.00096 56 1PY 0.00322 -0.00591 0.00288 -0.00066 -0.00404 57 1PZ 0.00455 -0.00826 0.00148 -0.00003 0.00191 26 27 28 29 30 26 8 H 1S 0.84838 27 9 H 1S -0.01323 0.85226 28 10 H 1S -0.01302 -0.01275 0.85225 29 11 C 1S -0.00925 -0.00773 0.00423 1.14890 30 1PX -0.01532 -0.00684 0.01474 -0.07278 1.07396 31 1PY -0.01243 -0.00898 -0.00182 -0.00654 -0.04081 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 12 H 1S 0.00729 0.00047 0.00086 0.55575 -0.16471 34 13 C 1S -0.00832 0.00425 -0.00772 -0.02838 0.05796 35 1PX -0.01067 0.01471 -0.00677 0.05896 -0.22819 36 1PY 0.00983 0.00178 0.00903 0.07466 -0.21573 37 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00004 38 14 H 1S 0.00434 0.00085 0.00051 0.00782 -0.01975 39 15 H 1S 0.00434 0.00085 0.00051 0.00782 -0.01975 40 16 H 1S 0.00729 0.00047 0.00086 0.55575 -0.16465 41 17 S 1S -0.00325 0.00874 0.00879 0.07966 -0.28097 42 1PX -0.00089 0.00468 0.00468 0.10865 -0.23848 43 1PY -0.00869 -0.00835 0.00840 -0.12782 0.33848 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 1D 0 0.00120 -0.00348 -0.00349 -0.03655 0.11678 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00002 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00009 -0.00078 -0.00078 0.00250 0.00909 49 1D-2 -0.00237 -0.00189 0.00191 -0.03974 0.09579 50 18 O 1S 0.00021 -0.00040 -0.00040 0.00376 0.00080 51 1PX 0.00098 -0.00302 -0.00303 -0.04188 0.10953 52 1PY 0.00410 0.00397 -0.00401 0.05548 -0.13495 53 1PZ -0.00194 0.00476 0.00478 0.02431 -0.11622 54 19 O 1S 0.00021 -0.00040 -0.00040 0.00376 0.00080 55 1PX 0.00098 -0.00302 -0.00303 -0.04189 0.10956 56 1PY 0.00410 0.00397 -0.00401 0.05548 -0.13494 57 1PZ 0.00194 -0.00476 -0.00478 -0.02430 0.11621 31 32 33 34 35 31 1PY 1.10637 32 1PZ 0.00000 1.16015 33 12 H 1S -0.38449 -0.68755 0.83189 34 13 C 1S -0.07389 0.00000 0.00782 1.14884 35 1PX 0.21650 0.00002 -0.02005 -0.07263 1.07374 36 1PY 0.23083 0.00002 -0.01969 0.00696 0.04088 37 1PZ -0.00005 0.00076 -0.00424 0.00000 0.00000 38 14 H 1S 0.01946 -0.00426 0.00856 0.55627 -0.16571 39 15 H 1S 0.01946 0.00426 -0.00592 0.55627 -0.16565 40 16 H 1S -0.38456 0.68754 0.00963 0.00782 -0.02005 41 17 S 1S 0.27358 0.00002 -0.01670 0.07872 -0.28179 42 1PX 0.25036 0.00002 -0.00339 0.10672 -0.23743 43 1PY -0.27442 -0.00002 -0.01129 0.12612 -0.33846 44 1PZ -0.00001 0.03170 -0.01820 -0.00002 0.00004 45 1D 0 -0.10991 -0.00001 0.00832 -0.03606 0.11700 46 1D+1 -0.00001 0.01443 -0.00881 -0.00001 0.00003 47 1D-1 0.00000 -0.00670 0.00469 -0.00001 0.00002 48 1D+2 0.00531 0.00000 -0.00211 0.00226 0.00957 49 1D-2 -0.08312 -0.00001 -0.00191 0.03916 -0.09571 50 18 O 1S 0.00133 -0.00733 0.00677 0.00368 0.00094 51 1PX -0.10551 -0.01094 0.01575 -0.04130 0.10968 52 1PY 0.11045 0.00262 0.00350 -0.05502 0.13595 53 1PZ 0.10974 0.00657 -0.01778 0.02414 -0.11707 54 19 O 1S 0.00133 0.00733 -0.00143 0.00368 0.00095 55 1PX -0.10553 0.01092 0.00162 -0.04130 0.10971 56 1PY 0.11044 -0.00260 0.00168 -0.05502 0.13596 57 1PZ -0.10973 0.00655 0.00833 -0.02413 0.11703 36 37 38 39 40 36 1PY 1.10555 37 1PZ 0.00001 1.15963 38 14 H 1S 0.38326 -0.68768 0.83214 39 15 H 1S 0.38349 0.68757 0.00930 0.83214 40 16 H 1S -0.01968 0.00425 -0.00592 0.00856 0.83189 41 17 S 1S -0.27384 0.00006 -0.01666 -0.01665 -0.01669 42 1PX -0.24844 0.00005 -0.00330 -0.00329 -0.00339 43 1PY -0.27483 0.00006 0.01097 0.01097 -0.01129 44 1PZ 0.00004 0.03107 -0.01789 0.01789 0.01820 45 1D 0 0.10994 -0.00003 0.00827 0.00826 0.00831 46 1D+1 0.00003 0.01409 -0.00861 0.00862 0.00882 47 1D-1 0.00002 0.00654 -0.00459 0.00459 -0.00469 48 1D+2 -0.00448 0.00000 -0.00200 -0.00200 -0.00211 49 1D-2 -0.08312 0.00002 0.00181 0.00181 -0.00191 50 18 O 1S -0.00112 -0.00719 0.00669 -0.00137 -0.00143 51 1PX 0.10540 -0.01077 0.01550 0.00167 0.00161 52 1PY 0.11144 -0.00262 -0.00330 -0.00150 0.00168 53 1PZ -0.11041 0.00648 -0.01766 -0.00838 -0.00833 54 19 O 1S -0.00112 0.00719 -0.00137 0.00669 0.00677 55 1PX 0.10542 0.01073 0.00168 0.01550 0.01575 56 1PY 0.11146 0.00257 -0.00150 -0.00330 0.00350 57 1PZ 0.11038 0.00643 0.00839 0.01765 0.01777 41 42 43 44 45 41 17 S 1S 1.56614 42 1PX 0.16915 0.80719 43 1PY 0.00104 0.00024 0.78571 44 1PZ -0.00002 -0.00001 0.00000 0.70027 45 1D 0 -0.06092 -0.09956 -0.00020 0.00003 0.19157 46 1D+1 -0.00001 -0.00002 -0.00001 -0.11378 0.00002 47 1D-1 0.00000 -0.00001 0.00000 -0.00009 0.00001 48 1D+2 0.01539 -0.05929 -0.00021 -0.00001 -0.01716 49 1D-2 0.00005 -0.00034 -0.00624 -0.00001 0.00009 50 18 O 1S 0.08878 -0.18061 -0.00028 0.32094 0.09885 51 1PX 0.10790 0.18984 -0.00013 0.44767 0.35162 52 1PY 0.00006 0.00007 0.51589 0.00043 0.00017 53 1PZ -0.36670 0.50868 0.00091 -0.37892 -0.06546 54 19 O 1S 0.08878 -0.18068 -0.00031 -0.32090 0.09883 55 1PX 0.10798 0.18964 -0.00017 -0.44779 0.35168 56 1PY 0.00010 0.00002 0.51589 -0.00051 0.00022 57 1PZ 0.36668 -0.50879 -0.00099 -0.37873 0.06529 46 47 48 49 50 46 1D+1 0.11242 47 1D-1 0.00004 0.08533 48 1D+2 0.00001 0.00000 0.00857 49 1D-2 0.00000 0.00000 -0.00010 0.03454 50 18 O 1S -0.06093 -0.00005 0.01437 -0.00003 1.87329 51 1PX 0.12895 -0.00009 -0.06507 0.00023 -0.11528 52 1PY -0.00010 0.28568 0.00021 -0.12626 -0.00004 53 1PZ 0.28096 0.00026 -0.04198 -0.00005 0.23484 54 19 O 1S 0.06096 0.00006 0.01438 -0.00003 0.04022 55 1PX -0.12876 0.00014 -0.06508 0.00022 0.09729 56 1PY 0.00013 -0.28565 0.00024 -0.12632 0.00018 57 1PZ 0.28100 0.00030 0.04205 0.00009 -0.01797 51 52 53 54 55 51 1PX 1.70991 52 1PY -0.00025 1.72965 53 1PZ 0.13818 0.00002 1.40407 54 19 O 1S 0.09730 0.00018 0.01795 1.87329 55 1PX 0.02691 0.00001 -0.09276 -0.11533 1.70985 56 1PY 0.00002 -0.18508 -0.00018 -0.00006 -0.00026 57 1PZ 0.09281 0.00022 0.26995 -0.23482 -0.13824 56 57 56 1PY 1.72966 57 1PZ -0.00005 1.40412 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10848 2 1PX 0.00000 0.96909 3 1PY 0.00000 0.00000 1.07101 4 1PZ 0.00000 0.00000 0.00000 1.01817 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08300 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.94874 7 1PY 0.00000 0.94571 8 1PZ 0.00000 0.00000 0.99629 9 3 C 1S 0.00000 0.00000 0.00000 1.08302 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94840 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.94573 12 1PZ 0.00000 0.99644 13 4 C 1S 0.00000 0.00000 1.10846 14 1PX 0.00000 0.00000 0.00000 0.96919 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07098 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.01831 17 5 C 1S 0.00000 1.10437 18 1PX 0.00000 0.00000 1.03925 19 1PY 0.00000 0.00000 0.00000 0.99832 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00154 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.10438 22 1PX 0.00000 1.03961 23 1PY 0.00000 0.00000 0.99800 24 1PZ 0.00000 0.00000 0.00000 1.00154 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84834 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.84838 27 9 H 1S 0.00000 0.85226 28 10 H 1S 0.00000 0.00000 0.85225 29 11 C 1S 0.00000 0.00000 0.00000 1.14890 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07396 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.10637 32 1PZ 0.00000 1.16015 33 12 H 1S 0.00000 0.00000 0.83189 34 13 C 1S 0.00000 0.00000 0.00000 1.14884 35 1PX 0.00000 0.00000 0.00000 0.00000 1.07374 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.10555 37 1PZ 0.00000 1.15963 38 14 H 1S 0.00000 0.00000 0.83214 39 15 H 1S 0.00000 0.00000 0.00000 0.83214 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83189 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 1.56614 42 1PX 0.00000 0.80719 43 1PY 0.00000 0.00000 0.78571 44 1PZ 0.00000 0.00000 0.00000 0.70027 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.19157 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 0.11242 47 1D-1 0.00000 0.08533 48 1D+2 0.00000 0.00000 0.00857 49 1D-2 0.00000 0.00000 0.00000 0.03454 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87329 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 1.70991 52 1PY 0.00000 1.72965 53 1PZ 0.00000 0.00000 1.40407 54 19 O 1S 0.00000 0.00000 0.00000 1.87329 55 1PX 0.00000 0.00000 0.00000 0.00000 1.70985 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 1.72966 57 1PZ 0.00000 1.40412 Gross orbital populations: 1 1 1 C 1S 1.10848 2 1PX 0.96909 3 1PY 1.07101 4 1PZ 1.01817 5 2 C 1S 1.08300 6 1PX 0.94874 7 1PY 0.94571 8 1PZ 0.99629 9 3 C 1S 1.08302 10 1PX 0.94840 11 1PY 0.94573 12 1PZ 0.99644 13 4 C 1S 1.10846 14 1PX 0.96919 15 1PY 1.07098 16 1PZ 1.01831 17 5 C 1S 1.10437 18 1PX 1.03925 19 1PY 0.99832 20 1PZ 1.00154 21 6 C 1S 1.10438 22 1PX 1.03961 23 1PY 0.99800 24 1PZ 1.00154 25 7 H 1S 0.84834 26 8 H 1S 0.84838 27 9 H 1S 0.85226 28 10 H 1S 0.85225 29 11 C 1S 1.14890 30 1PX 1.07396 31 1PY 1.10637 32 1PZ 1.16015 33 12 H 1S 0.83189 34 13 C 1S 1.14884 35 1PX 1.07374 36 1PY 1.10555 37 1PZ 1.15963 38 14 H 1S 0.83214 39 15 H 1S 0.83214 40 16 H 1S 0.83189 41 17 S 1S 1.56614 42 1PX 0.80719 43 1PY 0.78571 44 1PZ 0.70027 45 1D 0 0.19157 46 1D+1 0.11242 47 1D-1 0.08533 48 1D+2 0.00857 49 1D-2 0.03454 50 18 O 1S 1.87329 51 1PX 1.70991 52 1PY 1.72965 53 1PZ 1.40407 54 19 O 1S 1.87329 55 1PX 1.70985 56 1PY 1.72966 57 1PZ 1.40412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.973587 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143477 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143525 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.848339 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852249 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.489379 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831886 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.487754 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832135 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832139 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831888 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.291738 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.716921 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.716925 Mulliken charges: 1 1 C -0.166745 2 C 0.026260 3 C 0.026413 4 C -0.166933 5 C -0.143477 6 C -0.143525 7 H 0.151661 8 H 0.151622 9 H 0.147741 10 H 0.147751 11 C -0.489379 12 H 0.168114 13 C -0.487754 14 H 0.167865 15 H 0.167861 16 H 0.168112 17 S 1.708262 18 O -0.716921 19 O -0.716925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015084 2 C 0.026260 3 C 0.026413 4 C -0.015311 5 C 0.004264 6 C 0.004226 11 C -0.153154 13 C -0.152029 17 S 1.708262 18 O -0.716921 19 O -0.716925 APT charges: 1 1 C -0.166745 2 C 0.026260 3 C 0.026413 4 C -0.166933 5 C -0.143477 6 C -0.143525 7 H 0.151661 8 H 0.151622 9 H 0.147741 10 H 0.147751 11 C -0.489379 12 H 0.168114 13 C -0.487754 14 H 0.167865 15 H 0.167861 16 H 0.168112 17 S 1.708262 18 O -0.716921 19 O -0.716925 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015084 2 C 0.026260 3 C 0.026413 4 C -0.015311 5 C 0.004264 6 C 0.004226 11 C -0.153154 13 C -0.152029 17 S 1.708262 18 O -0.716921 19 O -0.716925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0433 Y= -0.0020 Z= -0.0003 Tot= 3.0433 N-N= 3.296795685474D+02 E-N=-5.877086557903D+02 KE=-3.413709866763D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195651 -0.902493 2 O -1.107701 -0.857915 3 O -1.103323 -1.109383 4 O -0.997501 -1.004712 5 O -0.988672 -1.003789 6 O -0.887701 -0.902463 7 O -0.852868 -0.855213 8 O -0.780149 -0.776170 9 O -0.743370 -0.606069 10 O -0.731276 -0.731500 11 O -0.630086 -0.624203 12 O -0.583254 -0.578052 13 O -0.582448 -0.491472 14 O -0.578494 -0.552386 15 O -0.557853 -0.412423 16 O -0.553904 -0.396497 17 O -0.545479 -0.565070 18 O -0.540060 -0.393918 19 O -0.524248 -0.500049 20 O -0.522747 -0.511346 21 O -0.469805 -0.466874 22 O -0.459818 -0.443770 23 O -0.458519 -0.264867 24 O -0.453422 -0.264553 25 O -0.450265 -0.441438 26 O -0.391814 -0.301013 27 O -0.358434 -0.393676 28 O -0.347943 -0.392073 29 O -0.320446 -0.325163 30 V -0.075916 -0.266420 31 V 0.004828 -0.286593 32 V 0.005140 -0.283765 33 V 0.007489 -0.140522 34 V 0.054740 -0.083004 35 V 0.089129 -0.242239 36 V 0.096817 -0.046526 37 V 0.136062 -0.200283 38 V 0.150124 -0.198286 39 V 0.162537 -0.237390 40 V 0.175735 -0.172704 41 V 0.177596 -0.210145 42 V 0.178182 -0.183123 43 V 0.184449 -0.198570 44 V 0.202170 -0.245507 45 V 0.204428 -0.247682 46 V 0.205997 -0.244557 47 V 0.210892 -0.247728 48 V 0.218281 -0.268305 49 V 0.219189 -0.251363 50 V 0.221053 -0.230993 51 V 0.222631 -0.221398 52 V 0.228310 -0.205773 53 V 0.261533 -0.118136 54 V 0.265881 -0.101651 55 V 0.267926 -0.102187 56 V 0.284897 -0.055293 57 V 0.309589 -0.020491 Total kinetic energy from orbitals=-3.413709866763D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.562 0.520 126.828 0.000 -0.005 44.194 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 -0.000136151 -0.000080159 0.000000950 2 6 0.000130071 -0.000006154 -0.000000565 3 6 0.000125880 0.000046562 -0.000000295 4 6 -0.000142295 0.000061892 0.000000974 5 6 0.000070119 0.000173354 -0.000000154 6 6 0.000060557 -0.000173082 0.000000135 7 1 0.000043491 0.000040186 -0.000000016 8 1 0.000048514 -0.000039385 0.000000008 9 1 -0.000052262 -0.000021476 0.000000003 10 1 -0.000050633 0.000022739 -0.000000102 11 6 -0.053284209 0.046099361 0.000002804 12 1 -0.000010971 -0.000020294 -0.000026981 13 6 -0.053199914 -0.046120835 0.000007753 14 1 -0.000011671 0.000022248 -0.000020997 15 1 -0.000010520 0.000023987 0.000020893 16 1 -0.000009562 -0.000021859 0.000026290 17 16 0.106506325 -0.000007403 -0.000011128 18 8 -0.000038572 0.000000342 0.000015847 19 8 -0.000038197 -0.000000024 -0.000015420 ------------------------------------------------------------------- Cartesian Forces: Max 0.106506325 RMS 0.019315248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066844672 RMS 0.009247514 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03457 -0.00336 -0.00330 0.00421 0.00964 Eigenvalues --- 0.01095 0.01149 0.01245 0.01755 0.02214 Eigenvalues --- 0.02239 0.02646 0.02727 0.02817 0.02950 Eigenvalues --- 0.03365 0.03430 0.03644 0.04350 0.04538 Eigenvalues --- 0.05122 0.05184 0.05260 0.06237 0.08725 Eigenvalues --- 0.10906 0.11068 0.11282 0.11290 0.13235 Eigenvalues --- 0.15051 0.15326 0.16509 0.23069 0.25704 Eigenvalues --- 0.25772 0.26213 0.26507 0.27094 0.27180 Eigenvalues --- 0.27776 0.28124 0.39372 0.40188 0.47353 Eigenvalues --- 0.49976 0.51311 0.52545 0.53373 0.54380 Eigenvalues --- 0.68233 Eigenvectors required to have negative eigenvalues: R18 R15 A31 A23 A24 1 0.65358 0.63690 -0.18331 -0.09725 -0.09722 A29 A30 D13 D16 D17 1 -0.09679 -0.09677 0.08138 0.08137 -0.08130 RFO step: Lambda0=7.521293113D-02 Lambda=-1.55859716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04424023 RMS(Int)= 0.00447899 Iteration 2 RMS(Cart)= 0.00599202 RMS(Int)= 0.00099549 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00099545 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67018 -0.00047 0.00000 0.00289 0.00282 2.67300 R2 2.62924 0.00040 0.00000 -0.00135 -0.00131 2.62793 R3 2.06017 0.00004 0.00000 0.00049 0.00049 2.06066 R4 2.67681 -0.00631 0.00000 0.00118 0.00081 2.67762 R5 2.75647 -0.00317 0.00000 -0.01831 -0.01866 2.73781 R6 2.67014 -0.00046 0.00000 0.00292 0.00288 2.67303 R7 2.75712 -0.00315 0.00000 -0.01028 -0.01025 2.74687 R8 2.62923 0.00040 0.00000 -0.00124 -0.00117 2.62806 R9 2.06018 0.00004 0.00000 0.00051 0.00051 2.06069 R10 2.64418 0.00063 0.00000 0.00035 0.00046 2.64465 R11 2.05706 -0.00003 0.00000 -0.00005 -0.00005 2.05701 R12 2.05705 -0.00003 0.00000 -0.00004 -0.00004 2.05701 R13 2.03962 0.00004 0.00000 -0.00221 -0.00221 2.03741 R14 2.03963 0.00003 0.00000 -0.00139 -0.00139 2.03824 R15 4.49755 -0.06684 0.00000 0.03195 0.03232 4.52987 R16 2.03905 0.00003 0.00000 -0.00832 -0.00832 2.03073 R17 2.03905 0.00003 0.00000 -0.00749 -0.00749 2.03156 R18 4.51645 -0.06677 0.00000 0.24492 0.24490 4.76134 R19 2.68725 0.00003 0.00000 -0.00230 -0.00230 2.68495 R20 2.68725 0.00003 0.00000 -0.00159 -0.00159 2.68566 A1 2.12455 -0.00134 0.00000 0.00279 0.00260 2.12715 A2 2.07419 0.00072 0.00000 -0.00244 -0.00235 2.07184 A3 2.08445 0.00063 0.00000 -0.00035 -0.00025 2.08420 A4 2.07155 0.00150 0.00000 -0.00122 -0.00100 2.07055 A5 2.01615 0.00539 0.00000 -0.00473 -0.00398 2.01217 A6 2.19549 -0.00689 0.00000 0.00596 0.00495 2.20044 A7 2.07139 0.00150 0.00000 -0.00289 -0.00283 2.06856 A8 2.19585 -0.00687 0.00000 0.01200 0.01141 2.20726 A9 2.01595 0.00537 0.00000 -0.00912 -0.00861 2.00734 A10 2.12462 -0.00135 0.00000 0.00339 0.00326 2.12788 A11 2.07420 0.00072 0.00000 -0.00165 -0.00159 2.07262 A12 2.08436 0.00062 0.00000 -0.00174 -0.00168 2.08269 A13 2.08715 -0.00016 0.00000 -0.00084 -0.00082 2.08633 A14 2.09852 0.00003 0.00000 0.00029 0.00028 2.09880 A15 2.09752 0.00013 0.00000 0.00055 0.00054 2.09806 A16 2.08711 -0.00016 0.00000 -0.00123 -0.00123 2.08588 A17 2.09854 0.00003 0.00000 0.00053 0.00053 2.09907 A18 2.09753 0.00013 0.00000 0.00070 0.00070 2.09824 A19 2.05098 0.00000 0.00000 0.01651 0.01651 2.06749 A20 2.05097 0.00000 0.00000 0.00756 0.00790 2.05887 A21 1.80508 0.00003 0.00000 0.03891 0.03914 1.84422 A22 2.00483 0.00000 0.00000 0.02258 0.01942 2.02425 A23 1.73302 -0.00001 0.00000 -0.06922 -0.06864 1.66438 A24 1.73303 -0.00001 0.00000 -0.04800 -0.04899 1.68404 A25 2.05259 0.00000 0.00000 0.03419 0.03041 2.08300 A26 2.05258 0.00000 0.00000 0.02518 0.02251 2.07509 A27 1.80058 0.00002 0.00000 -0.01077 -0.01103 1.78955 A28 2.00651 0.00000 0.00000 0.03640 0.02965 2.03616 A29 1.73129 -0.00001 0.00000 -0.08537 -0.08470 1.64659 A30 1.73131 -0.00001 0.00000 -0.06354 -0.06272 1.66859 A31 1.42779 0.01371 0.00000 -0.04611 -0.04625 1.38154 A32 1.92140 -0.00301 0.00000 0.00433 0.00402 1.92543 A33 1.92141 -0.00302 0.00000 -0.01230 -0.01241 1.90899 A34 1.92184 -0.00301 0.00000 0.00926 0.00882 1.93066 A35 1.92181 -0.00301 0.00000 -0.00760 -0.00798 1.91384 A36 2.19753 0.00234 0.00000 0.02479 0.02481 2.22234 D1 0.00001 0.00000 0.00000 0.00482 0.00495 0.00496 D2 -3.14159 0.00000 0.00000 -0.00284 -0.00230 3.13929 D3 -3.14159 0.00000 0.00000 0.00142 0.00140 -3.14019 D4 0.00000 0.00000 0.00000 -0.00624 -0.00585 -0.00586 D5 -0.00001 0.00000 0.00000 -0.00483 -0.00475 -0.00475 D6 3.14159 0.00000 0.00000 -0.00500 -0.00504 3.13654 D7 3.14159 0.00000 0.00000 -0.00141 -0.00117 3.14042 D8 0.00000 0.00000 0.00000 -0.00158 -0.00146 -0.00147 D9 0.00000 0.00000 0.00000 -0.00005 -0.00036 -0.00036 D10 3.14158 0.00000 0.00000 -0.00857 -0.00888 3.13270 D11 -3.14159 0.00000 0.00000 0.00847 0.00776 -3.13383 D12 -0.00001 0.00000 0.00000 -0.00005 -0.00077 -0.00077 D13 1.25834 0.00000 0.00000 0.14451 0.14557 1.40391 D14 -1.25807 0.00001 0.00000 -0.02337 -0.02474 -1.28281 D15 -3.14147 0.00000 0.00000 0.04931 0.04865 -3.09282 D16 -1.88326 0.00000 0.00000 0.13622 0.13769 -1.74557 D17 1.88351 0.00001 0.00000 -0.03165 -0.03261 1.85090 D18 0.00012 0.00000 0.00000 0.04103 0.04077 0.04089 D19 -0.00001 0.00000 0.00000 -0.00475 -0.00447 -0.00448 D20 3.14159 0.00000 0.00000 -0.00138 -0.00126 3.14034 D21 -3.14159 0.00000 0.00000 0.00291 0.00309 -3.13849 D22 0.00001 0.00000 0.00000 0.00628 0.00631 0.00632 D23 1.88749 0.00000 0.00000 -0.09318 -0.09372 1.79376 D24 -1.88772 0.00000 0.00000 -0.01096 -0.01126 -1.89898 D25 -0.00011 0.00000 0.00000 -0.04119 -0.04244 -0.04255 D26 -1.25412 0.00000 0.00000 -0.10147 -0.10199 -1.35611 D27 1.25386 -0.00001 0.00000 -0.01924 -0.01953 1.23434 D28 3.14147 0.00000 0.00000 -0.04947 -0.05070 3.09077 D29 0.00001 0.00000 0.00000 0.00483 0.00476 0.00477 D30 -3.14158 0.00000 0.00000 0.00498 0.00489 -3.13670 D31 -3.14159 0.00000 0.00000 0.00144 0.00153 -3.14006 D32 0.00000 0.00000 0.00000 0.00159 0.00165 0.00166 D33 0.00000 0.00000 0.00000 -0.00002 -0.00013 -0.00013 D34 3.14159 0.00000 0.00000 0.00015 0.00017 -3.14143 D35 3.14159 0.00000 0.00000 -0.00017 -0.00025 3.14134 D36 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 D37 0.00012 0.00000 0.00000 0.04412 0.04360 0.04372 D38 -1.89352 -0.00151 0.00000 0.04994 0.04977 -1.84375 D39 1.89374 0.00151 0.00000 0.02082 0.02093 1.91467 D40 -2.11787 0.00000 0.00000 0.03939 0.03996 -2.07792 D41 2.27167 -0.00151 0.00000 0.04521 0.04613 2.31780 D42 -0.22426 0.00151 0.00000 0.01609 0.01728 -0.20697 D43 2.11811 0.00000 0.00000 0.04720 0.04566 2.16377 D44 0.22447 -0.00151 0.00000 0.05303 0.05183 0.27630 D45 -2.27146 0.00151 0.00000 0.02391 0.02299 -2.24847 D46 -0.00012 0.00000 0.00000 -0.04410 -0.04347 -0.04359 D47 1.89305 0.00151 0.00000 -0.05535 -0.05518 1.83786 D48 -1.89329 -0.00151 0.00000 -0.01564 -0.01564 -1.90893 D49 2.11745 0.00000 0.00000 -0.04256 -0.04293 2.07452 D50 -2.27257 0.00152 0.00000 -0.05381 -0.05465 -2.32722 D51 0.22428 -0.00151 0.00000 -0.01410 -0.01510 0.20917 D52 -2.11770 -0.00001 0.00000 -0.04404 -0.04257 -2.16027 D53 -0.22453 0.00151 0.00000 -0.05529 -0.05429 -0.27882 D54 2.27232 -0.00152 0.00000 -0.01559 -0.01474 2.25757 Item Value Threshold Converged? Maximum Force 0.066845 0.000450 NO RMS Force 0.009248 0.000300 NO Maximum Displacement 0.161146 0.001800 NO RMS Displacement 0.047042 0.001200 NO Predicted change in Energy= 1.869721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094703 1.391739 0.003929 2 6 0 0.844700 0.730188 -0.021069 3 6 0 0.826165 -0.686625 -0.020769 4 6 0 2.059836 -1.378190 0.004101 5 6 0 3.278244 -0.707955 0.022737 6 6 0 3.295984 0.691418 0.022732 7 1 0 2.110343 2.482081 0.005064 8 1 0 2.049969 -2.468612 0.005620 9 1 0 4.211808 -1.267543 0.037110 10 1 0 4.243333 1.227330 0.037064 11 6 0 -0.353938 -1.535204 -0.033863 12 1 0 -0.638193 -2.005637 -0.961388 13 6 0 -0.314919 1.598556 -0.035457 14 1 0 -0.627661 2.044262 -0.961923 15 1 0 -0.585713 2.118529 0.865678 16 1 0 -0.595553 -2.079450 0.865456 17 16 0 -2.226657 -0.040814 0.042507 18 8 0 -2.818957 -0.057664 1.333864 19 8 0 -2.894137 -0.056790 -1.212083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414490 0.000000 3 C 2.435035 1.416934 0.000000 4 C 2.770148 2.433608 1.414505 0.000000 5 C 2.410360 2.827067 2.452557 1.390712 0.000000 6 C 1.390639 2.451982 2.828586 2.410744 1.399486 7 H 1.090455 2.161403 3.419133 3.860601 3.397151 8 H 3.860610 3.418436 2.161913 1.090468 2.146827 9 H 3.399266 3.915575 3.435606 2.155067 1.088525 10 H 2.155165 3.435293 3.917091 3.399630 2.162622 11 C 3.816316 2.562986 1.453582 2.419173 3.725626 12 H 4.465727 3.250832 2.183782 2.933465 4.241575 13 C 2.418802 1.448788 2.554279 3.808155 4.270152 14 H 2.961406 2.186285 3.233748 4.457468 4.878560 15 H 2.907829 2.181718 3.263139 4.468589 4.861041 16 H 4.475361 3.279378 2.178678 2.878331 4.194935 17 S 4.552785 3.167289 3.121025 4.490442 5.545214 18 O 5.292783 3.984838 3.939231 5.226345 6.270390 19 O 5.335303 4.002094 3.956839 5.269446 6.328277 6 7 8 9 10 6 C 0.000000 7 H 2.147680 0.000000 8 H 3.396857 4.951061 0.000000 9 H 2.162515 4.298472 2.473278 0.000000 10 H 1.088521 2.474888 4.297886 2.495073 0.000000 11 C 4.275860 4.713042 2.579065 4.574135 5.363910 12 H 4.870354 5.350522 2.894074 5.006424 5.939552 13 C 3.723560 2.581502 4.704916 5.358269 4.573919 14 H 4.265527 2.936565 5.335904 5.948662 5.039042 15 H 4.220755 2.853339 5.359886 5.930279 4.980013 16 H 4.850975 5.373054 2.808835 4.945308 5.919109 17 S 5.571006 5.017565 4.917834 6.554290 6.593102 18 O 6.298626 5.702105 5.593151 7.251002 7.294439 19 O 6.356271 5.742136 5.634171 7.315795 7.358860 11 12 13 14 15 11 C 0.000000 12 H 1.078151 0.000000 13 C 3.134003 3.735246 0.000000 14 H 3.707937 4.049913 1.074616 0.000000 15 H 3.769968 4.511061 1.075056 1.829590 0.000000 16 H 1.078590 1.828831 3.797121 4.510581 4.197990 17 S 2.397105 2.718741 2.519594 2.813042 2.834267 18 O 3.182786 3.717326 3.299744 3.806640 3.153156 19 O 3.166469 2.991679 3.282832 3.100631 3.791824 16 17 18 19 16 H 0.000000 17 S 2.737477 0.000000 18 O 3.041471 1.420812 0.000000 19 O 3.700110 1.421191 2.547057 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 2.122770 1.372650 0.002749 2 6 0 0.863869 0.728508 -0.029400 3 6 0 0.825728 -0.687911 -0.031320 4 6 0 2.049571 -1.396527 -0.001413 5 6 0 3.277031 -0.743255 0.024232 6 6 0 3.314135 0.655738 0.026417 7 1 0 2.153491 2.462669 0.005600 8 1 0 2.024607 -2.486709 -0.001580 9 1 0 4.202678 -1.315736 0.042363 10 1 0 4.268728 1.178460 0.046221 11 6 0 -0.365927 -1.520049 -0.051503 12 1 0 -0.652074 -1.985170 -0.981122 13 6 0 -0.283536 1.612869 -0.048195 14 1 0 -0.585493 2.064191 -0.975520 15 1 0 -0.551562 2.135249 0.852375 16 1 0 -0.619497 -2.062187 0.845796 17 16 0 -2.218140 0.000017 0.017887 18 8 0 -2.816997 -0.010482 1.306284 19 8 0 -2.879564 -0.004915 -1.239999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3309682 0.5597050 0.5008772 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 328.5238679433 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000770 -0.001415 0.004079 Ang= -0.50 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) = 0.579000751198E-01 A.U. after 20 cycles NFock= 19 Conv=0.20D-08 -V/T= 1.0017 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 0.000189670 -0.000070225 0.000641736 2 6 0.001472870 0.001187187 -0.000312081 3 6 0.000924582 -0.001753499 -0.000341704 4 6 0.000184999 0.000070379 0.000617993 5 6 -0.000119926 0.000127685 0.000013376 6 6 -0.000110870 -0.000117456 0.000005721 7 1 0.000022268 -0.000004868 -0.000014900 8 1 0.000008639 0.000001288 -0.000024530 9 1 -0.000027146 -0.000009195 -0.000051104 10 1 -0.000032367 0.000007894 -0.000048350 11 6 -0.051702979 0.040307638 0.002007205 12 1 0.001122588 -0.000757961 -0.000238169 13 6 -0.048900769 -0.040652572 0.001880861 14 1 0.000584687 0.000628386 -0.000564390 15 1 0.001242316 0.001705995 0.000108955 16 1 0.001563289 -0.001667297 -0.000270066 17 16 0.095021551 0.001393848 -0.003586428 18 8 -0.000630991 -0.000210988 -0.000153553 19 8 -0.000812410 -0.000186238 0.000329428 ------------------------------------------------------------------- Cartesian Forces: Max 0.095021551 RMS 0.017479777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058169834 RMS 0.007953398 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03926 -0.00362 -0.00332 0.00421 0.00959 Eigenvalues --- 0.01095 0.01149 0.01244 0.01755 0.02213 Eigenvalues --- 0.02238 0.02646 0.02726 0.02817 0.02950 Eigenvalues --- 0.03384 0.03429 0.03641 0.04343 0.04535 Eigenvalues --- 0.05114 0.05161 0.05252 0.06240 0.08720 Eigenvalues --- 0.10906 0.11019 0.11280 0.11285 0.13217 Eigenvalues --- 0.15050 0.15325 0.16508 0.23061 0.25704 Eigenvalues --- 0.25772 0.26213 0.26507 0.27088 0.27175 Eigenvalues --- 0.27775 0.28124 0.39365 0.40158 0.47337 Eigenvalues --- 0.49976 0.51311 0.52537 0.53372 0.54380 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D13 A29 1 -0.67487 -0.61461 0.17917 -0.10551 0.10516 D16 A23 A24 A30 D26 1 -0.10329 0.10141 0.09513 0.09346 0.09094 RFO step: Lambda0=6.185873735D-02 Lambda=-1.39721895D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03420440 RMS(Int)= 0.00617726 Iteration 2 RMS(Cart)= 0.00880367 RMS(Int)= 0.00068385 Iteration 3 RMS(Cart)= 0.00002694 RMS(Int)= 0.00068364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67300 -0.00029 0.00000 0.00192 0.00190 2.67490 R2 2.62793 0.00019 0.00000 -0.00126 -0.00127 2.62665 R3 2.06066 0.00000 0.00000 0.00029 0.00029 2.06095 R4 2.67762 -0.00376 0.00000 0.00267 0.00272 2.68034 R5 2.73781 -0.00135 0.00000 -0.01622 -0.01641 2.72140 R6 2.67303 -0.00030 0.00000 0.00230 0.00231 2.67534 R7 2.74687 -0.00193 0.00000 -0.00499 -0.00473 2.74215 R8 2.62806 0.00021 0.00000 -0.00109 -0.00107 2.62700 R9 2.06069 0.00000 0.00000 0.00038 0.00038 2.06106 R10 2.64465 0.00055 0.00000 0.00036 0.00037 2.64501 R11 2.05701 -0.00002 0.00000 0.00005 0.00005 2.05706 R12 2.05701 -0.00002 0.00000 -0.00001 -0.00001 2.05699 R13 2.03741 0.00024 0.00000 0.00085 0.00085 2.03826 R14 2.03824 0.00027 0.00000 0.00169 0.00169 2.03993 R15 4.52987 -0.05817 0.00000 -0.04880 -0.04860 4.48128 R16 2.03073 0.00058 0.00000 -0.00683 -0.00683 2.02391 R17 2.03156 0.00060 0.00000 -0.00601 -0.00601 2.02555 R18 4.76134 -0.05685 0.00000 0.26565 0.26539 5.02673 R19 2.68495 0.00013 0.00000 -0.00165 -0.00165 2.68329 R20 2.68566 0.00009 0.00000 -0.00124 -0.00124 2.68442 A1 2.12715 -0.00111 0.00000 0.00168 0.00163 2.12878 A2 2.07184 0.00058 0.00000 -0.00203 -0.00201 2.06983 A3 2.08420 0.00053 0.00000 0.00034 0.00036 2.08456 A4 2.07055 0.00110 0.00000 0.00012 0.00022 2.07077 A5 2.01217 0.00461 0.00000 0.00015 0.00033 2.01250 A6 2.20044 -0.00571 0.00000 -0.00030 -0.00061 2.19983 A7 2.06856 0.00102 0.00000 -0.00364 -0.00374 2.06482 A8 2.20726 -0.00550 0.00000 0.01040 0.01059 2.21784 A9 2.00734 0.00448 0.00000 -0.00681 -0.00691 2.00043 A10 2.12788 -0.00108 0.00000 0.00302 0.00305 2.13093 A11 2.07262 0.00055 0.00000 -0.00135 -0.00136 2.07125 A12 2.08269 0.00053 0.00000 -0.00168 -0.00169 2.08099 A13 2.08633 0.00005 0.00000 -0.00022 -0.00019 2.08614 A14 2.09880 -0.00005 0.00000 0.00010 0.00009 2.09889 A15 2.09806 0.00000 0.00000 0.00011 0.00010 2.09816 A16 2.08588 0.00003 0.00000 -0.00100 -0.00101 2.08487 A17 2.09907 -0.00004 0.00000 0.00055 0.00055 2.09963 A18 2.09824 0.00001 0.00000 0.00045 0.00046 2.09869 A19 2.06749 -0.00031 0.00000 0.00562 0.00614 2.07363 A20 2.05887 -0.00067 0.00000 -0.00275 -0.00248 2.05639 A21 1.84422 -0.00019 0.00000 0.05026 0.05074 1.89496 A22 2.02425 -0.00014 0.00000 0.00728 0.00630 2.03055 A23 1.66438 0.00093 0.00000 -0.04288 -0.04289 1.62149 A24 1.68404 0.00140 0.00000 -0.02836 -0.02887 1.65517 A25 2.08300 -0.00006 0.00000 0.02569 0.02205 2.10505 A26 2.07509 -0.00048 0.00000 0.01789 0.01525 2.09034 A27 1.78955 -0.00057 0.00000 -0.02445 -0.02465 1.76491 A28 2.03616 -0.00011 0.00000 0.01835 0.01376 2.04992 A29 1.64659 0.00071 0.00000 -0.06981 -0.06917 1.57742 A30 1.66859 0.00137 0.00000 -0.04594 -0.04515 1.62344 A31 1.38154 0.01195 0.00000 -0.03717 -0.03755 1.34400 A32 1.92543 -0.00230 0.00000 0.00097 0.00102 1.92644 A33 1.90899 -0.00251 0.00000 -0.01158 -0.01152 1.89748 A34 1.93066 -0.00207 0.00000 0.01201 0.01186 1.94251 A35 1.91384 -0.00234 0.00000 -0.00312 -0.00353 1.91031 A36 2.22234 0.00138 0.00000 0.01621 0.01608 2.23842 D1 0.00496 0.00008 0.00000 0.00433 0.00440 0.00936 D2 3.13929 -0.00007 0.00000 -0.00154 -0.00133 3.13796 D3 -3.14019 0.00003 0.00000 0.00118 0.00118 -3.13901 D4 -0.00586 -0.00012 0.00000 -0.00470 -0.00455 -0.01041 D5 -0.00475 -0.00008 0.00000 -0.00390 -0.00387 -0.00863 D6 3.13654 -0.00007 0.00000 -0.00436 -0.00438 3.13216 D7 3.14042 -0.00003 0.00000 -0.00072 -0.00062 3.13980 D8 -0.00147 -0.00002 0.00000 -0.00118 -0.00113 -0.00260 D9 -0.00036 0.00000 0.00000 -0.00070 -0.00084 -0.00120 D10 3.13270 -0.00011 0.00000 -0.00752 -0.00774 3.12496 D11 -3.13383 0.00012 0.00000 0.00586 0.00556 -3.12826 D12 -0.00077 0.00001 0.00000 -0.00095 -0.00133 -0.00211 D13 1.40391 -0.00036 0.00000 0.11006 0.11076 1.51467 D14 -1.28281 0.00123 0.00000 -0.04372 -0.04453 -1.32733 D15 -3.09282 0.00012 0.00000 0.02006 0.01958 -3.07325 D16 -1.74557 -0.00049 0.00000 0.10369 0.10454 -1.64103 D17 1.85090 0.00110 0.00000 -0.05010 -0.05074 1.80016 D18 0.04089 -0.00001 0.00000 0.01368 0.01336 0.05425 D19 -0.00448 -0.00008 0.00000 -0.00335 -0.00324 -0.00772 D20 3.14034 -0.00003 0.00000 -0.00068 -0.00064 3.13970 D21 -3.13849 0.00006 0.00000 0.00261 0.00273 -3.13576 D22 0.00632 0.00012 0.00000 0.00529 0.00534 0.01166 D23 1.79376 0.00084 0.00000 -0.03477 -0.03468 1.75908 D24 -1.89898 -0.00133 0.00000 -0.01322 -0.01344 -1.91242 D25 -0.04255 -0.00004 0.00000 -0.01703 -0.01752 -0.06007 D26 -1.35611 0.00072 0.00000 -0.04136 -0.04135 -1.39746 D27 1.23434 -0.00145 0.00000 -0.01982 -0.02011 1.21423 D28 3.09077 -0.00016 0.00000 -0.02363 -0.02420 3.06657 D29 0.00477 0.00008 0.00000 0.00386 0.00385 0.00862 D30 -3.13670 0.00007 0.00000 0.00413 0.00409 -3.13261 D31 -3.14006 0.00002 0.00000 0.00117 0.00123 -3.13883 D32 0.00166 0.00002 0.00000 0.00144 0.00147 0.00313 D33 -0.00013 0.00000 0.00000 -0.00021 -0.00026 -0.00039 D34 -3.14143 -0.00001 0.00000 0.00025 0.00025 -3.14118 D35 3.14134 0.00001 0.00000 -0.00048 -0.00051 3.14083 D36 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00005 D37 0.04372 0.00041 0.00000 0.01548 0.01539 0.05911 D38 -1.84375 -0.00147 0.00000 0.01487 0.01484 -1.82891 D39 1.91467 0.00184 0.00000 0.00173 0.00182 1.91649 D40 -2.07792 0.00044 0.00000 0.01181 0.01223 -2.06569 D41 2.31780 -0.00144 0.00000 0.01120 0.01169 2.32948 D42 -0.20697 0.00187 0.00000 -0.00193 -0.00134 -0.20831 D43 2.16377 0.00019 0.00000 0.01653 0.01597 2.17974 D44 0.27630 -0.00169 0.00000 0.01592 0.01542 0.29172 D45 -2.24847 0.00162 0.00000 0.00279 0.00240 -2.24607 D46 -0.04359 -0.00040 0.00000 -0.01509 -0.01488 -0.05847 D47 1.83786 0.00128 0.00000 -0.02741 -0.02757 1.81030 D48 -1.90893 -0.00170 0.00000 0.00868 0.00859 -1.90034 D49 2.07452 -0.00037 0.00000 -0.01504 -0.01504 2.05948 D50 -2.32722 0.00131 0.00000 -0.02737 -0.02773 -2.35494 D51 0.20917 -0.00167 0.00000 0.00872 0.00843 0.21761 D52 -2.16027 -0.00019 0.00000 -0.01315 -0.01240 -2.17267 D53 -0.27882 0.00149 0.00000 -0.02548 -0.02508 -0.30390 D54 2.25757 -0.00149 0.00000 0.01061 0.01108 2.26865 Item Value Threshold Converged? Maximum Force 0.058170 0.000450 NO RMS Force 0.007953 0.000300 NO Maximum Displacement 0.168964 0.001800 NO RMS Displacement 0.040500 0.001200 NO Predicted change in Energy= 1.255296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129490 1.402406 0.004851 2 6 0 0.867901 0.761593 -0.032343 3 6 0 0.825052 -0.656132 -0.030948 4 6 0 2.050119 -1.364730 0.006211 5 6 0 3.278753 -0.714875 0.031843 6 6 0 3.319240 0.684219 0.031404 7 1 0 2.161335 2.492550 0.006216 8 1 0 2.024125 -2.455083 0.009298 9 1 0 4.202965 -1.289662 0.051767 10 1 0 4.274833 1.205106 0.050936 11 6 0 -0.358507 -1.495534 -0.046122 12 1 0 -0.667329 -1.941814 -0.978242 13 6 0 -0.270282 1.643671 -0.051759 14 1 0 -0.647048 2.027485 -0.977926 15 1 0 -0.575749 2.138171 0.848840 16 1 0 -0.596880 -2.046613 0.850969 17 16 0 -2.274261 -0.101970 0.060422 18 8 0 -2.846862 -0.147076 1.359004 19 8 0 -2.937540 -0.142093 -1.195112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415497 0.000000 3 C 2.437297 1.418373 0.000000 4 C 2.768274 2.433182 1.415727 0.000000 5 C 2.409235 2.827771 2.455208 1.390148 0.000000 6 C 1.389964 2.453388 2.832208 2.410289 1.399680 7 H 1.090610 2.161173 3.420706 3.858883 3.396595 8 H 3.858930 3.418420 2.162319 1.090667 2.145443 9 H 3.398342 3.916296 3.437804 2.154636 1.088551 10 H 2.154889 3.436688 3.920702 3.399325 2.163069 11 C 3.819788 2.568830 1.451081 2.412742 3.720909 12 H 4.469058 3.249626 2.185760 2.947320 4.254082 13 C 2.412534 1.440103 2.547406 3.799749 4.262086 14 H 3.010936 2.188990 3.204004 4.444137 4.894087 15 H 2.927796 2.180728 3.247214 4.458197 4.864622 16 H 4.477135 3.288137 2.175570 2.860976 4.179118 17 S 4.653951 3.259989 3.149791 4.505304 5.586809 18 O 5.385045 4.069519 3.959047 5.224285 6.293402 19 O 5.431407 4.080448 3.971978 5.273970 6.362059 6 7 8 9 10 6 C 0.000000 7 H 2.147426 0.000000 8 H 3.396031 4.949536 0.000000 9 H 2.162774 4.298309 2.471306 0.000000 10 H 1.088514 2.475154 4.297023 2.495803 0.000000 11 C 4.275880 4.717749 2.569190 4.567164 5.363834 12 H 4.879361 5.351082 2.912491 5.020556 5.948720 13 C 3.716468 2.576183 4.697639 5.350243 4.567380 14 H 4.307499 3.011948 5.310668 5.965430 5.095073 15 H 4.237112 2.885693 5.344358 5.934768 5.003539 16 H 4.844081 5.378230 2.782971 4.924450 5.911626 17 S 5.648556 5.138967 4.900599 6.585221 6.678261 18 O 6.361948 5.820627 5.556538 7.260470 7.366001 19 O 6.429185 5.863706 5.605233 7.338830 7.442170 11 12 13 14 15 11 C 0.000000 12 H 1.078603 0.000000 13 C 3.140449 3.724476 0.000000 14 H 3.655568 3.969351 1.071005 0.000000 15 H 3.748596 4.471342 1.071876 1.831504 0.000000 16 H 1.079483 1.833565 3.813106 4.466055 4.184838 17 S 2.371389 2.654445 2.660033 2.874121 2.919723 18 O 3.159847 3.665266 3.440318 3.876744 3.261990 19 O 3.131037 2.905148 3.407414 3.162371 3.867221 16 17 18 19 16 H 0.000000 17 S 2.687044 0.000000 18 O 2.988102 1.419937 0.000000 19 O 3.645865 1.420533 2.555730 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 2.194048 1.352744 0.009294 2 6 0 0.911309 0.756286 -0.040221 3 6 0 0.819353 -0.659087 -0.046993 4 6 0 2.018835 -1.409941 -0.005257 5 6 0 3.269035 -0.803242 0.032517 6 6 0 3.357978 0.593588 0.040126 7 1 0 2.263636 2.441105 0.016931 8 1 0 1.955055 -2.498738 -0.008403 9 1 0 4.172609 -1.409840 0.055672 10 1 0 4.330882 1.080903 0.069188 11 6 0 -0.392441 -1.456837 -0.075049 12 1 0 -0.709882 -1.887183 -1.011755 13 6 0 -0.195459 1.677404 -0.062648 14 1 0 -0.552080 2.078966 -0.989266 15 1 0 -0.490027 2.177417 0.838537 16 1 0 -0.656162 -2.004068 0.817292 17 16 0 -2.259470 0.001757 0.025916 18 8 0 -2.842542 -0.030349 1.320218 19 8 0 -2.914764 -0.008670 -1.234400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3264358 0.5486524 0.4922773 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 327.6562402389 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002305 -0.000205 0.006084 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) = 0.701899765749E-01 A.U. after 20 cycles NFock= 19 Conv=0.30D-08 -V/T= 1.0021 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 0.000523459 -0.000107613 0.001350870 2 6 0.002619468 0.001424729 -0.000689047 3 6 0.000841077 -0.003128053 -0.000906013 4 6 0.000496858 0.000110959 0.001264722 5 6 -0.000283569 -0.000054615 0.000038252 6 6 -0.000229436 0.000097994 0.000015454 7 1 0.000024940 -0.000023231 -0.000031309 8 1 -0.000019245 0.000011780 -0.000054163 9 1 -0.000003910 -0.000010174 -0.000107731 10 1 -0.000020749 0.000000988 -0.000099366 11 6 -0.048831725 0.035194067 0.002627822 12 1 0.001887349 -0.001027493 -0.000444614 13 6 -0.042693730 -0.035559559 0.002242920 14 1 0.000320300 0.000694753 -0.001404600 15 1 0.001911375 0.003151985 0.000567534 16 1 0.002648125 -0.002774782 -0.000599767 17 16 0.082791073 0.003174273 -0.004043926 18 8 -0.000823039 -0.000635741 -0.000055245 19 8 -0.001158620 -0.000540268 0.000328209 ------------------------------------------------------------------- Cartesian Forces: Max 0.082791073 RMS 0.015484644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050517405 RMS 0.006789783 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.04692 -0.00400 -0.00230 0.00421 0.00946 Eigenvalues --- 0.01095 0.01148 0.01244 0.01754 0.02212 Eigenvalues --- 0.02235 0.02646 0.02724 0.02813 0.02950 Eigenvalues --- 0.03418 0.03426 0.03632 0.04320 0.04523 Eigenvalues --- 0.05092 0.05114 0.05269 0.06250 0.08712 Eigenvalues --- 0.10906 0.10940 0.11275 0.11282 0.13189 Eigenvalues --- 0.15050 0.15323 0.16505 0.23041 0.25703 Eigenvalues --- 0.25772 0.26212 0.26505 0.27069 0.27163 Eigenvalues --- 0.27773 0.28124 0.39360 0.40082 0.47308 Eigenvalues --- 0.49976 0.51309 0.52516 0.53370 0.54378 Eigenvalues --- 0.68222 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D13 D16 1 0.70816 0.57600 -0.17739 0.13046 0.12488 A29 A23 D26 A24 D23 1 -0.11552 -0.10062 -0.09169 -0.08806 -0.08683 RFO step: Lambda0=4.768555394D-02 Lambda=-1.76057260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04457079 RMS(Int)= 0.00609763 Iteration 2 RMS(Cart)= 0.00864574 RMS(Int)= 0.00059560 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00059536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67490 -0.00003 0.00000 0.00187 0.00184 2.67674 R2 2.62665 0.00000 0.00000 -0.00198 -0.00198 2.62467 R3 2.06095 -0.00002 0.00000 0.00015 0.00015 2.06111 R4 2.68034 -0.00221 0.00000 0.00443 0.00450 2.68484 R5 2.72140 0.00026 0.00000 -0.01331 -0.01352 2.70788 R6 2.67534 -0.00009 0.00000 0.00316 0.00316 2.67850 R7 2.74215 -0.00165 0.00000 -0.00646 -0.00614 2.73601 R8 2.62700 0.00004 0.00000 -0.00188 -0.00185 2.62515 R9 2.06106 -0.00001 0.00000 0.00042 0.00042 2.06148 R10 2.64501 0.00060 0.00000 0.00118 0.00120 2.64621 R11 2.05706 0.00000 0.00000 0.00020 0.00020 2.05726 R12 2.05699 -0.00002 0.00000 -0.00006 -0.00006 2.05693 R13 2.03826 0.00027 0.00000 0.00076 0.00076 2.03902 R14 2.03993 0.00033 0.00000 0.00255 0.00255 2.04248 R15 4.48128 -0.05052 0.00000 -0.04998 -0.04972 4.43156 R16 2.02391 0.00135 0.00000 -0.00211 -0.00211 2.02179 R17 2.02555 0.00139 0.00000 -0.00057 -0.00057 2.02498 R18 5.02673 -0.04740 0.00000 0.26485 0.26452 5.29126 R19 2.68329 0.00030 0.00000 -0.00169 -0.00169 2.68161 R20 2.68442 0.00027 0.00000 -0.00072 -0.00072 2.68370 A1 2.12878 -0.00092 0.00000 0.00105 0.00097 2.12975 A2 2.06983 0.00048 0.00000 -0.00170 -0.00167 2.06816 A3 2.08456 0.00043 0.00000 0.00061 0.00063 2.08519 A4 2.07077 0.00085 0.00000 0.00152 0.00163 2.07240 A5 2.01250 0.00407 0.00000 0.00390 0.00420 2.01669 A6 2.19983 -0.00492 0.00000 -0.00559 -0.00607 2.19376 A7 2.06482 0.00064 0.00000 -0.00544 -0.00554 2.05928 A8 2.21784 -0.00435 0.00000 0.00908 0.00918 2.22703 A9 2.00043 0.00371 0.00000 -0.00382 -0.00391 1.99652 A10 2.13093 -0.00084 0.00000 0.00347 0.00348 2.13440 A11 2.07125 0.00040 0.00000 -0.00229 -0.00230 2.06895 A12 2.08099 0.00044 0.00000 -0.00122 -0.00123 2.07977 A13 2.08614 0.00016 0.00000 0.00031 0.00033 2.08647 A14 2.09889 -0.00009 0.00000 0.00018 0.00017 2.09905 A15 2.09816 -0.00007 0.00000 -0.00049 -0.00050 2.09766 A16 2.08487 0.00011 0.00000 -0.00104 -0.00105 2.08381 A17 2.09963 -0.00007 0.00000 0.00091 0.00092 2.10054 A18 2.09869 -0.00004 0.00000 0.00013 0.00014 2.09883 A19 2.07363 -0.00067 0.00000 0.00603 0.00664 2.08027 A20 2.05639 -0.00113 0.00000 -0.01113 -0.01120 2.04519 A21 1.89496 0.00008 0.00000 0.05517 0.05546 1.95042 A22 2.03055 -0.00005 0.00000 0.00462 0.00407 2.03462 A23 1.62149 0.00150 0.00000 -0.04257 -0.04220 1.57929 A24 1.65517 0.00213 0.00000 -0.01341 -0.01402 1.64115 A25 2.10505 0.00000 0.00000 0.02289 0.01923 2.12428 A26 2.09034 -0.00062 0.00000 0.00700 0.00569 2.09603 A27 1.76491 -0.00092 0.00000 -0.02159 -0.02203 1.74288 A28 2.04992 0.00001 0.00000 0.00467 0.00169 2.05161 A29 1.57742 0.00088 0.00000 -0.07999 -0.07954 1.49788 A30 1.62344 0.00220 0.00000 -0.01695 -0.01600 1.60744 A31 1.34400 0.01007 0.00000 -0.04078 -0.04127 1.30272 A32 1.92644 -0.00191 0.00000 0.00457 0.00478 1.93122 A33 1.89748 -0.00217 0.00000 -0.02179 -0.02166 1.87581 A34 1.94251 -0.00125 0.00000 0.02741 0.02723 1.96975 A35 1.91031 -0.00174 0.00000 -0.00867 -0.00950 1.90080 A36 2.23842 0.00082 0.00000 0.01383 0.01348 2.25190 D1 0.00936 0.00013 0.00000 0.00920 0.00939 0.01875 D2 3.13796 -0.00012 0.00000 -0.00394 -0.00353 3.13444 D3 -3.13901 0.00004 0.00000 0.00223 0.00227 -3.13675 D4 -0.01041 -0.00020 0.00000 -0.01092 -0.01065 -0.02106 D5 -0.00863 -0.00014 0.00000 -0.00871 -0.00867 -0.01730 D6 3.13216 -0.00014 0.00000 -0.00971 -0.00977 3.12238 D7 3.13980 -0.00005 0.00000 -0.00167 -0.00148 3.13833 D8 -0.00260 -0.00005 0.00000 -0.00268 -0.00258 -0.00517 D9 -0.00120 0.00001 0.00000 -0.00090 -0.00122 -0.00241 D10 3.12496 -0.00017 0.00000 -0.01574 -0.01627 3.10869 D11 -3.12826 0.00021 0.00000 0.01371 0.01304 -3.11523 D12 -0.00211 0.00003 0.00000 -0.00113 -0.00202 -0.00412 D13 1.51467 -0.00018 0.00000 0.14596 0.14624 1.66091 D14 -1.32733 0.00216 0.00000 0.01196 0.01133 -1.31601 D15 -3.07325 0.00030 0.00000 0.04333 0.04224 -3.03101 D16 -1.64103 -0.00039 0.00000 0.13176 0.13237 -1.50865 D17 1.80016 0.00194 0.00000 -0.00224 -0.00254 1.79762 D18 0.05425 0.00008 0.00000 0.02913 0.02837 0.08262 D19 -0.00772 -0.00015 0.00000 -0.00792 -0.00768 -0.01540 D20 3.13970 -0.00004 0.00000 -0.00155 -0.00147 3.13823 D21 -3.13576 0.00008 0.00000 0.00498 0.00529 -3.13047 D22 0.01166 0.00019 0.00000 0.01135 0.01151 0.02316 D23 1.75908 0.00133 0.00000 -0.05148 -0.05144 1.70764 D24 -1.91242 -0.00238 0.00000 -0.05109 -0.05125 -1.96367 D25 -0.06007 -0.00026 0.00000 -0.03760 -0.03863 -0.09870 D26 -1.39746 0.00113 0.00000 -0.06586 -0.06605 -1.46351 D27 1.21423 -0.00258 0.00000 -0.06547 -0.06587 1.14836 D28 3.06657 -0.00045 0.00000 -0.05199 -0.05324 3.01333 D29 0.00862 0.00014 0.00000 0.00859 0.00858 0.01720 D30 -3.13261 0.00015 0.00000 0.00948 0.00940 -3.12320 D31 -3.13883 0.00002 0.00000 0.00218 0.00233 -3.13651 D32 0.00313 0.00003 0.00000 0.00307 0.00315 0.00628 D33 -0.00039 0.00001 0.00000 -0.00020 -0.00031 -0.00071 D34 -3.14118 0.00000 0.00000 0.00080 0.00079 -3.14039 D35 3.14083 0.00000 0.00000 -0.00109 -0.00113 3.13970 D36 0.00005 -0.00001 0.00000 -0.00009 -0.00003 0.00001 D37 0.05911 0.00064 0.00000 0.03409 0.03396 0.09307 D38 -1.82891 -0.00143 0.00000 0.01806 0.01809 -1.81082 D39 1.91649 0.00196 0.00000 0.01629 0.01645 1.93294 D40 -2.06569 0.00071 0.00000 0.03092 0.03111 -2.03457 D41 2.32948 -0.00136 0.00000 0.01489 0.01524 2.34472 D42 -0.20831 0.00203 0.00000 0.01312 0.01360 -0.19471 D43 2.17974 0.00037 0.00000 0.03272 0.03232 2.21206 D44 0.29172 -0.00170 0.00000 0.01669 0.01644 0.30817 D45 -2.24607 0.00169 0.00000 0.01492 0.01481 -2.23126 D46 -0.05847 -0.00059 0.00000 -0.03274 -0.03228 -0.09075 D47 1.81030 0.00089 0.00000 -0.04488 -0.04531 1.76499 D48 -1.90034 -0.00155 0.00000 0.00168 0.00146 -1.89888 D49 2.05948 -0.00050 0.00000 -0.03072 -0.02993 2.02954 D50 -2.35494 0.00098 0.00000 -0.04286 -0.04296 -2.39790 D51 0.21761 -0.00146 0.00000 0.00370 0.00381 0.22142 D52 -2.17267 -0.00036 0.00000 -0.03165 -0.03065 -2.20331 D53 -0.30390 0.00112 0.00000 -0.04379 -0.04367 -0.34757 D54 2.26865 -0.00132 0.00000 0.00276 0.00310 2.27175 Item Value Threshold Converged? Maximum Force 0.050517 0.000450 NO RMS Force 0.006790 0.000300 NO Maximum Displacement 0.199782 0.001800 NO RMS Displacement 0.049969 0.001200 NO Predicted change in Energy= 9.145702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164919 1.413773 0.007711 2 6 0 0.892412 0.794859 -0.056059 3 6 0 0.821999 -0.624145 -0.053202 4 6 0 2.037563 -1.350326 0.010764 5 6 0 3.275980 -0.722282 0.051678 6 6 0 3.341223 0.676511 0.050594 7 1 0 2.214122 2.503351 0.009913 8 1 0 1.993868 -2.440321 0.016702 9 1 0 4.189961 -1.312890 0.083256 10 1 0 4.305468 1.180574 0.081287 11 6 0 -0.367271 -1.449635 -0.073873 12 1 0 -0.708149 -1.858028 -1.012631 13 6 0 -0.228169 1.687486 -0.085313 14 1 0 -0.681765 1.990709 -1.005620 15 1 0 -0.539778 2.188165 0.809389 16 1 0 -0.580274 -2.030891 0.812114 17 16 0 -2.320757 -0.163781 0.098977 18 8 0 -2.864414 -0.252796 1.406724 19 8 0 -2.987582 -0.230716 -1.153099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416472 0.000000 3 C 2.441363 1.420754 0.000000 4 C 2.767032 2.432623 1.417401 0.000000 5 C 2.408136 2.827494 2.458182 1.389169 0.000000 6 C 1.388915 2.453987 2.837071 2.410225 1.400314 7 H 1.090691 2.161068 3.423920 3.857719 3.396174 8 H 3.857898 3.418317 2.162558 1.090887 2.143990 9 H 3.397232 3.916100 3.440372 2.153944 1.088657 10 H 2.154471 3.437526 3.925514 3.399091 2.163696 11 C 3.823315 2.573883 1.447833 2.408370 3.717268 12 H 4.472169 3.242628 2.187310 2.973892 4.277378 13 C 2.410486 1.432948 2.539197 3.790919 4.254975 14 H 3.076248 2.193115 3.163205 4.426092 4.913446 15 H 2.925364 2.177491 3.241541 4.449876 4.858481 16 H 4.477594 3.302634 2.166581 2.821063 4.142634 17 S 4.755869 3.356707 3.179938 4.517811 5.624733 18 O 5.479861 4.165460 3.982326 5.213698 6.305633 19 O 5.531735 4.160488 3.984654 5.278275 6.397292 6 7 8 9 10 6 C 0.000000 7 H 2.146941 0.000000 8 H 3.395756 4.948581 0.000000 9 H 2.163131 4.298024 2.469485 0.000000 10 H 1.088481 2.475593 4.296341 2.496138 0.000000 11 C 4.276554 4.721939 2.562155 4.561989 5.364378 12 H 4.894052 5.348541 2.949490 5.048725 5.963733 13 C 3.712290 2.576721 4.688992 5.343270 4.564929 14 H 4.362010 3.111313 5.276190 5.986078 5.168189 15 H 4.233561 2.884869 5.335784 5.929172 5.002178 16 H 4.825771 5.386235 2.725164 4.878719 5.892205 17 S 5.724198 5.261811 4.879076 6.611364 6.761247 18 O 6.419706 5.944658 5.506390 7.255313 7.430918 19 O 6.505821 5.990446 5.573655 7.363205 7.530207 11 12 13 14 15 11 C 0.000000 12 H 1.079004 0.000000 13 C 3.140224 3.696075 0.000000 14 H 3.578132 3.848834 1.069887 0.000000 15 H 3.747465 4.440696 1.071574 1.831230 0.000000 16 H 1.080834 1.837370 3.841312 4.414490 4.219250 17 S 2.345081 2.589719 2.800014 2.923740 3.034505 18 O 3.140114 3.616562 3.597312 3.951794 3.423307 19 O 3.084886 2.804227 3.526191 3.205195 3.961576 16 17 18 19 16 H 0.000000 17 S 2.650272 0.000000 18 O 2.955076 1.419045 0.000000 19 O 3.591354 1.420151 2.562879 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 2.267881 1.329736 0.024592 2 6 0 0.963285 0.784872 -0.062264 3 6 0 0.812799 -0.627763 -0.081182 4 6 0 1.984566 -1.422473 -0.014664 5 6 0 3.255915 -0.866239 0.049101 6 6 0 3.400075 0.526486 0.069437 7 1 0 2.378524 2.414637 0.043460 8 1 0 1.879303 -2.508218 -0.025340 9 1 0 4.134639 -1.508065 0.081941 10 1 0 4.390825 0.974628 0.118145 11 6 0 -0.420874 -1.384177 -0.127093 12 1 0 -0.773204 -1.759270 -1.075470 13 6 0 -0.104663 1.739872 -0.090572 14 1 0 -0.529542 2.081305 -1.011202 15 1 0 -0.398003 2.244682 0.807977 16 1 0 -0.676785 -1.964918 0.747808 17 16 0 -2.300507 0.007703 0.043368 18 8 0 -2.863680 -0.068877 1.343622 19 8 0 -2.955264 -0.003613 -1.216789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3199866 0.5378183 0.4839027 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 326.8184049826 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005205 -0.000493 0.006338 Ang= -0.94 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) = 0.791413437947E-01 A.U. after 20 cycles NFock= 19 Conv=0.99D-08 -V/T= 1.0023 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 0.002333509 -0.000132898 0.003188879 2 6 0.000489389 0.002401938 -0.001722183 3 6 -0.000699718 -0.004116339 -0.002403835 4 6 0.002066095 -0.000035083 0.002975283 5 6 -0.001142416 -0.001460167 0.000077016 6 6 -0.000995516 0.001644178 0.000022678 7 1 0.000002372 -0.000007887 -0.000085944 8 1 -0.000014542 -0.000000706 -0.000120926 9 1 0.000031163 -0.000016504 -0.000252085 10 1 0.000014505 -0.000002721 -0.000225699 11 6 -0.042009346 0.029345642 0.003718408 12 1 0.001692009 -0.000305766 -0.000805661 13 6 -0.034124417 -0.030142862 0.002932422 14 1 -0.000624173 -0.000823424 -0.001541713 15 1 0.003313021 0.005014407 0.000014609 16 1 0.003427169 -0.004175469 -0.001338075 17 16 0.068472994 0.004434795 -0.004864593 18 8 -0.000770676 -0.000958748 0.000310447 19 8 -0.001461423 -0.000662387 0.000120971 ------------------------------------------------------------------- Cartesian Forces: Max 0.068472994 RMS 0.012977636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041561159 RMS 0.005548010 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.05114 -0.00673 0.00068 0.00421 0.00919 Eigenvalues --- 0.01093 0.01147 0.01244 0.01753 0.02207 Eigenvalues --- 0.02228 0.02646 0.02719 0.02807 0.02949 Eigenvalues --- 0.03414 0.03447 0.03617 0.04299 0.04501 Eigenvalues --- 0.05017 0.05085 0.05270 0.06250 0.08703 Eigenvalues --- 0.10849 0.10906 0.11270 0.11279 0.13135 Eigenvalues --- 0.15049 0.15320 0.16496 0.22981 0.25703 Eigenvalues --- 0.25771 0.26211 0.26501 0.27059 0.27161 Eigenvalues --- 0.27772 0.28123 0.39293 0.40021 0.47268 Eigenvalues --- 0.49976 0.51305 0.52499 0.53365 0.54376 Eigenvalues --- 0.68211 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D13 D16 1 -0.69550 -0.57645 0.17273 -0.15976 -0.14953 A29 D26 A23 D23 A24 1 0.12868 0.11096 0.10500 0.10134 0.08082 RFO step: Lambda0=3.315624706D-02 Lambda=-2.29982001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05893263 RMS(Int)= 0.00472248 Iteration 2 RMS(Cart)= 0.00619521 RMS(Int)= 0.00067068 Iteration 3 RMS(Cart)= 0.00001768 RMS(Int)= 0.00067055 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67674 0.00121 0.00000 0.01134 0.01129 2.68803 R2 2.62467 -0.00095 0.00000 -0.01031 -0.01029 2.61438 R3 2.06111 -0.00001 0.00000 0.00023 0.00023 2.06133 R4 2.68484 -0.00066 0.00000 0.00297 0.00284 2.68768 R5 2.70788 -0.00058 0.00000 -0.01836 -0.01874 2.68914 R6 2.67850 0.00098 0.00000 0.01223 0.01221 2.69071 R7 2.73601 -0.00228 0.00000 -0.01607 -0.01577 2.72024 R8 2.62515 -0.00084 0.00000 -0.00992 -0.00987 2.61528 R9 2.06148 0.00000 0.00000 0.00055 0.00055 2.06203 R10 2.64621 0.00160 0.00000 0.00978 0.00985 2.65606 R11 2.05726 0.00003 0.00000 0.00045 0.00045 2.05771 R12 2.05693 0.00001 0.00000 0.00006 0.00006 2.05699 R13 2.03902 0.00028 0.00000 -0.00041 -0.00041 2.03861 R14 2.04248 0.00047 0.00000 0.00325 0.00325 2.04573 R15 4.43156 -0.04156 0.00000 -0.00239 -0.00196 4.42960 R16 2.02179 0.00136 0.00000 0.00202 0.00202 2.02381 R17 2.02498 0.00139 0.00000 0.00445 0.00445 2.02943 R18 5.29126 -0.03763 0.00000 0.24460 0.24433 5.53559 R19 2.68161 0.00064 0.00000 -0.00115 -0.00115 2.68046 R20 2.68370 0.00061 0.00000 0.00070 0.00070 2.68439 A1 2.12975 -0.00069 0.00000 0.00141 0.00121 2.13096 A2 2.06816 0.00034 0.00000 -0.00490 -0.00483 2.06333 A3 2.08519 0.00035 0.00000 0.00333 0.00339 2.08858 A4 2.07240 0.00041 0.00000 0.00063 0.00081 2.07321 A5 2.01669 0.00317 0.00000 0.00430 0.00499 2.02168 A6 2.19376 -0.00359 0.00000 -0.00554 -0.00667 2.18710 A7 2.05928 0.00031 0.00000 -0.00654 -0.00660 2.05268 A8 2.22703 -0.00322 0.00000 0.00749 0.00713 2.23416 A9 1.99652 0.00290 0.00000 -0.00160 -0.00147 1.99505 A10 2.13440 -0.00064 0.00000 0.00387 0.00376 2.13816 A11 2.06895 0.00030 0.00000 -0.00591 -0.00590 2.06305 A12 2.07977 0.00034 0.00000 0.00191 0.00193 2.08170 A13 2.08647 0.00034 0.00000 0.00088 0.00087 2.08734 A14 2.09905 -0.00017 0.00000 0.00293 0.00293 2.10198 A15 2.09766 -0.00017 0.00000 -0.00381 -0.00381 2.09386 A16 2.08381 0.00027 0.00000 -0.00072 -0.00074 2.08307 A17 2.10054 -0.00013 0.00000 0.00390 0.00391 2.10445 A18 2.09883 -0.00014 0.00000 -0.00319 -0.00317 2.09566 A19 2.08027 -0.00069 0.00000 0.01570 0.01655 2.09683 A20 2.04519 -0.00143 0.00000 -0.01590 -0.01626 2.02893 A21 1.95042 0.00000 0.00000 0.05019 0.05009 2.00051 A22 2.03462 -0.00004 0.00000 0.00293 0.00250 2.03713 A23 1.57929 0.00159 0.00000 -0.05631 -0.05565 1.52364 A24 1.64115 0.00277 0.00000 -0.00059 -0.00111 1.64003 A25 2.12428 0.00019 0.00000 0.02312 0.01882 2.14310 A26 2.09603 -0.00082 0.00000 -0.00403 -0.00426 2.09177 A27 1.74288 -0.00122 0.00000 -0.01345 -0.01390 1.72898 A28 2.05161 0.00025 0.00000 -0.00394 -0.00451 2.04709 A29 1.49788 0.00034 0.00000 -0.11118 -0.11067 1.38721 A30 1.60744 0.00338 0.00000 0.03049 0.03144 1.63889 A31 1.30272 0.00789 0.00000 -0.04773 -0.04812 1.25460 A32 1.93122 -0.00144 0.00000 0.01299 0.01338 1.94460 A33 1.87581 -0.00186 0.00000 -0.03456 -0.03480 1.84102 A34 1.96975 -0.00037 0.00000 0.04701 0.04676 2.01651 A35 1.90080 -0.00140 0.00000 -0.02392 -0.02546 1.87534 A36 2.25190 0.00039 0.00000 0.01361 0.01323 2.26513 D1 0.01875 0.00024 0.00000 0.01561 0.01584 0.03458 D2 3.13444 -0.00021 0.00000 -0.00851 -0.00804 3.12640 D3 -3.13675 0.00005 0.00000 0.00266 0.00273 -3.13401 D4 -0.02106 -0.00040 0.00000 -0.02146 -0.02114 -0.04220 D5 -0.01730 -0.00029 0.00000 -0.01640 -0.01637 -0.03367 D6 3.12238 -0.00029 0.00000 -0.01830 -0.01838 3.10400 D7 3.13833 -0.00009 0.00000 -0.00327 -0.00302 3.13531 D8 -0.00517 -0.00010 0.00000 -0.00517 -0.00503 -0.01021 D9 -0.00241 0.00006 0.00000 0.00086 0.00047 -0.00195 D10 3.10869 -0.00032 0.00000 -0.02668 -0.02737 3.08132 D11 -3.11523 0.00044 0.00000 0.02749 0.02660 -3.08863 D12 -0.00412 0.00006 0.00000 -0.00005 -0.00124 -0.00537 D13 1.66091 0.00104 0.00000 0.20555 0.20568 1.86659 D14 -1.31601 0.00377 0.00000 0.09604 0.09542 -1.22059 D15 -3.03101 0.00073 0.00000 0.06918 0.06780 -2.96321 D16 -1.50865 0.00064 0.00000 0.17963 0.18018 -1.32847 D17 1.79762 0.00337 0.00000 0.07011 0.06992 1.86754 D18 0.08262 0.00032 0.00000 0.04325 0.04230 0.12492 D19 -0.01540 -0.00033 0.00000 -0.01677 -0.01647 -0.03187 D20 3.13823 -0.00006 0.00000 -0.00334 -0.00326 3.13497 D21 -3.13047 0.00010 0.00000 0.00702 0.00743 -3.12304 D22 0.02316 0.00037 0.00000 0.02044 0.02063 0.04380 D23 1.70764 0.00090 0.00000 -0.09107 -0.09103 1.61661 D24 -1.96367 -0.00342 0.00000 -0.08499 -0.08499 -2.04866 D25 -0.09870 -0.00075 0.00000 -0.06183 -0.06309 -0.16179 D26 -1.46351 0.00049 0.00000 -0.11785 -0.11818 -1.58169 D27 1.14836 -0.00382 0.00000 -0.11177 -0.11214 1.03622 D28 3.01333 -0.00115 0.00000 -0.08862 -0.09024 2.92309 D29 0.01720 0.00029 0.00000 0.01637 0.01639 0.03359 D30 -3.12320 0.00034 0.00000 0.01893 0.01886 -3.10434 D31 -3.13651 0.00002 0.00000 0.00282 0.00299 -3.13351 D32 0.00628 0.00007 0.00000 0.00538 0.00547 0.01175 D33 -0.00071 0.00003 0.00000 0.00042 0.00029 -0.00042 D34 -3.14039 0.00003 0.00000 0.00231 0.00229 -3.13811 D35 3.13970 -0.00002 0.00000 -0.00213 -0.00217 3.13753 D36 0.00001 -0.00002 0.00000 -0.00024 -0.00017 -0.00016 D37 0.09307 0.00111 0.00000 0.05359 0.05337 0.14644 D38 -1.81082 -0.00112 0.00000 0.01938 0.01938 -1.79144 D39 1.93294 0.00196 0.00000 0.02295 0.02332 1.95626 D40 -2.03457 0.00112 0.00000 0.05000 0.05007 -1.98450 D41 2.34472 -0.00111 0.00000 0.01579 0.01608 2.36080 D42 -0.19471 0.00197 0.00000 0.01936 0.02003 -0.17468 D43 2.21206 0.00091 0.00000 0.05177 0.05139 2.26345 D44 0.30817 -0.00132 0.00000 0.01756 0.01740 0.32557 D45 -2.23126 0.00176 0.00000 0.02113 0.02135 -2.20992 D46 -0.09075 -0.00100 0.00000 -0.04982 -0.04902 -0.13977 D47 1.76499 0.00031 0.00000 -0.06034 -0.06110 1.70389 D48 -1.89888 -0.00154 0.00000 -0.00377 -0.00445 -1.90334 D49 2.02954 -0.00078 0.00000 -0.04432 -0.04207 1.98748 D50 -2.39790 0.00053 0.00000 -0.05484 -0.05415 -2.45204 D51 0.22142 -0.00132 0.00000 0.00173 0.00249 0.22391 D52 -2.20331 -0.00074 0.00000 -0.05057 -0.04951 -2.25282 D53 -0.34757 0.00057 0.00000 -0.06109 -0.06159 -0.40916 D54 2.27175 -0.00128 0.00000 -0.00452 -0.00495 2.26680 Item Value Threshold Converged? Maximum Force 0.041561 0.000450 NO RMS Force 0.005548 0.000300 NO Maximum Displacement 0.207602 0.001800 NO RMS Displacement 0.061857 0.001200 NO Predicted change in Energy= 4.609809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198124 1.423599 0.012570 2 6 0 0.913631 0.822154 -0.095564 3 6 0 0.819319 -0.596965 -0.091243 4 6 0 2.029810 -1.338419 0.019859 5 6 0 3.271270 -0.730218 0.084447 6 6 0 3.358013 0.672626 0.081070 7 1 0 2.259116 2.512700 0.015562 8 1 0 1.968173 -2.427801 0.030500 9 1 0 4.177968 -1.331141 0.134232 10 1 0 4.330629 1.159091 0.128324 11 6 0 -0.370729 -1.406316 -0.120586 12 1 0 -0.768444 -1.750770 -1.062368 13 6 0 -0.189848 1.719721 -0.137091 14 1 0 -0.746691 1.913318 -1.031177 15 1 0 -0.462295 2.272902 0.742164 16 1 0 -0.539771 -2.040529 0.740298 17 16 0 -2.369448 -0.214523 0.161020 18 8 0 -2.879941 -0.362655 1.476092 19 8 0 -3.039527 -0.297156 -1.088799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422446 0.000000 3 C 2.448380 1.422256 0.000000 4 C 2.767151 2.434595 1.423863 0.000000 5 C 2.407433 2.828555 2.461846 1.383944 0.000000 6 C 1.383472 2.455313 2.843681 2.410845 1.405528 7 H 1.090811 2.163475 3.428475 3.857941 3.397899 8 H 3.858301 3.419088 2.164866 1.091177 2.140738 9 H 3.394581 3.917319 3.445342 2.151213 1.088894 10 H 2.151962 3.440862 3.932079 3.397512 2.166484 11 C 3.824286 2.572214 1.439488 2.405603 3.709893 12 H 4.475784 3.222426 2.189827 3.028445 4.321574 13 C 2.410912 1.423031 2.527362 3.782028 4.246247 14 H 3.162463 2.196060 3.104414 4.403116 4.937297 15 H 2.886425 2.167863 3.251652 4.446791 4.836406 16 H 4.475024 3.317529 2.149991 2.759482 4.083024 17 S 4.854709 3.452411 3.221511 4.542746 5.664760 18 O 5.578471 4.273764 4.024421 5.213289 6.317370 19 O 5.622010 4.226916 3.996960 5.292591 6.433521 6 7 8 9 10 6 C 0.000000 7 H 2.144233 0.000000 8 H 3.398068 4.949083 0.000000 9 H 2.165696 4.297813 2.469133 0.000000 10 H 1.088514 2.477123 4.296110 2.494914 0.000000 11 C 4.273896 4.721579 2.556701 4.556450 5.361533 12 H 4.920158 5.339029 3.023542 5.106363 5.990458 13 C 3.705579 2.578670 4.678363 5.334716 4.562834 14 H 4.430012 3.238795 5.229049 6.011403 5.262364 15 H 4.194363 2.826929 5.339499 5.906839 4.958779 16 H 4.794634 5.393598 2.635067 4.809118 5.859426 17 S 5.796312 5.374245 4.871406 6.642004 6.839511 18 O 6.475335 6.067183 5.464318 7.249320 7.491629 19 O 6.575529 6.098402 5.556035 7.393048 7.610600 11 12 13 14 15 11 C 0.000000 12 H 1.078786 0.000000 13 C 3.131310 3.638025 0.000000 14 H 3.462730 3.664286 1.070955 0.000000 15 H 3.780129 4.420408 1.073930 1.831644 0.000000 16 H 1.082553 1.840070 3.877079 4.337493 4.314127 17 S 2.344046 2.533762 2.929305 2.929570 3.187828 18 O 3.151944 3.581768 3.765003 4.002150 3.651003 19 O 3.047975 2.696573 3.618593 3.185375 4.074279 16 17 18 19 16 H 0.000000 17 S 2.649071 0.000000 18 O 2.972045 1.418436 0.000000 19 O 3.554394 1.420521 2.570685 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 2.335814 1.307734 0.053582 2 6 0 1.012085 0.808843 -0.095424 3 6 0 0.811413 -0.598521 -0.138653 4 6 0 1.960467 -1.432524 -0.031420 5 6 0 3.242630 -0.922293 0.073568 6 6 0 3.434517 0.469394 0.117087 7 1 0 2.478346 2.388479 0.092872 8 1 0 1.817010 -2.513925 -0.057107 9 1 0 4.100529 -1.591349 0.119002 10 1 0 4.439835 0.879175 0.196319 11 6 0 -0.435271 -1.314213 -0.214078 12 1 0 -0.839666 -1.598187 -1.173037 13 6 0 -0.019884 1.788181 -0.126283 14 1 0 -0.543437 2.051014 -1.022807 15 1 0 -0.266770 2.332828 0.765755 16 1 0 -0.667873 -1.960235 0.622865 17 16 0 -2.343870 0.016068 0.072555 18 8 0 -2.889071 -0.133768 1.373426 19 8 0 -2.994264 0.023206 -1.190304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3075798 0.5267600 0.4755390 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 325.9477137409 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.009874 -0.000484 0.005369 Ang= -1.29 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) = 0.828499345936E-01 A.U. after 21 cycles NFock= 20 Conv=0.46D-08 -V/T= 1.0024 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 0.008910647 -0.000045135 0.007627080 2 6 -0.009033173 0.008533249 -0.004741740 3 6 -0.008177771 -0.008647539 -0.006212801 4 6 0.007930731 -0.000784774 0.007410533 5 6 -0.004216650 -0.006734342 0.000046734 6 6 -0.003565891 0.007468822 -0.000064235 7 1 -0.000068737 0.000068606 -0.000216480 8 1 -0.000034811 -0.000059113 -0.000242191 9 1 0.000148838 -0.000008933 -0.000557987 10 1 0.000123185 -0.000034379 -0.000475939 11 6 -0.023526355 0.021879195 0.004003230 12 1 -0.000839865 0.002934399 -0.000751169 13 6 -0.018728551 -0.025633516 0.003507345 14 1 -0.003252869 -0.004687007 0.000038475 15 1 0.005819322 0.008467724 -0.002550813 16 1 0.003874245 -0.006175643 -0.003051285 17 16 0.046232835 0.005131992 -0.004322244 18 8 -0.000176173 -0.001203475 0.000545659 19 8 -0.001418957 -0.000470130 0.000007826 ------------------------------------------------------------------- Cartesian Forces: Max 0.046232835 RMS 0.009567222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027404009 RMS 0.004232808 Search for a saddle point. Step number 5 out of a maximum of 114 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 --- -0.06098 -0.01083 0.00395 0.00457 0.00931 Eigenvalues --- 0.01092 0.01146 0.01244 0.01752 0.02200 Eigenvalues --- 0.02222 0.02645 0.02712 0.02800 0.02949 Eigenvalues --- 0.03400 0.03476 0.03603 0.04274 0.04468 Eigenvalues --- 0.04923 0.05055 0.05229 0.06235 0.08691 Eigenvalues --- 0.10707 0.10906 0.11262 0.11270 0.13013 Eigenvalues --- 0.15045 0.15315 0.16468 0.22863 0.25702 Eigenvalues --- 0.25769 0.26209 0.26493 0.27044 0.27157 Eigenvalues --- 0.27772 0.28123 0.38988 0.39894 0.47201 Eigenvalues --- 0.49976 0.51302 0.52464 0.53340 0.54368 Eigenvalues --- 0.68180 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 -0.64104 -0.57608 -0.20464 -0.18705 0.16296 D26 A29 D23 A23 D53 1 0.15364 0.15157 0.13516 0.12043 0.07401 RFO step: Lambda0=1.086566334D-02 Lambda=-3.44542573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.08413131 RMS(Int)= 0.01305299 Iteration 2 RMS(Cart)= 0.01388184 RMS(Int)= 0.00130900 Iteration 3 RMS(Cart)= 0.00028261 RMS(Int)= 0.00127929 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00127929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68803 0.00568 0.00000 0.04863 0.04856 2.73660 R2 2.61438 -0.00407 0.00000 -0.04169 -0.04162 2.57276 R3 2.06133 0.00006 0.00000 0.00032 0.00032 2.06166 R4 2.68768 0.00395 0.00000 0.00459 0.00430 2.69198 R5 2.68914 -0.00685 0.00000 -0.04577 -0.04605 2.64309 R6 2.69071 0.00498 0.00000 0.04488 0.04483 2.73554 R7 2.72024 -0.00689 0.00000 -0.04688 -0.04678 2.67345 R8 2.61528 -0.00366 0.00000 -0.03988 -0.03983 2.57545 R9 2.06203 0.00006 0.00000 0.00047 0.00047 2.06249 R10 2.65606 0.00594 0.00000 0.04444 0.04456 2.70063 R11 2.05771 0.00010 0.00000 0.00102 0.00102 2.05873 R12 2.05699 0.00007 0.00000 0.00070 0.00070 2.05769 R13 2.03861 0.00003 0.00000 -0.00010 -0.00010 2.03851 R14 2.04573 0.00059 0.00000 0.00788 0.00788 2.05361 R15 4.42960 -0.02740 0.00000 -0.03298 -0.03264 4.39696 R16 2.02381 0.00081 0.00000 0.00915 0.00915 2.03297 R17 2.02943 0.00080 0.00000 0.01191 0.01191 2.04134 R18 5.53559 -0.02556 0.00000 0.00306 0.00296 5.53854 R19 2.68046 0.00069 0.00000 0.00034 0.00034 2.68079 R20 2.68439 0.00069 0.00000 0.00394 0.00394 2.68833 A1 2.13096 -0.00051 0.00000 0.00126 0.00090 2.13186 A2 2.06333 0.00015 0.00000 -0.01658 -0.01649 2.04684 A3 2.08858 0.00035 0.00000 0.01483 0.01490 2.10347 A4 2.07321 -0.00058 0.00000 -0.00584 -0.00570 2.06750 A5 2.02168 0.00203 0.00000 0.00761 0.00864 2.03032 A6 2.18710 -0.00148 0.00000 -0.00385 -0.00591 2.18118 A7 2.05268 -0.00039 0.00000 -0.00578 -0.00579 2.04689 A8 2.23416 -0.00213 0.00000 -0.00998 -0.01161 2.22254 A9 1.99505 0.00248 0.00000 0.01339 0.01390 2.00895 A10 2.13816 -0.00055 0.00000 0.00128 0.00094 2.13910 A11 2.06305 0.00022 0.00000 -0.01630 -0.01627 2.04678 A12 2.08170 0.00033 0.00000 0.01445 0.01449 2.09618 A13 2.08734 0.00104 0.00000 0.00419 0.00408 2.09143 A14 2.10198 -0.00046 0.00000 0.01220 0.01225 2.11423 A15 2.09386 -0.00058 0.00000 -0.01641 -0.01636 2.07750 A16 2.08307 0.00096 0.00000 0.00324 0.00316 2.08622 A17 2.10445 -0.00041 0.00000 0.01316 0.01320 2.11765 A18 2.09566 -0.00055 0.00000 -0.01640 -0.01636 2.07930 A19 2.09683 0.00011 0.00000 0.03955 0.03939 2.13622 A20 2.02893 -0.00139 0.00000 -0.02288 -0.02347 2.00546 A21 2.00051 -0.00037 0.00000 0.01102 0.00976 2.01026 A22 2.03713 -0.00019 0.00000 -0.00866 -0.00760 2.02953 A23 1.52364 0.00018 0.00000 -0.07873 -0.07745 1.44619 A24 1.64003 0.00320 0.00000 0.05118 0.05164 1.69167 A25 2.14310 0.00048 0.00000 0.02494 0.02030 2.16341 A26 2.09177 -0.00098 0.00000 -0.01707 -0.01939 2.07238 A27 1.72898 -0.00111 0.00000 -0.00408 -0.00450 1.72448 A28 2.04709 0.00038 0.00000 -0.00720 -0.00028 2.04681 A29 1.38721 -0.00165 0.00000 -0.14655 -0.14503 1.24219 A30 1.63889 0.00532 0.00000 0.14156 0.14188 1.78077 A31 1.25460 0.00468 0.00000 -0.01720 -0.01927 1.23533 A32 1.94460 -0.00058 0.00000 0.03112 0.03122 1.97582 A33 1.84102 -0.00157 0.00000 -0.05635 -0.05704 1.78398 A34 2.01651 0.00075 0.00000 0.07128 0.07139 2.08789 A35 1.87534 -0.00142 0.00000 -0.05754 -0.05857 1.81677 A36 2.26513 0.00010 0.00000 0.00799 0.00812 2.27325 D1 0.03458 0.00039 0.00000 0.02357 0.02376 0.05834 D2 3.12640 -0.00041 0.00000 -0.01974 -0.01968 3.10672 D3 -3.13401 0.00001 0.00000 0.00256 0.00280 -3.13122 D4 -0.04220 -0.00080 0.00000 -0.04075 -0.04064 -0.08284 D5 -0.03367 -0.00059 0.00000 -0.02916 -0.02930 -0.06297 D6 3.10400 -0.00060 0.00000 -0.03136 -0.03154 3.07246 D7 3.13531 -0.00019 0.00000 -0.00738 -0.00719 3.12812 D8 -0.01021 -0.00021 0.00000 -0.00958 -0.00943 -0.01964 D9 -0.00195 0.00025 0.00000 0.00790 0.00761 0.00567 D10 3.08132 -0.00062 0.00000 -0.04482 -0.04502 3.03630 D11 -3.08863 0.00102 0.00000 0.05533 0.05469 -3.03394 D12 -0.00537 0.00016 0.00000 0.00261 0.00206 -0.00331 D13 1.86659 0.00436 0.00000 0.29444 0.29481 2.16140 D14 -1.22059 0.00708 0.00000 0.27961 0.27832 -0.94226 D15 -2.96321 0.00173 0.00000 0.11921 0.11861 -2.84460 D16 -1.32847 0.00354 0.00000 0.24789 0.24824 -1.08023 D17 1.86754 0.00626 0.00000 0.23306 0.23176 2.09930 D18 0.12492 0.00091 0.00000 0.07266 0.07204 0.19696 D19 -0.03187 -0.00074 0.00000 -0.03477 -0.03464 -0.06651 D20 3.13497 -0.00014 0.00000 -0.00880 -0.00904 3.12592 D21 -3.12304 0.00015 0.00000 0.01149 0.01231 -3.11073 D22 0.04380 0.00075 0.00000 0.03746 0.03791 0.08170 D23 1.61661 -0.00171 0.00000 -0.17676 -0.17714 1.43947 D24 -2.04866 -0.00472 0.00000 -0.16403 -0.16336 -2.21202 D25 -0.16179 -0.00174 0.00000 -0.10550 -0.10562 -0.26741 D26 -1.58169 -0.00262 0.00000 -0.22852 -0.22933 -1.81102 D27 1.03622 -0.00563 0.00000 -0.21580 -0.21555 0.82067 D28 2.92309 -0.00266 0.00000 -0.15726 -0.15781 2.76528 D29 0.03359 0.00062 0.00000 0.03033 0.03054 0.06413 D30 -3.10434 0.00075 0.00000 0.03551 0.03562 -3.06872 D31 -3.13351 0.00001 0.00000 0.00366 0.00381 -3.12970 D32 0.01175 0.00015 0.00000 0.00884 0.00889 0.02063 D33 -0.00042 0.00007 0.00000 0.00220 0.00209 0.00167 D34 -3.13811 0.00009 0.00000 0.00432 0.00421 -3.13390 D35 3.13753 -0.00006 0.00000 -0.00290 -0.00282 3.13471 D36 -0.00016 -0.00005 0.00000 -0.00077 -0.00070 -0.00086 D37 0.14644 0.00185 0.00000 0.09242 0.09251 0.23895 D38 -1.79144 -0.00046 0.00000 0.02582 0.02598 -1.76546 D39 1.95626 0.00172 0.00000 0.04237 0.04299 1.99926 D40 -1.98450 0.00173 0.00000 0.08567 0.08487 -1.89963 D41 2.36080 -0.00058 0.00000 0.01906 0.01834 2.37914 D42 -0.17468 0.00159 0.00000 0.03562 0.03535 -0.13933 D43 2.26345 0.00196 0.00000 0.09951 0.10000 2.36345 D44 0.32557 -0.00035 0.00000 0.03291 0.03348 0.35904 D45 -2.20992 0.00183 0.00000 0.04947 0.05049 -2.15943 D46 -0.13977 -0.00166 0.00000 -0.08484 -0.08447 -0.22424 D47 1.70389 -0.00058 0.00000 -0.07140 -0.07168 1.63222 D48 -1.90334 -0.00154 0.00000 -0.03505 -0.03568 -1.93902 D49 1.98748 -0.00116 0.00000 -0.06952 -0.06534 1.92214 D50 -2.45204 -0.00008 0.00000 -0.05608 -0.05255 -2.50459 D51 0.22391 -0.00104 0.00000 -0.01973 -0.01655 0.20736 D52 -2.25282 -0.00167 0.00000 -0.09876 -0.10139 -2.35422 D53 -0.40916 -0.00059 0.00000 -0.08532 -0.08860 -0.49776 D54 2.26680 -0.00155 0.00000 -0.04897 -0.05261 2.21419 Item Value Threshold Converged? Maximum Force 0.027404 0.000450 NO RMS Force 0.004233 0.000300 NO Maximum Displacement 0.306722 0.001800 NO RMS Displacement 0.093978 0.001200 NO Predicted change in Energy=-1.989412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208056 1.429252 0.025940 2 6 0 0.904619 0.826553 -0.160947 3 6 0 0.807331 -0.594654 -0.159277 4 6 0 2.030521 -1.343147 0.038388 5 6 0 3.249411 -0.742382 0.142290 6 6 0 3.341993 0.683707 0.134979 7 1 0 2.258848 2.519038 0.031294 8 1 0 1.953612 -2.431736 0.054678 9 1 0 4.162508 -1.331061 0.223380 10 1 0 4.322192 1.151728 0.211349 11 6 0 -0.372378 -1.374104 -0.206253 12 1 0 -0.881598 -1.596679 -1.130820 13 6 0 -0.182850 1.704499 -0.214567 14 1 0 -0.877679 1.751008 -1.034563 15 1 0 -0.324568 2.405833 0.594721 16 1 0 -0.463062 -2.115051 0.583520 17 16 0 -2.339104 -0.222454 0.262322 18 8 0 -2.810166 -0.435053 1.583445 19 8 0 -3.028330 -0.285681 -0.980568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448144 0.000000 3 C 2.468306 1.424534 0.000000 4 C 2.778105 2.452547 1.447587 0.000000 5 C 2.411213 2.837527 2.465060 1.362867 0.000000 6 C 1.361447 2.459425 2.853998 2.416076 1.429110 7 H 1.090982 2.176097 3.440682 3.868934 3.410336 8 H 3.869470 3.429771 2.175915 1.091424 2.130889 9 H 3.387948 3.926430 3.456290 2.140032 1.089433 10 H 2.140319 3.453136 3.942266 3.392060 2.177907 11 C 3.817245 2.544733 1.414730 2.415519 3.692954 12 H 4.476641 3.162796 2.190988 3.148295 4.406344 13 C 2.418685 1.398661 2.503921 3.775069 4.230247 14 H 3.278713 2.189613 3.017865 4.379799 4.963350 15 H 2.773339 2.139172 3.294332 4.462151 4.784274 16 H 4.473014 3.328336 2.115952 2.666639 3.982633 17 S 4.843622 3.435303 3.196299 4.516605 5.613932 18 O 5.575304 4.293505 4.018562 5.161791 6.236173 19 O 5.601231 4.168564 3.934752 5.267682 6.393701 6 7 8 9 10 6 C 0.000000 7 H 2.133634 0.000000 8 H 3.411750 4.960230 0.000000 9 H 2.177234 4.299311 2.473695 0.000000 10 H 1.088883 2.481802 4.298364 2.487948 0.000000 11 C 4.259997 4.704926 2.568443 4.555395 5.347261 12 H 4.963983 5.305849 3.184516 5.229476 6.036107 13 C 3.686287 2.585693 4.663197 5.318699 4.558767 14 H 4.506949 3.400548 5.167010 6.040286 5.380529 15 H 4.076855 2.646564 5.374367 5.851164 4.828263 16 H 4.744753 5.402641 2.494048 4.705342 5.805946 17 S 5.754320 5.358200 4.832334 6.595565 6.801752 18 O 6.418625 6.068833 5.386785 7.160363 7.434450 19 O 6.539508 6.069972 5.522411 7.365491 7.583995 11 12 13 14 15 11 C 0.000000 12 H 1.078735 0.000000 13 C 3.084443 3.496505 0.000000 14 H 3.272270 3.349072 1.075799 0.000000 15 H 3.864164 4.394072 1.080231 1.841003 0.000000 16 H 1.086723 1.839251 3.912088 4.211473 4.523019 17 S 2.326773 2.440013 2.930871 2.777089 3.328173 18 O 3.166647 3.526470 3.835796 3.920119 3.902103 19 O 2.972929 2.519871 3.555887 2.962484 4.127482 16 17 18 19 16 H 0.000000 17 S 2.684143 0.000000 18 O 3.054692 1.418614 0.000000 19 O 3.517608 1.422605 2.577609 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 2.345359 1.301520 0.099751 2 6 0 1.003531 0.820128 -0.154969 3 6 0 0.791325 -0.586001 -0.239035 4 6 0 1.943328 -1.442995 -0.054759 5 6 0 3.203254 -0.951863 0.114897 6 6 0 3.411336 0.459830 0.193501 7 1 0 2.484160 2.381339 0.170233 8 1 0 1.777956 -2.520683 -0.104230 9 1 0 4.062774 -1.617643 0.184373 10 1 0 4.423526 0.840168 0.321880 11 6 0 -0.445758 -1.261368 -0.361362 12 1 0 -0.943422 -1.388648 -1.309940 13 6 0 -0.007077 1.786592 -0.184482 14 1 0 -0.670971 1.936499 -1.017618 15 1 0 -0.115644 2.450535 0.660676 16 1 0 -0.619839 -2.035590 0.381096 17 16 0 -2.325784 0.020699 0.124102 18 8 0 -2.851898 -0.226310 1.418187 19 8 0 -2.980325 0.084781 -1.137356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2841012 0.5327229 0.4818632 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 326.5961402987 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014558 -0.001391 0.001604 Ang= -1.69 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) = 0.636054010768E-01 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0019 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 0.005955509 0.002061353 0.009670157 2 6 -0.015619853 0.022189260 -0.007012986 3 6 -0.014580815 -0.019190235 -0.008137240 4 6 0.005234654 -0.002576115 0.010188695 5 6 -0.001382632 -0.006312446 -0.000013877 6 6 -0.000570086 0.006419138 0.000095879 7 1 -0.000315340 0.000165956 -0.000213814 8 1 -0.000231873 -0.000143229 -0.000123386 9 1 0.000358796 0.000269574 -0.000361541 10 1 0.000335769 -0.000318881 -0.000233576 11 6 0.002853289 0.010848304 0.002933699 12 1 -0.003397186 0.006106067 -0.000209262 13 6 -0.000816114 -0.020029058 0.003524123 14 1 -0.004913900 -0.007111313 0.004921162 15 1 0.005375853 0.010189958 -0.008587843 16 1 0.002303401 -0.008231761 -0.006194920 17 16 0.020592932 0.006604911 -0.000757235 18 8 0.000623547 -0.001274104 0.000416266 19 8 -0.001805951 0.000332620 0.000095698 ------------------------------------------------------------------- Cartesian Forces: Max 0.022189260 RMS 0.007581248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014767248 RMS 0.003766869 Search for a saddle point. Step number 6 out of a maximum of 114 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 --- -0.06645 -0.00567 0.00423 0.00817 0.01005 Eigenvalues --- 0.01118 0.01150 0.01247 0.01750 0.02193 Eigenvalues --- 0.02222 0.02644 0.02703 0.02793 0.02952 Eigenvalues --- 0.03388 0.03506 0.03606 0.04260 0.04436 Eigenvalues --- 0.04876 0.05048 0.05198 0.06240 0.08655 Eigenvalues --- 0.10530 0.10905 0.11235 0.11258 0.12693 Eigenvalues --- 0.15031 0.15314 0.16369 0.22870 0.25701 Eigenvalues --- 0.25767 0.26203 0.26493 0.27053 0.27152 Eigenvalues --- 0.27770 0.28121 0.39284 0.39595 0.47143 Eigenvalues --- 0.49976 0.51302 0.52366 0.53344 0.54344 Eigenvalues --- 0.68230 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 D26 1 -0.60063 -0.57236 -0.22924 -0.20858 0.17654 A29 D23 A31 A23 D53 1 0.15892 0.15538 0.15487 0.11930 0.08745 RFO step: Lambda0=5.509220535D-05 Lambda=-3.27848146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.06605958 RMS(Int)= 0.00475823 Iteration 2 RMS(Cart)= 0.00599862 RMS(Int)= 0.00057179 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00057168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73660 0.00624 0.00000 0.02027 0.02022 2.75682 R2 2.57276 -0.00008 0.00000 -0.01006 -0.01004 2.56273 R3 2.06166 0.00015 0.00000 0.00011 0.00011 2.06177 R4 2.69198 0.01477 0.00000 0.03282 0.03239 2.72437 R5 2.64309 -0.01366 0.00000 -0.03500 -0.03516 2.60793 R6 2.73554 0.00595 0.00000 0.01727 0.01723 2.75278 R7 2.67345 -0.01182 0.00000 -0.03815 -0.03838 2.63507 R8 2.57545 -0.00013 0.00000 -0.00998 -0.00992 2.56552 R9 2.06249 0.00016 0.00000 -0.00001 -0.00001 2.06249 R10 2.70063 0.00701 0.00000 0.01867 0.01876 2.71939 R11 2.05873 0.00013 0.00000 0.00012 0.00012 2.05885 R12 2.05769 0.00015 0.00000 0.00018 0.00018 2.05787 R13 2.03851 0.00052 0.00000 0.00410 0.00410 2.04262 R14 2.05361 0.00092 0.00000 0.00571 0.00571 2.05932 R15 4.39696 -0.00825 0.00000 -0.03638 -0.03639 4.36058 R16 2.03297 -0.00088 0.00000 0.00401 0.00401 2.03697 R17 2.04134 -0.00052 0.00000 0.00615 0.00615 2.04749 R18 5.53854 -0.01365 0.00000 -0.23684 -0.23646 5.30208 R19 2.68079 0.00037 0.00000 0.00127 0.00127 2.68206 R20 2.68833 0.00078 0.00000 0.00410 0.00410 2.69243 A1 2.13186 -0.00029 0.00000 0.00258 0.00244 2.13430 A2 2.04684 -0.00024 0.00000 -0.00715 -0.00708 2.03976 A3 2.10347 0.00052 0.00000 0.00447 0.00455 2.10802 A4 2.06750 -0.00162 0.00000 -0.00899 -0.00880 2.05871 A5 2.03032 0.00035 0.00000 0.00441 0.00480 2.03512 A6 2.18118 0.00118 0.00000 0.00259 0.00173 2.18291 A7 2.04689 -0.00095 0.00000 -0.00175 -0.00170 2.04519 A8 2.22254 -0.00061 0.00000 -0.01596 -0.01693 2.20561 A9 2.00895 0.00146 0.00000 0.01583 0.01658 2.02553 A10 2.13910 -0.00050 0.00000 0.00006 -0.00011 2.13899 A11 2.04678 -0.00001 0.00000 -0.00598 -0.00591 2.04088 A12 2.09618 0.00048 0.00000 0.00554 0.00560 2.10179 A13 2.09143 0.00164 0.00000 0.00319 0.00318 2.09461 A14 2.11423 -0.00040 0.00000 0.00466 0.00467 2.11890 A15 2.07750 -0.00124 0.00000 -0.00785 -0.00784 2.06965 A16 2.08622 0.00165 0.00000 0.00386 0.00382 2.09004 A17 2.11765 -0.00040 0.00000 0.00441 0.00443 2.12208 A18 2.07930 -0.00126 0.00000 -0.00826 -0.00824 2.07106 A19 2.13622 0.00051 0.00000 0.01614 0.01540 2.15161 A20 2.00546 0.00034 0.00000 0.00645 0.00707 2.01253 A21 2.01026 -0.00363 0.00000 -0.05108 -0.05128 1.95898 A22 2.02953 -0.00096 0.00000 -0.01686 -0.01674 2.01279 A23 1.44619 0.00014 0.00000 -0.01421 -0.01467 1.43153 A24 1.69167 0.00373 0.00000 0.05318 0.05438 1.74605 A25 2.16341 0.00077 0.00000 0.01553 0.01490 2.17830 A26 2.07238 -0.00049 0.00000 -0.01003 -0.01223 2.06015 A27 1.72448 -0.00167 0.00000 0.00238 0.00140 1.72588 A28 2.04681 -0.00033 0.00000 -0.00735 -0.00587 2.04094 A29 1.24219 -0.00303 0.00000 -0.05055 -0.04921 1.19298 A30 1.78077 0.00636 0.00000 0.10184 0.10165 1.88242 A31 1.23533 0.00360 0.00000 0.03634 0.03573 1.27106 A32 1.97582 -0.00019 0.00000 0.01378 0.01307 1.98890 A33 1.78398 -0.00143 0.00000 -0.02385 -0.02367 1.76031 A34 2.08789 0.00148 0.00000 0.03433 0.03406 2.12195 A35 1.81677 -0.00207 0.00000 -0.03951 -0.03948 1.77729 A36 2.27325 0.00007 0.00000 -0.00415 -0.00402 2.26924 D1 0.05834 0.00005 0.00000 0.00259 0.00242 0.06077 D2 3.10672 -0.00088 0.00000 -0.01939 -0.01994 3.08678 D3 -3.13122 -0.00002 0.00000 0.00032 0.00033 -3.13089 D4 -0.08284 -0.00096 0.00000 -0.02165 -0.02203 -0.10487 D5 -0.06297 -0.00050 0.00000 -0.00897 -0.00907 -0.07204 D6 3.07246 -0.00033 0.00000 -0.00593 -0.00586 3.06660 D7 3.12812 -0.00040 0.00000 -0.00632 -0.00658 3.12153 D8 -0.01964 -0.00023 0.00000 -0.00327 -0.00337 -0.02301 D9 0.00567 0.00054 0.00000 0.00921 0.00954 0.01521 D10 3.03630 -0.00043 0.00000 -0.01129 -0.01065 3.02565 D11 -3.03394 0.00163 0.00000 0.03323 0.03388 -3.00006 D12 -0.00331 0.00066 0.00000 0.01273 0.01369 0.01038 D13 2.16140 0.00771 0.00000 0.12888 0.12955 2.29095 D14 -0.94226 0.00929 0.00000 0.18836 0.18814 -0.75412 D15 -2.84460 0.00292 0.00000 0.06882 0.06980 -2.77480 D16 -1.08023 0.00653 0.00000 0.10461 0.10480 -0.97543 D17 2.09930 0.00811 0.00000 0.16410 0.16338 2.26268 D18 0.19696 0.00175 0.00000 0.04456 0.04504 0.24201 D19 -0.06651 -0.00082 0.00000 -0.01582 -0.01614 -0.08266 D20 3.12592 -0.00031 0.00000 -0.00754 -0.00773 3.11819 D21 -3.11073 0.00013 0.00000 0.00406 0.00396 -3.10677 D22 0.08170 0.00065 0.00000 0.01234 0.01238 0.09408 D23 1.43947 -0.00501 0.00000 -0.11142 -0.11136 1.32811 D24 -2.21202 -0.00552 0.00000 -0.10446 -0.10402 -2.31605 D25 -0.26741 -0.00293 0.00000 -0.06584 -0.06439 -0.33181 D26 -1.81102 -0.00609 0.00000 -0.13244 -0.13232 -1.94334 D27 0.82067 -0.00660 0.00000 -0.12549 -0.12498 0.69569 D28 2.76528 -0.00400 0.00000 -0.08687 -0.08535 2.67993 D29 0.06413 0.00060 0.00000 0.01045 0.01056 0.07469 D30 -3.06872 0.00063 0.00000 0.01014 0.01028 -3.05844 D31 -3.12970 0.00005 0.00000 0.00161 0.00153 -3.12817 D32 0.02063 0.00009 0.00000 0.00131 0.00125 0.02188 D33 0.00167 0.00013 0.00000 0.00225 0.00239 0.00406 D34 -3.13390 -0.00004 0.00000 -0.00077 -0.00077 -3.13467 D35 3.13471 0.00010 0.00000 0.00261 0.00272 3.13742 D36 -0.00086 -0.00007 0.00000 -0.00041 -0.00045 -0.00131 D37 0.23895 0.00261 0.00000 0.06069 0.06145 0.30040 D38 -1.76546 -0.00018 0.00000 0.01406 0.01429 -1.75117 D39 1.99926 0.00139 0.00000 0.03147 0.03186 2.03111 D40 -1.89963 0.00252 0.00000 0.05721 0.05727 -1.84236 D41 2.37914 -0.00027 0.00000 0.01058 0.01011 2.38925 D42 -0.13933 0.00130 0.00000 0.02799 0.02768 -0.11165 D43 2.36345 0.00378 0.00000 0.07959 0.07993 2.44339 D44 0.35904 0.00099 0.00000 0.03296 0.03277 0.39181 D45 -2.15943 0.00257 0.00000 0.05037 0.05034 -2.10909 D46 -0.22424 -0.00248 0.00000 -0.05570 -0.05652 -0.28076 D47 1.63222 -0.00123 0.00000 -0.02855 -0.02818 1.60404 D48 -1.93902 -0.00232 0.00000 -0.04985 -0.04968 -1.98870 D49 1.92214 -0.00105 0.00000 -0.03816 -0.03826 1.88387 D50 -2.50459 0.00021 0.00000 -0.01101 -0.00992 -2.51451 D51 0.20736 -0.00089 0.00000 -0.03231 -0.03142 0.17594 D52 -2.35422 -0.00339 0.00000 -0.07800 -0.07995 -2.43416 D53 -0.49776 -0.00213 0.00000 -0.05084 -0.05160 -0.54936 D54 2.21419 -0.00323 0.00000 -0.07214 -0.07311 2.14108 Item Value Threshold Converged? Maximum Force 0.014767 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.233837 0.001800 NO RMS Displacement 0.068398 0.001200 NO Predicted change in Energy=-1.757356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178562 1.427307 0.031757 2 6 0 0.874159 0.814223 -0.193835 3 6 0 0.795198 -0.625285 -0.195580 4 6 0 2.029222 -1.359688 0.049021 5 6 0 3.232253 -0.744062 0.178806 6 6 0 3.310450 0.692805 0.167565 7 1 0 2.216192 2.517668 0.039737 8 1 0 1.960660 -2.448766 0.069186 9 1 0 4.153822 -1.315411 0.284995 10 1 0 4.287414 1.163537 0.266714 11 6 0 -0.369186 -1.389511 -0.263208 12 1 0 -0.931195 -1.534721 -1.175030 13 6 0 -0.208844 1.667865 -0.248195 14 1 0 -0.962496 1.657384 -1.018784 15 1 0 -0.267603 2.463380 0.485047 16 1 0 -0.435718 -2.202163 0.459778 17 16 0 -2.244352 -0.177727 0.319858 18 8 0 -2.689439 -0.408046 1.647723 19 8 0 -2.969742 -0.199171 -0.906245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458846 0.000000 3 C 2.485661 1.441673 0.000000 4 C 2.791047 2.473670 1.456706 0.000000 5 C 2.418002 2.850917 2.468504 1.357617 0.000000 6 C 1.356137 2.465941 2.862818 2.422463 1.439038 7 H 1.091040 2.181132 3.457276 3.881873 3.419153 8 H 3.882374 3.449169 2.180249 1.091420 2.129550 9 H 3.389437 3.939646 3.462308 2.138122 1.089497 10 H 2.138232 3.461854 3.950844 3.393152 2.181748 11 C 3.809525 2.531237 1.394419 2.418830 3.685423 12 H 4.461001 3.120831 2.183307 3.208272 4.448855 13 C 2.415771 1.380056 2.503879 3.776686 4.223846 14 H 3.320062 2.182833 2.996287 4.381017 4.979668 15 H 2.694929 2.117598 3.336563 4.481225 4.757149 16 H 4.493407 3.352845 2.105040 2.637123 3.957148 17 S 4.713947 3.312545 3.115261 4.442277 5.507616 18 O 5.447687 4.193388 3.948120 5.072202 6.110406 19 O 5.479992 4.038573 3.855048 5.220056 6.319731 6 7 8 9 10 6 C 0.000000 7 H 2.131634 0.000000 8 H 3.420685 4.973091 0.000000 9 H 2.181284 4.301983 2.478110 0.000000 10 H 1.088980 2.484985 4.301341 2.482612 0.000000 11 C 4.249862 4.694891 2.580831 4.556711 5.336927 12 H 4.975539 5.272909 3.278166 5.295013 6.049223 13 C 3.675463 2.585705 4.664133 5.311975 4.553660 14 H 4.538271 3.458990 5.156451 6.059212 5.427517 15 H 4.004772 2.523983 5.409924 5.819646 4.741882 16 H 4.743417 5.430089 2.440493 4.677687 5.802860 17 S 5.624664 5.219203 4.785665 6.498628 6.668266 18 O 6.277054 5.933855 5.317870 7.036374 7.283785 19 O 6.433467 5.930431 5.506452 7.308229 7.476571 11 12 13 14 15 11 C 0.000000 12 H 1.080906 0.000000 13 C 3.061614 3.411360 0.000000 14 H 3.194758 3.196081 1.077918 0.000000 15 H 3.926191 4.379614 1.083485 1.842284 0.000000 16 H 1.089743 1.834004 3.940789 4.166503 4.668639 17 S 2.307517 2.408424 2.805741 2.608208 3.303069 18 O 3.162041 3.511232 3.749301 3.789273 3.932199 19 O 2.931433 2.451860 3.397265 2.736512 4.040597 16 17 18 19 16 H 0.000000 17 S 2.718286 0.000000 18 O 3.115979 1.419286 0.000000 19 O 3.507032 1.424774 2.577781 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 2.276851 1.320652 0.110508 2 6 0 0.942182 0.817292 -0.195298 3 6 0 0.764586 -0.609921 -0.295020 4 6 0 1.935806 -1.444112 -0.061866 5 6 0 3.172966 -0.924898 0.145440 6 6 0 3.350078 0.500573 0.232011 7 1 0 2.389025 2.402846 0.192000 8 1 0 1.791887 -2.524639 -0.116156 9 1 0 4.048761 -1.565763 0.241765 10 1 0 4.352970 0.893543 0.392192 11 6 0 -0.446451 -1.283777 -0.449010 12 1 0 -0.984551 -1.330066 -1.385314 13 6 0 -0.076994 1.747283 -0.226160 14 1 0 -0.801893 1.839644 -1.018561 15 1 0 -0.106805 2.496347 0.556114 16 1 0 -0.594174 -2.134313 0.216049 17 16 0 -2.253324 0.018035 0.155253 18 8 0 -2.759814 -0.264750 1.450580 19 8 0 -2.934709 0.126662 -1.091301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2585494 0.5532923 0.4994484 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 328.2211576710 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004190 -0.002078 -0.003727 Ang= -0.69 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) = 0.477056366702E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0014 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 0.002780481 0.000525598 0.007853467 2 6 -0.006145458 0.009398272 -0.004999527 3 6 -0.004489709 -0.006992031 -0.005157262 4 6 0.002000405 -0.000720722 0.008320858 5 6 -0.000494889 -0.002709475 -0.000106963 6 6 -0.000294070 0.002707578 0.000251499 7 1 -0.000148804 0.000052213 -0.000312886 8 1 -0.000214997 -0.000021739 -0.000013619 9 1 0.000232581 0.000307190 -0.000097550 10 1 0.000225163 -0.000324307 -0.000051711 11 6 0.000015756 0.003126721 0.001772825 12 1 -0.003157160 0.005470802 0.000020870 13 6 -0.003814453 -0.012381982 0.002489102 14 1 -0.003574564 -0.005107067 0.005091624 15 1 0.002041012 0.008234153 -0.009491284 16 1 0.001000774 -0.007019486 -0.007057288 17 16 0.015778747 0.005440459 0.000669243 18 8 0.000664842 -0.000961746 0.000143537 19 8 -0.002405657 0.000975568 0.000675064 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778747 RMS 0.004677548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010678637 RMS 0.002641551 Search for a saddle point. Step number 7 out of a maximum of 114 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 --- -0.06652 -0.00005 0.00428 0.00980 0.01057 Eigenvalues --- 0.01134 0.01236 0.01404 0.01751 0.02203 Eigenvalues --- 0.02223 0.02644 0.02710 0.02802 0.02956 Eigenvalues --- 0.03394 0.03537 0.03609 0.04284 0.04431 Eigenvalues --- 0.04893 0.05091 0.05217 0.06280 0.08649 Eigenvalues --- 0.10561 0.10905 0.11209 0.11259 0.12470 Eigenvalues --- 0.15022 0.15309 0.16308 0.22895 0.25704 Eigenvalues --- 0.25767 0.26199 0.26498 0.27087 0.27142 Eigenvalues --- 0.27771 0.28120 0.39371 0.39610 0.47142 Eigenvalues --- 0.49977 0.51303 0.52299 0.53411 0.54331 Eigenvalues --- 0.68216 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 D26 1 -0.59883 -0.57074 -0.23011 -0.21004 0.17836 A31 D23 A29 A23 D53 1 0.16129 0.15836 0.15581 0.11634 0.09216 RFO step: Lambda0=1.097943658D-05 Lambda=-2.30416532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.07673034 RMS(Int)= 0.00623247 Iteration 2 RMS(Cart)= 0.00822260 RMS(Int)= 0.00076083 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.00076071 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75682 0.00349 0.00000 0.01653 0.01639 2.77321 R2 2.56273 0.00005 0.00000 -0.00666 -0.00663 2.55610 R3 2.06177 0.00004 0.00000 0.00005 0.00005 2.06182 R4 2.72437 0.00684 0.00000 0.01936 0.01868 2.74305 R5 2.60793 -0.00428 0.00000 -0.01616 -0.01655 2.59137 R6 2.75278 0.00295 0.00000 0.01294 0.01288 2.76566 R7 2.63507 -0.00277 0.00000 -0.01757 -0.01770 2.61737 R8 2.56552 0.00000 0.00000 -0.00673 -0.00656 2.55896 R9 2.06249 0.00003 0.00000 -0.00008 -0.00008 2.06240 R10 2.71939 0.00273 0.00000 0.01324 0.01345 2.73284 R11 2.05885 0.00003 0.00000 -0.00007 -0.00007 2.05878 R12 2.05787 0.00006 0.00000 0.00018 0.00018 2.05805 R13 2.04262 0.00089 0.00000 0.00461 0.00461 2.04723 R14 2.05932 0.00049 0.00000 0.00243 0.00243 2.06175 R15 4.36058 -0.00439 0.00000 -0.00799 -0.00810 4.35248 R16 2.03697 -0.00109 0.00000 -0.00134 -0.00134 2.03563 R17 2.04749 -0.00049 0.00000 0.00421 0.00421 2.05170 R18 5.30208 -0.01068 0.00000 -0.25084 -0.25022 5.05186 R19 2.68206 0.00008 0.00000 0.00162 0.00162 2.68369 R20 2.69243 0.00063 0.00000 0.00504 0.00504 2.69747 A1 2.13430 0.00006 0.00000 0.00264 0.00232 2.13662 A2 2.03976 -0.00025 0.00000 -0.00483 -0.00468 2.03508 A3 2.10802 0.00019 0.00000 0.00230 0.00249 2.11052 A4 2.05871 -0.00111 0.00000 -0.00791 -0.00742 2.05129 A5 2.03512 0.00016 0.00000 0.00120 0.00211 2.03722 A6 2.18291 0.00085 0.00000 0.00482 0.00320 2.18611 A7 2.04519 -0.00043 0.00000 0.00096 0.00094 2.04613 A8 2.20561 -0.00017 0.00000 -0.01061 -0.01207 2.19355 A9 2.02553 0.00051 0.00000 0.00863 0.01007 2.03560 A10 2.13899 -0.00007 0.00000 -0.00025 -0.00050 2.13849 A11 2.04088 -0.00020 0.00000 -0.00390 -0.00377 2.03711 A12 2.10179 0.00025 0.00000 0.00406 0.00416 2.10595 A13 2.09461 0.00073 0.00000 0.00150 0.00159 2.09620 A14 2.11890 0.00003 0.00000 0.00445 0.00441 2.12330 A15 2.06965 -0.00075 0.00000 -0.00594 -0.00599 2.06366 A16 2.09004 0.00078 0.00000 0.00284 0.00279 2.09283 A17 2.12208 0.00001 0.00000 0.00377 0.00380 2.12588 A18 2.07106 -0.00078 0.00000 -0.00661 -0.00658 2.06448 A19 2.15161 0.00049 0.00000 0.01151 0.01130 2.16292 A20 2.01253 0.00087 0.00000 0.01752 0.01827 2.03080 A21 1.95898 -0.00424 0.00000 -0.07614 -0.07659 1.88239 A22 2.01279 -0.00125 0.00000 -0.02180 -0.02228 1.99051 A23 1.43153 0.00080 0.00000 0.00947 0.00845 1.43998 A24 1.74605 0.00325 0.00000 0.05218 0.05443 1.80048 A25 2.17830 0.00106 0.00000 0.02668 0.02616 2.20446 A26 2.06015 -0.00004 0.00000 -0.00676 -0.00747 2.05268 A27 1.72588 -0.00177 0.00000 -0.00651 -0.00844 1.71744 A28 2.04094 -0.00109 0.00000 -0.02426 -0.02407 2.01688 A29 1.19298 -0.00164 0.00000 -0.01783 -0.01571 1.17727 A30 1.88242 0.00455 0.00000 0.07633 0.07636 1.95878 A31 1.27106 0.00360 0.00000 0.04333 0.04174 1.31280 A32 1.98890 -0.00002 0.00000 0.01218 0.01142 2.00032 A33 1.76031 -0.00104 0.00000 -0.01039 -0.00976 1.75055 A34 2.12195 0.00149 0.00000 0.03543 0.03536 2.15732 A35 1.77729 -0.00215 0.00000 -0.04309 -0.04343 1.73386 A36 2.26924 -0.00024 0.00000 -0.01172 -0.01173 2.25751 D1 0.06077 -0.00012 0.00000 -0.00668 -0.00704 0.05373 D2 3.08678 -0.00093 0.00000 -0.02313 -0.02422 3.06256 D3 -3.13089 -0.00006 0.00000 -0.00389 -0.00389 -3.13478 D4 -0.10487 -0.00087 0.00000 -0.02034 -0.02108 -0.12595 D5 -0.07204 -0.00022 0.00000 0.00014 0.00002 -0.07202 D6 3.06660 -0.00007 0.00000 0.00348 0.00364 3.07024 D7 3.12153 -0.00027 0.00000 -0.00256 -0.00306 3.11848 D8 -0.02301 -0.00012 0.00000 0.00078 0.00057 -0.02245 D9 0.01521 0.00045 0.00000 0.00999 0.01068 0.02589 D10 3.02565 -0.00025 0.00000 0.00096 0.00190 3.02755 D11 -3.00006 0.00140 0.00000 0.02833 0.02966 -2.97040 D12 0.01038 0.00070 0.00000 0.01930 0.02088 0.03126 D13 2.29095 0.00661 0.00000 0.11030 0.11149 2.40243 D14 -0.75412 0.00761 0.00000 0.16694 0.16713 -0.58699 D15 -2.77480 0.00329 0.00000 0.08168 0.08318 -2.69162 D16 -0.97543 0.00558 0.00000 0.09158 0.09202 -0.88341 D17 2.26268 0.00658 0.00000 0.14822 0.14767 2.41035 D18 0.24201 0.00227 0.00000 0.06296 0.06372 0.30573 D19 -0.08266 -0.00054 0.00000 -0.00785 -0.00847 -0.09113 D20 3.11819 -0.00030 0.00000 -0.00638 -0.00664 3.11155 D21 -3.10677 0.00014 0.00000 0.00165 0.00113 -3.10563 D22 0.09408 0.00037 0.00000 0.00312 0.00296 0.09704 D23 1.32811 -0.00490 0.00000 -0.12221 -0.12188 1.20623 D24 -2.31605 -0.00500 0.00000 -0.11235 -0.11145 -2.42750 D25 -0.33181 -0.00320 0.00000 -0.08682 -0.08426 -0.41607 D26 -1.94334 -0.00566 0.00000 -0.13163 -0.13121 -2.07455 D27 0.69569 -0.00576 0.00000 -0.12178 -0.12078 0.57491 D28 2.67993 -0.00396 0.00000 -0.09624 -0.09359 2.58634 D29 0.07469 0.00032 0.00000 0.00178 0.00188 0.07656 D30 -3.05844 0.00029 0.00000 -0.00004 0.00018 -3.05826 D31 -3.12817 0.00006 0.00000 -0.00002 -0.00029 -3.12846 D32 0.02188 0.00003 0.00000 -0.00183 -0.00198 0.01990 D33 0.00406 0.00010 0.00000 0.00219 0.00248 0.00654 D34 -3.13467 -0.00004 0.00000 -0.00107 -0.00103 -3.13570 D35 3.13742 0.00013 0.00000 0.00400 0.00417 3.14159 D36 -0.00131 -0.00001 0.00000 0.00074 0.00065 -0.00065 D37 0.30040 0.00308 0.00000 0.08261 0.08354 0.38395 D38 -1.75117 0.00021 0.00000 0.03032 0.03060 -1.72056 D39 2.03111 0.00161 0.00000 0.04627 0.04664 2.07775 D40 -1.84236 0.00264 0.00000 0.07373 0.07430 -1.76806 D41 2.38925 -0.00023 0.00000 0.02143 0.02136 2.41062 D42 -0.11165 0.00118 0.00000 0.03738 0.03740 -0.07425 D43 2.44339 0.00405 0.00000 0.09852 0.09887 2.54226 D44 0.39181 0.00118 0.00000 0.04623 0.04593 0.43775 D45 -2.10909 0.00258 0.00000 0.06218 0.06197 -2.04712 D46 -0.28076 -0.00306 0.00000 -0.07790 -0.07910 -0.35986 D47 1.60404 -0.00130 0.00000 -0.04430 -0.04431 1.55973 D48 -1.98870 -0.00317 0.00000 -0.08640 -0.08644 -2.07513 D49 1.88387 -0.00112 0.00000 -0.04528 -0.04591 1.83796 D50 -2.51451 0.00063 0.00000 -0.01168 -0.01113 -2.52564 D51 0.17594 -0.00124 0.00000 -0.05378 -0.05325 0.12268 D52 -2.43416 -0.00396 0.00000 -0.09761 -0.09870 -2.53287 D53 -0.54936 -0.00221 0.00000 -0.06401 -0.06392 -0.61328 D54 2.14108 -0.00408 0.00000 -0.10611 -0.10604 2.03504 Item Value Threshold Converged? Maximum Force 0.010679 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.308314 0.001800 NO RMS Displacement 0.079983 0.001200 NO Predicted change in Energy=-1.370430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145518 1.422268 0.034285 2 6 0 0.844988 0.796184 -0.230766 3 6 0 0.786949 -0.654207 -0.234751 4 6 0 2.026271 -1.374907 0.059491 5 6 0 3.213160 -0.744573 0.225874 6 6 0 3.275822 0.700126 0.209011 7 1 0 2.170502 2.513034 0.040216 8 1 0 1.966608 -2.464402 0.082815 9 1 0 4.140022 -1.299112 0.368475 10 1 0 4.246544 1.176152 0.340094 11 6 0 -0.364977 -1.416339 -0.337644 12 1 0 -0.968293 -1.482136 -1.235039 13 6 0 -0.240345 1.631959 -0.293893 14 1 0 -1.041114 1.584281 -1.012834 15 1 0 -0.240397 2.506110 0.350026 16 1 0 -0.420297 -2.299194 0.300990 17 16 0 -2.130423 -0.129727 0.392220 18 8 0 -2.526286 -0.375266 1.733793 19 8 0 -2.924895 -0.090634 -0.793054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467520 0.000000 3 C 2.495965 1.451557 0.000000 4 C 2.799829 2.488637 1.463524 0.000000 5 C 2.423173 2.861938 2.471202 1.354145 0.000000 6 C 1.352628 2.472162 2.868036 2.426829 1.446156 7 H 1.091068 2.185863 3.467167 3.890664 3.425436 8 H 3.891088 3.462338 2.183860 1.091376 2.128889 9 H 3.390522 3.950520 3.467403 2.137560 1.089460 10 H 2.137381 3.469991 3.955939 3.393560 2.184059 11 C 3.807704 2.524024 1.385051 2.424355 3.684004 12 H 4.443261 3.080145 2.183327 3.264157 4.490302 13 C 2.417440 1.371296 2.507068 3.782020 4.224306 14 H 3.358174 2.188631 2.993002 4.394943 5.005677 15 H 2.639507 2.106947 3.374168 4.503830 4.744408 16 H 4.528114 3.386011 2.109607 2.626465 3.952783 17 S 4.562947 3.177813 3.029726 4.351929 5.381411 18 O 5.286323 4.073975 3.864001 4.952610 5.945708 19 O 5.355601 3.913391 3.795670 5.185579 6.256322 6 7 8 9 10 6 C 0.000000 7 H 2.129990 0.000000 8 H 3.426982 4.981793 0.000000 9 H 2.183856 4.303397 2.482585 0.000000 10 H 1.089075 2.487394 4.303246 2.477718 0.000000 11 C 4.246607 4.691632 2.590658 4.561509 5.333523 12 H 4.985986 5.238291 3.363812 5.357205 6.061523 13 C 3.672146 2.588456 4.668268 5.312017 4.554324 14 H 4.572807 3.505136 5.161266 6.088197 5.473235 15 H 3.955408 2.430733 5.445021 5.802424 4.679906 16 H 4.760848 5.471543 2.402542 4.669178 5.818845 17 S 5.472633 5.060243 4.725686 6.378598 6.509512 18 O 6.094742 5.768041 5.222673 6.867114 7.086644 19 O 6.330744 5.782431 5.507152 7.261035 7.370095 11 12 13 14 15 11 C 0.000000 12 H 1.083346 0.000000 13 C 3.051159 3.333655 0.000000 14 H 3.149089 3.075319 1.077210 0.000000 15 H 3.984221 4.352972 1.085712 1.829837 0.000000 16 H 1.091029 1.824080 3.979979 4.146435 4.808920 17 S 2.303231 2.414028 2.673329 2.469533 3.243704 18 O 3.169533 3.530788 3.655952 3.686396 3.929685 19 O 2.918574 2.441295 3.228513 2.530272 3.905924 16 17 18 19 16 H 0.000000 17 S 2.763954 0.000000 18 O 3.192118 1.420146 0.000000 19 O 3.513927 1.427441 2.573880 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 2.195199 1.341759 0.116166 2 6 0 0.875756 0.810369 -0.244816 3 6 0 0.741278 -0.630348 -0.360014 4 6 0 1.927155 -1.438748 -0.073506 5 6 0 3.137621 -0.889575 0.185125 6 6 0 3.277295 0.546736 0.279298 7 1 0 2.277589 2.426079 0.205009 8 1 0 1.808995 -2.521997 -0.134431 9 1 0 4.026972 -1.503987 0.321048 10 1 0 4.265421 0.956915 0.482876 11 6 0 -0.443969 -1.317348 -0.563946 12 1 0 -1.011376 -1.283668 -1.486200 13 6 0 -0.160185 1.707888 -0.286483 14 1 0 -0.931190 1.757629 -1.037122 15 1 0 -0.141253 2.531365 0.420834 16 1 0 -0.572920 -2.239964 0.003942 17 16 0 -2.168188 0.009270 0.192378 18 8 0 -2.632946 -0.310972 1.495551 19 8 0 -2.908570 0.179085 -1.016169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2179690 0.5773976 0.5203181 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 329.8728401125 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004673 -0.003508 -0.004988 Ang= -0.88 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) = 0.346029205954E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0010 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 -0.001239429 -0.000563484 0.005207763 2 6 0.000980403 0.001885198 -0.002540669 3 6 0.001062140 -0.001418741 -0.002250444 4 6 -0.001605684 0.000597068 0.005743176 5 6 0.000472732 0.000910043 -0.000071792 6 6 0.000303748 -0.001082918 0.000456619 7 1 -0.000070126 -0.000077435 -0.000356674 8 1 -0.000211094 0.000101425 0.000090812 9 1 0.000062333 0.000264085 0.000071795 10 1 0.000073353 -0.000256479 0.000042590 11 6 -0.001974121 0.001164014 0.000716182 12 1 -0.002639269 0.005145195 0.000713130 13 6 -0.004853539 -0.007741270 0.003004296 14 1 -0.001592891 -0.003033154 0.001979647 15 1 -0.000329478 0.005928867 -0.008344721 16 1 0.000435384 -0.004617450 -0.006722083 17 16 0.012623572 0.002196165 0.000702402 18 8 0.000949680 -0.000454215 0.000053791 19 8 -0.002447713 0.001053088 0.001504181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012623572 RMS 0.003194202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519759 RMS 0.001996083 Search for a saddle point. Step number 8 out of a maximum of 114 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 --- -0.06633 0.00205 0.00444 0.00917 0.01117 Eigenvalues --- 0.01122 0.01246 0.01425 0.01753 0.02220 Eigenvalues --- 0.02244 0.02644 0.02729 0.02826 0.02960 Eigenvalues --- 0.03413 0.03533 0.03643 0.04306 0.04469 Eigenvalues --- 0.04915 0.05106 0.05251 0.06292 0.08640 Eigenvalues --- 0.10516 0.10905 0.11166 0.11259 0.12228 Eigenvalues --- 0.15017 0.15305 0.16265 0.22932 0.25704 Eigenvalues --- 0.25768 0.26196 0.26500 0.27089 0.27131 Eigenvalues --- 0.27770 0.28120 0.39098 0.39742 0.47096 Eigenvalues --- 0.49977 0.51305 0.52233 0.53416 0.54326 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 D26 1 -0.61529 -0.56514 -0.22459 -0.20701 0.17244 A31 D23 A29 A23 D53 1 0.17095 0.15464 0.14961 0.11258 0.09204 RFO step: Lambda0=9.399902016D-05 Lambda=-1.74421343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.11954794 RMS(Int)= 0.00774489 Iteration 2 RMS(Cart)= 0.00970897 RMS(Int)= 0.00161130 Iteration 3 RMS(Cart)= 0.00004026 RMS(Int)= 0.00161101 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00161101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77321 -0.00017 0.00000 0.00977 0.00940 2.78261 R2 2.55610 0.00066 0.00000 -0.00117 -0.00094 2.55516 R3 2.06182 -0.00008 0.00000 -0.00020 -0.00020 2.06162 R4 2.74305 0.00091 0.00000 0.01458 0.01288 2.75593 R5 2.59137 0.00051 0.00000 -0.01102 -0.01167 2.57971 R6 2.76566 -0.00043 0.00000 0.00634 0.00609 2.77175 R7 2.61737 -0.00007 0.00000 -0.01520 -0.01568 2.60169 R8 2.55896 0.00044 0.00000 -0.00155 -0.00113 2.55784 R9 2.06240 -0.00009 0.00000 -0.00033 -0.00033 2.06207 R10 2.73284 -0.00102 0.00000 0.00678 0.00745 2.74029 R11 2.05878 -0.00007 0.00000 -0.00039 -0.00039 2.05839 R12 2.05805 -0.00004 0.00000 0.00017 0.00017 2.05822 R13 2.04723 0.00057 0.00000 0.00481 0.00481 2.05204 R14 2.06175 -0.00022 0.00000 0.00081 0.00081 2.06256 R15 4.35248 -0.00429 0.00000 -0.03642 -0.03667 4.31580 R16 2.03563 0.00000 0.00000 0.00065 0.00065 2.03628 R17 2.05170 -0.00018 0.00000 0.00458 0.00458 2.05628 R18 5.05186 -0.00752 0.00000 -0.22210 -0.22068 4.83118 R19 2.68369 -0.00014 0.00000 0.00182 0.00182 2.68551 R20 2.69747 0.00014 0.00000 0.00573 0.00573 2.70320 A1 2.13662 0.00014 0.00000 0.00218 0.00123 2.13785 A2 2.03508 -0.00021 0.00000 -0.00190 -0.00146 2.03362 A3 2.11052 0.00008 0.00000 0.00000 0.00050 2.11102 A4 2.05129 -0.00048 0.00000 -0.00747 -0.00644 2.04485 A5 2.03722 0.00003 0.00000 0.00698 0.01027 2.04749 A6 2.18611 0.00038 0.00000 -0.00078 -0.00532 2.18079 A7 2.04613 0.00016 0.00000 0.00372 0.00405 2.05018 A8 2.19355 -0.00010 0.00000 -0.01459 -0.01910 2.17444 A9 2.03560 -0.00013 0.00000 0.00955 0.01362 2.04921 A10 2.13849 0.00004 0.00000 -0.00129 -0.00209 2.13640 A11 2.03711 -0.00022 0.00000 -0.00113 -0.00075 2.03636 A12 2.10595 0.00019 0.00000 0.00276 0.00313 2.10908 A13 2.09620 0.00000 0.00000 0.00044 0.00065 2.09685 A14 2.12330 0.00027 0.00000 0.00309 0.00299 2.12629 A15 2.06366 -0.00027 0.00000 -0.00351 -0.00362 2.06005 A16 2.09283 0.00014 0.00000 0.00304 0.00304 2.09587 A17 2.12588 0.00020 0.00000 0.00161 0.00161 2.12749 A18 2.06448 -0.00034 0.00000 -0.00465 -0.00465 2.05983 A19 2.16292 0.00076 0.00000 0.02357 0.02297 2.18589 A20 2.03080 0.00039 0.00000 0.01343 0.01506 2.04586 A21 1.88239 -0.00306 0.00000 -0.09127 -0.09466 1.78773 A22 1.99051 -0.00091 0.00000 -0.02522 -0.02600 1.96450 A23 1.43998 0.00046 0.00000 0.00898 0.00886 1.44883 A24 1.80048 0.00230 0.00000 0.06256 0.06700 1.86748 A25 2.20446 0.00067 0.00000 0.03735 0.03732 2.24178 A26 2.05268 0.00043 0.00000 0.00381 0.00495 2.05763 A27 1.71744 -0.00208 0.00000 -0.03622 -0.04119 1.67625 A28 2.01688 -0.00126 0.00000 -0.05020 -0.05278 1.96409 A29 1.17727 0.00074 0.00000 0.04509 0.04800 1.22527 A30 1.95878 0.00278 0.00000 0.06336 0.06543 2.02421 A31 1.31280 0.00249 0.00000 0.03747 0.03196 1.34476 A32 2.00032 0.00047 0.00000 0.02845 0.02860 2.02892 A33 1.75055 -0.00074 0.00000 -0.01023 -0.00947 1.74108 A34 2.15732 0.00130 0.00000 0.04500 0.04505 2.20236 A35 1.73386 -0.00181 0.00000 -0.05213 -0.05209 1.68178 A36 2.25751 -0.00049 0.00000 -0.02226 -0.02258 2.23493 D1 0.05373 -0.00015 0.00000 -0.01601 -0.01626 0.03747 D2 3.06256 -0.00069 0.00000 -0.02581 -0.02777 3.03479 D3 -3.13478 -0.00008 0.00000 -0.00936 -0.00914 3.13927 D4 -0.12595 -0.00062 0.00000 -0.01916 -0.02064 -0.14659 D5 -0.07202 0.00000 0.00000 0.00908 0.00873 -0.06329 D6 3.07024 0.00007 0.00000 0.01183 0.01198 3.08222 D7 3.11848 -0.00007 0.00000 0.00220 0.00135 3.11982 D8 -0.02245 0.00000 0.00000 0.00494 0.00460 -0.01785 D9 0.02589 0.00025 0.00000 0.01206 0.01301 0.03890 D10 3.02755 -0.00040 0.00000 0.00128 0.00228 3.02983 D11 -2.97040 0.00087 0.00000 0.02220 0.02420 -2.94620 D12 0.03126 0.00022 0.00000 0.01142 0.01347 0.04472 D13 2.40243 0.00404 0.00000 0.11049 0.11266 2.51509 D14 -0.58699 0.00551 0.00000 0.18957 0.18970 -0.39729 D15 -2.69162 0.00334 0.00000 0.13519 0.13586 -2.55575 D16 -0.88341 0.00338 0.00000 0.09935 0.10020 -0.78321 D17 2.41035 0.00485 0.00000 0.17842 0.17724 2.58759 D18 0.30573 0.00269 0.00000 0.12404 0.12341 0.42913 D19 -0.09113 -0.00024 0.00000 -0.00226 -0.00329 -0.09441 D20 3.11155 -0.00031 0.00000 -0.00856 -0.00911 3.10244 D21 -3.10563 0.00036 0.00000 0.00947 0.00928 -3.09635 D22 0.09704 0.00029 0.00000 0.00317 0.00346 0.10050 D23 1.20623 -0.00438 0.00000 -0.18764 -0.18758 1.01864 D24 -2.42750 -0.00410 0.00000 -0.16739 -0.16541 -2.59291 D25 -0.41607 -0.00311 0.00000 -0.14436 -0.13926 -0.55533 D26 -2.07455 -0.00501 0.00000 -0.19877 -0.19899 -2.27354 D27 0.57491 -0.00473 0.00000 -0.17851 -0.17681 0.39809 D28 2.58634 -0.00374 0.00000 -0.15548 -0.15067 2.43567 D29 0.07656 0.00010 0.00000 -0.00485 -0.00453 0.07204 D30 -3.05826 0.00000 0.00000 -0.00924 -0.00889 -3.06715 D31 -3.12846 0.00015 0.00000 0.00156 0.00140 -3.12706 D32 0.01990 0.00006 0.00000 -0.00284 -0.00297 0.01694 D33 0.00654 0.00002 0.00000 0.00135 0.00175 0.00829 D34 -3.13570 -0.00004 0.00000 -0.00129 -0.00137 -3.13707 D35 3.14159 0.00012 0.00000 0.00563 0.00598 -3.13562 D36 -0.00065 0.00006 0.00000 0.00298 0.00286 0.00221 D37 0.38395 0.00334 0.00000 0.14715 0.14835 0.53229 D38 -1.72056 0.00099 0.00000 0.08456 0.08517 -1.63539 D39 2.07775 0.00201 0.00000 0.10080 0.10118 2.17893 D40 -1.76806 0.00258 0.00000 0.12462 0.12513 -1.64293 D41 2.41062 0.00023 0.00000 0.06202 0.06195 2.47257 D42 -0.07425 0.00124 0.00000 0.07827 0.07796 0.00371 D43 2.54226 0.00352 0.00000 0.15149 0.15178 2.69403 D44 0.43775 0.00117 0.00000 0.08889 0.08860 0.52635 D45 -2.04712 0.00219 0.00000 0.10514 0.10461 -1.94251 D46 -0.35986 -0.00332 0.00000 -0.14516 -0.14671 -0.50657 D47 1.55973 -0.00129 0.00000 -0.08984 -0.09047 1.46926 D48 -2.07513 -0.00330 0.00000 -0.15194 -0.15213 -2.22726 D49 1.83796 -0.00183 0.00000 -0.09512 -0.09680 1.74116 D50 -2.52564 0.00020 0.00000 -0.03981 -0.04056 -2.56620 D51 0.12268 -0.00181 0.00000 -0.10190 -0.10222 0.02046 D52 -2.53287 -0.00385 0.00000 -0.15715 -0.15698 -2.68984 D53 -0.61328 -0.00183 0.00000 -0.10184 -0.10074 -0.71402 D54 2.03504 -0.00383 0.00000 -0.16393 -0.16240 1.87265 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.540333 0.001800 NO RMS Displacement 0.122251 0.001200 NO Predicted change in Energy=-1.410904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105635 1.416313 0.039739 2 6 0 0.818080 0.781335 -0.287729 3 6 0 0.777853 -0.676460 -0.296392 4 6 0 2.006324 -1.389320 0.069721 5 6 0 3.175217 -0.747848 0.302743 6 6 0 3.227245 0.701173 0.282293 7 1 0 2.124424 2.507112 0.040999 8 1 0 1.951269 -2.478822 0.095647 9 1 0 4.097391 -1.290367 0.507058 10 1 0 4.186606 1.181414 0.470101 11 6 0 -0.365961 -1.425767 -0.456641 12 1 0 -1.033682 -1.374967 -1.311469 13 6 0 -0.273997 1.594399 -0.386995 14 1 0 -1.109112 1.515015 -1.063311 15 1 0 -0.243483 2.552873 0.127235 16 1 0 -0.403637 -2.393257 0.047166 17 16 0 -1.958032 -0.105897 0.512435 18 8 0 -2.240354 -0.363830 1.881128 19 8 0 -2.882429 -0.003481 -0.574419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472492 0.000000 3 C 2.501138 1.458375 0.000000 4 C 2.807550 2.500287 1.466748 0.000000 5 C 2.428327 2.871089 2.472127 1.353549 0.000000 6 C 1.352133 2.476979 2.869192 2.430225 1.450099 7 H 1.090961 2.189270 3.473070 3.898327 3.430370 8 H 3.898594 3.472710 2.186117 1.091201 2.130073 9 H 3.392875 3.959484 3.470122 2.138601 1.089255 10 H 2.137950 3.475822 3.957121 3.394496 2.184713 11 C 3.799026 2.510335 1.376754 2.430251 3.684587 12 H 4.412746 3.021043 2.190880 3.339091 4.551240 13 C 2.424143 1.365123 2.504276 3.782993 4.225984 14 H 3.400157 2.203153 2.991883 4.407365 5.034097 15 H 2.611088 2.106528 3.413382 4.539364 4.755321 16 H 4.561725 3.418008 2.112190 2.610807 3.947263 17 S 4.365084 3.022291 2.909435 4.190381 5.177482 18 O 5.044526 3.920378 3.734823 4.729386 5.653952 19 O 5.222432 3.793665 3.732005 5.122048 6.165920 6 7 8 9 10 6 C 0.000000 7 H 2.129754 0.000000 8 H 3.431519 4.989239 0.000000 9 H 2.184927 4.304725 2.487474 0.000000 10 H 1.089164 2.488815 4.305146 2.473667 0.000000 11 C 4.240403 4.681580 2.604515 4.568212 5.327486 12 H 5.000593 5.183950 3.479713 5.444456 6.079514 13 C 3.674846 2.601662 4.666464 5.313214 4.560938 14 H 4.612698 3.558021 5.163318 6.119143 5.523340 15 H 3.936850 2.369919 5.489617 5.810159 4.650178 16 H 4.776409 5.514050 2.356958 4.656943 5.833308 17 S 5.252754 4.869960 4.592072 6.170182 6.278180 18 O 5.795269 5.538923 5.023030 6.550843 6.759038 19 O 6.209557 5.634748 5.471831 7.179384 7.243360 11 12 13 14 15 11 C 0.000000 12 H 1.085892 0.000000 13 C 3.022369 3.201392 0.000000 14 H 3.093303 2.901597 1.077554 0.000000 15 H 4.023119 4.257019 1.088134 1.801073 0.000000 16 H 1.091457 1.811011 4.013316 4.123766 4.949370 17 S 2.283825 2.406571 2.556551 2.414745 3.187023 18 O 3.179028 3.559652 3.584076 3.671442 3.945984 19 O 2.892988 2.417039 3.064680 2.385267 3.740495 16 17 18 19 16 H 0.000000 17 S 2.804396 0.000000 18 O 3.294771 1.421111 0.000000 19 O 3.498829 1.430471 2.563556 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 2.097374 1.357814 0.130247 2 6 0 0.804560 0.815646 -0.320217 3 6 0 0.704935 -0.631753 -0.468438 4 6 0 1.881254 -1.431100 -0.109734 5 6 0 3.061099 -0.868312 0.241453 6 6 0 3.173723 0.572497 0.360495 7 1 0 2.160918 2.441836 0.235391 8 1 0 1.780098 -2.514665 -0.189556 9 1 0 3.947664 -1.469222 0.439913 10 1 0 4.140359 0.988721 0.640943 11 6 0 -0.458293 -1.309659 -0.756182 12 1 0 -1.075759 -1.149673 -1.634990 13 6 0 -0.246111 1.683813 -0.397269 14 1 0 -1.045667 1.705576 -1.119320 15 1 0 -0.204279 2.588439 0.206003 16 1 0 -0.563146 -2.316664 -0.348475 17 16 0 -2.045191 -0.012730 0.251581 18 8 0 -2.412087 -0.382323 1.573830 19 8 0 -2.903960 0.231780 -0.865997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1431191 0.6134213 0.5537596 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 332.1502950158 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.010063 -0.007351 -0.004794 Ang= -1.53 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) = 0.211017203675E-01 A.U. after 18 cycles NFock= 17 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 -0.002766167 -0.001783237 0.002577521 2 6 0.006907084 -0.003597350 -0.000062352 3 6 0.005792954 0.003072489 0.000082918 4 6 -0.001997811 0.001941588 0.002624733 5 6 -0.000494364 0.002432757 -0.000099767 6 6 -0.000637622 -0.002570712 0.000251733 7 1 -0.000086032 -0.000197392 -0.000299755 8 1 -0.000129314 0.000211030 0.000080737 9 1 -0.000098200 0.000163013 0.000183310 10 1 -0.000088413 -0.000151041 0.000049813 11 6 -0.004068531 -0.001192948 0.000428024 12 1 -0.000446842 0.004000548 0.000163503 13 6 -0.005337695 -0.001382354 0.003324226 14 1 0.000111485 -0.003123687 -0.001436100 15 1 -0.001227150 0.002919456 -0.005353367 16 1 -0.000812807 -0.002314373 -0.005116579 17 16 0.006578425 0.001230372 0.000178321 18 8 0.001870360 -0.000174397 0.000598318 19 8 -0.003069358 0.000516235 0.001824763 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907084 RMS 0.002546499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003971900 RMS 0.001574270 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06592 0.00205 0.00434 0.00898 0.01118 Eigenvalues --- 0.01133 0.01249 0.01574 0.01751 0.02218 Eigenvalues --- 0.02274 0.02643 0.02727 0.02822 0.02963 Eigenvalues --- 0.03412 0.03517 0.03608 0.04320 0.04463 Eigenvalues --- 0.04928 0.05126 0.05257 0.06298 0.08620 Eigenvalues --- 0.10463 0.10903 0.11024 0.11261 0.11875 Eigenvalues --- 0.15013 0.15301 0.16229 0.22930 0.25704 Eigenvalues --- 0.25767 0.26190 0.26500 0.27085 0.27111 Eigenvalues --- 0.27769 0.28120 0.38586 0.39855 0.46894 Eigenvalues --- 0.49977 0.51305 0.52132 0.53417 0.54327 Eigenvalues --- 0.68227 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 0.62141 0.56273 0.22212 0.20768 -0.17905 D26 D23 A29 A23 D53 1 -0.16798 -0.15349 -0.14420 -0.10511 -0.09257 RFO step: Lambda0=6.771144519D-05 Lambda=-1.20725302D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14055530 RMS(Int)= 0.00854397 Iteration 2 RMS(Cart)= 0.01120693 RMS(Int)= 0.00236212 Iteration 3 RMS(Cart)= 0.00004783 RMS(Int)= 0.00236194 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00236194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78261 -0.00313 0.00000 -0.00689 -0.00742 2.77518 R2 2.55516 -0.00062 0.00000 0.00219 0.00245 2.55761 R3 2.06162 -0.00020 0.00000 -0.00053 -0.00053 2.06109 R4 2.75593 -0.00353 0.00000 -0.00673 -0.00855 2.74738 R5 2.57971 0.00397 0.00000 0.01435 0.01309 2.59280 R6 2.77175 -0.00250 0.00000 -0.00619 -0.00646 2.76530 R7 2.60169 0.00341 0.00000 0.00407 0.00436 2.60605 R8 2.55784 -0.00086 0.00000 0.00136 0.00195 2.55979 R9 2.06207 -0.00020 0.00000 -0.00066 -0.00066 2.06141 R10 2.74029 -0.00310 0.00000 -0.00215 -0.00130 2.73899 R11 2.05839 -0.00013 0.00000 -0.00004 -0.00004 2.05835 R12 2.05822 -0.00014 0.00000 0.00018 0.00018 2.05841 R13 2.05204 0.00033 0.00000 0.00162 0.00162 2.05366 R14 2.06256 -0.00028 0.00000 -0.00395 -0.00395 2.05861 R15 4.31580 -0.00195 0.00000 0.03389 0.03308 4.34888 R16 2.03628 0.00105 0.00000 0.00695 0.00695 2.04324 R17 2.05628 0.00001 0.00000 0.00178 0.00178 2.05805 R18 4.83118 -0.00380 0.00000 -0.18595 -0.18406 4.64712 R19 2.68551 0.00024 0.00000 0.00361 0.00361 2.68912 R20 2.70320 0.00063 0.00000 0.00668 0.00668 2.70988 A1 2.13785 -0.00004 0.00000 -0.00483 -0.00618 2.13167 A2 2.03362 -0.00014 0.00000 0.00394 0.00457 2.03820 A3 2.11102 0.00018 0.00000 0.00126 0.00195 2.11296 A4 2.04485 0.00034 0.00000 0.00240 0.00402 2.04887 A5 2.04749 -0.00021 0.00000 0.01314 0.01781 2.06530 A6 2.18079 -0.00019 0.00000 -0.01477 -0.02134 2.15945 A7 2.05018 0.00018 0.00000 0.00609 0.00612 2.05630 A8 2.17444 -0.00036 0.00000 -0.02707 -0.03209 2.14236 A9 2.04921 0.00012 0.00000 0.02085 0.02571 2.07492 A10 2.13640 -0.00003 0.00000 -0.00574 -0.00666 2.12975 A11 2.03636 -0.00010 0.00000 0.00363 0.00402 2.04038 A12 2.10908 0.00014 0.00000 0.00295 0.00333 2.11240 A13 2.09685 -0.00027 0.00000 0.00120 0.00151 2.09836 A14 2.12629 0.00025 0.00000 -0.00034 -0.00050 2.12578 A15 2.06005 0.00002 0.00000 -0.00085 -0.00101 2.05904 A16 2.09587 -0.00018 0.00000 0.00274 0.00269 2.09856 A17 2.12749 0.00019 0.00000 -0.00143 -0.00140 2.12608 A18 2.05983 -0.00002 0.00000 -0.00132 -0.00130 2.05853 A19 2.18589 0.00019 0.00000 0.00863 0.00973 2.19562 A20 2.04586 0.00028 0.00000 0.02269 0.02311 2.06897 A21 1.78773 -0.00183 0.00000 -0.10129 -0.10713 1.68060 A22 1.96450 -0.00044 0.00000 -0.01654 -0.01784 1.94666 A23 1.44883 0.00093 0.00000 0.04611 0.04491 1.49374 A24 1.86748 0.00101 0.00000 0.02978 0.03648 1.90397 A25 2.24178 -0.00010 0.00000 0.01329 0.01232 2.25410 A26 2.05763 0.00027 0.00000 0.00584 0.00797 2.06560 A27 1.67625 -0.00135 0.00000 -0.04375 -0.05224 1.62401 A28 1.96409 -0.00038 0.00000 -0.03276 -0.03533 1.92876 A29 1.22527 0.00152 0.00000 0.10365 0.10698 1.33225 A30 2.02421 0.00100 0.00000 0.01195 0.01532 2.03953 A31 1.34476 0.00090 0.00000 0.00596 -0.00294 1.34182 A32 2.02892 0.00063 0.00000 0.02728 0.03046 2.05938 A33 1.74108 -0.00016 0.00000 0.01616 0.01675 1.75784 A34 2.20236 0.00070 0.00000 0.01286 0.01545 2.21781 A35 1.68178 -0.00069 0.00000 -0.00723 -0.00702 1.67476 A36 2.23493 -0.00076 0.00000 -0.03437 -0.03606 2.19887 D1 0.03747 -0.00012 0.00000 -0.02002 -0.02031 0.01716 D2 3.03479 -0.00050 0.00000 -0.01584 -0.01864 3.01615 D3 3.13927 -0.00003 0.00000 -0.00938 -0.00904 3.13023 D4 -0.14659 -0.00041 0.00000 -0.00520 -0.00737 -0.15397 D5 -0.06329 0.00011 0.00000 0.01815 0.01753 -0.04576 D6 3.08222 0.00014 0.00000 0.01921 0.01935 3.10157 D7 3.11982 0.00002 0.00000 0.00699 0.00574 3.12557 D8 -0.01785 0.00004 0.00000 0.00806 0.00756 -0.01029 D9 0.03890 0.00004 0.00000 0.00385 0.00515 0.04405 D10 3.02983 -0.00046 0.00000 0.00477 0.00552 3.03534 D11 -2.94620 0.00045 0.00000 -0.00340 -0.00036 -2.94656 D12 0.04472 -0.00005 0.00000 -0.00248 0.00001 0.04473 D13 2.51509 0.00181 0.00000 0.05998 0.06263 2.57773 D14 -0.39729 0.00310 0.00000 0.14247 0.14234 -0.25496 D15 -2.55575 0.00270 0.00000 0.15590 0.15624 -2.39951 D16 -0.78321 0.00145 0.00000 0.06636 0.06703 -0.71618 D17 2.58759 0.00274 0.00000 0.14885 0.14673 2.73432 D18 0.42913 0.00234 0.00000 0.16227 0.16063 0.58977 D19 -0.09441 0.00006 0.00000 0.01474 0.01334 -0.08107 D20 3.10244 -0.00023 0.00000 -0.00267 -0.00347 3.09897 D21 -3.09635 0.00057 0.00000 0.01803 0.01801 -3.07834 D22 0.10050 0.00028 0.00000 0.00062 0.00121 0.10171 D23 1.01864 -0.00245 0.00000 -0.16315 -0.16230 0.85635 D24 -2.59291 -0.00250 0.00000 -0.12943 -0.12586 -2.71877 D25 -0.55533 -0.00236 0.00000 -0.15082 -0.14314 -0.69848 D26 -2.27354 -0.00295 0.00000 -0.16339 -0.16354 -2.43708 D27 0.39809 -0.00299 0.00000 -0.12967 -0.12710 0.27100 D28 2.43567 -0.00286 0.00000 -0.15106 -0.14438 2.29129 D29 0.07204 -0.00011 0.00000 -0.01779 -0.01723 0.05481 D30 -3.06715 -0.00023 0.00000 -0.02251 -0.02200 -3.08915 D31 -3.12706 0.00018 0.00000 0.00034 0.00026 -3.12680 D32 0.01694 0.00007 0.00000 -0.00438 -0.00451 0.01242 D33 0.00829 0.00001 0.00000 0.00098 0.00149 0.00978 D34 -3.13707 -0.00002 0.00000 -0.00005 -0.00026 -3.13733 D35 -3.13562 0.00011 0.00000 0.00553 0.00608 -3.12954 D36 0.00221 0.00009 0.00000 0.00450 0.00433 0.00654 D37 0.53229 0.00279 0.00000 0.17413 0.17478 0.70708 D38 -1.63539 0.00158 0.00000 0.15560 0.15651 -1.47889 D39 2.17893 0.00225 0.00000 0.16404 0.16333 2.34226 D40 -1.64293 0.00243 0.00000 0.15718 0.15835 -1.48458 D41 2.47257 0.00122 0.00000 0.13864 0.14007 2.61264 D42 0.00371 0.00189 0.00000 0.14709 0.14689 0.15060 D43 2.69403 0.00265 0.00000 0.16189 0.16242 2.85646 D44 0.52635 0.00143 0.00000 0.14335 0.14415 0.67050 D45 -1.94251 0.00211 0.00000 0.15180 0.15097 -1.79155 D46 -0.50657 -0.00284 0.00000 -0.17883 -0.17872 -0.68529 D47 1.46926 -0.00139 0.00000 -0.14001 -0.14152 1.32774 D48 -2.22726 -0.00290 0.00000 -0.19748 -0.19727 -2.42453 D49 1.74116 -0.00268 0.00000 -0.16398 -0.16410 1.57705 D50 -2.56620 -0.00123 0.00000 -0.12516 -0.12690 -2.69310 D51 0.02046 -0.00273 0.00000 -0.18263 -0.18265 -0.16219 D52 -2.68984 -0.00273 0.00000 -0.16222 -0.16062 -2.85046 D53 -0.71402 -0.00128 0.00000 -0.12340 -0.12341 -0.83743 D54 1.87265 -0.00279 0.00000 -0.18087 -0.17917 1.69348 Item Value Threshold Converged? Maximum Force 0.003972 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.718125 0.001800 NO RMS Displacement 0.143949 0.001200 NO Predicted change in Energy=-1.059858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060075 1.407967 0.055949 2 6 0 0.804196 0.758715 -0.341439 3 6 0 0.779965 -0.694790 -0.361969 4 6 0 1.985796 -1.403990 0.067388 5 6 0 3.128535 -0.750212 0.386153 6 6 0 3.167853 0.698619 0.374427 7 1 0 2.070463 2.498600 0.057329 8 1 0 1.937619 -2.493631 0.085235 9 1 0 4.038086 -1.283823 0.658918 10 1 0 4.107122 1.185882 0.632961 11 6 0 -0.369967 -1.418459 -0.598135 12 1 0 -1.068642 -1.253409 -1.414001 13 6 0 -0.311034 1.541578 -0.502397 14 1 0 -1.138834 1.418009 -1.186901 15 1 0 -0.293411 2.554981 -0.103915 16 1 0 -0.429746 -2.438590 -0.220667 17 16 0 -1.771515 -0.075284 0.637851 18 8 0 -1.860339 -0.312172 2.038204 19 8 0 -2.876866 0.059627 -0.265681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468563 0.000000 3 C 2.496983 1.453852 0.000000 4 C 2.812961 2.498122 1.463332 0.000000 5 C 2.430715 2.865101 2.465469 1.354581 0.000000 6 C 1.353430 2.470415 2.861097 2.431563 1.449412 7 H 1.090683 2.188526 3.469716 3.903521 3.432553 8 H 3.903629 3.470512 2.185402 1.090852 2.132685 9 H 3.394382 3.953571 3.464755 2.139216 1.089231 10 H 2.138380 3.470051 3.949277 3.395193 2.183348 11 C 3.784391 2.486893 1.379063 2.448009 3.695253 12 H 4.362631 2.950687 2.199131 3.398055 4.594568 13 C 2.439623 1.372049 2.492256 3.778420 4.227583 14 H 3.431880 2.219198 2.970896 4.393203 5.038464 15 H 2.622994 2.118426 3.432162 4.571387 4.782696 16 H 4.590394 3.429279 2.127017 2.643522 3.984998 17 S 4.149666 2.879037 2.809533 4.025950 4.952714 18 O 4.717824 3.729510 3.588653 4.457458 5.273520 19 O 5.127851 3.747623 3.735081 5.089065 6.094716 6 7 8 9 10 6 C 0.000000 7 H 2.131841 0.000000 8 H 3.433304 4.994076 0.000000 9 H 2.183648 4.305830 2.490926 0.000000 10 H 1.089262 2.490495 4.306457 2.470806 0.000000 11 C 4.236044 4.661403 2.635895 4.585765 5.323770 12 H 4.995676 5.108460 3.580986 5.511496 6.076902 13 C 3.685384 2.626920 4.656680 5.314733 4.575551 14 H 4.637113 3.607682 5.136519 6.124333 5.557503 15 H 3.956670 2.370038 5.522840 5.837825 4.667132 16 H 4.810294 5.541133 2.387681 4.697731 5.869297 17 S 5.006564 4.660759 4.462226 5.934010 6.012399 18 O 5.391898 5.222595 4.795554 6.134978 6.311059 19 O 6.112011 5.525303 5.460909 7.104668 7.131066 11 12 13 14 15 11 C 0.000000 12 H 1.086750 0.000000 13 C 2.962171 3.035942 0.000000 14 H 2.997224 2.681973 1.081234 0.000000 15 H 4.004789 4.101359 1.089075 1.783340 0.000000 16 H 1.089368 1.799135 3.991892 4.038535 4.996795 17 S 2.301330 2.468220 2.459149 2.441297 3.106976 18 O 3.224185 3.664756 3.505908 3.730335 3.906981 19 O 2.929130 2.512445 2.972491 2.390523 3.595441 16 17 18 19 16 H 0.000000 17 S 2.850020 0.000000 18 O 3.416248 1.423023 0.000000 19 O 3.497358 1.434005 2.545476 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980840 1.379487 0.123739 2 6 0 0.738714 0.810378 -0.414701 3 6 0 0.680390 -0.632997 -0.578871 4 6 0 1.837265 -1.416942 -0.144810 5 6 0 2.971881 -0.832295 0.308760 6 6 0 3.047288 0.609064 0.441403 7 1 0 2.017762 2.464106 0.232498 8 1 0 1.761392 -2.501258 -0.236790 9 1 0 3.847939 -1.417385 0.585555 10 1 0 3.978886 1.040093 0.805860 11 6 0 -0.468608 -1.294890 -0.957708 12 1 0 -1.107169 -1.030811 -1.796473 13 6 0 -0.343858 1.639043 -0.569205 14 1 0 -1.127019 1.607334 -1.314002 15 1 0 -0.328045 2.608462 -0.073162 16 1 0 -0.578299 -2.344233 -0.686470 17 16 0 -1.916094 -0.034129 0.311695 18 8 0 -2.103720 -0.401574 1.673597 19 8 0 -2.955206 0.220906 -0.643069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579769 0.6516167 0.5948180 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 334.3098925059 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000437 -0.011606 -0.007374 Ang= -1.58 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) = 0.114744232897E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-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 -0.002559854 -0.001517338 0.001439126 2 6 0.003445024 0.001411778 -0.001336367 3 6 0.002716537 -0.000715314 -0.001307732 4 6 -0.001712504 0.001364295 0.001255392 5 6 -0.000738708 0.002002857 0.000030154 6 6 -0.000636718 -0.002147303 0.000101620 7 1 -0.000080689 -0.000236191 -0.000204039 8 1 -0.000094694 0.000227087 -0.000102605 9 1 -0.000086720 0.000078643 0.000046176 10 1 -0.000049949 -0.000086647 -0.000069644 11 6 -0.002009452 0.001066873 0.003577961 12 1 0.000262608 0.004239340 0.001300328 13 6 -0.000744733 -0.001366943 0.004355977 14 1 0.001642284 -0.004392034 -0.001519266 15 1 -0.001275858 0.000608784 -0.002260571 16 1 -0.000487008 -0.000913367 -0.003187866 17 16 -0.001054955 0.000826092 -0.004933315 18 8 0.004056530 0.000043442 0.000795610 19 8 -0.000591141 -0.000494055 0.002019060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004933315 RMS 0.001882392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612131 RMS 0.001127918 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06528 0.00404 0.00448 0.00863 0.01119 Eigenvalues --- 0.01152 0.01256 0.01551 0.01751 0.02217 Eigenvalues --- 0.02282 0.02644 0.02730 0.02828 0.02963 Eigenvalues --- 0.03404 0.03555 0.03580 0.04328 0.04489 Eigenvalues --- 0.04923 0.05135 0.05261 0.06330 0.08640 Eigenvalues --- 0.10548 0.10701 0.10907 0.11267 0.11644 Eigenvalues --- 0.15014 0.15303 0.16229 0.22925 0.25703 Eigenvalues --- 0.25764 0.26183 0.26500 0.27068 0.27092 Eigenvalues --- 0.27769 0.28121 0.37948 0.39842 0.46602 Eigenvalues --- 0.49981 0.51305 0.52033 0.53419 0.54336 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 -0.62768 -0.55588 -0.22114 -0.20976 0.18079 D26 D23 A29 A23 D53 1 0.16483 0.15338 0.14370 0.09903 0.08964 RFO step: Lambda0=8.379101587D-05 Lambda=-7.00746667D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11397049 RMS(Int)= 0.00556166 Iteration 2 RMS(Cart)= 0.00680331 RMS(Int)= 0.00114140 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00114134 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77518 -0.00315 0.00000 -0.01277 -0.01296 2.76222 R2 2.55761 -0.00050 0.00000 0.00199 0.00218 2.55979 R3 2.06109 -0.00024 0.00000 -0.00121 -0.00121 2.05988 R4 2.74738 -0.00200 0.00000 0.00539 0.00439 2.75177 R5 2.59280 -0.00104 0.00000 -0.00803 -0.00841 2.58439 R6 2.76530 -0.00256 0.00000 -0.00950 -0.00967 2.75563 R7 2.60605 -0.00052 0.00000 -0.00611 -0.00637 2.59968 R8 2.55979 -0.00089 0.00000 0.00121 0.00141 2.56120 R9 2.06141 -0.00022 0.00000 -0.00125 -0.00125 2.06016 R10 2.73899 -0.00231 0.00000 -0.00403 -0.00365 2.73534 R11 2.05835 -0.00010 0.00000 0.00028 0.00028 2.05863 R12 2.05841 -0.00010 0.00000 0.00037 0.00037 2.05878 R13 2.05366 -0.00050 0.00000 0.00219 0.00219 2.05585 R14 2.05861 -0.00022 0.00000 -0.00310 -0.00310 2.05551 R15 4.34888 -0.00361 0.00000 -0.04979 -0.04925 4.29963 R16 2.04324 0.00021 0.00000 0.00713 0.00713 2.05037 R17 2.05805 -0.00028 0.00000 -0.00388 -0.00388 2.05417 R18 4.64712 -0.00295 0.00000 -0.06731 -0.06707 4.58005 R19 2.68912 0.00052 0.00000 0.00291 0.00291 2.69203 R20 2.70988 -0.00086 0.00000 -0.00121 -0.00121 2.70866 A1 2.13167 -0.00028 0.00000 -0.00733 -0.00787 2.12380 A2 2.03820 0.00000 0.00000 0.00394 0.00420 2.04240 A3 2.11296 0.00028 0.00000 0.00348 0.00375 2.11672 A4 2.04887 0.00031 0.00000 0.00466 0.00513 2.05400 A5 2.06530 0.00085 0.00000 0.03407 0.03640 2.10170 A6 2.15945 -0.00121 0.00000 -0.03847 -0.04138 2.11807 A7 2.05630 0.00033 0.00000 0.00347 0.00378 2.06008 A8 2.14236 -0.00058 0.00000 -0.03065 -0.03341 2.10894 A9 2.07492 0.00016 0.00000 0.02494 0.02716 2.10208 A10 2.12975 -0.00032 0.00000 -0.00692 -0.00744 2.12231 A11 2.04038 0.00002 0.00000 0.00373 0.00394 2.04432 A12 2.11240 0.00031 0.00000 0.00371 0.00393 2.11633 A13 2.09836 -0.00006 0.00000 0.00357 0.00361 2.10197 A14 2.12578 0.00007 0.00000 -0.00225 -0.00227 2.12351 A15 2.05904 0.00000 0.00000 -0.00133 -0.00136 2.05768 A16 2.09856 0.00003 0.00000 0.00404 0.00406 2.10262 A17 2.12608 0.00003 0.00000 -0.00264 -0.00265 2.12343 A18 2.05853 -0.00006 0.00000 -0.00139 -0.00140 2.05713 A19 2.19562 -0.00032 0.00000 -0.01440 -0.01554 2.18008 A20 2.06897 -0.00027 0.00000 0.01290 0.01400 2.08297 A21 1.68060 0.00066 0.00000 -0.04094 -0.04411 1.63649 A22 1.94666 0.00060 0.00000 0.00857 0.00869 1.95535 A23 1.49374 -0.00130 0.00000 -0.01882 -0.01949 1.47425 A24 1.90397 0.00053 0.00000 0.04431 0.04686 1.95082 A25 2.25410 -0.00126 0.00000 -0.03530 -0.03545 2.21865 A26 2.06560 0.00014 0.00000 0.02296 0.02333 2.08893 A27 1.62401 0.00074 0.00000 -0.03543 -0.03983 1.58418 A28 1.92876 0.00097 0.00000 0.00819 0.00830 1.93706 A29 1.33225 -0.00029 0.00000 0.05487 0.05585 1.38810 A30 2.03953 -0.00045 0.00000 -0.01479 -0.01149 2.02804 A31 1.34182 -0.00077 0.00000 -0.02289 -0.02742 1.31440 A32 2.05938 0.00043 0.00000 0.01813 0.01914 2.07852 A33 1.75784 -0.00028 0.00000 0.00830 0.00881 1.76664 A34 2.21781 -0.00066 0.00000 -0.04240 -0.04072 2.17710 A35 1.67476 0.00053 0.00000 0.04538 0.04599 1.72075 A36 2.19887 0.00034 0.00000 -0.00682 -0.00765 2.19122 D1 0.01716 0.00020 0.00000 -0.00261 -0.00229 0.01488 D2 3.01615 -0.00029 0.00000 -0.00396 -0.00474 3.01141 D3 3.13023 0.00012 0.00000 0.00123 0.00155 3.13178 D4 -0.15397 -0.00037 0.00000 -0.00011 -0.00091 -0.15487 D5 -0.04576 -0.00003 0.00000 0.01143 0.01107 -0.03469 D6 3.10157 -0.00007 0.00000 0.00963 0.00951 3.11108 D7 3.12557 0.00005 0.00000 0.00742 0.00707 3.13264 D8 -0.01029 0.00002 0.00000 0.00562 0.00552 -0.00477 D9 0.04405 -0.00024 0.00000 -0.01310 -0.01311 0.03094 D10 3.03534 -0.00088 0.00000 -0.02815 -0.02848 3.00686 D11 -2.94656 0.00009 0.00000 -0.01838 -0.01760 -2.96416 D12 0.04473 -0.00055 0.00000 -0.03343 -0.03297 0.01176 D13 2.57773 0.00081 0.00000 0.06595 0.06684 2.64456 D14 -0.25496 0.00126 0.00000 0.08137 0.08043 -0.17453 D15 -2.39951 0.00125 0.00000 0.11376 0.11219 -2.28733 D16 -0.71618 0.00043 0.00000 0.06883 0.06868 -0.64749 D17 2.73432 0.00089 0.00000 0.08425 0.08228 2.81660 D18 0.58977 0.00088 0.00000 0.11664 0.11404 0.70380 D19 -0.08107 0.00017 0.00000 0.02175 0.02135 -0.05973 D20 3.09897 -0.00009 0.00000 0.00610 0.00569 3.10466 D21 -3.07834 0.00085 0.00000 0.04106 0.04201 -3.03633 D22 0.10171 0.00059 0.00000 0.02541 0.02635 0.12806 D23 0.85635 -0.00164 0.00000 -0.13621 -0.13554 0.72081 D24 -2.71877 -0.00145 0.00000 -0.11336 -0.11196 -2.83072 D25 -0.69848 -0.00048 0.00000 -0.08205 -0.07956 -0.77804 D26 -2.43708 -0.00228 0.00000 -0.15325 -0.15336 -2.59043 D27 0.27100 -0.00209 0.00000 -0.13039 -0.12978 0.14122 D28 2.29129 -0.00112 0.00000 -0.09908 -0.09738 2.19391 D29 0.05481 -0.00002 0.00000 -0.01345 -0.01309 0.04172 D30 -3.08915 -0.00013 0.00000 -0.01780 -0.01768 -3.10683 D31 -3.12680 0.00024 0.00000 0.00282 0.00320 -3.12360 D32 0.01242 0.00013 0.00000 -0.00152 -0.00139 0.01103 D33 0.00978 -0.00006 0.00000 -0.00342 -0.00342 0.00636 D34 -3.13733 -0.00003 0.00000 -0.00169 -0.00193 -3.13926 D35 -3.12954 0.00004 0.00000 0.00076 0.00100 -3.12853 D36 0.00654 0.00008 0.00000 0.00249 0.00250 0.00904 D37 0.70708 0.00079 0.00000 0.11449 0.11461 0.82169 D38 -1.47889 0.00188 0.00000 0.17216 0.17322 -1.30566 D39 2.34226 0.00127 0.00000 0.15593 0.15587 2.49812 D40 -1.48458 0.00123 0.00000 0.12984 0.12918 -1.35541 D41 2.61264 0.00231 0.00000 0.18750 0.18778 2.80043 D42 0.15060 0.00171 0.00000 0.17127 0.17043 0.32103 D43 2.85646 0.00101 0.00000 0.12488 0.12456 2.98101 D44 0.67050 0.00209 0.00000 0.18255 0.18317 0.85366 D45 -1.79155 0.00149 0.00000 0.16632 0.16581 -1.62574 D46 -0.68529 -0.00119 0.00000 -0.12969 -0.13040 -0.81568 D47 1.32774 -0.00126 0.00000 -0.12774 -0.12832 1.19942 D48 -2.42453 -0.00073 0.00000 -0.12680 -0.12654 -2.55107 D49 1.57705 -0.00266 0.00000 -0.16395 -0.16427 1.41278 D50 -2.69310 -0.00274 0.00000 -0.16199 -0.16219 -2.85529 D51 -0.16219 -0.00220 0.00000 -0.16105 -0.16041 -0.32260 D52 -2.85046 -0.00165 0.00000 -0.12812 -0.12871 -2.97917 D53 -0.83743 -0.00173 0.00000 -0.12617 -0.12663 -0.96406 D54 1.69348 -0.00119 0.00000 -0.12523 -0.12485 1.56863 Item Value Threshold Converged? Maximum Force 0.003612 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.627030 0.001800 NO RMS Displacement 0.115510 0.001200 NO Predicted change in Energy=-5.458642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032529 1.408697 0.080391 2 6 0 0.805154 0.760281 -0.377527 3 6 0 0.779847 -0.695352 -0.408135 4 6 0 1.962475 -1.411276 0.055804 5 6 0 3.084357 -0.755264 0.440439 6 6 0 3.121005 0.691727 0.449269 7 1 0 2.042888 2.498647 0.090023 8 1 0 1.914555 -2.500403 0.059887 9 1 0 3.979323 -1.289725 0.756875 10 1 0 4.044953 1.175777 0.763811 11 6 0 -0.386147 -1.374831 -0.675137 12 1 0 -1.113440 -1.089763 -1.432318 13 6 0 -0.325998 1.496499 -0.598458 14 1 0 -1.123801 1.276482 -1.300129 15 1 0 -0.363041 2.535182 -0.280061 16 1 0 -0.461551 -2.427762 -0.412837 17 16 0 -1.638959 -0.069533 0.704534 18 8 0 -1.528529 -0.245856 2.113821 19 8 0 -2.866264 0.016090 -0.030940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461705 0.000000 3 C 2.496977 1.456175 0.000000 4 C 2.820951 2.498565 1.458217 0.000000 5 C 2.432838 2.856695 2.456508 1.355328 0.000000 6 C 1.354584 2.459971 2.853095 2.433028 1.447481 7 H 1.090041 2.184605 3.470600 3.910899 3.434440 8 H 3.910934 3.471911 2.182846 1.090188 2.135127 9 H 3.395455 3.945217 3.456468 2.138679 1.089378 10 H 2.138028 3.459998 3.941510 3.395708 2.180879 11 C 3.764154 2.463022 1.375691 2.460006 3.697671 12 H 4.292751 2.866400 2.188389 3.432074 4.608753 13 C 2.455849 1.367601 2.462382 3.757702 4.216664 14 H 3.447570 2.199665 2.882301 4.311345 4.986598 15 H 2.671639 2.127076 3.429132 4.592969 4.819824 16 H 4.602405 3.430657 2.131275 2.669976 4.012330 17 S 4.006812 2.798774 2.735014 3.897622 4.780134 18 O 4.421936 3.558820 3.448319 4.216722 4.933398 19 O 5.094107 3.762081 3.733972 5.036032 6.018892 6 7 8 9 10 6 C 0.000000 7 H 2.134562 0.000000 8 H 3.434652 5.000788 0.000000 9 H 2.181165 4.306533 2.492950 0.000000 10 H 1.089459 2.492437 4.306786 2.466384 0.000000 11 C 4.223159 4.635678 2.664658 4.595131 5.311386 12 H 4.964333 5.015636 3.658598 5.546962 6.046873 13 C 3.691506 2.662691 4.629117 5.304315 4.589537 14 H 4.628251 3.667986 5.034492 6.071125 5.566508 15 H 4.008595 2.434500 5.537159 5.878884 4.729489 16 H 4.827954 5.549287 2.423762 4.731249 5.888851 17 S 4.827208 4.530912 4.353408 5.749495 5.819035 18 O 5.026725 4.937921 4.599614 5.767789 5.908237 19 O 6.044375 5.502498 5.403445 7.013406 7.052760 11 12 13 14 15 11 C 0.000000 12 H 1.087907 0.000000 13 C 2.872983 2.829158 0.000000 14 H 2.822093 2.369957 1.085006 0.000000 15 H 3.929990 3.876986 1.087019 1.789865 0.000000 16 H 1.087727 1.804035 3.930986 3.866172 4.965697 17 S 2.275266 2.425526 2.423656 2.468971 3.062994 18 O 3.218370 3.668730 3.440688 3.759836 3.850091 19 O 2.915584 2.501831 2.994434 2.497119 3.560057 16 17 18 19 16 H 0.000000 17 S 2.862875 0.000000 18 O 3.504733 1.424561 0.000000 19 O 3.449768 1.433363 2.541289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908708 1.388454 0.108866 2 6 0 0.702567 0.816537 -0.486716 3 6 0 0.649174 -0.629408 -0.650545 4 6 0 1.781907 -1.415269 -0.175431 5 6 0 2.888031 -0.826439 0.340983 6 6 0 2.954057 0.612530 0.483146 7 1 0 1.941034 2.472560 0.217763 8 1 0 1.711189 -2.498765 -0.273131 9 1 0 3.747777 -1.410778 0.666758 10 1 0 3.864012 1.041691 0.901144 11 6 0 -0.509538 -1.250871 -1.055139 12 1 0 -1.176877 -0.880186 -1.830246 13 6 0 -0.395136 1.599623 -0.715093 14 1 0 -1.147125 1.464368 -1.485454 15 1 0 -0.432418 2.606518 -0.307192 16 1 0 -0.624697 -2.320537 -0.894817 17 16 0 -1.826980 -0.040141 0.350320 18 8 0 -1.817552 -0.343919 1.742083 19 8 0 -2.998677 0.143475 -0.454628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0159677 0.6824305 0.6315075 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 336.4786154298 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.006266 -0.012086 -0.003214 Ang= 1.60 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) = 0.665678971092E-02 A.U. after 17 cycles NFock= 16 Conv=0.96D-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 -0.001311753 -0.000503102 0.000720513 2 6 0.007338112 -0.003646854 -0.001117954 3 6 0.006447572 0.001757550 -0.000744616 4 6 -0.000689557 0.000615124 0.000221915 5 6 -0.000228411 0.000716775 0.000391350 6 6 -0.000085446 -0.000746761 -0.000079048 7 1 -0.000067592 -0.000011932 -0.000000772 8 1 0.000085961 0.000007532 -0.000265140 9 1 0.000013397 0.000004449 -0.000003223 10 1 0.000012810 -0.000009854 -0.000006544 11 6 -0.003048228 -0.001832023 0.002849950 12 1 0.001155759 0.000441490 -0.001291619 13 6 -0.005848930 0.002825889 0.003405351 14 1 0.001482458 -0.002115414 -0.000262793 15 1 -0.001062596 0.000229916 -0.001065233 16 1 -0.001392819 -0.000260699 -0.001584463 17 16 -0.006964238 0.002410735 -0.002004017 18 8 0.004604167 0.000121874 -0.000252200 19 8 -0.000440668 -0.000004692 0.001088544 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338112 RMS 0.002258332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234701 RMS 0.001054688 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06489 0.00224 0.00458 0.00984 0.01127 Eigenvalues --- 0.01164 0.01260 0.01659 0.01744 0.02223 Eigenvalues --- 0.02389 0.02645 0.02728 0.02825 0.02964 Eigenvalues --- 0.03394 0.03496 0.03621 0.04330 0.04486 Eigenvalues --- 0.04916 0.05126 0.05296 0.06326 0.08639 Eigenvalues --- 0.10287 0.10601 0.10906 0.11270 0.11551 Eigenvalues --- 0.15006 0.15307 0.16191 0.22914 0.25703 Eigenvalues --- 0.25761 0.26175 0.26500 0.27040 0.27101 Eigenvalues --- 0.27769 0.28122 0.37412 0.39967 0.46391 Eigenvalues --- 0.49981 0.51305 0.51941 0.53432 0.54340 Eigenvalues --- 0.68119 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 -0.62762 -0.55733 -0.21943 -0.21031 0.17908 D26 D23 A29 A23 D53 1 0.16244 0.15263 0.14417 0.09311 0.08636 RFO step: Lambda0=1.299190946D-05 Lambda=-4.72310282D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.08168295 RMS(Int)= 0.00413786 Iteration 2 RMS(Cart)= 0.00425887 RMS(Int)= 0.00097005 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00096997 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76222 -0.00123 0.00000 -0.01718 -0.01734 2.74488 R2 2.55979 -0.00007 0.00000 0.00795 0.00789 2.56768 R3 2.05988 -0.00001 0.00000 -0.00063 -0.00063 2.05925 R4 2.75177 -0.00152 0.00000 -0.00296 -0.00299 2.74878 R5 2.58439 0.00623 0.00000 0.03128 0.03044 2.61483 R6 2.75563 -0.00086 0.00000 -0.01452 -0.01447 2.74116 R7 2.59968 0.00508 0.00000 0.01710 0.01804 2.61772 R8 2.56120 -0.00009 0.00000 0.00757 0.00774 2.56894 R9 2.06016 -0.00001 0.00000 -0.00080 -0.00080 2.05936 R10 2.73534 -0.00075 0.00000 -0.00978 -0.00966 2.72568 R11 2.05863 0.00001 0.00000 0.00018 0.00018 2.05880 R12 2.05878 0.00000 0.00000 0.00010 0.00010 2.05888 R13 2.05585 0.00024 0.00000 -0.00330 -0.00330 2.05255 R14 2.05551 -0.00003 0.00000 -0.00917 -0.00917 2.04634 R15 4.29963 0.00184 0.00000 0.17594 0.17498 4.47461 R16 2.05037 -0.00049 0.00000 0.00260 0.00260 2.05297 R17 2.05417 -0.00006 0.00000 -0.00441 -0.00441 2.04976 R18 4.58005 -0.00154 0.00000 -0.15000 -0.14914 4.43091 R19 2.69203 0.00009 0.00000 -0.00016 -0.00016 2.69187 R20 2.70866 -0.00018 0.00000 -0.00484 -0.00484 2.70382 A1 2.12380 -0.00015 0.00000 -0.00644 -0.00679 2.11701 A2 2.04240 0.00001 0.00000 0.00699 0.00715 2.04955 A3 2.11672 0.00015 0.00000 -0.00042 -0.00024 2.11648 A4 2.05400 0.00040 0.00000 0.00610 0.00684 2.06084 A5 2.10170 0.00006 0.00000 0.00801 0.00861 2.11031 A6 2.11807 -0.00057 0.00000 -0.01599 -0.01745 2.10061 A7 2.06008 0.00007 0.00000 0.00352 0.00293 2.06301 A8 2.10894 -0.00089 0.00000 -0.02421 -0.02415 2.08479 A9 2.10208 0.00072 0.00000 0.01804 0.01852 2.12060 A10 2.12231 -0.00011 0.00000 -0.00561 -0.00558 2.11672 A11 2.04432 0.00004 0.00000 0.00486 0.00484 2.04916 A12 2.11633 0.00007 0.00000 0.00087 0.00084 2.11717 A13 2.10197 -0.00010 0.00000 0.00166 0.00180 2.10377 A14 2.12351 0.00006 0.00000 -0.00372 -0.00379 2.11972 A15 2.05768 0.00004 0.00000 0.00207 0.00200 2.05968 A16 2.10262 -0.00012 0.00000 0.00155 0.00145 2.10407 A17 2.12343 0.00007 0.00000 -0.00378 -0.00373 2.11970 A18 2.05713 0.00005 0.00000 0.00222 0.00227 2.05939 A19 2.18008 -0.00009 0.00000 -0.01083 -0.01093 2.16915 A20 2.08297 -0.00009 0.00000 0.02440 0.02366 2.10663 A21 1.63649 0.00088 0.00000 -0.03583 -0.03494 1.60155 A22 1.95535 -0.00023 0.00000 -0.00032 -0.00023 1.95512 A23 1.47425 -0.00014 0.00000 0.00823 0.00695 1.48121 A24 1.95082 0.00022 0.00000 -0.00878 -0.00801 1.94281 A25 2.21865 -0.00074 0.00000 -0.04140 -0.04366 2.17499 A26 2.08893 0.00005 0.00000 0.01336 0.01424 2.10317 A27 1.58418 0.00122 0.00000 0.01970 0.01946 1.60363 A28 1.93706 0.00056 0.00000 0.01631 0.01680 1.95386 A29 1.38810 -0.00082 0.00000 0.04946 0.05301 1.44111 A30 2.02804 -0.00039 0.00000 -0.04811 -0.04914 1.97890 A31 1.31440 0.00029 0.00000 -0.02072 -0.02349 1.29091 A32 2.07852 -0.00139 0.00000 -0.04477 -0.04935 2.02916 A33 1.76664 0.00081 0.00000 0.06606 0.06681 1.83345 A34 2.17710 -0.00160 0.00000 -0.08780 -0.08957 2.08752 A35 1.72075 0.00068 0.00000 0.07821 0.07847 1.79922 A36 2.19122 0.00108 0.00000 0.01285 0.01460 2.20582 D1 0.01488 0.00017 0.00000 0.00505 0.00454 0.01942 D2 3.01141 -0.00067 0.00000 -0.01077 -0.01163 2.99978 D3 3.13178 0.00025 0.00000 0.01141 0.01129 -3.14012 D4 -0.15487 -0.00059 0.00000 -0.00441 -0.00488 -0.15976 D5 -0.03469 -0.00018 0.00000 0.00319 0.00317 -0.03152 D6 3.11108 -0.00003 0.00000 0.00644 0.00663 3.11771 D7 3.13264 -0.00026 0.00000 -0.00354 -0.00393 3.12871 D8 -0.00477 -0.00011 0.00000 -0.00029 -0.00047 -0.00525 D9 0.03094 -0.00004 0.00000 -0.01484 -0.01417 0.01677 D10 3.00686 -0.00063 0.00000 -0.03100 -0.02957 2.97729 D11 -2.96416 0.00076 0.00000 -0.00099 -0.00037 -2.96453 D12 0.01176 0.00016 0.00000 -0.01716 -0.01577 -0.00401 D13 2.64456 0.00036 0.00000 0.00977 0.01109 2.65566 D14 -0.17453 0.00075 0.00000 0.05396 0.05453 -0.12000 D15 -2.28733 0.00038 0.00000 0.09391 0.09563 -2.19170 D16 -0.64749 -0.00043 0.00000 -0.00469 -0.00333 -0.65083 D17 2.81660 -0.00004 0.00000 0.03950 0.04010 2.85670 D18 0.70380 -0.00041 0.00000 0.07945 0.08120 0.78500 D19 -0.05973 -0.00007 0.00000 0.01792 0.01740 -0.04233 D20 3.10466 -0.00007 0.00000 0.01212 0.01197 3.11662 D21 -3.03633 0.00068 0.00000 0.03819 0.03738 -2.99895 D22 0.12806 0.00068 0.00000 0.03239 0.03195 0.16000 D23 0.72081 0.00137 0.00000 -0.00805 -0.00774 0.71307 D24 -2.83072 0.00010 0.00000 0.03254 0.03273 -2.79800 D25 -0.77804 0.00092 0.00000 0.00698 0.00778 -0.77026 D26 -2.59043 0.00069 0.00000 -0.02610 -0.02532 -2.61576 D27 0.14122 -0.00058 0.00000 0.01448 0.01515 0.15637 D28 2.19391 0.00025 0.00000 -0.01107 -0.00980 2.18411 D29 0.04172 0.00006 0.00000 -0.01003 -0.01003 0.03169 D30 -3.10683 0.00003 0.00000 -0.00981 -0.00961 -3.11644 D31 -3.12360 0.00006 0.00000 -0.00395 -0.00434 -3.12794 D32 0.01103 0.00003 0.00000 -0.00373 -0.00392 0.00711 D33 0.00636 0.00006 0.00000 -0.00080 -0.00049 0.00586 D34 -3.13926 -0.00008 0.00000 -0.00394 -0.00385 3.14008 D35 -3.12853 0.00009 0.00000 -0.00098 -0.00088 -3.12941 D36 0.00904 -0.00005 0.00000 -0.00413 -0.00423 0.00481 D37 0.82169 0.00002 0.00000 0.04472 0.04542 0.86711 D38 -1.30566 0.00176 0.00000 0.15712 0.15594 -1.14972 D39 2.49812 0.00059 0.00000 0.10710 0.10726 2.60539 D40 -1.35541 0.00018 0.00000 0.05291 0.05364 -1.30177 D41 2.80043 0.00191 0.00000 0.16531 0.16417 2.96459 D42 0.32103 0.00075 0.00000 0.11529 0.11549 0.43651 D43 2.98101 0.00046 0.00000 0.05051 0.05164 3.03266 D44 0.85366 0.00220 0.00000 0.16291 0.16217 1.01583 D45 -1.62574 0.00103 0.00000 0.11288 0.11349 -1.51225 D46 -0.81568 0.00042 0.00000 -0.04757 -0.04797 -0.86365 D47 1.19942 -0.00115 0.00000 -0.11890 -0.11734 1.08208 D48 -2.55107 -0.00029 0.00000 -0.09515 -0.09551 -2.64657 D49 1.41278 -0.00051 0.00000 -0.10061 -0.10043 1.31236 D50 -2.85529 -0.00208 0.00000 -0.17194 -0.16980 -3.02510 D51 -0.32260 -0.00122 0.00000 -0.14819 -0.14797 -0.47057 D52 -2.97917 -0.00025 0.00000 -0.05830 -0.05873 -3.03790 D53 -0.96406 -0.00182 0.00000 -0.12963 -0.12811 -1.09217 D54 1.56863 -0.00096 0.00000 -0.10588 -0.10628 1.46236 Item Value Threshold Converged? Maximum Force 0.006235 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.437338 0.001800 NO RMS Displacement 0.082058 0.001200 NO Predicted change in Energy=-3.081700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997470 1.395886 0.112144 2 6 0 0.807307 0.735016 -0.394420 3 6 0 0.802348 -0.718522 -0.449573 4 6 0 1.976645 -1.426479 0.023652 5 6 0 3.075658 -0.756917 0.461701 6 6 0 3.087168 0.684802 0.503484 7 1 0 1.989248 2.484900 0.150165 8 1 0 1.949730 -2.515626 -0.001275 9 1 0 3.967677 -1.285614 0.795961 10 1 0 3.989188 1.178812 0.863132 11 6 0 -0.376993 -1.385080 -0.738944 12 1 0 -1.093076 -1.063653 -1.489716 13 6 0 -0.354323 1.447849 -0.633438 14 1 0 -1.104366 1.176307 -1.370953 15 1 0 -0.430482 2.490010 -0.342501 16 1 0 -0.498323 -2.430342 -0.483351 17 16 0 -1.609415 0.007962 0.726438 18 8 0 -1.297099 -0.101771 2.111917 19 8 0 -2.919004 0.082078 0.154884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452530 0.000000 3 C 2.492903 1.454593 0.000000 4 C 2.823828 2.492829 1.450558 0.000000 5 C 2.432949 2.846792 2.449456 1.359423 0.000000 6 C 1.358760 2.450820 2.845706 2.433312 1.442370 7 H 1.089709 2.180745 3.468477 3.913444 3.433179 8 H 3.913447 3.467905 2.178770 1.089764 2.138953 9 H 3.397023 3.935466 3.448515 2.140213 1.089471 10 H 2.139636 3.450037 3.934339 3.397440 2.177781 11 C 3.754490 2.452769 1.385236 2.474445 3.709035 12 H 4.262248 2.836608 2.189439 3.441673 4.613075 13 C 2.467696 1.383707 2.462693 3.758582 4.221978 14 H 3.445167 2.191540 2.841632 4.267557 4.956670 15 H 2.701622 2.148213 3.438897 4.611639 4.845854 16 H 4.606910 3.425212 2.150166 2.718503 4.057933 17 S 3.913222 2.761426 2.779817 3.925729 4.754475 18 O 4.134762 3.377938 3.368872 4.102816 4.719475 19 O 5.089168 3.822755 3.854191 5.124485 6.060860 6 7 8 9 10 6 C 0.000000 7 H 2.137900 0.000000 8 H 3.433844 5.002974 0.000000 9 H 2.177930 4.306740 2.494118 0.000000 10 H 1.089510 2.492779 4.307605 2.465435 0.000000 11 C 4.222375 4.622376 2.689968 4.608902 5.310718 12 H 4.950190 4.978168 3.685424 5.557410 6.032740 13 C 3.703876 2.679895 4.627896 5.309867 4.601977 14 H 4.617797 3.687366 4.983361 6.040049 5.561963 15 H 4.043307 2.469381 5.553218 5.907219 4.765110 16 H 4.851156 5.545174 2.496524 4.784579 5.914116 17 S 4.750338 4.406550 4.423299 5.725567 5.721357 18 O 4.735774 4.619461 4.564447 5.554376 5.580698 19 O 6.046396 5.464843 5.520600 7.050385 7.030473 11 12 13 14 15 11 C 0.000000 12 H 1.086162 0.000000 13 C 2.834984 2.754380 0.000000 14 H 2.736642 2.243135 1.086383 0.000000 15 H 3.895684 3.792579 1.084686 1.799347 0.000000 16 H 1.082877 1.798428 3.883765 3.763382 4.922836 17 S 2.367863 2.515214 2.344737 2.453396 2.948401 18 O 3.258970 3.733444 3.290460 3.714972 3.673217 19 O 3.068111 2.711350 3.010709 2.611211 3.498323 16 17 18 19 16 H 0.000000 17 S 2.939974 0.000000 18 O 3.577108 1.424477 0.000000 19 O 3.546731 1.430801 2.548403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811282 1.417803 -0.024399 2 6 0 0.666073 0.735461 -0.601240 3 6 0 0.681335 -0.718650 -0.635420 4 6 0 1.828477 -1.405555 -0.072974 5 6 0 2.887340 -0.716583 0.429179 6 6 0 2.879661 0.725607 0.450639 7 1 0 1.788165 2.507054 -0.002897 8 1 0 1.815649 -2.495190 -0.083807 9 1 0 3.760351 -1.229638 0.831142 10 1 0 3.749347 1.235558 0.863710 11 6 0 -0.467858 -1.403558 -0.994776 12 1 0 -1.134547 -1.101312 -1.797224 13 6 0 -0.484494 1.430619 -0.929257 14 1 0 -1.179261 1.139763 -1.712155 15 1 0 -0.592141 2.475672 -0.659403 16 1 0 -0.594542 -2.446615 -0.732848 17 16 0 -1.813222 -0.005716 0.362724 18 8 0 -1.595102 -0.092527 1.767723 19 8 0 -3.081443 0.044441 -0.297801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063874 0.6909475 0.6453488 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 337.0058552108 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998221 0.057977 -0.008356 -0.011080 Ang= 6.84 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) = 0.473995567120E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 1.0001 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 0.002463987 -0.000681516 0.001394271 2 6 -0.003010071 0.002436743 -0.003935031 3 6 -0.008141638 -0.000468497 -0.001703144 4 6 0.003110382 0.000210129 0.001847631 5 6 -0.001830699 -0.002856017 -0.000733317 6 6 -0.001337308 0.002585947 -0.000223066 7 1 0.000036021 0.000053424 -0.000108156 8 1 0.000110750 -0.000062055 -0.000172134 9 1 0.000047341 -0.000046299 -0.000073815 10 1 0.000053554 0.000032687 -0.000039789 11 6 0.001952885 0.005178884 0.006152218 12 1 0.000495868 0.001029535 0.001297338 13 6 0.001672256 -0.005177706 0.005521193 14 1 0.001379954 0.000201060 -0.001018551 15 1 -0.000316653 -0.000244006 -0.000367568 16 1 0.000468189 -0.000786583 -0.001174878 17 16 -0.001503740 -0.001653862 -0.006646815 18 8 0.002933592 0.000535678 -0.000633796 19 8 0.001415329 -0.000287548 0.000617407 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141638 RMS 0.002442838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005968890 RMS 0.001163960 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06468 0.00273 0.00489 0.01037 0.01129 Eigenvalues --- 0.01229 0.01318 0.01718 0.01740 0.02234 Eigenvalues --- 0.02387 0.02645 0.02733 0.02852 0.02964 Eigenvalues --- 0.03426 0.03484 0.03636 0.04328 0.04524 Eigenvalues --- 0.04979 0.05156 0.05306 0.06378 0.08682 Eigenvalues --- 0.10150 0.10729 0.10906 0.11275 0.11538 Eigenvalues --- 0.14989 0.15309 0.16126 0.23020 0.25706 Eigenvalues --- 0.25763 0.26171 0.26507 0.27026 0.27116 Eigenvalues --- 0.27768 0.28122 0.37241 0.40301 0.46346 Eigenvalues --- 0.49985 0.51307 0.51896 0.53467 0.54340 Eigenvalues --- 0.68094 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 0.65042 0.52906 0.21715 0.21008 -0.17215 D26 A29 D23 A23 D51 1 -0.15851 -0.15531 -0.15176 -0.09048 0.08884 RFO step: Lambda0=2.719654020D-04 Lambda=-2.56957427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07237821 RMS(Int)= 0.00408059 Iteration 2 RMS(Cart)= 0.00404896 RMS(Int)= 0.00093401 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00093396 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74488 0.00142 0.00000 0.01661 0.01659 2.76147 R2 2.56768 -0.00161 0.00000 -0.01966 -0.01958 2.54811 R3 2.05925 0.00005 0.00000 0.00007 0.00007 2.05932 R4 2.74878 -0.00064 0.00000 -0.00357 -0.00402 2.74476 R5 2.61483 -0.00465 0.00000 -0.02503 -0.02517 2.58966 R6 2.74116 0.00200 0.00000 0.02318 0.02310 2.76425 R7 2.61772 -0.00597 0.00000 -0.02798 -0.02816 2.58955 R8 2.56894 -0.00223 0.00000 -0.02183 -0.02180 2.54713 R9 2.05936 0.00006 0.00000 0.00034 0.00034 2.05969 R10 2.72568 0.00173 0.00000 0.01940 0.01951 2.74519 R11 2.05880 0.00004 0.00000 0.00056 0.00056 2.05936 R12 2.05888 0.00005 0.00000 0.00029 0.00029 2.05917 R13 2.05255 -0.00092 0.00000 0.00173 0.00173 2.05428 R14 2.04634 0.00043 0.00000 0.00351 0.00351 2.04985 R15 4.47461 -0.00572 0.00000 -0.06232 -0.06174 4.41287 R16 2.05297 -0.00031 0.00000 0.00161 0.00161 2.05457 R17 2.04976 -0.00031 0.00000 -0.00314 -0.00314 2.04662 R18 4.43091 -0.00294 0.00000 0.09377 0.09360 4.52451 R19 2.69187 -0.00001 0.00000 -0.00108 -0.00108 2.69079 R20 2.70382 -0.00156 0.00000 -0.00925 -0.00925 2.69457 A1 2.11701 0.00012 0.00000 -0.00016 -0.00027 2.11674 A2 2.04955 -0.00007 0.00000 -0.00925 -0.00920 2.04035 A3 2.11648 -0.00005 0.00000 0.00931 0.00935 2.12583 A4 2.06084 -0.00009 0.00000 0.00151 0.00134 2.06218 A5 2.11031 0.00099 0.00000 0.01969 0.02001 2.13032 A6 2.10061 -0.00095 0.00000 -0.02747 -0.02844 2.07217 A7 2.06301 -0.00032 0.00000 -0.00563 -0.00540 2.05760 A8 2.08479 0.00139 0.00000 0.00700 0.00622 2.09102 A9 2.12060 -0.00107 0.00000 -0.00279 -0.00225 2.11836 A10 2.11672 0.00022 0.00000 0.00173 0.00149 2.11821 A11 2.04916 -0.00007 0.00000 -0.00807 -0.00795 2.04121 A12 2.11717 -0.00015 0.00000 0.00631 0.00643 2.12360 A13 2.10377 0.00007 0.00000 0.00207 0.00201 2.10578 A14 2.11972 -0.00007 0.00000 0.00685 0.00688 2.12660 A15 2.05968 0.00000 0.00000 -0.00891 -0.00889 2.05079 A16 2.10407 0.00001 0.00000 0.00083 0.00084 2.10491 A17 2.11970 -0.00002 0.00000 0.00738 0.00737 2.12707 A18 2.05939 0.00000 0.00000 -0.00819 -0.00820 2.05119 A19 2.16915 -0.00031 0.00000 -0.02270 -0.02305 2.14610 A20 2.10663 -0.00016 0.00000 0.01919 0.01885 2.12548 A21 1.60155 0.00034 0.00000 0.00238 0.00235 1.60390 A22 1.95512 0.00037 0.00000 -0.00003 0.00046 1.95557 A23 1.48121 -0.00093 0.00000 -0.03539 -0.03500 1.44620 A24 1.94281 0.00081 0.00000 0.03679 0.03554 1.97835 A25 2.17499 -0.00039 0.00000 -0.01845 -0.01856 2.15644 A26 2.10317 0.00007 0.00000 0.02377 0.02382 2.12698 A27 1.60363 0.00029 0.00000 -0.01480 -0.01466 1.58897 A28 1.95386 0.00002 0.00000 -0.00294 -0.00289 1.95097 A29 1.44111 0.00037 0.00000 0.01320 0.01320 1.45431 A30 1.97890 0.00012 0.00000 -0.01095 -0.01093 1.96797 A31 1.29091 0.00008 0.00000 -0.02652 -0.02800 1.26291 A32 2.02916 -0.00099 0.00000 -0.05446 -0.05986 1.96930 A33 1.83345 0.00031 0.00000 0.04522 0.04543 1.87889 A34 2.08752 -0.00191 0.00000 -0.11384 -0.11657 1.97095 A35 1.79922 0.00089 0.00000 0.09450 0.09460 1.89383 A36 2.20582 0.00117 0.00000 0.03575 0.03844 2.24426 D1 0.01942 0.00032 0.00000 0.02161 0.02179 0.04121 D2 2.99978 -0.00019 0.00000 -0.02499 -0.02524 2.97454 D3 -3.14012 0.00018 0.00000 0.01552 0.01574 -3.12438 D4 -0.15976 -0.00032 0.00000 -0.03107 -0.03130 -0.19105 D5 -0.03152 -0.00005 0.00000 -0.00374 -0.00377 -0.03528 D6 3.11771 -0.00015 0.00000 -0.00618 -0.00622 3.11149 D7 3.12871 0.00009 0.00000 0.00278 0.00278 3.13150 D8 -0.00525 -0.00001 0.00000 0.00033 0.00033 -0.00492 D9 0.01677 -0.00041 0.00000 -0.02914 -0.02923 -0.01247 D10 2.97729 -0.00057 0.00000 -0.03813 -0.03795 2.93934 D11 -2.96453 -0.00009 0.00000 0.01267 0.01165 -2.95288 D12 -0.00401 -0.00026 0.00000 0.00369 0.00293 -0.00107 D13 2.65566 -0.00085 0.00000 0.04745 0.04727 2.70293 D14 -0.12000 0.00019 0.00000 0.03943 0.03927 -0.08073 D15 -2.19170 -0.00018 0.00000 0.05439 0.05446 -2.13724 D16 -0.65083 -0.00128 0.00000 0.00259 0.00275 -0.64808 D17 2.85670 -0.00024 0.00000 -0.00543 -0.00526 2.85145 D18 0.78500 -0.00061 0.00000 0.00953 0.00994 0.79494 D19 -0.04233 0.00023 0.00000 0.01998 0.02006 -0.02227 D20 3.11662 0.00025 0.00000 0.02157 0.02164 3.13826 D21 -2.99895 0.00013 0.00000 0.02811 0.02801 -2.97094 D22 0.16000 0.00015 0.00000 0.02970 0.02959 0.18959 D23 0.71307 -0.00057 0.00000 -0.08924 -0.08944 0.62363 D24 -2.79800 -0.00084 0.00000 -0.10098 -0.10161 -2.89961 D25 -0.77026 0.00031 0.00000 -0.04867 -0.04985 -0.82010 D26 -2.61576 -0.00065 0.00000 -0.09879 -0.09876 -2.71451 D27 0.15637 -0.00092 0.00000 -0.11053 -0.11094 0.04543 D28 2.18411 0.00024 0.00000 -0.05822 -0.05917 2.12494 D29 0.03169 0.00005 0.00000 -0.00185 -0.00188 0.02981 D30 -3.11644 0.00002 0.00000 -0.00131 -0.00133 -3.11777 D31 -3.12794 0.00003 0.00000 -0.00365 -0.00367 -3.13162 D32 0.00711 0.00000 0.00000 -0.00311 -0.00313 0.00398 D33 0.00586 -0.00014 0.00000 -0.00659 -0.00660 -0.00074 D34 3.14008 -0.00005 0.00000 -0.00416 -0.00419 3.13589 D35 -3.12941 -0.00011 0.00000 -0.00717 -0.00718 -3.13659 D36 0.00481 -0.00002 0.00000 -0.00474 -0.00476 0.00004 D37 0.86711 -0.00096 0.00000 0.02534 0.02576 0.89287 D38 -1.14972 0.00106 0.00000 0.15900 0.15696 -0.99276 D39 2.60539 -0.00007 0.00000 0.10885 0.10928 2.71466 D40 -1.30177 -0.00064 0.00000 0.04750 0.04805 -1.25372 D41 2.96459 0.00138 0.00000 0.18115 0.17925 -3.13934 D42 0.43651 0.00025 0.00000 0.13101 0.13157 0.56808 D43 3.03266 -0.00073 0.00000 0.05898 0.05993 3.09259 D44 1.01583 0.00129 0.00000 0.19264 0.19113 1.20697 D45 -1.51225 0.00016 0.00000 0.14249 0.14345 -1.36880 D46 -0.86365 0.00036 0.00000 -0.03452 -0.03593 -0.89958 D47 1.08208 -0.00058 0.00000 -0.10081 -0.09818 0.98390 D48 -2.64657 0.00023 0.00000 -0.05452 -0.05496 -2.70154 D49 1.31236 -0.00010 0.00000 -0.05180 -0.05342 1.25894 D50 -3.02510 -0.00103 0.00000 -0.11809 -0.11567 -3.14077 D51 -0.47057 -0.00022 0.00000 -0.07180 -0.07245 -0.54302 D52 -3.03790 0.00008 0.00000 -0.04982 -0.05149 -3.08940 D53 -1.09217 -0.00085 0.00000 -0.11612 -0.11374 -1.20592 D54 1.46236 -0.00005 0.00000 -0.06982 -0.07052 1.39183 Item Value Threshold Converged? Maximum Force 0.005969 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.451130 0.001800 NO RMS Displacement 0.073027 0.001200 NO Predicted change in Energy=-1.559555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998604 1.403106 0.119095 2 6 0 0.814525 0.750981 -0.435985 3 6 0 0.785695 -0.700722 -0.473218 4 6 0 1.953182 -1.421568 0.033814 5 6 0 3.035441 -0.765823 0.498044 6 6 0 3.059113 0.685998 0.542489 7 1 0 1.991697 2.492323 0.152322 8 1 0 1.913920 -2.510326 0.001586 9 1 0 3.917954 -1.294739 0.857231 10 1 0 3.957778 1.163281 0.932324 11 6 0 -0.385698 -1.351627 -0.759531 12 1 0 -1.116213 -0.970302 -1.468528 13 6 0 -0.342320 1.439525 -0.692074 14 1 0 -1.075667 1.128276 -1.431940 15 1 0 -0.457185 2.483234 -0.426717 16 1 0 -0.506233 -2.415096 -0.583031 17 16 0 -1.581741 -0.022666 0.742622 18 8 0 -1.058372 -0.076327 2.065765 19 8 0 -2.945124 -0.017911 0.325041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461309 0.000000 3 C 2.499615 1.452467 0.000000 4 C 2.826326 2.497443 1.462780 0.000000 5 C 2.433698 2.847028 2.451315 1.347885 0.000000 6 C 1.348401 2.449451 2.850102 2.433859 1.452694 7 H 1.089745 2.182684 3.470054 3.915874 3.438668 8 H 3.916112 3.469332 2.184719 1.089942 2.132503 9 H 3.392214 3.935562 3.454561 2.134111 1.089769 10 H 2.134764 3.452869 3.938549 3.392222 2.181914 11 C 3.747724 2.442576 1.370333 2.470758 3.691727 12 H 4.225600 2.785087 2.163462 3.447007 4.598417 13 C 2.477751 1.370388 2.429192 3.739264 4.205854 14 H 3.454329 2.169586 2.780117 4.221856 4.920737 15 H 2.737789 2.148961 3.418259 4.611880 4.859012 16 H 4.620157 3.433666 2.149468 2.723291 4.053674 17 S 3.903906 2.780240 2.746412 3.867171 4.682998 18 O 3.914505 3.232790 3.199514 3.874010 4.437618 19 O 5.148024 3.912201 3.875882 5.103770 6.029632 6 7 8 9 10 6 C 0.000000 7 H 2.134108 0.000000 8 H 3.438100 5.005524 0.000000 9 H 2.181740 4.306878 2.495182 0.000000 10 H 1.089665 2.498045 4.305697 2.459490 0.000000 11 C 4.208788 4.610795 2.685167 4.597670 5.296501 12 H 4.921470 4.927071 3.703324 5.554929 6.005135 13 C 3.696173 2.696112 4.601424 5.294004 4.604978 14 H 4.603302 3.712038 4.922606 6.003961 5.561163 15 H 4.066174 2.516424 5.544477 5.921439 4.804287 16 H 4.857496 5.555461 2.491583 4.785705 5.918486 17 S 4.698913 4.409431 4.353990 5.646056 5.668221 18 O 4.455917 4.422911 4.361159 5.263924 5.289903 19 O 6.049267 5.541056 5.470564 7.001096 7.029514 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 C 2.792304 2.647462 0.000000 14 H 2.660472 2.099289 1.087233 0.000000 15 H 3.849940 3.666961 1.083022 1.796915 0.000000 16 H 1.084733 1.801002 3.859645 3.687870 4.901069 17 S 2.335191 2.450288 2.394268 2.511871 2.985216 18 O 3.171936 3.646061 3.227416 3.699366 3.622878 19 O 3.083141 2.732921 3.151703 2.809911 3.607036 16 17 18 19 16 H 0.000000 17 S 2.939012 0.000000 18 O 3.576425 1.423904 0.000000 19 O 3.538260 1.425906 2.567755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817106 1.406111 -0.015801 2 6 0 0.669345 0.756932 -0.645591 3 6 0 0.638132 -0.694728 -0.682563 4 6 0 1.767858 -1.418536 -0.099855 5 6 0 2.819918 -0.765555 0.432667 6 6 0 2.845516 0.686252 0.476501 7 1 0 1.811703 2.495397 0.015368 8 1 0 1.727125 -2.507212 -0.133023 9 1 0 3.675502 -1.296749 0.849086 10 1 0 3.718598 1.161248 0.923130 11 6 0 -0.514397 -1.342291 -1.043332 12 1 0 -1.196110 -0.959750 -1.798756 13 6 0 -0.466145 1.448812 -0.977149 14 1 0 -1.151000 1.138743 -1.762583 15 1 0 -0.594485 2.493319 -0.721277 16 1 0 -0.649684 -2.405074 -0.873518 17 16 0 -1.800892 -0.007009 0.376200 18 8 0 -1.364623 -0.060215 1.730578 19 8 0 -3.134298 0.001495 -0.128939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058083 0.7062332 0.6616459 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 338.2645701783 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.005391 -0.009113 0.004474 Ang= -1.32 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) = 0.454642728829E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 1.0001 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 -0.006255247 0.003006724 -0.003973998 2 6 0.001436250 0.003718424 0.003690589 3 6 0.008133276 -0.006142698 0.002516877 4 6 -0.006986370 -0.002565410 -0.004070384 5 6 0.005846657 0.004883456 0.002508549 6 6 0.005092656 -0.004802345 0.002025574 7 1 -0.000023149 0.000135971 0.000117105 8 1 -0.000120035 -0.000075738 0.000037765 9 1 0.000018649 -0.000026188 0.000136317 10 1 -0.000029212 0.000038679 0.000212413 11 6 -0.003204850 -0.003337264 -0.002959285 12 1 -0.000787077 -0.001674049 -0.001347122 13 6 -0.002610145 0.004017180 -0.001498898 14 1 -0.000506615 0.000298526 0.001137874 15 1 0.000510380 0.000238594 0.000001419 16 1 -0.000017075 0.000681924 0.000623233 17 16 -0.000816008 0.001516481 0.000405320 18 8 -0.000267896 -0.000009867 0.000463936 19 8 0.000585809 0.000097599 -0.000027283 ------------------------------------------------------------------- Cartesian Forces: Max 0.008133276 RMS 0.002841965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007258251 RMS 0.001465516 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06457 0.00384 0.00499 0.01053 0.01128 Eigenvalues --- 0.01232 0.01330 0.01730 0.01767 0.02242 Eigenvalues --- 0.02381 0.02645 0.02735 0.02882 0.02964 Eigenvalues --- 0.03386 0.03486 0.03656 0.04321 0.04534 Eigenvalues --- 0.04977 0.05155 0.05312 0.06390 0.08792 Eigenvalues --- 0.09994 0.10780 0.10906 0.11290 0.11518 Eigenvalues --- 0.14960 0.15300 0.16014 0.23630 0.25715 Eigenvalues --- 0.25764 0.26166 0.26534 0.27008 0.27118 Eigenvalues --- 0.27769 0.28122 0.37053 0.40406 0.46260 Eigenvalues --- 0.49986 0.51307 0.51829 0.53465 0.54335 Eigenvalues --- 0.68271 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 -0.64882 -0.53347 -0.21786 -0.21247 0.16907 D26 A29 D23 D51 A23 1 0.15805 0.15536 0.15129 -0.09131 0.08821 RFO step: Lambda0=6.322120199D-07 Lambda=-1.15634310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01685654 RMS(Int)= 0.00010357 Iteration 2 RMS(Cart)= 0.00010926 RMS(Int)= 0.00004990 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76147 -0.00164 0.00000 -0.01582 -0.01581 2.74566 R2 2.54811 0.00664 0.00000 0.02165 0.02166 2.56977 R3 2.05932 0.00014 0.00000 0.00024 0.00024 2.05956 R4 2.74476 0.00658 0.00000 0.02221 0.02223 2.76700 R5 2.58966 0.00346 0.00000 0.00984 0.00987 2.59953 R6 2.76425 -0.00204 0.00000 -0.01934 -0.01935 2.74491 R7 2.58955 0.00552 0.00000 0.01050 0.01049 2.60004 R8 2.54713 0.00726 0.00000 0.02279 0.02279 2.56992 R9 2.05969 0.00008 0.00000 -0.00023 -0.00023 2.05946 R10 2.74519 -0.00128 0.00000 -0.01692 -0.01691 2.72828 R11 2.05936 0.00007 0.00000 -0.00064 -0.00064 2.05872 R12 2.05917 0.00007 0.00000 -0.00046 -0.00046 2.05871 R13 2.05428 0.00082 0.00000 -0.00070 -0.00070 2.05357 R14 2.04985 -0.00057 0.00000 -0.00311 -0.00311 2.04673 R15 4.41287 0.00308 0.00000 0.05392 0.05402 4.46689 R16 2.05457 -0.00052 0.00000 -0.00217 -0.00217 2.05241 R17 2.04662 0.00018 0.00000 0.00052 0.00052 2.04714 R18 4.52451 0.00023 0.00000 -0.02863 -0.02876 4.49575 R19 2.69079 0.00033 0.00000 0.00041 0.00041 2.69119 R20 2.69457 -0.00055 0.00000 -0.00073 -0.00073 2.69384 A1 2.11674 0.00012 0.00000 0.00337 0.00337 2.12011 A2 2.04035 -0.00003 0.00000 0.00693 0.00693 2.04728 A3 2.12583 -0.00008 0.00000 -0.01017 -0.01018 2.11566 A4 2.06218 -0.00022 0.00000 -0.00422 -0.00428 2.05790 A5 2.13032 -0.00137 0.00000 -0.01154 -0.01153 2.11880 A6 2.07217 0.00162 0.00000 0.01730 0.01732 2.08949 A7 2.05760 0.00047 0.00000 0.00228 0.00228 2.05989 A8 2.09102 -0.00150 0.00000 -0.00624 -0.00623 2.08478 A9 2.11836 0.00100 0.00000 0.00385 0.00384 2.12220 A10 2.11821 -0.00021 0.00000 0.00124 0.00121 2.11942 A11 2.04121 0.00001 0.00000 0.00610 0.00611 2.04732 A12 2.12360 0.00020 0.00000 -0.00732 -0.00731 2.11630 A13 2.10578 -0.00017 0.00000 -0.00166 -0.00167 2.10411 A14 2.12660 0.00010 0.00000 -0.00683 -0.00682 2.11977 A15 2.05079 0.00007 0.00000 0.00849 0.00849 2.05928 A16 2.10491 0.00001 0.00000 -0.00057 -0.00056 2.10435 A17 2.12707 -0.00002 0.00000 -0.00735 -0.00736 2.11971 A18 2.05119 0.00001 0.00000 0.00792 0.00791 2.05911 A19 2.14610 0.00086 0.00000 0.01185 0.01183 2.15793 A20 2.12548 -0.00016 0.00000 -0.00375 -0.00375 2.12173 A21 1.60390 -0.00121 0.00000 -0.00467 -0.00465 1.59926 A22 1.95557 -0.00064 0.00000 -0.00486 -0.00488 1.95069 A23 1.44620 0.00072 0.00000 0.00274 0.00284 1.44904 A24 1.97835 0.00072 0.00000 -0.00357 -0.00369 1.97466 A25 2.15644 0.00022 0.00000 -0.00051 -0.00049 2.15594 A26 2.12698 0.00005 0.00000 -0.00357 -0.00360 2.12338 A27 1.58897 -0.00113 0.00000 0.00435 0.00425 1.59322 A28 1.95097 -0.00007 0.00000 0.00433 0.00436 1.95533 A29 1.45431 -0.00039 0.00000 -0.01326 -0.01331 1.44100 A30 1.96797 0.00108 0.00000 0.00766 0.00781 1.97578 A31 1.26291 0.00259 0.00000 0.01206 0.01196 1.27487 A32 1.96930 -0.00064 0.00000 0.00071 0.00074 1.97004 A33 1.87889 -0.00033 0.00000 -0.00302 -0.00301 1.87588 A34 1.97095 -0.00039 0.00000 0.00077 0.00074 1.97170 A35 1.89383 -0.00061 0.00000 -0.00429 -0.00424 1.88959 A36 2.24426 0.00036 0.00000 -0.00054 -0.00057 2.24369 D1 0.04121 -0.00043 0.00000 -0.01441 -0.01435 0.02686 D2 2.97454 -0.00004 0.00000 -0.00373 -0.00374 2.97080 D3 -3.12438 -0.00014 0.00000 -0.00799 -0.00791 -3.13229 D4 -0.19105 0.00025 0.00000 0.00269 0.00270 -0.18835 D5 -0.03528 0.00021 0.00000 0.00791 0.00793 -0.02736 D6 3.11149 0.00030 0.00000 0.00953 0.00953 3.12101 D7 3.13150 -0.00010 0.00000 0.00093 0.00098 3.13248 D8 -0.00492 0.00000 0.00000 0.00255 0.00258 -0.00233 D9 -0.01247 0.00038 0.00000 0.01158 0.01153 -0.00093 D10 2.93934 0.00034 0.00000 0.01139 0.01133 2.95067 D11 -2.95288 0.00036 0.00000 0.00468 0.00458 -2.94830 D12 -0.00107 0.00032 0.00000 0.00450 0.00437 0.00330 D13 2.70293 0.00047 0.00000 0.00130 0.00128 2.70420 D14 -0.08073 -0.00023 0.00000 -0.00044 -0.00050 -0.08124 D15 -2.13724 -0.00077 0.00000 -0.01170 -0.01185 -2.14909 D16 -0.64808 0.00065 0.00000 0.00954 0.00952 -0.63856 D17 2.85145 -0.00005 0.00000 0.00780 0.00774 2.85918 D18 0.79494 -0.00059 0.00000 -0.00346 -0.00361 0.79133 D19 -0.02227 -0.00013 0.00000 -0.00285 -0.00283 -0.02510 D20 3.13826 -0.00024 0.00000 -0.00364 -0.00363 3.13463 D21 -2.97094 0.00019 0.00000 -0.00150 -0.00146 -2.97241 D22 0.18959 0.00008 0.00000 -0.00230 -0.00227 0.18732 D23 0.62363 0.00096 0.00000 0.01767 0.01763 0.64126 D24 -2.89961 0.00098 0.00000 0.02727 0.02722 -2.87238 D25 -0.82010 0.00093 0.00000 0.01802 0.01791 -0.80219 D26 -2.71451 0.00084 0.00000 0.01724 0.01719 -2.69732 D27 0.04543 0.00087 0.00000 0.02685 0.02679 0.07222 D28 2.12494 0.00082 0.00000 0.01760 0.01748 2.14241 D29 0.02981 -0.00010 0.00000 -0.00388 -0.00387 0.02594 D30 -3.11777 -0.00013 0.00000 -0.00374 -0.00373 -3.12150 D31 -3.13162 0.00001 0.00000 -0.00290 -0.00288 -3.13450 D32 0.00398 -0.00002 0.00000 -0.00275 -0.00274 0.00124 D33 -0.00074 0.00005 0.00000 0.00133 0.00134 0.00060 D34 3.13589 -0.00004 0.00000 -0.00027 -0.00025 3.13564 D35 -3.13659 0.00008 0.00000 0.00124 0.00125 -3.13534 D36 0.00004 -0.00002 0.00000 -0.00036 -0.00034 -0.00030 D37 0.89287 0.00060 0.00000 -0.00651 -0.00658 0.88629 D38 -0.99276 0.00002 0.00000 -0.01131 -0.01134 -1.00410 D39 2.71466 0.00066 0.00000 -0.00742 -0.00746 2.70720 D40 -1.25372 -0.00039 0.00000 -0.01895 -0.01897 -1.27269 D41 -3.13934 -0.00097 0.00000 -0.02375 -0.02373 3.12011 D42 0.56808 -0.00033 0.00000 -0.01986 -0.01986 0.54822 D43 3.09259 -0.00001 0.00000 -0.01468 -0.01471 3.07788 D44 1.20697 -0.00059 0.00000 -0.01948 -0.01947 1.18749 D45 -1.36880 0.00005 0.00000 -0.01558 -0.01560 -1.38440 D46 -0.89958 0.00014 0.00000 0.01618 0.01613 -0.88345 D47 0.98390 0.00039 0.00000 0.02093 0.02091 1.00481 D48 -2.70154 -0.00035 0.00000 0.01515 0.01516 -2.68638 D49 1.25894 0.00052 0.00000 0.01585 0.01583 1.27477 D50 -3.14077 0.00078 0.00000 0.02060 0.02061 -3.12015 D51 -0.54302 0.00004 0.00000 0.01482 0.01486 -0.52816 D52 -3.08940 0.00033 0.00000 0.01546 0.01539 -3.07401 D53 -1.20592 0.00058 0.00000 0.02020 0.02017 -1.18575 D54 1.39183 -0.00016 0.00000 0.01442 0.01441 1.40625 Item Value Threshold Converged? Maximum Force 0.007258 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.067580 0.001800 NO RMS Displacement 0.016841 0.001200 NO Predicted change in Energy=-5.875488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990223 1.398634 0.112985 2 6 0 0.810021 0.747491 -0.429391 3 6 0 0.793941 -0.715991 -0.473410 4 6 0 1.958111 -1.426595 0.026220 5 6 0 3.047598 -0.761538 0.495432 6 6 0 3.064028 0.681443 0.539371 7 1 0 1.987968 2.487902 0.149277 8 1 0 1.930906 -2.515603 -0.005931 9 1 0 3.928205 -1.293982 0.853048 10 1 0 3.956235 1.170793 0.928395 11 6 0 -0.380456 -1.371141 -0.764316 12 1 0 -1.112106 -1.006064 -1.480090 13 6 0 -0.346996 1.449893 -0.674843 14 1 0 -1.089424 1.145914 -1.406951 15 1 0 -0.446188 2.494363 -0.405064 16 1 0 -0.502437 -2.429597 -0.569720 17 16 0 -1.592996 -0.005047 0.736011 18 8 0 -1.086368 -0.058064 2.065911 19 8 0 -2.950908 0.006806 0.302379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452941 0.000000 3 C 2.499317 1.464232 0.000000 4 C 2.826744 2.500468 1.452542 0.000000 5 C 2.435292 2.852931 2.453507 1.359943 0.000000 6 C 1.359862 2.454264 2.851638 2.435201 1.443743 7 H 1.089875 2.179781 3.475395 3.916545 3.435331 8 H 3.916492 3.476131 2.179410 1.089822 2.138951 9 H 3.399066 3.941489 3.452126 2.140678 1.089429 10 H 2.140563 3.452743 3.940191 3.398948 2.178756 11 C 3.749857 2.453164 1.375884 2.469193 3.702720 12 H 4.236143 2.805975 2.174986 3.445584 4.611466 13 C 2.466961 1.375610 2.456291 3.752225 4.217018 14 H 3.443588 2.173075 2.808070 4.237836 4.936840 15 H 2.721231 2.151793 3.442233 4.619586 4.859869 16 H 4.618960 3.440367 2.150887 2.723133 4.064446 17 S 3.898454 2.774701 2.768684 3.890368 4.708001 18 O 3.924450 3.236007 3.227473 3.911786 4.477830 19 O 5.136909 3.902395 3.892066 5.121461 6.050595 6 7 8 9 10 6 C 0.000000 7 H 2.138544 0.000000 8 H 3.435466 5.006237 0.000000 9 H 2.178876 4.308417 2.493873 0.000000 10 H 1.089420 2.493166 4.308646 2.466085 0.000000 11 C 4.216298 4.619123 2.688370 4.602866 5.304110 12 H 4.936193 4.947029 3.702942 5.561580 6.018936 13 C 3.701340 2.684901 4.621844 5.304776 4.600660 14 H 4.610322 3.700421 4.948936 6.019742 5.559958 15 H 4.062050 2.496488 5.559644 5.921969 4.786573 16 H 4.860898 5.558855 2.499283 4.790040 5.923420 17 S 4.711455 4.402540 4.389904 5.670866 5.675700 18 O 4.483636 4.427976 4.408625 5.305137 5.313368 19 O 6.057289 5.529174 5.503609 7.022641 7.032452 11 12 13 14 15 11 C 0.000000 12 H 1.086705 0.000000 13 C 2.822651 2.695467 0.000000 14 H 2.692803 2.153340 1.086087 0.000000 15 H 3.882719 3.721843 1.083299 1.798845 0.000000 16 H 1.083085 1.796362 3.884025 3.718842 4.927033 17 S 2.363778 2.478789 2.379050 2.484067 2.977293 18 O 3.198854 3.670625 3.214396 3.675642 3.609769 19 O 3.105447 2.753960 3.133340 2.772092 3.600283 16 17 18 19 16 H 0.000000 17 S 2.961874 0.000000 18 O 3.593285 1.424119 0.000000 19 O 3.562531 1.425518 2.567248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801794 1.410325 -0.051729 2 6 0 0.661864 0.739652 -0.653222 3 6 0 0.654912 -0.724531 -0.662989 4 6 0 1.787420 -1.416306 -0.072437 5 6 0 2.841489 -0.733985 0.449885 6 6 0 2.848884 0.709703 0.460088 7 1 0 1.792547 2.500116 -0.041855 8 1 0 1.767000 -2.505910 -0.080083 9 1 0 3.699437 -1.252670 0.876202 10 1 0 3.712014 1.213319 0.893923 11 6 0 -0.495444 -1.393213 -1.013136 12 1 0 -1.180908 -1.049473 -1.783142 13 6 0 -0.479882 1.429297 -0.989540 14 1 0 -1.172189 1.103730 -1.760450 15 1 0 -0.600746 2.479277 -0.751902 16 1 0 -0.625212 -2.447447 -0.801416 17 16 0 -1.808145 0.001005 0.372656 18 8 0 -1.388215 -0.017511 1.733329 19 8 0 -3.135265 -0.005323 -0.147742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008677 0.7028852 0.6570164 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 337.7904740702 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.012118 0.000993 -0.002521 Ang= 1.42 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) = 0.414758471481E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0001 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 0.005774122 -0.001271626 0.001755551 2 6 -0.003193718 -0.001962958 0.000678560 3 6 -0.003552189 0.002711488 -0.000171546 4 6 0.005660383 0.001105218 0.001779965 5 6 -0.003822651 -0.004099935 -0.001727611 6 6 -0.003724955 0.004261613 -0.001353315 7 1 0.000016592 -0.000018112 0.000008204 8 1 0.000005180 0.000008332 0.000077170 9 1 -0.000039915 -0.000013426 -0.000007835 10 1 -0.000034314 0.000017323 -0.000011782 11 6 0.001062862 0.001119590 -0.000934850 12 1 -0.000032891 -0.000424296 0.000039820 13 6 0.000856487 -0.001928516 -0.000672259 14 1 -0.000273997 0.000606058 0.000034177 15 1 0.000388720 -0.000180292 0.000091258 16 1 0.000232372 -0.000063500 0.000466334 17 16 0.000680283 -0.000128457 0.000083193 18 8 -0.000236315 0.000072409 0.000084302 19 8 0.000233944 0.000189087 -0.000219336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774122 RMS 0.001812315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004653454 RMS 0.000791287 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06490 -0.00819 0.00493 0.00842 0.01124 Eigenvalues --- 0.01217 0.01286 0.01548 0.01732 0.02190 Eigenvalues --- 0.02393 0.02612 0.02675 0.02773 0.02963 Eigenvalues --- 0.03392 0.03527 0.03600 0.04323 0.04490 Eigenvalues --- 0.04857 0.05154 0.05270 0.06390 0.09655 Eigenvalues --- 0.10338 0.10693 0.10906 0.11386 0.11538 Eigenvalues --- 0.14963 0.15339 0.16040 0.25675 0.25762 Eigenvalues --- 0.26167 0.26209 0.27014 0.27113 0.27662 Eigenvalues --- 0.28122 0.28751 0.37142 0.41291 0.46419 Eigenvalues --- 0.49984 0.51306 0.51857 0.53504 0.54338 Eigenvalues --- 0.69130 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 0.63570 0.54768 0.21658 0.21519 -0.16846 A29 D26 D23 D51 A23 1 -0.15816 -0.15291 -0.14714 0.09749 -0.08716 RFO step: Lambda0=1.265751109D-06 Lambda=-8.55996742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.07846716 RMS(Int)= 0.00321492 Iteration 2 RMS(Cart)= 0.00345063 RMS(Int)= 0.00072621 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00072620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74566 0.00215 0.00000 0.03868 0.03875 2.78441 R2 2.56977 -0.00465 0.00000 -0.04854 -0.04849 2.52128 R3 2.05956 -0.00002 0.00000 0.00114 0.00114 2.06071 R4 2.76700 -0.00201 0.00000 -0.05343 -0.05331 2.71369 R5 2.59953 -0.00153 0.00000 -0.00515 -0.00446 2.59506 R6 2.74491 0.00204 0.00000 0.03753 0.03748 2.78239 R7 2.60004 -0.00141 0.00000 -0.01027 -0.01083 2.58922 R8 2.56992 -0.00464 0.00000 -0.04825 -0.04832 2.52160 R9 2.05946 -0.00001 0.00000 0.00134 0.00134 2.06081 R10 2.72828 0.00203 0.00000 0.03045 0.03044 2.75872 R11 2.05872 -0.00003 0.00000 0.00084 0.00084 2.05956 R12 2.05871 -0.00002 0.00000 0.00093 0.00093 2.05964 R13 2.05357 -0.00015 0.00000 -0.01218 -0.01218 2.04140 R14 2.04673 0.00012 0.00000 0.00176 0.00176 2.04850 R15 4.46689 -0.00031 0.00000 0.15268 0.15337 4.62026 R16 2.05241 -0.00001 0.00000 0.00006 0.00006 2.05247 R17 2.04714 -0.00019 0.00000 0.00437 0.00437 2.05151 R18 4.49575 -0.00056 0.00000 -0.16795 -0.16883 4.32692 R19 2.69119 -0.00001 0.00000 -0.00121 -0.00121 2.68998 R20 2.69384 -0.00015 0.00000 0.00359 0.00359 2.69743 A1 2.12011 -0.00011 0.00000 0.00171 0.00168 2.12180 A2 2.04728 0.00008 0.00000 -0.00628 -0.00630 2.04098 A3 2.11566 0.00004 0.00000 0.00476 0.00474 2.12040 A4 2.05790 -0.00016 0.00000 0.00031 -0.00083 2.05707 A5 2.11880 0.00021 0.00000 -0.02182 -0.02242 2.09637 A6 2.08949 0.00002 0.00000 0.03227 0.03233 2.12183 A7 2.05989 -0.00035 0.00000 -0.00193 -0.00143 2.05846 A8 2.08478 0.00050 0.00000 0.02765 0.02704 2.11182 A9 2.12220 -0.00009 0.00000 -0.02491 -0.02484 2.09735 A10 2.11942 -0.00001 0.00000 0.00247 0.00222 2.12164 A11 2.04732 0.00004 0.00000 -0.00878 -0.00866 2.03866 A12 2.11630 -0.00003 0.00000 0.00632 0.00645 2.12275 A13 2.10411 0.00035 0.00000 -0.00045 -0.00068 2.10344 A14 2.11977 -0.00021 0.00000 0.00596 0.00607 2.12584 A15 2.05928 -0.00014 0.00000 -0.00549 -0.00538 2.05390 A16 2.10435 0.00029 0.00000 -0.00086 -0.00095 2.10339 A17 2.11971 -0.00018 0.00000 0.00611 0.00616 2.12587 A18 2.05911 -0.00011 0.00000 -0.00524 -0.00520 2.05391 A19 2.15793 0.00009 0.00000 0.03808 0.03716 2.19509 A20 2.12173 0.00002 0.00000 -0.01874 -0.02003 2.10169 A21 1.59926 -0.00038 0.00000 -0.01943 -0.02104 1.57822 A22 1.95069 -0.00005 0.00000 0.00698 0.00594 1.95663 A23 1.44904 0.00036 0.00000 -0.00415 -0.00198 1.44706 A24 1.97466 -0.00005 0.00000 -0.04044 -0.04171 1.93295 A25 2.15594 0.00039 0.00000 0.02858 0.02894 2.18488 A26 2.12338 -0.00025 0.00000 -0.03748 -0.03824 2.08514 A27 1.59322 -0.00016 0.00000 0.03299 0.03373 1.62695 A28 1.95533 -0.00015 0.00000 0.00421 0.00457 1.95990 A29 1.44100 0.00033 0.00000 -0.02628 -0.02777 1.41323 A30 1.97578 0.00001 0.00000 0.01440 0.01572 1.99150 A31 1.27487 -0.00049 0.00000 0.02348 0.02126 1.29613 A32 1.97004 0.00020 0.00000 0.05768 0.05684 2.02688 A33 1.87588 0.00007 0.00000 -0.05162 -0.05149 1.82438 A34 1.97170 0.00009 0.00000 0.04891 0.04741 2.01911 A35 1.88959 -0.00001 0.00000 -0.05565 -0.05525 1.83433 A36 2.24369 -0.00006 0.00000 -0.00935 -0.00862 2.23507 D1 0.02686 -0.00017 0.00000 -0.05742 -0.05697 -0.03011 D2 2.97080 0.00023 0.00000 0.00819 0.00796 2.97876 D3 -3.13229 -0.00013 0.00000 -0.04508 -0.04487 3.10603 D4 -0.18835 0.00027 0.00000 0.02053 0.02006 -0.16830 D5 -0.02736 0.00014 0.00000 0.03895 0.03865 0.01129 D6 3.12101 0.00006 0.00000 0.03661 0.03632 -3.12586 D7 3.13248 0.00010 0.00000 0.02624 0.02611 -3.12459 D8 -0.00233 0.00002 0.00000 0.02390 0.02378 0.02144 D9 -0.00093 0.00005 0.00000 0.03907 0.03830 0.03736 D10 2.95067 0.00035 0.00000 0.04090 0.04001 2.99068 D11 -2.94830 -0.00037 0.00000 -0.01913 -0.02115 -2.96945 D12 0.00330 -0.00007 0.00000 -0.01729 -0.01944 -0.01614 D13 2.70420 -0.00020 0.00000 -0.04152 -0.04234 2.66186 D14 -0.08124 -0.00012 0.00000 -0.02542 -0.02630 -0.10754 D15 -2.14909 0.00007 0.00000 -0.05317 -0.05470 -2.20379 D16 -0.63856 0.00019 0.00000 0.02156 0.02107 -0.61749 D17 2.85918 0.00027 0.00000 0.03766 0.03711 2.89629 D18 0.79133 0.00046 0.00000 0.00992 0.00871 0.80004 D19 -0.02510 0.00009 0.00000 -0.00381 -0.00367 -0.02876 D20 3.13463 0.00007 0.00000 -0.00470 -0.00475 3.12989 D21 -2.97241 -0.00028 0.00000 -0.01178 -0.01129 -2.98370 D22 0.18732 -0.00030 0.00000 -0.01267 -0.01237 0.17495 D23 0.64126 -0.00014 0.00000 0.06660 0.06572 0.70697 D24 -2.87238 0.00002 0.00000 0.15723 0.15690 -2.71548 D25 -0.80219 -0.00031 0.00000 0.08670 0.08568 -0.71651 D26 -2.69732 0.00014 0.00000 0.07136 0.07026 -2.62706 D27 0.07222 0.00030 0.00000 0.16198 0.16145 0.23367 D28 2.14241 -0.00003 0.00000 0.09146 0.09022 2.23263 D29 0.02594 -0.00011 0.00000 -0.01607 -0.01606 0.00988 D30 -3.12150 -0.00005 0.00000 -0.01405 -0.01425 -3.13575 D31 -3.13450 -0.00009 0.00000 -0.01531 -0.01508 3.13360 D32 0.00124 -0.00002 0.00000 -0.01329 -0.01327 -0.01203 D33 0.00060 0.00000 0.00000 -0.00125 -0.00154 -0.00094 D34 3.13564 0.00008 0.00000 0.00106 0.00074 3.13638 D35 -3.13534 -0.00006 0.00000 -0.00324 -0.00332 -3.13866 D36 -0.00030 0.00001 0.00000 -0.00093 -0.00104 -0.00134 D37 0.88629 -0.00006 0.00000 -0.05833 -0.05844 0.82785 D38 -1.00410 0.00004 0.00000 -0.10975 -0.11071 -1.11481 D39 2.70720 -0.00020 0.00000 -0.10022 -0.10050 2.60670 D40 -1.27269 -0.00018 0.00000 -0.09942 -0.09899 -1.37167 D41 3.12011 -0.00008 0.00000 -0.15084 -0.15126 2.96885 D42 0.54822 -0.00033 0.00000 -0.14131 -0.14105 0.40717 D43 3.07788 -0.00027 0.00000 -0.10407 -0.10373 2.97415 D44 1.18749 -0.00016 0.00000 -0.15548 -0.15601 1.03149 D45 -1.38440 -0.00041 0.00000 -0.14596 -0.14579 -1.53019 D46 -0.88345 -0.00017 0.00000 0.05379 0.05326 -0.83019 D47 1.00481 -0.00014 0.00000 0.11654 0.11721 1.12203 D48 -2.68638 -0.00012 0.00000 0.09012 0.09022 -2.59616 D49 1.27477 0.00023 0.00000 0.07956 0.07897 1.35374 D50 -3.12015 0.00026 0.00000 0.14231 0.14292 -2.97724 D51 -0.52816 0.00028 0.00000 0.11590 0.11592 -0.41224 D52 -3.07401 0.00020 0.00000 0.07373 0.07264 -3.00137 D53 -1.18575 0.00023 0.00000 0.13648 0.13659 -1.04916 D54 1.40625 0.00025 0.00000 0.11007 0.10959 1.51584 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.393666 0.001800 NO RMS Displacement 0.078483 0.001200 NO Predicted change in Energy=-2.959844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999079 1.383342 0.118935 2 6 0 0.785191 0.714572 -0.381332 3 6 0 0.796117 -0.718770 -0.468324 4 6 0 2.000749 -1.428762 -0.007171 5 6 0 3.068214 -0.770210 0.448221 6 6 0 3.067082 0.688150 0.514120 7 1 0 1.986810 2.473402 0.146590 8 1 0 1.984763 -2.517303 -0.071065 9 1 0 3.963909 -1.291553 0.785504 10 1 0 3.961537 1.178305 0.898318 11 6 0 -0.347382 -1.417066 -0.754879 12 1 0 -1.096310 -1.132290 -1.479430 13 6 0 -0.360696 1.439381 -0.599058 14 1 0 -1.132825 1.187760 -1.320276 15 1 0 -0.395643 2.484083 -0.305915 16 1 0 -0.451232 -2.450829 -0.445617 17 16 0 -1.636577 0.058298 0.707651 18 8 0 -1.294688 0.026583 2.089098 19 8 0 -2.938743 0.092525 0.123941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473447 0.000000 3 C 2.492160 1.436020 0.000000 4 C 2.814930 2.492280 1.472376 0.000000 5 C 2.426781 2.846916 2.450536 1.334374 0.000000 6 C 1.334201 2.451441 2.846385 2.426959 1.459849 7 H 1.090480 2.194555 3.462056 3.905217 3.432410 8 H 3.905295 3.461250 2.192126 1.090531 2.120344 9 H 3.385252 3.935771 3.454718 2.121593 1.089875 10 H 2.121490 3.455681 3.935288 3.385469 2.190280 11 C 3.756556 2.442568 1.370154 2.464330 3.678610 12 H 4.297046 2.856005 2.185089 3.441978 4.603281 13 C 2.467223 1.373248 2.452126 3.762047 4.211474 14 H 3.452304 2.187306 2.842796 4.288323 4.960842 15 H 2.669611 2.128668 3.421248 4.598076 4.812219 16 H 4.585151 3.398917 2.134578 2.692409 4.001241 17 S 3.914119 2.735241 2.811539 3.994053 4.784224 18 O 4.070778 3.301855 3.386358 4.168006 4.728876 19 O 5.103755 3.809189 3.867577 5.170114 6.077253 6 7 8 9 10 6 C 0.000000 7 H 2.118771 0.000000 8 H 3.433480 4.995449 0.000000 9 H 2.190245 4.300235 2.480563 0.000000 10 H 1.089913 2.478289 4.301727 2.472435 0.000000 11 C 4.207239 4.625672 2.667775 4.579931 5.294884 12 H 4.962064 5.015036 3.659885 5.546269 6.047673 13 C 3.681464 2.671324 4.629827 5.298794 4.581702 14 H 4.610188 3.679224 5.000737 6.046321 5.556507 15 H 3.986013 2.425068 5.543947 5.869610 4.705343 16 H 4.811738 5.526555 2.465518 4.727902 5.869353 17 S 4.749588 4.390496 4.511565 5.761389 5.712238 18 O 4.684364 4.530837 4.678937 5.575812 5.511109 19 O 6.047888 5.470846 5.575853 7.071064 7.027976 11 12 13 14 15 11 C 0.000000 12 H 1.080261 0.000000 13 C 2.860725 2.815968 0.000000 14 H 2.778797 2.325789 1.086118 0.000000 15 H 3.927195 3.866035 1.085613 1.803558 0.000000 16 H 1.084017 1.795393 3.894288 3.803804 4.937202 17 S 2.444937 2.548080 2.289707 2.375277 2.907176 18 O 3.327118 3.757224 3.177188 3.605324 3.547347 19 O 3.125115 2.732312 2.997178 2.558641 3.517340 16 17 18 19 16 H 0.000000 17 S 3.005127 0.000000 18 O 3.643318 1.423478 0.000000 19 O 3.602881 1.427418 2.563027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792688 1.416139 -0.149782 2 6 0 0.634601 0.653317 -0.647759 3 6 0 0.693773 -0.779685 -0.575935 4 6 0 1.886143 -1.391223 0.034117 5 6 0 2.901432 -0.648756 0.479634 6 6 0 2.852668 0.807190 0.384743 7 1 0 1.746262 2.501648 -0.242845 8 1 0 1.906717 -2.480162 0.089314 9 1 0 3.788182 -1.097540 0.926953 10 1 0 3.705063 1.368342 0.767418 11 6 0 -0.407239 -1.546239 -0.854305 12 1 0 -1.115192 -1.368821 -1.650727 13 6 0 -0.515572 1.307952 -1.014318 14 1 0 -1.230953 0.951965 -1.749950 15 1 0 -0.600672 2.376165 -0.840433 16 1 0 -0.500387 -2.543781 -0.440388 17 16 0 -1.832775 0.029820 0.354663 18 8 0 -1.581377 0.159657 1.749737 19 8 0 -3.094321 -0.046795 -0.308778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0187315 0.6904106 0.6417781 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 337.2050133703 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998909 0.045203 0.007946 -0.008644 Ang= 5.35 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) = 0.734896748645E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-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 -0.023437478 0.008848906 -0.006370083 2 6 0.012600543 0.017199230 -0.003963321 3 6 0.005053412 -0.015470454 0.003114454 4 6 -0.021722219 -0.008520864 -0.007521391 5 6 0.017554767 0.014565828 0.008182216 6 6 0.018017792 -0.015614647 0.006526090 7 1 -0.001192892 0.000262119 -0.000147788 8 1 -0.000934305 -0.000253340 -0.000264022 9 1 0.000972466 0.000803200 -0.000045369 10 1 0.001068233 -0.000786816 -0.000393317 11 6 -0.004369745 -0.000728137 0.005293892 12 1 -0.001285768 0.002740778 0.000766063 13 6 -0.001556220 0.001821268 0.000931871 14 1 0.001728732 0.001296263 -0.003799339 15 1 -0.002123653 0.000614908 -0.000268169 16 1 0.000831532 -0.001874156 -0.003499608 17 16 -0.002084140 -0.005396267 0.001378689 18 8 0.001255795 0.000284861 -0.000279966 19 8 -0.000376853 0.000207319 0.000359098 ------------------------------------------------------------------- Cartesian Forces: Max 0.023437478 RMS 0.007678166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023384428 RMS 0.003695411 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06547 -0.00264 0.00508 0.00660 0.01117 Eigenvalues --- 0.01233 0.01356 0.01597 0.01737 0.02251 Eigenvalues --- 0.02390 0.02633 0.02740 0.02934 0.02962 Eigenvalues --- 0.03438 0.03559 0.03795 0.04355 0.04609 Eigenvalues --- 0.04724 0.05222 0.05255 0.06327 0.09926 Eigenvalues --- 0.10553 0.10658 0.10907 0.11404 0.11587 Eigenvalues --- 0.14987 0.15357 0.16185 0.25702 0.25764 Eigenvalues --- 0.26175 0.26304 0.27037 0.27135 0.27702 Eigenvalues --- 0.28123 0.31146 0.37379 0.41480 0.46756 Eigenvalues --- 0.49984 0.51307 0.51948 0.53519 0.54352 Eigenvalues --- 0.71056 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 A31 1 -0.63976 -0.54985 -0.20995 -0.20675 0.17034 D26 D23 A29 D51 A23 1 0.15999 0.15462 0.15291 -0.09719 0.09640 RFO step: Lambda0=1.291311951D-05 Lambda=-5.88180176D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.06282273 RMS(Int)= 0.00369543 Iteration 2 RMS(Cart)= 0.00371224 RMS(Int)= 0.00079926 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00079923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78441 -0.00583 0.00000 -0.03286 -0.03287 2.75154 R2 2.52128 0.02338 0.00000 0.04626 0.04628 2.56756 R3 2.06071 0.00027 0.00000 -0.00095 -0.00095 2.05976 R4 2.71369 0.01375 0.00000 0.04088 0.04123 2.75492 R5 2.59506 0.00377 0.00000 0.00595 0.00619 2.60125 R6 2.78239 -0.00437 0.00000 -0.02481 -0.02483 2.75756 R7 2.58922 0.00283 0.00000 0.00379 0.00394 2.59316 R8 2.52160 0.02283 0.00000 0.04517 0.04517 2.56678 R9 2.06081 0.00028 0.00000 -0.00079 -0.00079 2.06002 R10 2.75872 -0.00454 0.00000 -0.02703 -0.02700 2.73172 R11 2.05956 0.00040 0.00000 -0.00091 -0.00091 2.05865 R12 2.05964 0.00038 0.00000 -0.00092 -0.00092 2.05871 R13 2.04140 0.00110 0.00000 -0.00123 -0.00123 2.04017 R14 2.04850 0.00071 0.00000 -0.00327 -0.00327 2.04522 R15 4.62026 -0.00222 0.00000 0.13014 0.12978 4.75004 R16 2.05247 0.00099 0.00000 0.00030 0.00030 2.05277 R17 2.05151 0.00059 0.00000 0.00639 0.00639 2.05791 R18 4.32692 0.00574 0.00000 -0.06987 -0.06997 4.25695 R19 2.68998 0.00002 0.00000 -0.00234 -0.00234 2.68765 R20 2.69743 0.00020 0.00000 -0.00579 -0.00579 2.69164 A1 2.12180 -0.00026 0.00000 0.00003 -0.00024 2.12156 A2 2.04098 -0.00107 0.00000 0.00197 0.00209 2.04306 A3 2.12040 0.00133 0.00000 -0.00205 -0.00193 2.11847 A4 2.05707 0.00147 0.00000 0.00443 0.00408 2.06115 A5 2.09637 0.00110 0.00000 0.01528 0.01535 2.11173 A6 2.12183 -0.00273 0.00000 -0.02194 -0.02180 2.10003 A7 2.05846 0.00095 0.00000 -0.00383 -0.00408 2.05437 A8 2.11182 -0.00041 0.00000 0.01477 0.01484 2.12666 A9 2.09735 -0.00059 0.00000 -0.01016 -0.00997 2.08738 A10 2.12164 -0.00026 0.00000 0.00229 0.00201 2.12365 A11 2.03866 -0.00087 0.00000 0.00223 0.00236 2.04102 A12 2.12275 0.00112 0.00000 -0.00463 -0.00450 2.11825 A13 2.10344 -0.00099 0.00000 -0.00091 -0.00114 2.10230 A14 2.12584 0.00164 0.00000 -0.00165 -0.00154 2.12430 A15 2.05390 -0.00066 0.00000 0.00258 0.00269 2.05659 A16 2.10339 -0.00088 0.00000 -0.00143 -0.00165 2.10175 A17 2.12587 0.00159 0.00000 -0.00185 -0.00175 2.12412 A18 2.05391 -0.00071 0.00000 0.00330 0.00340 2.05731 A19 2.19509 -0.00013 0.00000 -0.01861 -0.02266 2.17243 A20 2.10169 -0.00051 0.00000 0.00963 0.00925 2.11095 A21 1.57822 0.00096 0.00000 -0.01743 -0.01813 1.56009 A22 1.95663 0.00040 0.00000 0.02958 0.03046 1.98708 A23 1.44706 -0.00174 0.00000 -0.10975 -0.11004 1.33702 A24 1.93295 0.00169 0.00000 0.04628 0.04600 1.97895 A25 2.18488 0.00006 0.00000 0.03569 0.03206 2.21694 A26 2.08514 0.00028 0.00000 -0.02553 -0.02534 2.05981 A27 1.62695 -0.00036 0.00000 0.03434 0.03353 1.66048 A28 1.95990 -0.00080 0.00000 -0.03182 -0.03068 1.92922 A29 1.41323 0.00166 0.00000 0.08277 0.08130 1.49453 A30 1.99150 0.00008 0.00000 -0.04690 -0.04709 1.94441 A31 1.29613 0.00236 0.00000 -0.00367 -0.00401 1.29212 A32 2.02688 0.00000 0.00000 0.03849 0.03708 2.06396 A33 1.82438 -0.00105 0.00000 -0.03511 -0.03455 1.78983 A34 2.01911 -0.00062 0.00000 -0.13003 -0.12817 1.89093 A35 1.83433 -0.00080 0.00000 0.08270 0.08334 1.91768 A36 2.23507 0.00072 0.00000 0.03304 0.03294 2.26801 D1 -0.03011 0.00161 0.00000 -0.02474 -0.02472 -0.05483 D2 2.97876 0.00008 0.00000 -0.04507 -0.04515 2.93361 D3 3.10603 0.00088 0.00000 -0.03417 -0.03416 3.07186 D4 -0.16830 -0.00065 0.00000 -0.05451 -0.05459 -0.22288 D5 0.01129 -0.00083 0.00000 0.04830 0.04827 0.05956 D6 -3.12586 -0.00099 0.00000 0.04152 0.04151 -3.08435 D7 -3.12459 -0.00006 0.00000 0.05815 0.05811 -3.06649 D8 0.02144 -0.00023 0.00000 0.05137 0.05134 0.07279 D9 0.03736 -0.00120 0.00000 -0.02393 -0.02392 0.01344 D10 2.99068 -0.00160 0.00000 -0.02045 -0.02033 2.97034 D11 -2.96945 0.00004 0.00000 -0.00632 -0.00661 -2.97606 D12 -0.01614 -0.00036 0.00000 -0.00283 -0.00302 -0.01916 D13 2.66186 -0.00203 0.00000 -0.08424 -0.08498 2.57688 D14 -0.10754 -0.00030 0.00000 -0.00393 -0.00385 -0.11139 D15 -2.20379 -0.00025 0.00000 0.03947 0.04027 -2.16351 D16 -0.61749 -0.00328 0.00000 -0.10316 -0.10377 -0.72126 D17 2.89629 -0.00155 0.00000 -0.02285 -0.02264 2.87366 D18 0.80004 -0.00150 0.00000 0.02055 0.02149 0.82153 D19 -0.02876 0.00028 0.00000 0.05141 0.05138 0.02262 D20 3.12989 0.00023 0.00000 0.05864 0.05864 -3.09466 D21 -2.98370 0.00067 0.00000 0.04517 0.04511 -2.93859 D22 0.17495 0.00061 0.00000 0.05240 0.05236 0.22731 D23 0.70697 -0.00133 0.00000 -0.12008 -0.11955 0.58743 D24 -2.71548 -0.00239 0.00000 -0.02007 -0.02013 -2.73561 D25 -0.71651 0.00011 0.00000 0.02645 0.02566 -0.69086 D26 -2.62706 -0.00158 0.00000 -0.11576 -0.11520 -2.74226 D27 0.23367 -0.00264 0.00000 -0.01575 -0.01578 0.21789 D28 2.23263 -0.00014 0.00000 0.03077 0.03001 2.26264 D29 0.00988 0.00054 0.00000 -0.02963 -0.02965 -0.01976 D30 -3.13575 0.00038 0.00000 -0.02382 -0.02384 3.12360 D31 3.13360 0.00058 0.00000 -0.03713 -0.03715 3.09645 D32 -0.01203 0.00042 0.00000 -0.03132 -0.03134 -0.04338 D33 -0.00094 -0.00021 0.00000 -0.02091 -0.02092 -0.02186 D34 3.13638 -0.00005 0.00000 -0.01441 -0.01442 3.12196 D35 -3.13866 -0.00006 0.00000 -0.02647 -0.02650 3.11803 D36 -0.00134 0.00010 0.00000 -0.01998 -0.02000 -0.02134 D37 0.82785 0.00073 0.00000 -0.00945 -0.00871 0.81914 D38 -1.11481 0.00044 0.00000 0.14191 0.14357 -0.97124 D39 2.60670 0.00060 0.00000 0.08557 0.08643 2.69313 D40 -1.37167 0.00086 0.00000 -0.00214 -0.00412 -1.37579 D41 2.96885 0.00057 0.00000 0.14922 0.14816 3.11701 D42 0.40717 0.00073 0.00000 0.09288 0.09102 0.49820 D43 2.97415 0.00103 0.00000 0.00496 0.00498 2.97913 D44 1.03149 0.00075 0.00000 0.15632 0.15726 1.18875 D45 -1.53019 0.00091 0.00000 0.09998 0.10013 -1.43007 D46 -0.83019 -0.00141 0.00000 -0.00563 -0.00678 -0.83697 D47 1.12203 -0.00039 0.00000 0.05020 0.04956 1.17158 D48 -2.59616 -0.00101 0.00000 0.05180 0.05107 -2.54509 D49 1.35374 -0.00137 0.00000 0.02166 0.02288 1.37662 D50 -2.97724 -0.00035 0.00000 0.07750 0.07922 -2.89802 D51 -0.41224 -0.00096 0.00000 0.07909 0.08073 -0.33150 D52 -3.00137 -0.00155 0.00000 0.02155 0.02097 -2.98040 D53 -1.04916 -0.00053 0.00000 0.07738 0.07731 -0.97185 D54 1.51584 -0.00115 0.00000 0.07897 0.07882 1.59466 Item Value Threshold Converged? Maximum Force 0.023384 0.000450 NO RMS Force 0.003695 0.000300 NO Maximum Displacement 0.438655 0.001800 NO RMS Displacement 0.063062 0.001200 NO Predicted change in Energy=-3.153137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979890 1.376872 0.123221 2 6 0 0.788759 0.714221 -0.388821 3 6 0 0.801485 -0.740150 -0.488546 4 6 0 2.005048 -1.439708 -0.051028 5 6 0 3.072708 -0.772137 0.458259 6 6 0 3.054868 0.669757 0.559636 7 1 0 1.977570 2.466836 0.128025 8 1 0 2.018615 -2.522899 -0.172946 9 1 0 3.965036 -1.295089 0.800377 10 1 0 3.926059 1.160806 0.991773 11 6 0 -0.334651 -1.456664 -0.769348 12 1 0 -1.131399 -1.112017 -1.411195 13 6 0 -0.377153 1.415072 -0.599240 14 1 0 -1.122926 1.228621 -1.366740 15 1 0 -0.415788 2.453413 -0.273252 16 1 0 -0.420800 -2.497399 -0.485112 17 16 0 -1.646132 0.093949 0.711825 18 8 0 -1.220496 0.258709 2.058843 19 8 0 -2.961337 -0.002576 0.173581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456051 0.000000 3 C 2.498936 1.457841 0.000000 4 C 2.822078 2.496572 1.459236 0.000000 5 C 2.434079 2.853633 2.460878 1.358280 0.000000 6 C 1.358694 2.456990 2.857317 2.434107 1.445563 7 H 1.089977 2.179923 3.471037 3.910742 3.435015 8 H 3.911193 3.469595 2.181560 1.090114 2.138855 9 H 3.396870 3.942112 3.460829 2.141812 1.089391 10 H 2.142111 3.456606 3.945623 3.397115 2.179245 11 C 3.765993 2.473781 1.372241 2.447542 3.685877 12 H 4.269558 2.840317 2.173846 3.434346 4.613555 13 C 2.465575 1.376525 2.458947 3.758349 4.219446 14 H 3.445204 2.208048 2.889747 4.316862 4.993696 15 H 2.656201 2.118745 3.424463 4.589796 4.807170 16 H 4.598191 3.433192 2.140541 2.681767 4.008875 17 S 3.891064 2.743147 2.850866 4.033009 4.804357 18 O 3.903766 3.199321 3.402252 4.211925 4.696394 19 O 5.130413 3.859186 3.891176 5.175014 6.089578 6 7 8 9 10 6 C 0.000000 7 H 2.139241 0.000000 8 H 3.435629 4.998972 0.000000 9 H 2.178757 4.307454 2.498685 0.000000 10 H 1.089423 2.499677 4.308665 2.463650 0.000000 11 C 4.216243 4.641713 2.651492 4.580115 5.301541 12 H 4.958198 4.984283 3.666938 5.558616 6.043001 13 C 3.698278 2.679524 4.629151 5.306459 4.594955 14 H 4.634352 3.657947 5.036698 6.078887 5.573099 15 H 3.990061 2.426802 5.540764 5.864773 4.703483 16 H 4.816912 5.547229 2.459439 4.725842 5.870164 17 S 4.738578 4.370656 4.589235 5.781217 5.680305 18 O 4.549211 4.339529 4.817683 5.557677 5.332864 19 O 6.065954 5.522036 5.592140 7.073761 7.032717 11 12 13 14 15 11 C 0.000000 12 H 1.079609 0.000000 13 C 2.877083 2.759409 0.000000 14 H 2.861645 2.341076 1.086276 0.000000 15 H 3.942258 3.810421 1.088997 1.787701 0.000000 16 H 1.082285 1.811591 3.914378 3.892746 4.955346 17 S 2.513614 2.495300 2.252679 2.425213 2.837463 18 O 3.424309 3.732023 3.018908 3.561582 3.301962 19 O 3.146898 2.662902 3.047127 2.695958 3.565300 16 17 18 19 16 H 0.000000 17 S 3.106313 0.000000 18 O 3.835017 1.422241 0.000000 19 O 3.621097 1.424356 2.579343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755314 1.393847 -0.311196 2 6 0 0.628320 0.570545 -0.726099 3 6 0 0.708077 -0.867284 -0.498975 4 6 0 1.909070 -1.386527 0.147069 5 6 0 2.912931 -0.565819 0.551576 6 6 0 2.828488 0.859939 0.328561 7 1 0 1.707243 2.456456 -0.549104 8 1 0 1.975619 -2.467634 0.270066 9 1 0 3.802389 -0.951077 1.048780 10 1 0 3.648790 1.480974 0.686700 11 6 0 -0.376738 -1.689260 -0.673842 12 1 0 -1.144152 -1.538239 -1.418036 13 6 0 -0.549820 1.142975 -1.149337 14 1 0 -1.236168 0.751892 -1.894976 15 1 0 -0.652642 2.223825 -1.065046 16 1 0 -0.437551 -2.645317 -0.170255 17 16 0 -1.844443 0.074288 0.352803 18 8 0 -1.513723 0.553897 1.650250 19 8 0 -3.117064 -0.210145 -0.220191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0064447 0.6948427 0.6382061 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 336.9888191363 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997698 0.067639 -0.002844 -0.003994 Ang= 7.78 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) = 0.677844300168E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002421546 -0.001922506 0.003361887 2 6 0.001310031 -0.002618707 -0.007878017 3 6 -0.001749940 -0.004807159 0.001435000 4 6 0.005258388 0.001840641 0.002712956 5 6 -0.004044844 -0.003294031 -0.000750652 6 6 -0.003232862 0.002907638 -0.001377397 7 1 -0.000324637 -0.000120437 0.001563864 8 1 -0.000008701 0.000069354 0.000952665 9 1 0.000033648 -0.000134284 -0.000689386 10 1 0.000386826 0.000307910 -0.001425536 11 6 0.000222014 0.008418885 0.006493889 12 1 -0.001011679 -0.000949252 -0.001482086 13 6 0.000329176 0.007428232 -0.001075177 14 1 0.002414348 -0.003047813 -0.001300672 15 1 -0.002201349 0.000881384 -0.000238263 16 1 0.000368119 -0.001154539 -0.004110743 17 16 0.001692449 -0.004408516 0.001988211 18 8 -0.001066736 -0.000801249 0.001376044 19 8 -0.000795796 0.001404450 0.000443412 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418885 RMS 0.002841426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828354 RMS 0.001277624 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06559 0.00131 0.00483 0.00840 0.01122 Eigenvalues --- 0.01231 0.01357 0.01612 0.01747 0.02243 Eigenvalues --- 0.02407 0.02637 0.02739 0.02901 0.02969 Eigenvalues --- 0.03529 0.03593 0.03820 0.04348 0.04570 Eigenvalues --- 0.04874 0.05168 0.05268 0.06388 0.10085 Eigenvalues --- 0.10572 0.10625 0.10907 0.11407 0.11590 Eigenvalues --- 0.14951 0.15360 0.16178 0.25723 0.25765 Eigenvalues --- 0.26177 0.26312 0.27039 0.27135 0.27710 Eigenvalues --- 0.28122 0.31883 0.37430 0.41614 0.47036 Eigenvalues --- 0.49984 0.51308 0.51952 0.53516 0.54343 Eigenvalues --- 0.71766 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 D26 1 0.63023 0.56277 0.20165 0.19686 -0.17038 A31 D23 A29 A23 D51 1 -0.17002 -0.16530 -0.14506 -0.10623 0.10520 RFO step: Lambda0=4.762499662D-05 Lambda=-4.42358613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06098532 RMS(Int)= 0.00189805 Iteration 2 RMS(Cart)= 0.00201598 RMS(Int)= 0.00079798 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00079797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75154 0.00016 0.00000 0.00537 0.00540 2.75694 R2 2.56756 -0.00407 0.00000 -0.01241 -0.01240 2.55516 R3 2.05976 -0.00011 0.00000 0.00019 0.00019 2.05995 R4 2.75492 0.00008 0.00000 -0.00403 -0.00366 2.75126 R5 2.60125 0.00179 0.00000 0.00598 0.00678 2.60803 R6 2.75756 0.00172 0.00000 0.00056 0.00055 2.75810 R7 2.59316 -0.00295 0.00000 -0.00227 -0.00277 2.59039 R8 2.56678 -0.00483 0.00000 -0.01334 -0.01338 2.55340 R9 2.06002 -0.00018 0.00000 -0.00049 -0.00049 2.05953 R10 2.73172 0.00128 0.00000 0.00751 0.00749 2.73921 R11 2.05865 -0.00012 0.00000 0.00029 0.00029 2.05894 R12 2.05871 -0.00012 0.00000 0.00023 0.00023 2.05895 R13 2.04017 0.00132 0.00000 0.01276 0.01276 2.05292 R14 2.04522 0.00000 0.00000 0.00082 0.00082 2.04604 R15 4.75004 -0.00155 0.00000 -0.17884 -0.17832 4.57172 R16 2.05277 -0.00022 0.00000 -0.00175 -0.00175 2.05101 R17 2.05791 0.00085 0.00000 -0.00543 -0.00543 2.05247 R18 4.25695 0.00413 0.00000 0.13983 0.13889 4.39584 R19 2.68765 0.00089 0.00000 0.00325 0.00325 2.69089 R20 2.69164 0.00047 0.00000 0.00235 0.00235 2.69400 A1 2.12156 0.00013 0.00000 -0.00054 -0.00074 2.12081 A2 2.04306 0.00024 0.00000 0.00139 0.00149 2.04456 A3 2.11847 -0.00038 0.00000 -0.00089 -0.00080 2.11766 A4 2.06115 -0.00057 0.00000 -0.00409 -0.00520 2.05595 A5 2.11173 -0.00032 0.00000 -0.00289 -0.00289 2.10883 A6 2.10003 0.00078 0.00000 0.00039 0.00048 2.10051 A7 2.05437 -0.00026 0.00000 0.00729 0.00771 2.06209 A8 2.12666 -0.00170 0.00000 -0.03800 -0.03877 2.08789 A9 2.08738 0.00202 0.00000 0.03394 0.03406 2.12144 A10 2.12365 -0.00020 0.00000 -0.00489 -0.00517 2.11848 A11 2.04102 0.00046 0.00000 0.00254 0.00267 2.04370 A12 2.11825 -0.00026 0.00000 0.00237 0.00252 2.12077 A13 2.10230 0.00036 0.00000 0.00188 0.00158 2.10388 A14 2.12430 -0.00046 0.00000 -0.00122 -0.00107 2.12322 A15 2.05659 0.00010 0.00000 -0.00066 -0.00051 2.05607 A16 2.10175 0.00061 0.00000 0.00365 0.00340 2.10515 A17 2.12412 -0.00061 0.00000 -0.00201 -0.00189 2.12224 A18 2.05731 0.00000 0.00000 -0.00163 -0.00151 2.05580 A19 2.17243 0.00111 0.00000 0.00204 -0.00163 2.17079 A20 2.11095 -0.00065 0.00000 0.01251 0.01129 2.12223 A21 1.56009 0.00185 0.00000 0.02310 0.02108 1.58117 A22 1.98708 -0.00095 0.00000 -0.03527 -0.03821 1.94887 A23 1.33702 0.00076 0.00000 0.06907 0.07054 1.40756 A24 1.97895 0.00044 0.00000 0.02450 0.02402 2.00297 A25 2.21694 -0.00241 0.00000 -0.04370 -0.04429 2.17265 A26 2.05981 0.00197 0.00000 0.03937 0.03896 2.09877 A27 1.66048 -0.00110 0.00000 -0.04305 -0.04291 1.61757 A28 1.92922 0.00052 0.00000 0.02070 0.02096 1.95019 A29 1.49453 0.00090 0.00000 -0.00384 -0.00642 1.48811 A30 1.94441 -0.00052 0.00000 0.00025 0.00169 1.94610 A31 1.29212 -0.00106 0.00000 -0.01244 -0.01408 1.27804 A32 2.06396 0.00113 0.00000 -0.02243 -0.02171 2.04225 A33 1.78983 0.00013 0.00000 0.02870 0.02887 1.81871 A34 1.89093 0.00236 0.00000 0.05301 0.05344 1.94437 A35 1.91768 -0.00147 0.00000 -0.02069 -0.02002 1.89765 A36 2.26801 -0.00113 0.00000 -0.02220 -0.02270 2.24532 D1 -0.05483 0.00149 0.00000 0.05858 0.05892 0.00409 D2 2.93361 0.00073 0.00000 0.00992 0.01062 2.94423 D3 3.07186 0.00104 0.00000 0.05538 0.05543 3.12729 D4 -0.22288 0.00028 0.00000 0.00672 0.00713 -0.21575 D5 0.05956 -0.00113 0.00000 -0.05971 -0.05971 -0.00015 D6 -3.08435 -0.00130 0.00000 -0.05507 -0.05523 -3.13958 D7 -3.06649 -0.00067 0.00000 -0.05639 -0.05609 -3.12258 D8 0.07279 -0.00083 0.00000 -0.05175 -0.05162 0.02117 D9 0.01344 -0.00084 0.00000 -0.01675 -0.01739 -0.00394 D10 2.97034 -0.00024 0.00000 0.00705 0.00565 2.97600 D11 -2.97606 0.00001 0.00000 0.03187 0.03097 -2.94509 D12 -0.01916 0.00061 0.00000 0.05567 0.05401 0.03485 D13 2.57688 0.00053 0.00000 0.05597 0.05482 2.63170 D14 -0.11139 0.00008 0.00000 0.00315 0.00240 -0.10899 D15 -2.16351 0.00066 0.00000 0.01578 0.01461 -2.14890 D16 -0.72126 -0.00037 0.00000 0.00584 0.00479 -0.71647 D17 2.87366 -0.00082 0.00000 -0.04699 -0.04763 2.82602 D18 0.82153 -0.00024 0.00000 -0.03436 -0.03542 0.78611 D19 0.02262 -0.00011 0.00000 -0.02324 -0.02271 -0.00009 D20 -3.09466 -0.00012 0.00000 -0.02424 -0.02399 -3.11866 D21 -2.93859 -0.00029 0.00000 -0.03865 -0.03817 -2.97676 D22 0.22731 -0.00030 0.00000 -0.03965 -0.03945 0.18786 D23 0.58743 0.00037 0.00000 0.00396 0.00329 0.59071 D24 -2.73561 -0.00323 0.00000 -0.14596 -0.14576 -2.88137 D25 -0.69086 -0.00165 0.00000 -0.09735 -0.09825 -0.78911 D26 -2.74226 0.00073 0.00000 0.02527 0.02407 -2.71819 D27 0.21789 -0.00287 0.00000 -0.12465 -0.12497 0.09292 D28 2.26264 -0.00129 0.00000 -0.07604 -0.07747 2.18517 D29 -0.01976 0.00046 0.00000 0.02392 0.02391 0.00414 D30 3.12360 0.00062 0.00000 0.02655 0.02639 -3.13320 D31 3.09645 0.00048 0.00000 0.02496 0.02525 3.12169 D32 -0.04338 0.00064 0.00000 0.02759 0.02772 -0.01565 D33 -0.02186 0.00015 0.00000 0.01801 0.01776 -0.00410 D34 3.12196 0.00031 0.00000 0.01354 0.01345 3.13541 D35 3.11803 0.00000 0.00000 0.01547 0.01538 3.13340 D36 -0.02134 0.00016 0.00000 0.01101 0.01107 -0.01027 D37 0.81914 0.00170 0.00000 0.06075 0.06100 0.88014 D38 -0.97124 -0.00030 0.00000 0.00204 0.00285 -0.96839 D39 2.69313 -0.00002 0.00000 0.03063 0.03080 2.72393 D40 -1.37579 0.00124 0.00000 0.07834 0.07794 -1.29786 D41 3.11701 -0.00076 0.00000 0.01963 0.01979 3.13680 D42 0.49820 -0.00049 0.00000 0.04821 0.04774 0.54594 D43 2.97913 0.00204 0.00000 0.09343 0.09272 3.07185 D44 1.18875 0.00004 0.00000 0.03472 0.03457 1.22331 D45 -1.43007 0.00032 0.00000 0.06331 0.06252 -1.36755 D46 -0.83697 0.00038 0.00000 -0.02464 -0.02471 -0.86168 D47 1.17158 0.00096 0.00000 -0.05996 -0.06036 1.11122 D48 -2.54509 0.00023 0.00000 -0.05681 -0.05662 -2.60171 D49 1.37662 -0.00196 0.00000 -0.06754 -0.06724 1.30938 D50 -2.89802 -0.00139 0.00000 -0.10286 -0.10289 -3.00091 D51 -0.33150 -0.00211 0.00000 -0.09971 -0.09915 -0.43065 D52 -2.98040 -0.00109 0.00000 -0.04675 -0.04707 -3.02747 D53 -0.97185 -0.00051 0.00000 -0.08207 -0.08272 -1.05457 D54 1.59466 -0.00124 0.00000 -0.07892 -0.07898 1.51568 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.312824 0.001800 NO RMS Displacement 0.061371 0.001200 NO Predicted change in Energy=-2.710764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.988408 1.386660 0.108267 2 6 0 0.800484 0.725739 -0.421290 3 6 0 0.796982 -0.729419 -0.467785 4 6 0 1.980241 -1.436500 0.011951 5 6 0 3.054218 -0.768737 0.487776 6 6 0 3.057421 0.679863 0.539441 7 1 0 1.985120 2.476596 0.125461 8 1 0 1.967961 -2.524460 -0.051085 9 1 0 3.942796 -1.291803 0.839827 10 1 0 3.944521 1.172011 0.936878 11 6 0 -0.362294 -1.394929 -0.771423 12 1 0 -1.118878 -1.026897 -1.458673 13 6 0 -0.364046 1.433248 -0.640408 14 1 0 -1.098577 1.187454 -1.400690 15 1 0 -0.441675 2.470078 -0.326373 16 1 0 -0.472063 -2.456183 -0.587125 17 16 0 -1.605140 0.029577 0.738179 18 8 0 -1.152918 0.093170 2.086923 19 8 0 -2.943206 -0.025851 0.249460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458908 0.000000 3 C 2.495821 1.455905 0.000000 4 C 2.824814 2.500960 1.459525 0.000000 5 C 2.434279 2.852925 2.451481 1.351200 0.000000 6 C 1.352132 2.453340 2.847836 2.432603 1.449525 7 H 1.090077 2.183530 3.470180 3.914745 3.436049 8 H 3.914419 3.473305 2.183347 1.089854 2.133750 9 H 3.395435 3.941448 3.452864 2.134932 1.089545 10 H 2.135193 3.453803 3.936435 3.393850 2.181934 11 C 3.746584 2.443742 1.370773 2.470400 3.694625 12 H 4.235066 2.798543 2.177354 3.454714 4.611945 13 C 2.469154 1.380113 2.460673 3.762540 4.219723 14 H 3.441818 2.186055 2.852694 4.284836 4.963739 15 H 2.695925 2.143522 3.433810 4.608850 4.834670 16 H 4.615727 3.430963 2.146260 2.722580 4.054325 17 S 3.892563 2.759716 2.792958 3.941034 4.733881 18 O 3.931428 3.241459 3.317423 4.057350 4.582592 19 O 5.131855 3.876855 3.872784 5.127053 6.047956 6 7 8 9 10 6 C 0.000000 7 H 2.132946 0.000000 8 H 3.435598 5.004201 0.000000 9 H 2.182106 4.306233 2.492617 0.000000 10 H 1.089547 2.489898 4.306596 2.465726 0.000000 11 C 4.209225 4.615567 2.687902 4.597886 5.296804 12 H 4.934264 4.941533 3.708446 5.565412 6.017630 13 C 3.696764 2.682109 4.631308 5.307154 4.595631 14 H 4.614551 3.674264 5.000340 6.048312 5.558535 15 H 4.024696 2.468508 5.552256 5.893671 4.745471 16 H 4.853988 5.556783 2.499144 4.783613 5.915455 17 S 4.711883 4.387857 4.462409 5.704031 5.669513 18 O 4.523922 4.401742 4.600321 5.425836 5.335765 19 O 6.048938 5.528654 5.518418 7.026250 7.024828 11 12 13 14 15 11 C 0.000000 12 H 1.086360 0.000000 13 C 2.831210 2.700304 0.000000 14 H 2.758041 2.215203 1.085348 0.000000 15 H 3.891356 3.737585 1.086122 1.797444 0.000000 16 H 1.082717 1.794666 3.891296 3.785565 4.933251 17 S 2.419252 2.485708 2.326179 2.484360 2.905678 18 O 3.318081 3.718462 3.139501 3.655661 3.461150 19 O 3.094783 2.692208 3.094011 2.756404 3.580350 16 17 18 19 16 H 0.000000 17 S 3.036330 0.000000 18 O 3.756767 1.423959 0.000000 19 O 3.565521 1.425602 2.568184 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787414 1.401880 -0.185628 2 6 0 0.649295 0.653131 -0.707615 3 6 0 0.674635 -0.796984 -0.580396 4 6 0 1.835613 -1.412250 0.055048 5 6 0 2.863516 -0.665941 0.515682 6 6 0 2.837649 0.778266 0.394348 7 1 0 1.763712 2.485811 -0.298764 8 1 0 1.846804 -2.500016 0.121532 9 1 0 3.735769 -1.121083 0.983794 10 1 0 3.687449 1.336244 0.786281 11 6 0 -0.449878 -1.522940 -0.876161 12 1 0 -1.165372 -1.257834 -1.649444 13 6 0 -0.510374 1.300006 -1.083690 14 1 0 -1.188145 0.947719 -1.854729 15 1 0 -0.627082 2.364298 -0.901149 16 1 0 -0.552899 -2.557538 -0.574050 17 16 0 -1.815560 0.037388 0.370061 18 8 0 -1.455420 0.270945 1.727784 19 8 0 -3.116893 -0.109296 -0.193281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972501 0.6993975 0.6520990 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 337.4888383281 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998289 -0.057842 -0.001790 0.008432 Ang= -6.71 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) = 0.444919057327E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0001 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 -0.002948215 0.001401029 -0.000893156 2 6 -0.001415631 0.004941939 0.001555363 3 6 -0.000328712 -0.001296479 -0.002015264 4 6 -0.003314633 -0.001505932 -0.001500051 5 6 0.002915515 0.002189789 0.001161737 6 6 0.002440751 -0.001959708 0.001142443 7 1 -0.000407243 0.000059048 0.000411872 8 1 -0.000423823 -0.000105366 0.000435977 9 1 0.000198934 0.000149308 0.000042261 10 1 0.000338621 -0.000133807 -0.000332315 11 6 -0.001186430 -0.000394841 0.000015474 12 1 0.000382594 -0.000292890 0.000273940 13 6 0.003632244 -0.000517384 0.000091442 14 1 -0.000083221 -0.001292420 0.000462469 15 1 -0.000120872 -0.000144829 -0.000850451 16 1 -0.000046403 -0.000243287 0.000457562 17 16 0.000539234 -0.001096949 -0.000253659 18 8 0.000051015 -0.000548183 -0.000299173 19 8 -0.000223726 0.000790961 0.000093529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004941939 RMS 0.001384907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892381 RMS 0.000708166 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06523 0.00356 0.00509 0.00929 0.01140 Eigenvalues --- 0.01250 0.01386 0.01592 0.01811 0.02277 Eigenvalues --- 0.02407 0.02637 0.02743 0.02938 0.02971 Eigenvalues --- 0.03506 0.03654 0.03871 0.04350 0.04615 Eigenvalues --- 0.04833 0.05219 0.05296 0.06378 0.10152 Eigenvalues --- 0.10488 0.10705 0.10907 0.11408 0.11575 Eigenvalues --- 0.14965 0.15355 0.16105 0.25738 0.25765 Eigenvalues --- 0.26176 0.26318 0.27033 0.27135 0.27711 Eigenvalues --- 0.28123 0.32213 0.37359 0.41687 0.47092 Eigenvalues --- 0.49987 0.51309 0.51906 0.53528 0.54349 Eigenvalues --- 0.72116 Eigenvectors required to have negative eigenvalues: R18 R15 D13 D16 D26 1 -0.62902 -0.56381 -0.19952 -0.19512 0.17127 D23 A31 A29 D51 A23 1 0.16849 0.16831 0.14334 -0.10845 0.10456 RFO step: Lambda0=2.235846980D-09 Lambda=-1.00912866D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03878059 RMS(Int)= 0.00102230 Iteration 2 RMS(Cart)= 0.00107395 RMS(Int)= 0.00026941 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00026941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75694 -0.00049 0.00000 -0.00506 -0.00504 2.75189 R2 2.55516 0.00325 0.00000 0.00834 0.00835 2.56351 R3 2.05995 0.00007 0.00000 -0.00034 -0.00034 2.05960 R4 2.75126 0.00243 0.00000 0.01182 0.01186 2.76312 R5 2.60803 -0.00327 0.00000 -0.01803 -0.01785 2.59018 R6 2.75810 -0.00053 0.00000 -0.00576 -0.00577 2.75233 R7 2.59039 0.00019 0.00000 0.00779 0.00765 2.59803 R8 2.55340 0.00389 0.00000 0.01100 0.01097 2.56437 R9 2.05953 0.00008 0.00000 0.00014 0.00014 2.05967 R10 2.73921 -0.00046 0.00000 -0.00435 -0.00437 2.73483 R11 2.05894 0.00010 0.00000 -0.00003 -0.00003 2.05891 R12 2.05895 0.00009 0.00000 -0.00002 -0.00002 2.05892 R13 2.05292 -0.00054 0.00000 -0.00127 -0.00127 2.05166 R14 2.04604 0.00032 0.00000 0.00253 0.00253 2.04857 R15 4.57172 -0.00096 0.00000 -0.10077 -0.10051 4.47121 R16 2.05101 0.00003 0.00000 0.00158 0.00158 2.05259 R17 2.05247 -0.00038 0.00000 -0.00499 -0.00499 2.04748 R18 4.39584 0.00051 0.00000 0.08495 0.08465 4.48049 R19 2.69089 -0.00029 0.00000 -0.00014 -0.00014 2.69076 R20 2.69400 0.00015 0.00000 -0.00024 -0.00024 2.69376 A1 2.12081 -0.00008 0.00000 -0.00195 -0.00199 2.11883 A2 2.04456 -0.00018 0.00000 -0.00009 -0.00007 2.04449 A3 2.11766 0.00026 0.00000 0.00207 0.00209 2.11975 A4 2.05595 0.00052 0.00000 0.00477 0.00455 2.06050 A5 2.10883 0.00013 0.00000 0.01599 0.01604 2.12487 A6 2.10051 -0.00064 0.00000 -0.01714 -0.01716 2.08335 A7 2.06209 -0.00023 0.00000 -0.00481 -0.00478 2.05731 A8 2.08789 0.00066 0.00000 0.00512 0.00483 2.09272 A9 2.12144 -0.00046 0.00000 -0.00424 -0.00433 2.11710 A10 2.11848 0.00004 0.00000 0.00136 0.00126 2.11975 A11 2.04370 -0.00024 0.00000 0.00096 0.00100 2.04470 A12 2.12077 0.00021 0.00000 -0.00216 -0.00212 2.11865 A13 2.10388 -0.00005 0.00000 0.00123 0.00112 2.10500 A14 2.12322 0.00026 0.00000 -0.00101 -0.00097 2.12225 A15 2.05607 -0.00021 0.00000 -0.00019 -0.00015 2.05592 A16 2.10515 -0.00019 0.00000 -0.00069 -0.00076 2.10438 A17 2.12224 0.00031 0.00000 0.00042 0.00046 2.12269 A18 2.05580 -0.00013 0.00000 0.00027 0.00031 2.05611 A19 2.17079 -0.00044 0.00000 -0.00883 -0.00957 2.16122 A20 2.12223 0.00054 0.00000 -0.00054 -0.00049 2.12175 A21 1.58117 -0.00063 0.00000 0.00982 0.00960 1.59077 A22 1.94887 -0.00004 0.00000 0.00072 0.00095 1.94982 A23 1.40756 0.00032 0.00000 0.04016 0.04073 1.44829 A24 2.00297 -0.00001 0.00000 -0.02451 -0.02456 1.97842 A25 2.17265 0.00013 0.00000 -0.00735 -0.00857 2.16408 A26 2.09877 -0.00033 0.00000 0.01926 0.01916 2.11793 A27 1.61757 0.00024 0.00000 -0.02700 -0.02718 1.59039 A28 1.95019 0.00027 0.00000 0.00148 0.00197 1.95216 A29 1.48811 -0.00070 0.00000 -0.04335 -0.04383 1.44428 A30 1.94610 0.00029 0.00000 0.03326 0.03367 1.97977 A31 1.27804 0.00033 0.00000 -0.00241 -0.00284 1.27520 A32 2.04225 0.00011 0.00000 -0.05892 -0.05840 1.98384 A33 1.81871 -0.00014 0.00000 0.04870 0.04883 1.86753 A34 1.94437 -0.00022 0.00000 0.01940 0.01938 1.96375 A35 1.89765 0.00000 0.00000 -0.00836 -0.00825 1.88940 A36 2.24532 0.00005 0.00000 0.00008 0.00000 2.24532 D1 0.00409 0.00021 0.00000 0.02300 0.02310 0.02719 D2 2.94423 0.00023 0.00000 0.04108 0.04140 2.98563 D3 3.12729 0.00020 0.00000 0.02531 0.02533 -3.13057 D4 -0.21575 0.00022 0.00000 0.04339 0.04362 -0.17213 D5 -0.00015 -0.00028 0.00000 -0.02668 -0.02662 -0.02677 D6 -3.13958 -0.00029 0.00000 -0.02636 -0.02636 3.11724 D7 -3.12258 -0.00027 0.00000 -0.02906 -0.02891 3.13169 D8 0.02117 -0.00027 0.00000 -0.02874 -0.02866 -0.00749 D9 -0.00394 0.00008 0.00000 0.00280 0.00260 -0.00134 D10 2.97600 -0.00019 0.00000 -0.02438 -0.02476 2.95123 D11 -2.94509 -0.00003 0.00000 -0.01916 -0.01918 -2.96426 D12 0.03485 -0.00030 0.00000 -0.04634 -0.04654 -0.01169 D13 2.63170 0.00052 0.00000 0.07109 0.07083 2.70253 D14 -0.10899 0.00024 0.00000 0.02862 0.02847 -0.08052 D15 -2.14890 -0.00016 0.00000 0.00000 -0.00041 -2.14931 D16 -0.71647 0.00068 0.00000 0.09227 0.09192 -0.62455 D17 2.82602 0.00040 0.00000 0.04980 0.04956 2.87559 D18 0.78611 -0.00001 0.00000 0.02118 0.02068 0.80679 D19 -0.00009 -0.00030 0.00000 -0.02563 -0.02547 -0.02556 D20 -3.11866 -0.00035 0.00000 -0.03373 -0.03366 3.13087 D21 -2.97676 -0.00014 0.00000 0.00119 0.00141 -2.97535 D22 0.18786 -0.00018 0.00000 -0.00690 -0.00679 0.18107 D23 0.59071 0.00010 0.00000 0.05162 0.05153 0.64224 D24 -2.88137 0.00036 0.00000 0.01813 0.01819 -2.86317 D25 -0.78911 0.00009 0.00000 -0.00517 -0.00530 -0.79441 D26 -2.71819 -0.00015 0.00000 0.02348 0.02320 -2.69498 D27 0.09292 0.00010 0.00000 -0.01001 -0.01013 0.08279 D28 2.18517 -0.00016 0.00000 -0.03332 -0.03362 2.15155 D29 0.00414 0.00024 0.00000 0.02319 0.02321 0.02735 D30 -3.13320 0.00015 0.00000 0.01387 0.01385 -3.11935 D31 3.12169 0.00029 0.00000 0.03169 0.03179 -3.12970 D32 -0.01565 0.00020 0.00000 0.02237 0.02243 0.00678 D33 -0.00410 0.00006 0.00000 0.00330 0.00325 -0.00085 D34 3.13541 0.00006 0.00000 0.00299 0.00301 3.13842 D35 3.13340 0.00014 0.00000 0.01227 0.01226 -3.13752 D36 -0.01027 0.00015 0.00000 0.01196 0.01202 0.00175 D37 0.88014 -0.00060 0.00000 0.00431 0.00438 0.88452 D38 -0.96839 -0.00048 0.00000 -0.02654 -0.02633 -0.99472 D39 2.72393 -0.00051 0.00000 -0.01677 -0.01666 2.70727 D40 -1.29786 -0.00024 0.00000 0.01929 0.01892 -1.27894 D41 3.13680 -0.00012 0.00000 -0.01156 -0.01179 3.12501 D42 0.54594 -0.00016 0.00000 -0.00179 -0.00212 0.54382 D43 3.07185 -0.00034 0.00000 0.00093 0.00092 3.07276 D44 1.22331 -0.00022 0.00000 -0.02992 -0.02979 1.19352 D45 -1.36755 -0.00025 0.00000 -0.02015 -0.02012 -1.38767 D46 -0.86168 -0.00073 0.00000 -0.03123 -0.03179 -0.89347 D47 1.11122 -0.00048 0.00000 -0.09906 -0.09972 1.01150 D48 -2.60171 -0.00069 0.00000 -0.08541 -0.08582 -2.68753 D49 1.30938 -0.00062 0.00000 -0.03676 -0.03621 1.27317 D50 -3.00091 -0.00037 0.00000 -0.10459 -0.10413 -3.10504 D51 -0.43065 -0.00057 0.00000 -0.09094 -0.09024 -0.52089 D52 -3.02747 -0.00059 0.00000 -0.04990 -0.05014 -3.07761 D53 -1.05457 -0.00033 0.00000 -0.11773 -0.11806 -1.17264 D54 1.51568 -0.00054 0.00000 -0.10408 -0.10417 1.41151 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.232673 0.001800 NO RMS Displacement 0.038863 0.001200 NO Predicted change in Energy=-5.755808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.988048 1.400582 0.125696 2 6 0 0.805588 0.748382 -0.419334 3 6 0 0.789440 -0.712707 -0.473501 4 6 0 1.959693 -1.425424 0.020311 5 6 0 3.046826 -0.762396 0.489358 6 6 0 3.061157 0.683722 0.543762 7 1 0 1.979828 2.489592 0.168793 8 1 0 1.930906 -2.514366 -0.016080 9 1 0 3.931460 -1.292820 0.840276 10 1 0 3.956423 1.168903 0.931298 11 6 0 -0.379357 -1.374872 -0.766038 12 1 0 -1.115721 -1.015378 -1.478256 13 6 0 -0.347680 1.443320 -0.675772 14 1 0 -1.089476 1.139570 -1.408761 15 1 0 -0.445365 2.489921 -0.413059 16 1 0 -0.495954 -2.434447 -0.568853 17 16 0 -1.588092 -0.002787 0.735494 18 8 0 -1.083881 -0.029955 2.066842 19 8 0 -2.944488 0.000777 0.297135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456239 0.000000 3 C 2.502336 1.462182 0.000000 4 C 2.828112 2.500136 1.456471 0.000000 5 C 2.435515 2.851547 2.454660 1.357007 0.000000 6 C 1.356551 2.453432 2.854039 2.436334 1.447212 7 H 1.089894 2.180951 3.476246 3.917883 3.437539 8 H 3.917931 3.474835 2.181320 1.089930 2.137789 9 H 3.397335 3.940076 3.454683 2.139578 1.089528 10 H 2.139432 3.453810 3.942550 3.398141 2.180045 11 C 3.755388 2.456117 1.374819 2.468209 3.699983 12 H 4.247694 2.814888 2.175035 3.445578 4.611106 13 C 2.469778 1.370666 2.445896 3.746758 4.212527 14 H 3.448745 2.173307 2.799280 4.233069 4.932477 15 H 2.720003 2.144266 3.432960 4.615413 4.856677 16 H 4.621700 3.441914 2.150749 2.719457 4.057937 17 S 3.889740 2.761809 2.760130 3.888723 4.703196 18 O 3.905283 3.218225 3.229369 3.924152 4.481926 19 O 5.130182 3.890413 3.878809 5.114849 6.042783 6 7 8 9 10 6 C 0.000000 7 H 2.138000 0.000000 8 H 3.437827 5.007612 0.000000 9 H 2.179923 4.308874 2.495544 0.000000 10 H 1.089535 2.496510 4.308912 2.463531 0.000000 11 C 4.217882 4.623175 2.682946 4.601100 5.305726 12 H 4.941842 4.957823 3.696871 5.561169 6.025253 13 C 3.699247 2.687987 4.614155 5.300557 4.602530 14 H 4.609545 3.705653 4.941004 6.015355 5.562179 15 H 4.058763 2.494015 5.554020 5.919170 4.788332 16 H 4.859417 5.560556 2.490300 4.784450 5.921001 17 S 4.703571 4.388982 4.388194 5.669270 5.670348 18 O 4.473304 4.397388 4.427167 5.315349 5.303903 19 O 6.049382 5.519019 5.494863 7.017625 7.027750 11 12 13 14 15 11 C 0.000000 12 H 1.085690 0.000000 13 C 2.819815 2.697973 0.000000 14 H 2.690684 2.156228 1.086185 0.000000 15 H 3.881440 3.724398 1.083482 1.797150 0.000000 16 H 1.084055 1.795795 3.882073 3.719047 4.927091 17 S 2.366064 2.479751 2.370974 2.480208 2.972977 18 O 3.214088 3.679645 3.199135 3.667102 3.592685 19 O 3.098814 2.743898 3.125842 2.765502 3.598031 16 17 18 19 16 H 0.000000 17 S 2.967669 0.000000 18 O 3.615816 1.423886 0.000000 19 O 3.560277 1.425476 2.568008 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796749 1.410731 -0.073585 2 6 0 0.654726 0.724318 -0.661167 3 6 0 0.649589 -0.737793 -0.647652 4 6 0 1.789725 -1.417255 -0.047877 5 6 0 2.841391 -0.724331 0.457417 6 6 0 2.844777 0.722821 0.444726 7 1 0 1.780189 2.500466 -0.082225 8 1 0 1.768925 -2.506909 -0.034898 9 1 0 3.704639 -1.230665 0.888114 10 1 0 3.711069 1.232750 0.864960 11 6 0 -0.494806 -1.422314 -0.982193 12 1 0 -1.186225 -1.102310 -1.755666 13 6 0 -0.483466 1.397192 -1.022397 14 1 0 -1.175565 1.053681 -1.785809 15 1 0 -0.603056 2.454045 -0.815777 16 1 0 -0.618244 -2.472489 -0.743300 17 16 0 -1.803652 0.008223 0.373810 18 8 0 -1.385004 0.047069 1.734206 19 8 0 -3.129422 -0.019613 -0.149202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0015982 0.7047496 0.6585598 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 337.9458212603 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 -0.042419 -0.003078 0.004794 Ang= -4.91 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) = 0.407258635772E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0001 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 0.001882073 -0.000656325 0.000548037 2 6 0.001504194 -0.003273571 -0.000101014 3 6 -0.000135644 -0.000380160 0.001062129 4 6 0.002281936 0.000784373 0.000831934 5 6 -0.001841900 -0.001428967 -0.000861099 6 6 -0.001430135 0.001245142 -0.000842445 7 1 0.000095759 -0.000055806 -0.000007984 8 1 0.000128606 0.000072605 -0.000064310 9 1 -0.000117367 -0.000041870 0.000018357 10 1 -0.000151593 0.000036420 0.000115825 11 6 0.001069628 0.000687020 -0.000547813 12 1 -0.000389929 -0.000168944 -0.000160542 13 6 -0.002308445 0.002307716 -0.001052769 14 1 -0.000136764 0.000393135 -0.000121249 15 1 -0.000176069 0.000250305 0.000218365 16 1 0.000408515 0.000274898 0.000175985 17 16 -0.000616994 -0.000060061 0.000601640 18 8 -0.000139806 -0.000178938 0.000312480 19 8 0.000073933 0.000193028 -0.000125526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273571 RMS 0.000946678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260647 RMS 0.000502511 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06502 0.00504 0.00561 0.00822 0.01016 Eigenvalues --- 0.01234 0.01380 0.01529 0.01914 0.02276 Eigenvalues --- 0.02354 0.02655 0.02742 0.02892 0.02965 Eigenvalues --- 0.03537 0.03680 0.03944 0.04296 0.04629 Eigenvalues --- 0.04733 0.05263 0.05305 0.06379 0.10099 Eigenvalues --- 0.10637 0.10810 0.10912 0.11397 0.11625 Eigenvalues --- 0.14981 0.15364 0.16097 0.25746 0.25766 Eigenvalues --- 0.26189 0.26321 0.27056 0.27132 0.27711 Eigenvalues --- 0.28123 0.32536 0.37909 0.41820 0.47292 Eigenvalues --- 0.49987 0.51311 0.51982 0.53542 0.54343 Eigenvalues --- 0.72351 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D13 A31 1 -0.59998 -0.57825 -0.23658 -0.20101 0.16587 D26 D23 A29 D51 A23 1 0.15526 0.15206 0.13967 -0.11630 0.10428 RFO step: Lambda0=5.751220088D-06 Lambda=-1.52987154D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01422366 RMS(Int)= 0.00011257 Iteration 2 RMS(Cart)= 0.00012296 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75189 0.00036 0.00000 0.00225 0.00225 2.75414 R2 2.56351 -0.00190 0.00000 -0.00364 -0.00364 2.55987 R3 2.05960 -0.00006 0.00000 -0.00001 -0.00001 2.05959 R4 2.76312 -0.00066 0.00000 -0.00504 -0.00506 2.75807 R5 2.59018 0.00326 0.00000 0.00922 0.00922 2.59941 R6 2.75233 0.00040 0.00000 0.00157 0.00157 2.75390 R7 2.59803 -0.00059 0.00000 -0.00126 -0.00127 2.59676 R8 2.56437 -0.00242 0.00000 -0.00460 -0.00460 2.55977 R9 2.05967 -0.00007 0.00000 -0.00007 -0.00007 2.05960 R10 2.73483 0.00040 0.00000 0.00156 0.00157 2.73640 R11 2.05891 -0.00007 0.00000 0.00005 0.00005 2.05896 R12 2.05892 -0.00007 0.00000 0.00001 0.00001 2.05893 R13 2.05166 0.00031 0.00000 0.00027 0.00027 2.05192 R14 2.04857 -0.00028 0.00000 -0.00020 -0.00020 2.04837 R15 4.47121 0.00080 0.00000 0.00077 0.00078 4.47200 R16 2.05259 0.00007 0.00000 -0.00042 -0.00042 2.05217 R17 2.04748 0.00031 0.00000 0.00066 0.00066 2.04814 R18 4.48049 0.00056 0.00000 -0.00098 -0.00099 4.47951 R19 2.69076 0.00025 0.00000 0.00033 0.00033 2.69108 R20 2.69376 -0.00003 0.00000 0.00087 0.00087 2.69463 A1 2.11883 -0.00004 0.00000 0.00012 0.00012 2.11894 A2 2.04449 0.00011 0.00000 0.00012 0.00012 2.04462 A3 2.11975 -0.00007 0.00000 -0.00024 -0.00024 2.11951 A4 2.06050 -0.00037 0.00000 -0.00148 -0.00148 2.05902 A5 2.12487 -0.00011 0.00000 -0.00643 -0.00643 2.11845 A6 2.08335 0.00048 0.00000 0.00867 0.00865 2.09200 A7 2.05731 0.00010 0.00000 0.00195 0.00196 2.05926 A8 2.09272 -0.00043 0.00000 -0.00195 -0.00200 2.09072 A9 2.11710 0.00036 0.00000 0.00133 0.00134 2.11845 A10 2.11975 -0.00008 0.00000 -0.00081 -0.00082 2.11893 A11 2.04470 0.00013 0.00000 -0.00011 -0.00011 2.04458 A12 2.11865 -0.00005 0.00000 0.00091 0.00091 2.11956 A13 2.10500 0.00015 0.00000 -0.00020 -0.00020 2.10480 A14 2.12225 -0.00016 0.00000 0.00042 0.00042 2.12267 A15 2.05592 0.00001 0.00000 -0.00023 -0.00023 2.05570 A16 2.10438 0.00024 0.00000 0.00043 0.00043 2.10481 A17 2.12269 -0.00020 0.00000 -0.00003 -0.00003 2.12266 A18 2.05611 -0.00004 0.00000 -0.00041 -0.00041 2.05570 A19 2.16122 0.00045 0.00000 0.00430 0.00429 2.16551 A20 2.12175 -0.00057 0.00000 -0.00690 -0.00689 2.11485 A21 1.59077 0.00057 0.00000 0.00591 0.00591 1.59668 A22 1.94982 0.00007 0.00000 0.00292 0.00292 1.95275 A23 1.44829 -0.00021 0.00000 0.00002 0.00000 1.44829 A24 1.97842 -0.00012 0.00000 -0.00576 -0.00576 1.97266 A25 2.16408 -0.00021 0.00000 0.00168 0.00168 2.16576 A26 2.11793 0.00045 0.00000 -0.00101 -0.00101 2.11693 A27 1.59039 -0.00053 0.00000 0.00169 0.00164 1.59203 A28 1.95216 -0.00020 0.00000 -0.00182 -0.00183 1.95033 A29 1.44428 0.00026 0.00000 0.00117 0.00118 1.44546 A30 1.97977 0.00011 0.00000 0.00098 0.00101 1.98078 A31 1.27520 -0.00001 0.00000 0.00392 0.00388 1.27908 A32 1.98384 -0.00032 0.00000 0.00086 0.00080 1.98465 A33 1.86753 0.00035 0.00000 0.00006 0.00008 1.86761 A34 1.96375 0.00039 0.00000 0.01658 0.01658 1.98034 A35 1.88940 -0.00036 0.00000 -0.01448 -0.01447 1.87493 A36 2.24532 -0.00004 0.00000 -0.00368 -0.00366 2.24166 D1 0.02719 -0.00003 0.00000 -0.00099 -0.00099 0.02621 D2 2.98563 0.00005 0.00000 0.00469 0.00466 2.99029 D3 -3.13057 -0.00002 0.00000 -0.00092 -0.00091 -3.13148 D4 -0.17213 0.00006 0.00000 0.00476 0.00473 -0.16740 D5 -0.02677 0.00002 0.00000 0.00035 0.00034 -0.02643 D6 3.11724 0.00009 0.00000 0.00301 0.00301 3.12026 D7 3.13169 0.00002 0.00000 0.00027 0.00026 3.13195 D8 -0.00749 0.00009 0.00000 0.00294 0.00294 -0.00455 D9 -0.00134 -0.00002 0.00000 0.00102 0.00102 -0.00032 D10 2.95123 0.00018 0.00000 0.00891 0.00891 2.96014 D11 -2.96426 -0.00004 0.00000 -0.00291 -0.00292 -2.96719 D12 -0.01169 0.00016 0.00000 0.00498 0.00496 -0.00672 D13 2.70253 -0.00008 0.00000 -0.01754 -0.01753 2.68500 D14 -0.08052 -0.00018 0.00000 -0.01308 -0.01309 -0.09360 D15 -2.14931 -0.00010 0.00000 -0.01511 -0.01512 -2.16443 D16 -0.62455 -0.00008 0.00000 -0.01285 -0.01285 -0.63740 D17 2.87559 -0.00019 0.00000 -0.00839 -0.00841 2.86718 D18 0.80679 -0.00010 0.00000 -0.01042 -0.01044 0.79635 D19 -0.02556 0.00005 0.00000 -0.00047 -0.00047 -0.02603 D20 3.13087 0.00008 0.00000 0.00065 0.00066 3.13152 D21 -2.97535 -0.00006 0.00000 -0.00810 -0.00811 -2.98346 D22 0.18107 -0.00003 0.00000 -0.00698 -0.00699 0.17408 D23 0.64224 0.00004 0.00000 0.00830 0.00832 0.65055 D24 -2.86317 -0.00012 0.00000 0.00994 0.00994 -2.85323 D25 -0.79441 -0.00006 0.00000 0.00460 0.00461 -0.78980 D26 -2.69498 0.00021 0.00000 0.01652 0.01653 -2.67846 D27 0.08279 0.00006 0.00000 0.01815 0.01815 0.10094 D28 2.15155 0.00011 0.00000 0.01282 0.01282 2.16437 D29 0.02735 -0.00005 0.00000 -0.00019 -0.00019 0.02716 D30 -3.11935 -0.00006 0.00000 -0.00093 -0.00093 -3.12029 D31 -3.12970 -0.00007 0.00000 -0.00137 -0.00137 -3.13107 D32 0.00678 -0.00008 0.00000 -0.00212 -0.00212 0.00466 D33 -0.00085 0.00001 0.00000 0.00024 0.00024 -0.00061 D34 3.13842 -0.00006 0.00000 -0.00233 -0.00233 3.13608 D35 -3.13752 0.00002 0.00000 0.00095 0.00096 -3.13656 D36 0.00175 -0.00005 0.00000 -0.00162 -0.00162 0.00013 D37 0.88452 0.00060 0.00000 -0.00556 -0.00557 0.87895 D38 -0.99472 0.00012 0.00000 -0.02517 -0.02518 -1.01990 D39 2.70727 0.00013 0.00000 -0.02017 -0.02017 2.68711 D40 -1.27894 0.00021 0.00000 -0.00910 -0.00911 -1.28805 D41 3.12501 -0.00027 0.00000 -0.02871 -0.02872 3.09629 D42 0.54382 -0.00026 0.00000 -0.02371 -0.02371 0.52011 D43 3.07276 0.00022 0.00000 -0.01211 -0.01212 3.06065 D44 1.19352 -0.00026 0.00000 -0.03172 -0.03172 1.16180 D45 -1.38767 -0.00024 0.00000 -0.02672 -0.02671 -1.41438 D46 -0.89347 0.00070 0.00000 0.01359 0.01354 -0.87994 D47 1.01150 0.00027 0.00000 0.01287 0.01289 1.02439 D48 -2.68753 0.00023 0.00000 0.00903 0.00902 -2.67851 D49 1.27317 0.00054 0.00000 0.01497 0.01493 1.28810 D50 -3.10504 0.00012 0.00000 0.01426 0.01428 -3.09076 D51 -0.52089 0.00008 0.00000 0.01041 0.01042 -0.51048 D52 -3.07761 0.00044 0.00000 0.01349 0.01346 -3.06416 D53 -1.17264 0.00001 0.00000 0.01278 0.01281 -1.15983 D54 1.41151 -0.00003 0.00000 0.00893 0.00894 1.42045 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.082152 0.001800 NO RMS Displacement 0.014220 0.001200 NO Predicted change in Energy=-7.422901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991247 1.398316 0.122349 2 6 0 0.804368 0.743685 -0.413261 3 6 0 0.791339 -0.714862 -0.464552 4 6 0 1.965916 -1.426805 0.022514 5 6 0 3.053514 -0.762896 0.482106 6 6 0 3.066370 0.684172 0.533588 7 1 0 1.982692 2.487396 0.163407 8 1 0 1.937646 -2.515747 -0.013170 9 1 0 3.941048 -1.291317 0.828777 10 1 0 3.962956 1.170795 0.916250 11 6 0 -0.376440 -1.377278 -0.757423 12 1 0 -1.111209 -1.026361 -1.475756 13 6 0 -0.349697 1.448251 -0.665950 14 1 0 -1.091552 1.156875 -1.403556 15 1 0 -0.441683 2.493687 -0.395228 16 1 0 -0.489408 -2.434738 -0.547735 17 16 0 -1.601104 -0.002786 0.729585 18 8 0 -1.127354 -0.046811 2.071810 19 8 0 -2.949293 0.016041 0.265555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457430 0.000000 3 C 2.499950 1.459507 0.000000 4 C 2.826998 2.500024 1.457301 0.000000 5 C 2.434887 2.851338 2.452735 1.354574 0.000000 6 C 1.354625 2.452900 2.851201 2.434835 1.448041 7 H 1.089887 2.182091 3.473919 3.916772 3.436950 8 H 3.916775 3.473944 2.181961 1.089893 2.136105 9 H 3.396305 3.939880 3.453356 2.137654 1.089553 10 H 2.137681 3.453506 3.939730 3.396242 2.180533 11 C 3.752847 2.451783 1.374146 2.469289 3.698444 12 H 4.249497 2.816272 2.176982 3.445847 4.609507 13 C 2.470613 1.375548 2.453891 3.755262 4.217707 14 H 3.448236 2.178514 2.816097 4.249375 4.941945 15 H 2.717880 2.148365 3.438013 4.619664 4.857103 16 H 4.614646 3.434284 2.145974 2.714724 4.050670 17 S 3.903435 2.765793 2.767092 3.905305 4.722762 18 O 3.951514 3.245306 3.249740 3.958828 4.529856 19 O 5.132263 3.883326 3.880670 5.128367 6.057007 6 7 8 9 10 6 C 0.000000 7 H 2.136119 0.000000 8 H 3.436923 5.006460 0.000000 9 H 2.180540 4.307730 2.494338 0.000000 10 H 1.089540 2.494324 4.307701 2.463762 0.000000 11 C 4.215356 4.620513 2.684217 4.600448 5.303227 12 H 4.941209 4.960400 3.694989 5.559350 6.024644 13 C 3.700300 2.684715 4.622915 5.305651 4.602099 14 H 4.611322 3.698194 4.959573 6.025281 5.561452 15 H 4.055056 2.487912 5.558921 5.918849 4.782349 16 H 4.851847 5.553774 2.486547 4.778194 5.913262 17 S 4.721825 4.400586 4.403340 5.690834 5.689543 18 O 4.526343 4.442589 4.453876 5.364944 5.359957 19 O 6.058584 5.517473 5.510881 7.035851 7.038185 11 12 13 14 15 11 C 0.000000 12 H 1.085832 0.000000 13 C 2.827136 2.712820 0.000000 14 H 2.711237 2.184518 1.085961 0.000000 15 H 3.888420 3.742531 1.083830 1.796141 0.000000 16 H 1.083952 1.797605 3.887299 3.740948 4.931015 17 S 2.366478 2.480168 2.370453 2.480877 2.973523 18 O 3.215365 3.680353 3.214854 3.678085 3.607014 19 O 3.099579 2.738123 3.110759 2.745658 3.586568 16 17 18 19 16 H 0.000000 17 S 2.963411 0.000000 18 O 3.601553 1.424059 0.000000 19 O 3.566341 1.425935 2.566314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802644 1.412484 -0.059045 2 6 0 0.656826 0.728298 -0.644785 3 6 0 0.656817 -0.731208 -0.643350 4 6 0 1.802562 -1.414512 -0.056758 5 6 0 2.854104 -0.724691 0.446510 6 6 0 2.854004 0.723349 0.445675 7 1 0 1.784230 2.502216 -0.058529 8 1 0 1.783884 -2.504242 -0.054263 9 1 0 3.721154 -1.232250 0.868093 10 1 0 3.721028 1.231512 0.866554 11 6 0 -0.485410 -1.414235 -0.985505 12 1 0 -1.175065 -1.096110 -1.761522 13 6 0 -0.483386 1.412881 -0.996057 14 1 0 -1.174604 1.088398 -1.768224 15 1 0 -0.599453 2.466545 -0.770209 16 1 0 -0.604509 -2.464402 -0.744847 17 16 0 -1.811772 0.002020 0.369193 18 8 0 -1.424531 0.010767 1.739562 19 8 0 -3.127628 -0.008039 -0.180093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060719 0.7005578 0.6540371 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 337.6720310917 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005718 0.001702 -0.000616 Ang= -0.69 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) = 0.400989803956E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0001 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 -0.000473165 0.000144327 -0.000048093 2 6 -0.000826365 0.001051864 -0.000678731 3 6 0.000177296 0.000193170 0.000428575 4 6 -0.000361148 -0.000172236 -0.000000275 5 6 0.000345405 0.000194159 0.000170355 6 6 0.000295313 -0.000177758 0.000065909 7 1 -0.000004411 0.000012610 -0.000052846 8 1 0.000011863 -0.000010733 -0.000071145 9 1 0.000022765 0.000015541 -0.000002584 10 1 0.000013538 -0.000012109 0.000017042 11 6 -0.000377946 -0.000072210 0.000103269 12 1 -0.000134018 -0.000040806 0.000034187 13 6 0.000933360 -0.001003622 0.000234645 14 1 0.000062941 0.000007959 0.000058442 15 1 0.000100943 -0.000103924 0.000176881 16 1 0.000022400 -0.000097073 -0.000229231 17 16 -0.000081580 0.000002148 -0.000087787 18 8 0.000103253 -0.000022338 -0.000036533 19 8 0.000169554 0.000091031 -0.000082079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051864 RMS 0.000311594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407332 RMS 0.000170782 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06463 0.00237 0.00552 0.00923 0.01051 Eigenvalues --- 0.01239 0.01394 0.01577 0.01888 0.02279 Eigenvalues --- 0.02347 0.02651 0.02743 0.02918 0.02966 Eigenvalues --- 0.03536 0.03649 0.03965 0.04228 0.04607 Eigenvalues --- 0.04680 0.05249 0.05302 0.06408 0.10090 Eigenvalues --- 0.10623 0.10853 0.10916 0.11391 0.11645 Eigenvalues --- 0.14988 0.15368 0.16127 0.25744 0.25767 Eigenvalues --- 0.26194 0.26322 0.27069 0.27135 0.27711 Eigenvalues --- 0.28123 0.32668 0.38089 0.41955 0.47334 Eigenvalues --- 0.49986 0.51311 0.52041 0.53569 0.54344 Eigenvalues --- 0.72489 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D13 A31 1 -0.61245 -0.57071 -0.22827 -0.19518 0.16795 D23 D26 A29 D51 A23 1 0.16049 0.16006 0.13326 -0.11389 0.10716 RFO step: Lambda0=4.513789618D-07 Lambda=-2.58200591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00911948 RMS(Int)= 0.00006068 Iteration 2 RMS(Cart)= 0.00006291 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75414 -0.00014 0.00000 -0.00034 -0.00035 2.75380 R2 2.55987 0.00037 0.00000 0.00108 0.00108 2.56095 R3 2.05959 0.00001 0.00000 0.00003 0.00003 2.05962 R4 2.75807 0.00011 0.00000 0.00009 0.00008 2.75815 R5 2.59941 -0.00141 0.00000 -0.00626 -0.00627 2.59313 R6 2.75390 0.00003 0.00000 -0.00065 -0.00065 2.75325 R7 2.59676 0.00040 0.00000 0.00201 0.00201 2.59877 R8 2.55977 0.00044 0.00000 0.00142 0.00142 2.56120 R9 2.05960 0.00001 0.00000 0.00004 0.00004 2.05964 R10 2.73640 -0.00001 0.00000 -0.00106 -0.00105 2.73535 R11 2.05896 0.00001 0.00000 -0.00007 -0.00007 2.05889 R12 2.05893 0.00001 0.00000 -0.00002 -0.00002 2.05892 R13 2.05192 0.00005 0.00000 0.00005 0.00005 2.05197 R14 2.04837 0.00005 0.00000 0.00018 0.00018 2.04855 R15 4.47200 -0.00020 0.00000 -0.00090 -0.00089 4.47111 R16 2.05217 -0.00008 0.00000 -0.00036 -0.00036 2.05181 R17 2.04814 -0.00006 0.00000 0.00069 0.00069 2.04883 R18 4.47951 -0.00020 0.00000 0.00227 0.00227 4.48178 R19 2.69108 0.00000 0.00000 -0.00032 -0.00032 2.69076 R20 2.69463 -0.00013 0.00000 0.00029 0.00029 2.69492 A1 2.11894 0.00002 0.00000 0.00061 0.00061 2.11955 A2 2.04462 -0.00003 0.00000 -0.00013 -0.00013 2.04449 A3 2.11951 0.00002 0.00000 -0.00051 -0.00051 2.11900 A4 2.05902 0.00006 0.00000 -0.00038 -0.00038 2.05864 A5 2.11845 -0.00015 0.00000 -0.00080 -0.00079 2.11766 A6 2.09200 0.00007 0.00000 0.00010 0.00007 2.09207 A7 2.05926 0.00001 0.00000 -0.00005 -0.00005 2.05921 A8 2.09072 -0.00008 0.00000 0.00209 0.00207 2.09280 A9 2.11845 0.00008 0.00000 -0.00160 -0.00159 2.11686 A10 2.11893 -0.00002 0.00000 0.00048 0.00047 2.11940 A11 2.04458 -0.00001 0.00000 0.00023 0.00023 2.04482 A12 2.11956 0.00003 0.00000 -0.00075 -0.00075 2.11880 A13 2.10480 -0.00005 0.00000 -0.00041 -0.00041 2.10439 A14 2.12267 0.00005 0.00000 -0.00014 -0.00014 2.12253 A15 2.05570 0.00000 0.00000 0.00056 0.00056 2.05625 A16 2.10481 -0.00002 0.00000 -0.00033 -0.00033 2.10448 A17 2.12266 0.00003 0.00000 -0.00014 -0.00014 2.12252 A18 2.05570 -0.00001 0.00000 0.00047 0.00047 2.05617 A19 2.16551 -0.00006 0.00000 -0.00088 -0.00088 2.16463 A20 2.11485 0.00013 0.00000 0.00053 0.00053 2.11538 A21 1.59668 -0.00018 0.00000 0.00059 0.00058 1.59726 A22 1.95275 -0.00008 0.00000 -0.00024 -0.00024 1.95251 A23 1.44829 0.00007 0.00000 -0.00182 -0.00182 1.44647 A24 1.97266 0.00014 0.00000 0.00267 0.00267 1.97533 A25 2.16576 0.00014 0.00000 0.00597 0.00597 2.17173 A26 2.11693 -0.00021 0.00000 -0.00565 -0.00564 2.11129 A27 1.59203 0.00021 0.00000 0.00600 0.00599 1.59802 A28 1.95033 0.00008 0.00000 0.00119 0.00117 1.95150 A29 1.44546 -0.00009 0.00000 -0.00663 -0.00664 1.43882 A30 1.98078 -0.00011 0.00000 -0.00270 -0.00269 1.97809 A31 1.27908 -0.00005 0.00000 0.00056 0.00054 1.27963 A32 1.98465 0.00002 0.00000 0.00428 0.00424 1.98888 A33 1.86761 -0.00006 0.00000 -0.00542 -0.00543 1.86218 A34 1.98034 -0.00008 0.00000 0.01354 0.01353 1.99387 A35 1.87493 -0.00001 0.00000 -0.01350 -0.01350 1.86143 A36 2.24166 0.00010 0.00000 0.00016 0.00019 2.24186 D1 0.02621 0.00004 0.00000 0.00121 0.00121 0.02742 D2 2.99029 -0.00003 0.00000 -0.00569 -0.00569 2.98460 D3 -3.13148 0.00001 0.00000 -0.00072 -0.00072 -3.13220 D4 -0.16740 -0.00006 0.00000 -0.00762 -0.00762 -0.17502 D5 -0.02643 -0.00002 0.00000 -0.00258 -0.00258 -0.02901 D6 3.12026 -0.00002 0.00000 -0.00169 -0.00169 3.11856 D7 3.13195 0.00002 0.00000 -0.00057 -0.00057 3.13138 D8 -0.00455 0.00002 0.00000 0.00032 0.00032 -0.00423 D9 -0.00032 -0.00005 0.00000 0.00132 0.00132 0.00100 D10 2.96014 0.00003 0.00000 0.00382 0.00382 2.96397 D11 -2.96719 0.00004 0.00000 0.00820 0.00820 -2.95899 D12 -0.00672 0.00012 0.00000 0.01070 0.01071 0.00398 D13 2.68500 0.00000 0.00000 0.00077 0.00077 2.68577 D14 -0.09360 -0.00003 0.00000 -0.00470 -0.00470 -0.09831 D15 -2.16443 0.00003 0.00000 -0.00361 -0.00360 -2.16803 D16 -0.63740 -0.00008 0.00000 -0.00631 -0.00631 -0.64371 D17 2.86718 -0.00010 0.00000 -0.01178 -0.01178 2.85540 D18 0.79635 -0.00005 0.00000 -0.01068 -0.01068 0.78568 D19 -0.02603 0.00003 0.00000 -0.00256 -0.00256 -0.02859 D20 3.13152 0.00006 0.00000 0.00062 0.00061 3.13214 D21 -2.98346 -0.00003 0.00000 -0.00551 -0.00550 -2.98897 D22 0.17408 0.00000 0.00000 -0.00233 -0.00233 0.17175 D23 0.65055 -0.00013 0.00000 -0.00497 -0.00497 0.64559 D24 -2.85323 -0.00018 0.00000 -0.00708 -0.00708 -2.86031 D25 -0.78980 -0.00010 0.00000 -0.00322 -0.00322 -0.79302 D26 -2.67846 -0.00006 0.00000 -0.00220 -0.00220 -2.68065 D27 0.10094 -0.00011 0.00000 -0.00431 -0.00431 0.09663 D28 2.16437 -0.00002 0.00000 -0.00045 -0.00045 2.16393 D29 0.02716 -0.00001 0.00000 0.00128 0.00128 0.02845 D30 -3.12029 0.00001 0.00000 0.00235 0.00235 -3.11793 D31 -3.13107 -0.00004 0.00000 -0.00202 -0.00202 -3.13309 D32 0.00466 -0.00002 0.00000 -0.00094 -0.00094 0.00372 D33 -0.00061 0.00000 0.00000 0.00135 0.00134 0.00073 D34 3.13608 0.00000 0.00000 0.00049 0.00048 3.13657 D35 -3.13656 -0.00002 0.00000 0.00031 0.00031 -3.13625 D36 0.00013 -0.00002 0.00000 -0.00055 -0.00055 -0.00042 D37 0.87895 -0.00015 0.00000 -0.00456 -0.00456 0.87439 D38 -1.01990 -0.00004 0.00000 -0.01901 -0.01902 -1.03892 D39 2.68711 -0.00016 0.00000 -0.01762 -0.01761 2.66950 D40 -1.28805 -0.00011 0.00000 -0.00369 -0.00369 -1.29174 D41 3.09629 0.00000 0.00000 -0.01814 -0.01815 3.07814 D42 0.52011 -0.00011 0.00000 -0.01675 -0.01674 0.50337 D43 3.06065 -0.00005 0.00000 -0.00276 -0.00276 3.05789 D44 1.16180 0.00006 0.00000 -0.01721 -0.01722 1.14458 D45 -1.41438 -0.00006 0.00000 -0.01582 -0.01581 -1.43019 D46 -0.87994 -0.00017 0.00000 0.00529 0.00530 -0.87464 D47 1.02439 -0.00015 0.00000 0.00794 0.00796 1.03235 D48 -2.67851 -0.00009 0.00000 0.00780 0.00779 -2.67072 D49 1.28810 -0.00006 0.00000 0.01089 0.01089 1.29899 D50 -3.09076 -0.00004 0.00000 0.01354 0.01355 -3.07721 D51 -0.51048 0.00002 0.00000 0.01340 0.01338 -0.49710 D52 -3.06416 -0.00001 0.00000 0.00934 0.00935 -3.05481 D53 -1.15983 0.00001 0.00000 0.01199 0.01201 -1.14781 D54 1.42045 0.00007 0.00000 0.01185 0.01184 1.43229 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.047641 0.001800 NO RMS Displacement 0.009115 0.001200 NO Predicted change in Energy=-1.270329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994014 1.399459 0.116154 2 6 0 0.805577 0.744721 -0.415358 3 6 0 0.791106 -0.714021 -0.461736 4 6 0 1.964887 -1.425238 0.027270 5 6 0 3.055279 -0.760976 0.481929 6 6 0 3.070275 0.685727 0.527011 7 1 0 1.987065 2.488716 0.153036 8 1 0 1.936058 -2.514287 -0.005166 9 1 0 3.942895 -1.289615 0.827938 10 1 0 3.968328 1.173215 0.905079 11 6 0 -0.376279 -1.379201 -0.754915 12 1 0 -1.111324 -1.028734 -1.473222 13 6 0 -0.347273 1.447659 -0.659946 14 1 0 -1.096318 1.162735 -1.392510 15 1 0 -0.434344 2.491402 -0.379770 16 1 0 -0.486938 -2.437461 -0.547566 17 16 0 -1.605161 -0.006006 0.729057 18 8 0 -1.152565 -0.062558 2.077917 19 8 0 -2.945925 0.024081 0.244107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457247 0.000000 3 C 2.499548 1.459551 0.000000 4 C 2.826245 2.499728 1.456955 0.000000 5 C 2.434657 2.851913 2.453403 1.355327 0.000000 6 C 1.355196 2.453650 2.851583 2.434706 1.447483 7 H 1.089903 2.181858 3.473584 3.916036 3.436532 8 H 3.916055 3.473814 2.181818 1.089914 2.136355 9 H 3.396453 3.940441 3.453743 2.138218 1.089515 10 H 2.138108 3.454006 3.940125 3.396510 2.180324 11 C 3.754730 2.454206 1.375211 2.468804 3.699672 12 H 4.250337 2.817575 2.177473 3.445543 4.610303 13 C 2.467038 1.372227 2.451133 3.751251 4.214180 14 H 3.447065 2.178707 2.819737 4.252570 4.944688 15 H 2.708358 2.142327 3.432664 4.611080 4.847469 16 H 4.617098 3.437202 2.147326 2.714126 4.051883 17 S 3.912166 2.772171 2.767918 3.905377 4.727658 18 O 3.985846 3.271458 3.263755 3.972475 4.554220 19 O 5.129428 3.876594 3.874068 5.124804 6.057006 6 7 8 9 10 6 C 0.000000 7 H 2.136345 0.000000 8 H 3.436531 5.005764 0.000000 9 H 2.180366 4.307731 2.494249 0.000000 10 H 1.089532 2.494296 4.307707 2.464169 0.000000 11 C 4.217344 4.622829 2.682806 4.600947 5.305282 12 H 4.942275 4.961571 3.694401 5.559544 6.025593 13 C 3.697167 2.682140 4.619454 5.302076 4.598808 14 H 4.612222 3.695157 4.963922 6.028107 5.561444 15 H 4.045376 2.479337 5.551221 5.908880 4.771999 16 H 4.854150 5.556865 2.484152 4.778387 5.915788 17 S 4.730646 4.411295 4.401226 5.695468 5.699590 18 O 4.560440 4.480116 4.459799 5.388119 5.396872 19 O 6.059081 5.515171 5.508104 7.037222 7.040190 11 12 13 14 15 11 C 0.000000 12 H 1.085856 0.000000 13 C 2.828603 2.716195 0.000000 14 H 2.717797 2.193006 1.085772 0.000000 15 H 3.889174 3.747706 1.084195 1.797000 0.000000 16 H 1.084045 1.797556 3.889253 3.747890 4.931998 17 S 2.366007 2.477878 2.371656 2.475060 2.972769 18 O 3.218867 3.680460 3.228799 3.680811 3.616460 19 O 3.093594 2.724591 3.097883 2.719576 3.575603 16 17 18 19 16 H 0.000000 17 S 2.965158 0.000000 18 O 3.602275 1.423891 0.000000 19 O 3.568270 1.426089 2.566419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809360 1.412550 -0.049209 2 6 0 0.661055 0.735632 -0.638061 3 6 0 0.657405 -0.723892 -0.646165 4 6 0 1.801129 -1.413644 -0.064052 5 6 0 2.856480 -0.729927 0.441594 6 6 0 2.860802 0.717531 0.448761 7 1 0 1.794224 2.502325 -0.042050 8 1 0 1.780275 -2.503347 -0.069075 9 1 0 3.722846 -1.242965 0.857822 10 1 0 3.730083 1.221161 0.870410 11 6 0 -0.485150 -1.404808 -0.995631 12 1 0 -1.174386 -1.078625 -1.768705 13 6 0 -0.477443 1.423709 -0.974783 14 1 0 -1.176330 1.114262 -1.745950 15 1 0 -0.587924 2.473843 -0.728834 16 1 0 -0.603237 -2.457980 -0.767518 17 16 0 -1.814183 -0.001631 0.369197 18 8 0 -1.448900 -0.019359 1.745322 19 8 0 -3.121156 0.006173 -0.201319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056164 0.6988918 0.6525676 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 337.5715965368 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005325 0.001027 0.000521 Ang= -0.62 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) = 0.402095556575E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0001 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 0.000609022 -0.000016429 0.000137261 2 6 0.001072565 -0.001188505 0.000542968 3 6 -0.000769045 -0.000930474 -0.000214972 4 6 0.000604587 0.000048971 0.000125008 5 6 -0.000338816 -0.000478899 -0.000187292 6 6 -0.000304522 0.000458347 -0.000023218 7 1 0.000021248 0.000009746 -0.000031201 8 1 -0.000021508 -0.000004481 0.000016746 9 1 -0.000012095 0.000001369 0.000035970 10 1 -0.000001550 -0.000002757 0.000011614 11 6 0.000832550 0.000697969 0.000149167 12 1 -0.000103752 -0.000054912 -0.000018949 13 6 -0.001520298 0.001293061 -0.000129270 14 1 0.000139483 -0.000053015 -0.000132423 15 1 -0.000261144 0.000195984 -0.000222695 16 1 0.000022416 0.000083078 -0.000052080 17 16 -0.000323634 -0.000108851 0.000146003 18 8 0.000292412 0.000043975 -0.000179379 19 8 0.000062079 0.000005824 0.000026740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520298 RMS 0.000449291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916464 RMS 0.000241818 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06403 0.00218 0.00555 0.00897 0.01045 Eigenvalues --- 0.01238 0.01451 0.01579 0.01886 0.02265 Eigenvalues --- 0.02332 0.02655 0.02746 0.02928 0.02967 Eigenvalues --- 0.03478 0.03608 0.03861 0.04237 0.04622 Eigenvalues --- 0.04624 0.05262 0.05300 0.06344 0.10143 Eigenvalues --- 0.10606 0.10860 0.10917 0.11390 0.11643 Eigenvalues --- 0.14990 0.15366 0.16133 0.25745 0.25767 Eigenvalues --- 0.26204 0.26322 0.27086 0.27134 0.27711 Eigenvalues --- 0.28123 0.32764 0.38500 0.41914 0.47534 Eigenvalues --- 0.49984 0.51311 0.52146 0.53562 0.54346 Eigenvalues --- 0.72570 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D13 A31 1 0.61803 0.56518 0.22484 0.19474 -0.16958 D23 D26 A29 D51 A23 1 -0.16644 -0.16357 -0.12990 0.10957 -0.10710 RFO step: Lambda0=2.227298115D-08 Lambda=-3.91890387D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01151012 RMS(Int)= 0.00010105 Iteration 2 RMS(Cart)= 0.00010257 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75380 0.00034 0.00000 -0.00012 -0.00012 2.75368 R2 2.56095 -0.00033 0.00000 -0.00035 -0.00035 2.56060 R3 2.05962 0.00001 0.00000 -0.00001 -0.00001 2.05961 R4 2.75815 0.00025 0.00000 0.00064 0.00063 2.75878 R5 2.59313 0.00192 0.00000 0.00208 0.00207 2.59520 R6 2.75325 0.00025 0.00000 0.00011 0.00011 2.75335 R7 2.59877 -0.00084 0.00000 -0.00091 -0.00091 2.59786 R8 2.56120 -0.00039 0.00000 -0.00054 -0.00054 2.56066 R9 2.05964 0.00000 0.00000 -0.00006 -0.00006 2.05958 R10 2.73535 0.00033 0.00000 0.00069 0.00070 2.73604 R11 2.05889 0.00000 0.00000 0.00003 0.00003 2.05891 R12 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R13 2.05197 0.00007 0.00000 0.00009 0.00009 2.05206 R14 2.04855 -0.00009 0.00000 -0.00034 -0.00034 2.04821 R15 4.47111 0.00006 0.00000 0.00399 0.00400 4.47510 R16 2.05181 0.00001 0.00000 0.00018 0.00018 2.05199 R17 2.04883 0.00015 0.00000 -0.00049 -0.00049 2.04834 R18 4.48178 0.00003 0.00000 -0.00480 -0.00479 4.47699 R19 2.69076 -0.00008 0.00000 0.00028 0.00028 2.69104 R20 2.69492 -0.00007 0.00000 -0.00085 -0.00085 2.69407 A1 2.11955 -0.00003 0.00000 -0.00045 -0.00046 2.11909 A2 2.04449 0.00002 0.00000 0.00015 0.00015 2.04464 A3 2.11900 0.00001 0.00000 0.00033 0.00033 2.11933 A4 2.05864 -0.00006 0.00000 0.00011 0.00012 2.05876 A5 2.11766 0.00011 0.00000 0.00150 0.00153 2.11919 A6 2.09207 -0.00004 0.00000 -0.00137 -0.00140 2.09067 A7 2.05921 -0.00005 0.00000 0.00033 0.00033 2.05955 A8 2.09280 0.00008 0.00000 -0.00283 -0.00284 2.08995 A9 2.11686 -0.00003 0.00000 0.00250 0.00251 2.11937 A10 2.11940 0.00001 0.00000 -0.00054 -0.00054 2.11886 A11 2.04482 -0.00002 0.00000 -0.00003 -0.00002 2.04479 A12 2.11880 0.00001 0.00000 0.00059 0.00060 2.11940 A13 2.10439 0.00008 0.00000 0.00032 0.00031 2.10470 A14 2.12253 -0.00004 0.00000 0.00003 0.00003 2.12256 A15 2.05625 -0.00004 0.00000 -0.00034 -0.00034 2.05591 A16 2.10448 0.00006 0.00000 0.00036 0.00036 2.10484 A17 2.12252 -0.00003 0.00000 -0.00004 -0.00003 2.12249 A18 2.05617 -0.00003 0.00000 -0.00032 -0.00032 2.05585 A19 2.16463 0.00029 0.00000 -0.00015 -0.00015 2.16448 A20 2.11538 -0.00027 0.00000 0.00179 0.00179 2.11718 A21 1.59726 0.00013 0.00000 -0.00341 -0.00341 1.59384 A22 1.95251 -0.00002 0.00000 -0.00127 -0.00127 1.95123 A23 1.44647 -0.00007 0.00000 0.00099 0.00099 1.44746 A24 1.97533 0.00003 0.00000 0.00148 0.00148 1.97682 A25 2.17173 -0.00023 0.00000 -0.00464 -0.00464 2.16709 A26 2.11129 0.00035 0.00000 0.00380 0.00380 2.11509 A27 1.59802 -0.00048 0.00000 -0.00413 -0.00414 1.59388 A28 1.95150 -0.00012 0.00000 -0.00004 -0.00005 1.95145 A29 1.43882 0.00026 0.00000 0.00667 0.00668 1.44550 A30 1.97809 0.00018 0.00000 -0.00079 -0.00079 1.97730 A31 1.27963 0.00023 0.00000 -0.00216 -0.00219 1.27743 A32 1.98888 -0.00023 0.00000 -0.00644 -0.00652 1.98236 A33 1.86218 0.00004 0.00000 0.00734 0.00734 1.86952 A34 1.99387 -0.00008 0.00000 -0.01751 -0.01753 1.97634 A35 1.86143 -0.00013 0.00000 0.01569 0.01568 1.87711 A36 2.24186 0.00018 0.00000 0.00189 0.00193 2.24379 D1 0.02742 -0.00006 0.00000 -0.00088 -0.00088 0.02654 D2 2.98460 0.00000 0.00000 0.00050 0.00050 2.98510 D3 -3.13220 -0.00004 0.00000 0.00071 0.00071 -3.13149 D4 -0.17502 0.00002 0.00000 0.00209 0.00209 -0.17293 D5 -0.02901 0.00005 0.00000 0.00262 0.00262 -0.02639 D6 3.11856 0.00004 0.00000 0.00232 0.00232 3.12088 D7 3.13138 0.00003 0.00000 0.00096 0.00096 3.13234 D8 -0.00423 0.00001 0.00000 0.00066 0.00066 -0.00357 D9 0.00100 0.00002 0.00000 -0.00242 -0.00242 -0.00142 D10 2.96397 -0.00002 0.00000 -0.00215 -0.00215 2.96182 D11 -2.95899 -0.00005 0.00000 -0.00409 -0.00408 -2.96307 D12 0.00398 -0.00010 0.00000 -0.00382 -0.00382 0.00016 D13 2.68577 -0.00001 0.00000 0.00203 0.00204 2.68780 D14 -0.09831 -0.00001 0.00000 0.00513 0.00513 -0.09318 D15 -2.16803 -0.00002 0.00000 0.00762 0.00763 -2.16041 D16 -0.64371 0.00005 0.00000 0.00360 0.00360 -0.64011 D17 2.85540 0.00005 0.00000 0.00669 0.00669 2.86209 D18 0.78568 0.00004 0.00000 0.00918 0.00919 0.79486 D19 -0.02859 0.00002 0.00000 0.00415 0.00415 -0.02444 D20 3.13214 -0.00003 0.00000 0.00247 0.00247 3.13461 D21 -2.98897 0.00005 0.00000 0.00446 0.00446 -2.98451 D22 0.17175 0.00001 0.00000 0.00278 0.00278 0.17453 D23 0.64559 0.00004 0.00000 -0.00359 -0.00359 0.64200 D24 -2.86031 0.00004 0.00000 -0.00254 -0.00253 -2.86285 D25 -0.79302 0.00006 0.00000 -0.00249 -0.00248 -0.79550 D26 -2.68065 0.00000 0.00000 -0.00357 -0.00357 -2.68422 D27 0.09663 -0.00001 0.00000 -0.00251 -0.00251 0.09412 D28 2.16393 0.00002 0.00000 -0.00246 -0.00246 2.16147 D29 0.02845 -0.00003 0.00000 -0.00254 -0.00254 0.02591 D30 -3.11793 -0.00004 0.00000 -0.00265 -0.00265 -3.12058 D31 -3.13309 0.00002 0.00000 -0.00079 -0.00079 -3.13388 D32 0.00372 0.00000 0.00000 -0.00090 -0.00090 0.00282 D33 0.00073 -0.00001 0.00000 -0.00092 -0.00092 -0.00019 D34 3.13657 0.00001 0.00000 -0.00063 -0.00063 3.13594 D35 -3.13625 0.00001 0.00000 -0.00082 -0.00082 -3.13707 D36 -0.00042 0.00002 0.00000 -0.00053 -0.00053 -0.00095 D37 0.87439 0.00035 0.00000 0.00739 0.00740 0.88179 D38 -1.03892 0.00032 0.00000 0.02651 0.02649 -1.01243 D39 2.66950 0.00025 0.00000 0.02192 0.02193 2.69143 D40 -1.29174 0.00008 0.00000 0.00714 0.00715 -1.28459 D41 3.07814 0.00005 0.00000 0.02626 0.02624 3.10438 D42 0.50337 -0.00002 0.00000 0.02167 0.02168 0.52505 D43 3.05789 0.00013 0.00000 0.00807 0.00808 3.06597 D44 1.14458 0.00010 0.00000 0.02719 0.02717 1.17175 D45 -1.43019 0.00003 0.00000 0.02260 0.02262 -1.40757 D46 -0.87464 0.00021 0.00000 -0.00744 -0.00745 -0.88208 D47 1.03235 0.00005 0.00000 -0.01258 -0.01253 1.01982 D48 -2.67072 0.00008 0.00000 -0.01105 -0.01105 -2.68178 D49 1.29899 0.00003 0.00000 -0.01193 -0.01195 1.28704 D50 -3.07721 -0.00013 0.00000 -0.01707 -0.01703 -3.09424 D51 -0.49710 -0.00010 0.00000 -0.01553 -0.01555 -0.51265 D52 -3.05481 0.00001 0.00000 -0.00925 -0.00927 -3.06407 D53 -1.14781 -0.00014 0.00000 -0.01439 -0.01435 -1.16217 D54 1.43229 -0.00012 0.00000 -0.01286 -0.01287 1.41942 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.070221 0.001800 NO RMS Displacement 0.011526 0.001200 NO Predicted change in Energy=-1.968968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990423 1.398660 0.120077 2 6 0 0.804478 0.743800 -0.416655 3 6 0 0.790990 -0.715224 -0.464909 4 6 0 1.964400 -1.426766 0.024685 5 6 0 3.051544 -0.762298 0.485917 6 6 0 3.064773 0.684665 0.534850 7 1 0 1.982489 2.487837 0.158934 8 1 0 1.936896 -2.515698 -0.011521 9 1 0 3.938269 -1.290575 0.834796 10 1 0 3.960472 1.171799 0.918930 11 6 0 -0.376961 -1.377105 -0.761033 12 1 0 -1.111611 -1.021924 -1.477498 13 6 0 -0.349247 1.445375 -0.667104 14 1 0 -1.092587 1.153932 -1.403050 15 1 0 -0.441384 2.490183 -0.393600 16 1 0 -0.491166 -2.435788 -0.558763 17 16 0 -1.598448 -0.002672 0.731250 18 8 0 -1.115406 -0.045565 2.070172 19 8 0 -2.948568 0.016983 0.273831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457185 0.000000 3 C 2.499870 1.459884 0.000000 4 C 2.827155 2.500312 1.457012 0.000000 5 C 2.435068 2.851715 2.452833 1.355041 0.000000 6 C 1.355011 2.453119 2.851192 2.435001 1.447851 7 H 1.089899 2.181897 3.473967 3.916946 3.437030 8 H 3.916935 3.474311 2.181827 1.089881 2.136422 9 H 3.396603 3.940236 3.453351 2.137987 1.089529 10 H 2.137926 3.453588 3.939731 3.396545 2.180454 11 C 3.753096 2.452067 1.374731 2.470180 3.699664 12 H 4.246656 2.813284 2.176992 3.447071 4.610236 13 C 2.468986 1.373322 2.451369 3.752430 4.215289 14 H 3.447428 2.177163 2.814554 4.247776 4.941049 15 H 2.714585 2.145357 3.434889 4.615760 4.853116 16 H 4.617586 3.436375 2.147807 2.718151 4.054963 17 S 3.900930 2.765675 2.765490 3.901430 4.718013 18 O 3.941425 3.239346 3.241824 3.946763 4.515202 19 O 5.130917 3.884636 3.881515 5.126767 6.054223 6 7 8 9 10 6 C 0.000000 7 H 2.136371 0.000000 8 H 3.436998 5.006645 0.000000 9 H 2.180490 4.307930 2.494529 0.000000 10 H 1.089538 2.494388 4.307927 2.463911 0.000000 11 C 4.216128 4.620727 2.685534 4.601670 5.304009 12 H 4.940059 4.956792 3.697817 5.560591 6.023398 13 C 3.698501 2.684410 4.620210 5.303199 4.600438 14 H 4.610783 3.697998 4.957853 6.024375 5.561054 15 H 4.051550 2.486053 5.555272 5.914766 4.778830 16 H 4.855711 5.556631 2.490250 4.782616 5.917377 17 S 4.717694 4.399237 4.400643 5.685477 5.684734 18 O 4.512687 4.434851 4.444271 5.349377 5.345267 19 O 6.055923 5.516670 5.510323 7.032277 7.034529 11 12 13 14 15 11 C 0.000000 12 H 1.085904 0.000000 13 C 2.824178 2.706566 0.000000 14 H 2.707481 2.177212 1.085869 0.000000 15 H 3.885237 3.736165 1.083936 1.796836 0.000000 16 H 1.083867 1.796675 3.885268 3.736391 4.928991 17 S 2.368122 2.480816 2.369122 2.479690 2.969581 18 O 3.214657 3.679573 3.209764 3.674587 3.599236 19 O 3.102835 2.742424 3.111613 2.747590 3.584432 16 17 18 19 16 H 0.000000 17 S 2.968208 0.000000 18 O 3.607512 1.424038 0.000000 19 O 3.570451 1.425638 2.567341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800991 1.412440 -0.062945 2 6 0 0.656066 0.727785 -0.649273 3 6 0 0.655305 -0.732090 -0.644103 4 6 0 1.799739 -1.414703 -0.054870 5 6 0 2.850823 -0.724095 0.449527 6 6 0 2.851362 0.723750 0.445467 7 1 0 1.783413 2.502195 -0.065120 8 1 0 1.781782 -2.504433 -0.052311 9 1 0 3.716936 -1.231290 0.873410 10 1 0 3.717489 1.232613 0.867339 11 6 0 -0.486974 -1.414790 -0.989071 12 1 0 -1.176723 -1.092668 -1.763456 13 6 0 -0.483921 1.409371 -0.998388 14 1 0 -1.176835 1.084538 -1.768755 15 1 0 -0.600214 2.462627 -0.770257 16 1 0 -0.606875 -2.466336 -0.755315 17 16 0 -1.810253 0.002385 0.370542 18 8 0 -1.413383 0.012872 1.738119 19 8 0 -3.128526 -0.006799 -0.172153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054378 0.7015877 0.6551994 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 337.7534954632 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005796 -0.001484 -0.000445 Ang= 0.69 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) = 0.400617549235E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0001 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 0.000233432 0.000038640 0.000083043 2 6 0.000623657 -0.000462604 0.000196069 3 6 -0.000520270 -0.000455863 -0.000200929 4 6 0.000172035 -0.000018118 0.000073782 5 6 -0.000083139 -0.000160086 -0.000080523 6 6 -0.000100699 0.000167828 0.000014290 7 1 0.000011161 0.000001843 -0.000034492 8 1 -0.000021584 -0.000001491 0.000014119 9 1 0.000004337 0.000010389 0.000009200 10 1 0.000009497 -0.000010056 -0.000005101 11 6 0.000503552 0.000239782 0.000006836 12 1 -0.000119956 -0.000071082 0.000041927 13 6 -0.000731273 0.000604600 -0.000199246 14 1 -0.000013697 0.000060098 -0.000039798 15 1 -0.000050717 0.000084562 -0.000028985 16 1 0.000110841 0.000031965 0.000042792 17 16 -0.000013026 -0.000100121 0.000192017 18 8 -0.000052753 -0.000041337 0.000002125 19 8 0.000038602 0.000081049 -0.000087126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731273 RMS 0.000218008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925694 RMS 0.000117301 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 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 --- -0.06327 0.00544 0.00645 0.00894 0.00965 Eigenvalues --- 0.01227 0.01389 0.01519 0.01882 0.02207 Eigenvalues --- 0.02354 0.02654 0.02747 0.02873 0.02965 Eigenvalues --- 0.03348 0.03637 0.03840 0.04247 0.04597 Eigenvalues --- 0.04611 0.05278 0.05307 0.06276 0.10152 Eigenvalues --- 0.10609 0.10884 0.10929 0.11385 0.11652 Eigenvalues --- 0.14995 0.15368 0.16170 0.25748 0.25767 Eigenvalues --- 0.26219 0.26322 0.27102 0.27150 0.27710 Eigenvalues --- 0.28123 0.32879 0.39083 0.42093 0.47768 Eigenvalues --- 0.49983 0.51310 0.52369 0.53609 0.54360 Eigenvalues --- 0.72734 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D13 D23 1 -0.61641 -0.56633 -0.21050 -0.18975 0.18945 D26 A31 A29 A23 D51 1 0.17252 0.16983 0.12343 0.10838 -0.10807 RFO step: Lambda0=1.956592579D-07 Lambda=-1.01912193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391443 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75368 0.00016 0.00000 0.00043 0.00043 2.75411 R2 2.56060 -0.00010 0.00000 -0.00028 -0.00028 2.56032 R3 2.05961 0.00000 0.00000 0.00000 0.00000 2.05962 R4 2.75878 0.00020 0.00000 -0.00011 -0.00011 2.75867 R5 2.59520 0.00093 0.00000 0.00253 0.00253 2.59774 R6 2.75335 0.00010 0.00000 0.00054 0.00054 2.75389 R7 2.59786 -0.00048 0.00000 -0.00139 -0.00139 2.59647 R8 2.56066 -0.00008 0.00000 -0.00029 -0.00029 2.56036 R9 2.05958 0.00000 0.00000 0.00004 0.00004 2.05961 R10 2.73604 0.00013 0.00000 0.00029 0.00029 2.73633 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05206 0.00003 0.00000 0.00009 0.00009 2.05215 R14 2.04821 -0.00003 0.00000 0.00030 0.00030 2.04851 R15 4.47510 0.00010 0.00000 -0.00284 -0.00284 4.47226 R16 2.05199 0.00002 0.00000 -0.00023 -0.00023 2.05177 R17 2.04834 0.00008 0.00000 0.00013 0.00013 2.04848 R18 4.47699 0.00013 0.00000 0.00109 0.00109 4.47808 R19 2.69104 -0.00001 0.00000 -0.00026 -0.00026 2.69078 R20 2.69407 -0.00001 0.00000 0.00015 0.00015 2.69422 A1 2.11909 -0.00003 0.00000 0.00006 0.00006 2.11915 A2 2.04464 0.00001 0.00000 -0.00019 -0.00019 2.04445 A3 2.11933 0.00002 0.00000 0.00012 0.00012 2.11946 A4 2.05876 0.00000 0.00000 0.00014 0.00014 2.05890 A5 2.11919 0.00007 0.00000 -0.00126 -0.00126 2.11793 A6 2.09067 -0.00007 0.00000 0.00117 0.00116 2.09183 A7 2.05955 -0.00005 0.00000 -0.00035 -0.00035 2.05919 A8 2.08995 0.00011 0.00000 0.00099 0.00098 2.09094 A9 2.11937 -0.00006 0.00000 -0.00069 -0.00069 2.11869 A10 2.11886 0.00001 0.00000 0.00022 0.00022 2.11908 A11 2.04479 -0.00002 0.00000 -0.00033 -0.00033 2.04446 A12 2.11940 0.00001 0.00000 0.00011 0.00011 2.11951 A13 2.10470 0.00005 0.00000 0.00000 0.00000 2.10470 A14 2.12256 -0.00001 0.00000 0.00024 0.00024 2.12280 A15 2.05591 -0.00004 0.00000 -0.00024 -0.00024 2.05567 A16 2.10484 0.00002 0.00000 -0.00008 -0.00008 2.10475 A17 2.12249 0.00000 0.00000 0.00029 0.00029 2.12278 A18 2.05585 -0.00002 0.00000 -0.00021 -0.00021 2.05564 A19 2.16448 0.00011 0.00000 0.00244 0.00244 2.16691 A20 2.11718 -0.00012 0.00000 -0.00191 -0.00191 2.11527 A21 1.59384 0.00007 0.00000 0.00073 0.00073 1.59457 A22 1.95123 0.00001 0.00000 -0.00052 -0.00052 1.95072 A23 1.44746 -0.00007 0.00000 -0.00084 -0.00084 1.44661 A24 1.97682 0.00002 0.00000 0.00079 0.00079 1.97760 A25 2.16709 -0.00007 0.00000 0.00040 0.00040 2.16749 A26 2.11509 0.00013 0.00000 -0.00018 -0.00018 2.11491 A27 1.59388 -0.00020 0.00000 -0.00049 -0.00049 1.59339 A28 1.95145 -0.00006 0.00000 -0.00022 -0.00022 1.95123 A29 1.44550 0.00009 0.00000 -0.00136 -0.00136 1.44414 A30 1.97730 0.00009 0.00000 0.00204 0.00204 1.97934 A31 1.27743 0.00011 0.00000 0.00177 0.00176 1.27919 A32 1.98236 -0.00007 0.00000 0.00077 0.00076 1.98312 A33 1.86952 0.00002 0.00000 -0.00199 -0.00198 1.86753 A34 1.97634 0.00006 0.00000 0.00610 0.00610 1.98244 A35 1.87711 -0.00013 0.00000 -0.00737 -0.00737 1.86974 A36 2.24379 0.00004 0.00000 0.00082 0.00083 2.24462 D1 0.02654 -0.00002 0.00000 -0.00103 -0.00103 0.02551 D2 2.98510 -0.00001 0.00000 -0.00064 -0.00065 2.98445 D3 -3.13149 -0.00002 0.00000 -0.00164 -0.00164 -3.13313 D4 -0.17293 -0.00002 0.00000 -0.00126 -0.00126 -0.17419 D5 -0.02639 0.00001 0.00000 -0.00016 -0.00016 -0.02656 D6 3.12088 0.00000 0.00000 -0.00067 -0.00067 3.12021 D7 3.13234 0.00002 0.00000 0.00048 0.00048 3.13282 D8 -0.00357 0.00001 0.00000 -0.00003 -0.00003 -0.00360 D9 -0.00142 0.00002 0.00000 0.00209 0.00209 0.00067 D10 2.96182 -0.00001 0.00000 0.00167 0.00167 2.96349 D11 -2.96307 -0.00001 0.00000 0.00197 0.00197 -2.96110 D12 0.00016 -0.00003 0.00000 0.00155 0.00155 0.00171 D13 2.68780 -0.00001 0.00000 -0.00158 -0.00158 2.68622 D14 -0.09318 -0.00002 0.00000 -0.00150 -0.00150 -0.09468 D15 -2.16041 -0.00003 0.00000 -0.00359 -0.00358 -2.16399 D16 -0.64011 0.00001 0.00000 -0.00130 -0.00130 -0.64141 D17 2.86209 0.00000 0.00000 -0.00122 -0.00122 2.86087 D18 0.79486 -0.00002 0.00000 -0.00331 -0.00330 0.79156 D19 -0.02444 -0.00001 0.00000 -0.00209 -0.00209 -0.02653 D20 3.13461 -0.00001 0.00000 -0.00205 -0.00205 3.13255 D21 -2.98451 -0.00001 0.00000 -0.00184 -0.00184 -2.98635 D22 0.17453 -0.00001 0.00000 -0.00180 -0.00180 0.17273 D23 0.64200 0.00000 0.00000 -0.00023 -0.00023 0.64176 D24 -2.86285 0.00001 0.00000 -0.00034 -0.00034 -2.86318 D25 -0.79550 0.00004 0.00000 0.00045 0.00046 -0.79504 D26 -2.68422 -0.00002 0.00000 -0.00063 -0.00063 -2.68485 D27 0.09412 -0.00001 0.00000 -0.00073 -0.00073 0.09339 D28 2.16147 0.00002 0.00000 0.00006 0.00006 2.16153 D29 0.02591 0.00001 0.00000 0.00092 0.00092 0.02683 D30 -3.12058 0.00000 0.00000 0.00072 0.00072 -3.11985 D31 -3.13388 0.00001 0.00000 0.00088 0.00088 -3.13300 D32 0.00282 0.00000 0.00000 0.00068 0.00068 0.00350 D33 -0.00019 0.00000 0.00000 0.00024 0.00024 0.00006 D34 3.13594 0.00001 0.00000 0.00074 0.00074 3.13667 D35 -3.13707 0.00000 0.00000 0.00043 0.00043 -3.13664 D36 -0.00095 0.00001 0.00000 0.00093 0.00093 -0.00002 D37 0.88179 0.00013 0.00000 -0.00145 -0.00145 0.88035 D38 -1.01243 0.00001 0.00000 -0.00869 -0.00869 -1.02112 D39 2.69143 0.00001 0.00000 -0.00845 -0.00845 2.68298 D40 -1.28459 0.00002 0.00000 -0.00385 -0.00385 -1.28844 D41 3.10438 -0.00009 0.00000 -0.01110 -0.01110 3.09328 D42 0.52505 -0.00010 0.00000 -0.01086 -0.01086 0.51420 D43 3.06597 0.00004 0.00000 -0.00296 -0.00296 3.06301 D44 1.17175 -0.00007 0.00000 -0.01021 -0.01021 1.16154 D45 -1.40757 -0.00008 0.00000 -0.00997 -0.00997 -1.41754 D46 -0.88208 0.00012 0.00000 0.00293 0.00293 -0.87915 D47 1.01982 0.00008 0.00000 0.00335 0.00335 1.02318 D48 -2.68178 0.00005 0.00000 0.00288 0.00288 -2.67890 D49 1.28704 0.00008 0.00000 0.00348 0.00348 1.29052 D50 -3.09424 0.00003 0.00000 0.00390 0.00390 -3.09034 D51 -0.51265 0.00000 0.00000 0.00342 0.00342 -0.50923 D52 -3.06407 0.00005 0.00000 0.00273 0.00273 -3.06134 D53 -1.16217 0.00001 0.00000 0.00315 0.00315 -1.15901 D54 1.41942 -0.00002 0.00000 0.00267 0.00267 1.42210 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.019260 0.001800 NO RMS Displacement 0.003914 0.001200 NO Predicted change in Energy=-4.998223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991642 1.398878 0.118500 2 6 0 0.804466 0.743877 -0.415944 3 6 0 0.790627 -0.715093 -0.463968 4 6 0 1.964220 -1.426537 0.026173 5 6 0 3.052166 -0.762171 0.485202 6 6 0 3.066199 0.684993 0.532451 7 1 0 1.984275 2.488122 0.155616 8 1 0 1.935691 -2.515527 -0.008028 9 1 0 3.939110 -1.290278 0.833790 10 1 0 3.962997 1.171927 0.914204 11 6 0 -0.376280 -1.377575 -0.759450 12 1 0 -1.112959 -1.025198 -1.475288 13 6 0 -0.349914 1.447684 -0.664455 14 1 0 -1.094567 1.158314 -1.399715 15 1 0 -0.440408 2.492342 -0.389550 16 1 0 -0.487660 -2.436544 -0.556257 17 16 0 -1.599319 -0.004488 0.730415 18 8 0 -1.124705 -0.053905 2.071975 19 8 0 -2.946224 0.020796 0.263639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457410 0.000000 3 C 2.500116 1.459825 0.000000 4 C 2.827056 2.500238 1.457296 0.000000 5 C 2.435018 2.851736 2.453100 1.354886 0.000000 6 C 1.354864 2.453233 2.851547 2.435002 1.448003 7 H 1.089901 2.181977 3.474085 3.916850 3.437066 8 H 3.916848 3.474158 2.181883 1.089900 2.136364 9 H 3.396444 3.940255 3.453688 2.137991 1.089532 10 H 2.137964 3.453815 3.940068 3.396428 2.180456 11 C 3.753204 2.452084 1.373995 2.469319 3.698935 12 H 4.249101 2.815734 2.177745 3.447389 4.610962 13 C 2.469471 1.374663 2.453290 3.754108 4.216553 14 H 3.447831 2.178507 2.817665 4.250975 4.943336 15 H 2.714525 2.146518 3.436367 4.616564 4.853361 16 H 4.616568 3.435746 2.146143 2.714968 4.051979 17 S 3.903701 2.766292 2.764661 3.900896 4.719166 18 O 3.954525 3.247753 3.246024 3.951061 4.523908 19 O 5.128615 3.879736 3.877499 5.124804 6.053330 6 7 8 9 10 6 C 0.000000 7 H 2.136314 0.000000 8 H 3.437076 5.006560 0.000000 9 H 2.180476 4.307854 2.494711 0.000000 10 H 1.089535 2.494627 4.307876 2.463634 0.000000 11 C 4.215905 4.620950 2.684171 4.600937 5.303810 12 H 4.941774 4.959448 3.697053 5.561071 6.025144 13 C 3.699204 2.683927 4.621896 5.304423 4.601022 14 H 4.611862 3.696852 4.961488 6.026779 5.561777 15 H 4.051281 2.485218 5.556091 5.914807 4.778414 16 H 4.853781 5.556038 2.485845 4.779378 5.915375 17 S 4.720343 4.402914 4.398512 5.686664 5.688330 18 O 4.525459 4.449729 4.444324 5.357607 5.359833 19 O 6.054968 5.514453 5.508160 7.032198 7.034605 11 12 13 14 15 11 C 0.000000 12 H 1.085952 0.000000 13 C 2.826979 2.711980 0.000000 14 H 2.712308 2.184897 1.085749 0.000000 15 H 3.888084 3.742224 1.084007 1.796660 0.000000 16 H 1.084024 1.796528 3.888175 3.742026 4.931930 17 S 2.366620 2.478612 2.369700 2.478777 2.971793 18 O 3.213909 3.677856 3.216072 3.677365 3.607040 19 O 3.099478 2.734745 3.104544 2.736663 3.579708 16 17 18 19 16 H 0.000000 17 S 2.967525 0.000000 18 O 3.604220 1.423898 0.000000 19 O 3.571454 1.425717 2.567798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803254 1.412877 -0.056641 2 6 0 0.656628 0.731618 -0.644159 3 6 0 0.655030 -0.728205 -0.646495 4 6 0 1.799496 -1.414174 -0.060529 5 6 0 2.851836 -0.726742 0.445174 6 6 0 2.853750 0.721258 0.447125 7 1 0 1.786704 2.502651 -0.054760 8 1 0 1.780036 -2.503899 -0.061786 9 1 0 3.718097 -1.236287 0.865931 10 1 0 3.721364 1.227343 0.869276 11 6 0 -0.486528 -1.409277 -0.994130 12 1 0 -1.178359 -1.085646 -1.766091 13 6 0 -0.483993 1.417693 -0.987641 14 1 0 -1.178518 1.099240 -1.759052 15 1 0 -0.598352 2.469675 -0.752422 16 1 0 -0.603965 -2.462237 -0.764800 17 16 0 -1.810490 -0.000309 0.370723 18 8 0 -1.421907 -0.003681 1.740569 19 8 0 -3.125093 -0.000842 -0.181081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049752 0.7012264 0.6547276 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 337.7155794970 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003002 0.000295 0.000094 Ang= -0.35 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) = 0.400258184499E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0001 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 -0.000040325 0.000022106 -0.000036835 2 6 -0.000362867 0.000369819 0.000027043 3 6 0.000168507 0.000170247 -0.000015394 4 6 0.000038801 -0.000026428 -0.000037998 5 6 0.000002430 -0.000001979 0.000000298 6 6 0.000020600 -0.000006286 0.000000887 7 1 0.000005870 -0.000001407 -0.000011751 8 1 0.000004188 0.000000594 -0.000001238 9 1 -0.000007287 -0.000002461 0.000013933 10 1 -0.000004816 0.000001955 0.000008375 11 6 -0.000184201 -0.000207156 -0.000100071 12 1 0.000004627 -0.000011057 -0.000022984 13 6 0.000452553 -0.000324588 0.000118402 14 1 0.000026222 0.000002479 -0.000051829 15 1 -0.000000277 -0.000022692 -0.000018904 16 1 -0.000019276 -0.000011147 0.000017604 17 16 -0.000100367 0.000027620 0.000077056 18 8 0.000000321 -0.000004724 0.000010959 19 8 -0.000004703 0.000025103 0.000022447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452553 RMS 0.000116210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484755 RMS 0.000059371 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06177 0.00348 0.00590 0.00837 0.00934 Eigenvalues --- 0.01206 0.01339 0.01535 0.01997 0.02282 Eigenvalues --- 0.02346 0.02655 0.02747 0.02865 0.02965 Eigenvalues --- 0.03270 0.03700 0.03863 0.04277 0.04595 Eigenvalues --- 0.04644 0.05283 0.05314 0.06300 0.10145 Eigenvalues --- 0.10600 0.10901 0.10983 0.11381 0.11677 Eigenvalues --- 0.15004 0.15369 0.16203 0.25749 0.25769 Eigenvalues --- 0.26239 0.26322 0.27108 0.27202 0.27710 Eigenvalues --- 0.28123 0.32942 0.39895 0.42409 0.47971 Eigenvalues --- 0.49982 0.51310 0.52708 0.53714 0.54390 Eigenvalues --- 0.72852 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D13 1 0.61899 0.55631 0.21134 -0.19857 0.19228 D26 A31 A29 A23 D51 1 -0.17924 -0.16883 -0.12439 -0.10457 0.10023 RFO step: Lambda0=9.386918668D-08 Lambda=-2.50174084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165023 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75411 -0.00003 0.00000 -0.00011 -0.00011 2.75400 R2 2.56032 0.00003 0.00000 0.00012 0.00012 2.56044 R3 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R4 2.75867 0.00003 0.00000 -0.00024 -0.00024 2.75843 R5 2.59774 -0.00048 0.00000 -0.00166 -0.00166 2.59607 R6 2.75389 0.00003 0.00000 -0.00007 -0.00007 2.75382 R7 2.59647 0.00025 0.00000 0.00104 0.00104 2.59752 R8 2.56036 0.00001 0.00000 0.00010 0.00010 2.56046 R9 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R10 2.73633 0.00002 0.00000 -0.00010 -0.00010 2.73623 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.05215 0.00001 0.00000 -0.00021 -0.00021 2.05194 R14 2.04851 0.00002 0.00000 0.00006 0.00006 2.04857 R15 4.47226 0.00009 0.00000 0.00213 0.00213 4.47440 R16 2.05177 0.00002 0.00000 0.00029 0.00029 2.05206 R17 2.04848 -0.00003 0.00000 0.00002 0.00002 2.04849 R18 4.47808 0.00006 0.00000 -0.00004 -0.00004 4.47805 R19 2.69078 0.00001 0.00000 -0.00004 -0.00004 2.69073 R20 2.69422 0.00000 0.00000 -0.00006 -0.00006 2.69415 A1 2.11915 0.00000 0.00000 -0.00004 -0.00004 2.11912 A2 2.04445 0.00000 0.00000 0.00009 0.00009 2.04454 A3 2.11946 0.00000 0.00000 -0.00005 -0.00005 2.11940 A4 2.05890 0.00001 0.00000 0.00010 0.00010 2.05900 A5 2.11793 -0.00002 0.00000 0.00048 0.00048 2.11841 A6 2.09183 0.00001 0.00000 -0.00026 -0.00026 2.09157 A7 2.05919 0.00000 0.00000 0.00002 0.00002 2.05922 A8 2.09094 -0.00002 0.00000 0.00045 0.00045 2.09138 A9 2.11869 0.00002 0.00000 -0.00047 -0.00047 2.11822 A10 2.11908 -0.00001 0.00000 -0.00002 -0.00002 2.11905 A11 2.04446 0.00001 0.00000 0.00011 0.00011 2.04457 A12 2.11951 0.00000 0.00000 -0.00008 -0.00008 2.11943 A13 2.10470 0.00000 0.00000 0.00000 0.00000 2.10471 A14 2.12280 0.00000 0.00000 -0.00008 -0.00008 2.12271 A15 2.05567 0.00000 0.00000 0.00008 0.00008 2.05575 A16 2.10475 0.00001 0.00000 -0.00002 -0.00002 2.10474 A17 2.12278 -0.00001 0.00000 -0.00008 -0.00008 2.12270 A18 2.05564 0.00000 0.00000 0.00010 0.00010 2.05574 A19 2.16691 -0.00005 0.00000 0.00036 0.00036 2.16727 A20 2.11527 0.00006 0.00000 -0.00054 -0.00054 2.11473 A21 1.59457 -0.00005 0.00000 0.00034 0.00034 1.59491 A22 1.95072 -0.00001 0.00000 0.00029 0.00029 1.95101 A23 1.44661 0.00003 0.00000 0.00015 0.00015 1.44677 A24 1.97760 0.00000 0.00000 -0.00074 -0.00074 1.97686 A25 2.16749 0.00004 0.00000 0.00049 0.00049 2.16798 A26 2.11491 -0.00006 0.00000 -0.00003 -0.00003 2.11488 A27 1.59339 0.00011 0.00000 0.00136 0.00136 1.59475 A28 1.95123 0.00001 0.00000 -0.00090 -0.00090 1.95033 A29 1.44414 -0.00001 0.00000 0.00074 0.00074 1.44488 A30 1.97934 -0.00004 0.00000 -0.00083 -0.00083 1.97851 A31 1.27919 -0.00005 0.00000 -0.00038 -0.00038 1.27881 A32 1.98312 0.00005 0.00000 -0.00144 -0.00144 1.98168 A33 1.86753 -0.00001 0.00000 0.00163 0.00163 1.86916 A34 1.98244 -0.00002 0.00000 0.00172 0.00172 1.98416 A35 1.86974 0.00005 0.00000 -0.00187 -0.00187 1.86787 A36 2.24462 -0.00002 0.00000 0.00011 0.00011 2.24473 D1 0.02551 -0.00001 0.00000 -0.00197 -0.00197 0.02354 D2 2.98445 0.00001 0.00000 -0.00002 -0.00002 2.98443 D3 -3.13313 -0.00001 0.00000 -0.00202 -0.00202 -3.13515 D4 -0.17419 0.00001 0.00000 -0.00007 -0.00007 -0.17426 D5 -0.02656 0.00001 0.00000 0.00131 0.00131 -0.02524 D6 3.12021 0.00001 0.00000 0.00145 0.00145 3.12166 D7 3.13282 0.00001 0.00000 0.00136 0.00136 3.13418 D8 -0.00360 0.00001 0.00000 0.00149 0.00149 -0.00211 D9 0.00067 0.00000 0.00000 0.00117 0.00117 0.00185 D10 2.96349 0.00000 0.00000 0.00116 0.00116 2.96464 D11 -2.96110 -0.00002 0.00000 -0.00083 -0.00083 -2.96192 D12 0.00171 -0.00001 0.00000 -0.00084 -0.00084 0.00087 D13 2.68622 -0.00005 0.00000 -0.00354 -0.00354 2.68268 D14 -0.09468 0.00001 0.00000 -0.00182 -0.00182 -0.09651 D15 -2.16399 0.00001 0.00000 -0.00175 -0.00175 -2.16575 D16 -0.64141 -0.00004 0.00000 -0.00151 -0.00152 -0.64292 D17 2.86087 0.00003 0.00000 0.00020 0.00020 2.86107 D18 0.79156 0.00003 0.00000 0.00027 0.00027 0.79183 D19 -0.02653 0.00001 0.00000 0.00025 0.00025 -0.02627 D20 3.13255 0.00000 0.00000 0.00000 0.00000 3.13256 D21 -2.98635 0.00002 0.00000 0.00017 0.00017 -2.98618 D22 0.17273 0.00000 0.00000 -0.00008 -0.00008 0.17265 D23 0.64176 0.00001 0.00000 0.00168 0.00168 0.64345 D24 -2.86318 0.00001 0.00000 0.00214 0.00214 -2.86104 D25 -0.79504 0.00000 0.00000 0.00129 0.00129 -0.79375 D26 -2.68485 0.00001 0.00000 0.00172 0.00172 -2.68313 D27 0.09339 0.00001 0.00000 0.00218 0.00218 0.09557 D28 2.16153 0.00000 0.00000 0.00133 0.00133 2.16286 D29 0.02683 -0.00001 0.00000 -0.00098 -0.00098 0.02585 D30 -3.11985 -0.00002 0.00000 -0.00120 -0.00120 -3.12106 D31 -3.13300 0.00000 0.00000 -0.00071 -0.00071 -3.13372 D32 0.00350 0.00000 0.00000 -0.00094 -0.00094 0.00256 D33 0.00006 0.00000 0.00000 0.00020 0.00020 0.00025 D34 3.13667 0.00000 0.00000 0.00006 0.00006 3.13674 D35 -3.13664 0.00000 0.00000 0.00042 0.00042 -3.13622 D36 -0.00002 0.00000 0.00000 0.00028 0.00028 0.00026 D37 0.88035 -0.00009 0.00000 -0.00143 -0.00143 0.87892 D38 -1.02112 -0.00003 0.00000 -0.00342 -0.00342 -1.02455 D39 2.68298 -0.00005 0.00000 -0.00391 -0.00391 2.67907 D40 -1.28844 -0.00004 0.00000 -0.00173 -0.00173 -1.29017 D41 3.09328 0.00001 0.00000 -0.00373 -0.00373 3.08955 D42 0.51420 0.00000 0.00000 -0.00422 -0.00422 0.50998 D43 3.06301 -0.00005 0.00000 -0.00209 -0.00209 3.06091 D44 1.16154 0.00001 0.00000 -0.00409 -0.00409 1.15745 D45 -1.41754 -0.00001 0.00000 -0.00458 -0.00458 -1.42212 D46 -0.87915 -0.00007 0.00000 0.00026 0.00026 -0.87889 D47 1.02318 -0.00004 0.00000 -0.00175 -0.00175 1.02142 D48 -2.67890 -0.00004 0.00000 -0.00183 -0.00183 -2.68073 D49 1.29052 -0.00005 0.00000 0.00053 0.00053 1.29105 D50 -3.09034 -0.00001 0.00000 -0.00148 -0.00148 -3.09182 D51 -0.50923 -0.00002 0.00000 -0.00157 -0.00157 -0.51079 D52 -3.06134 -0.00005 0.00000 -0.00017 -0.00017 -3.06151 D53 -1.15901 -0.00001 0.00000 -0.00218 -0.00218 -1.16120 D54 1.42210 -0.00001 0.00000 -0.00226 -0.00226 1.41983 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008744 0.001800 NO RMS Displacement 0.001650 0.001200 NO Predicted change in Energy=-1.203764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992116 1.399156 0.118003 2 6 0 0.804342 0.744020 -0.414794 3 6 0 0.790826 -0.714798 -0.463599 4 6 0 1.964777 -1.426243 0.025567 5 6 0 3.052717 -0.761844 0.484720 6 6 0 3.066761 0.685268 0.531917 7 1 0 1.985271 2.488435 0.153931 8 1 0 1.936576 -2.515219 -0.009178 9 1 0 3.939492 -1.290028 0.833608 10 1 0 3.963494 1.172303 0.913685 11 6 0 -0.376248 -1.378201 -0.758926 12 1 0 -1.112947 -1.027110 -1.475206 13 6 0 -0.349539 1.446962 -0.663214 14 1 0 -1.093550 1.158716 -1.399791 15 1 0 -0.440516 2.491505 -0.387996 16 1 0 -0.486981 -2.436958 -0.554114 17 16 0 -1.601297 -0.004366 0.730391 18 8 0 -1.128463 -0.057401 2.072418 19 8 0 -2.947474 0.025423 0.261890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457354 0.000000 3 C 2.500032 1.459697 0.000000 4 C 2.827043 2.500114 1.457258 0.000000 5 C 2.435011 2.851656 2.453095 1.354940 0.000000 6 C 1.354925 2.453212 2.851511 2.435002 1.447949 7 H 1.089892 2.181976 3.474009 3.916835 3.437030 8 H 3.916835 3.474064 2.181916 1.089896 2.136360 9 H 3.396480 3.940181 3.453656 2.137986 1.089528 10 H 2.137967 3.453769 3.940036 3.396478 2.180469 11 C 3.753913 2.452762 1.374548 2.469440 3.699237 12 H 4.250470 2.817335 2.178357 3.447320 4.611338 13 C 2.468994 1.373783 2.452240 3.753103 4.215676 14 H 3.447150 2.178116 2.817336 4.250533 4.942820 15 H 2.714214 2.145715 3.435447 4.615757 4.852689 16 H 4.616647 3.435921 2.146350 2.714533 4.051499 17 S 3.906086 2.767423 2.766330 3.903255 4.721650 18 O 3.959711 3.250267 3.247649 3.953664 4.527615 19 O 5.129073 3.879485 3.879323 5.127708 6.055719 6 7 8 9 10 6 C 0.000000 7 H 2.136330 0.000000 8 H 3.437037 5.006549 0.000000 9 H 2.180475 4.307867 2.494606 0.000000 10 H 1.089532 2.494553 4.307887 2.463749 0.000000 11 C 4.216454 4.621790 2.684043 4.601038 5.304343 12 H 4.942746 4.961058 3.696390 5.561195 6.026149 13 C 3.698597 2.683976 4.620926 5.303525 4.600467 14 H 4.611273 3.696125 4.961176 6.026271 5.561120 15 H 4.050891 2.485585 5.555299 5.914117 4.778072 16 H 4.853538 5.556334 2.485298 4.778586 5.915059 17 S 4.722897 4.405659 4.400897 5.688930 5.690786 18 O 4.530409 4.456143 4.446164 5.360801 5.364966 19 O 6.056346 5.514531 5.512012 7.034741 7.035741 11 12 13 14 15 11 C 0.000000 12 H 1.085840 0.000000 13 C 2.826909 2.713513 0.000000 14 H 2.713149 2.187213 1.085902 0.000000 15 H 3.887974 3.743640 1.084017 1.796248 0.000000 16 H 1.084056 1.796640 3.887882 3.743257 4.931481 17 S 2.367749 2.479748 2.369681 2.479565 2.971123 18 O 3.213542 3.677800 3.217688 3.679185 3.608855 19 O 3.102165 2.736935 3.102556 2.735429 3.576136 16 17 18 19 16 H 0.000000 17 S 2.968024 0.000000 18 O 3.601731 1.423875 0.000000 19 O 3.575362 1.425683 2.567815 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804055 1.413458 -0.055258 2 6 0 0.656977 0.732473 -0.642072 3 6 0 0.656054 -0.727217 -0.646669 4 6 0 1.800978 -1.413575 -0.062149 5 6 0 2.853069 -0.726406 0.444571 6 6 0 2.854695 0.721538 0.447957 7 1 0 1.787874 2.503228 -0.053416 8 1 0 1.782108 -2.503303 -0.065050 9 1 0 3.719173 -1.236270 0.865253 10 1 0 3.722061 1.227471 0.870791 11 6 0 -0.485469 -1.409087 -0.995036 12 1 0 -1.177211 -1.086108 -1.767191 13 6 0 -0.483228 1.417803 -0.984908 14 1 0 -1.176830 1.101086 -1.758077 15 1 0 -0.598350 2.469410 -0.748346 16 1 0 -0.602185 -2.462040 -0.765157 17 16 0 -1.811947 -0.001081 0.370326 18 8 0 -1.425393 -0.009395 1.740701 19 8 0 -3.125643 0.003134 -0.183531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054701 0.7006575 0.6541826 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 337.6818780816 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000687 0.000189 -0.000045 Ang= -0.08 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) = 0.400254919219E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0001 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 0.000065591 -0.000001632 0.000113311 2 6 0.000292821 -0.000111620 -0.000036529 3 6 -0.000331097 -0.000291389 -0.000117551 4 6 0.000068848 -0.000004417 0.000040242 5 6 -0.000047997 -0.000061323 0.000016329 6 6 -0.000041211 0.000063877 -0.000000483 7 1 -0.000009650 -0.000001099 0.000011175 8 1 -0.000001015 -0.000000703 0.000000826 9 1 0.000008427 0.000001744 -0.000014059 10 1 0.000012775 -0.000001653 -0.000025052 11 6 0.000288732 0.000072943 0.000079400 12 1 0.000009209 0.000047605 0.000023782 13 6 -0.000314048 0.000296123 -0.000122122 14 1 0.000012199 -0.000067035 0.000050126 15 1 -0.000020913 0.000036254 -0.000003563 16 1 -0.000003256 0.000012898 -0.000030722 17 16 0.000026373 -0.000002049 0.000000051 18 8 0.000002698 0.000020126 -0.000001197 19 8 -0.000018487 -0.000008650 0.000016035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331097 RMS 0.000107260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348436 RMS 0.000052628 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06063 0.00081 0.00635 0.00805 0.00921 Eigenvalues --- 0.01134 0.01268 0.01671 0.01971 0.02271 Eigenvalues --- 0.02356 0.02659 0.02747 0.02868 0.02991 Eigenvalues --- 0.03325 0.03727 0.03884 0.04374 0.04569 Eigenvalues --- 0.04657 0.05312 0.05344 0.06305 0.10130 Eigenvalues --- 0.10596 0.10902 0.11006 0.11378 0.11687 Eigenvalues --- 0.15010 0.15371 0.16239 0.25749 0.25775 Eigenvalues --- 0.26254 0.26322 0.27112 0.27240 0.27711 Eigenvalues --- 0.28123 0.32986 0.40607 0.42576 0.48194 Eigenvalues --- 0.49982 0.51311 0.53028 0.53844 0.54461 Eigenvalues --- 0.72952 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D13 1 -0.61387 -0.56652 -0.20924 0.19863 -0.18073 D26 A31 A29 A23 D51 1 0.17890 0.17084 0.11864 0.10231 -0.08792 RFO step: Lambda0=3.782116047D-08 Lambda=-1.64073564D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245109 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75400 0.00006 0.00000 -0.00004 -0.00004 2.75396 R2 2.56044 -0.00004 0.00000 -0.00002 -0.00002 2.56042 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75843 0.00014 0.00000 0.00024 0.00024 2.75866 R5 2.59607 0.00035 0.00000 0.00048 0.00048 2.59656 R6 2.75382 0.00005 0.00000 -0.00003 -0.00003 2.75378 R7 2.59752 -0.00030 0.00000 -0.00023 -0.00023 2.59729 R8 2.56046 -0.00003 0.00000 -0.00002 -0.00002 2.56044 R9 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05959 R10 2.73623 0.00005 0.00000 0.00003 0.00003 2.73626 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05194 -0.00001 0.00000 0.00018 0.00018 2.05212 R14 2.04857 -0.00002 0.00000 -0.00012 -0.00012 2.04845 R15 4.47440 0.00004 0.00000 -0.00049 -0.00049 4.47390 R16 2.05206 -0.00002 0.00000 -0.00006 -0.00006 2.05199 R17 2.04849 0.00004 0.00000 -0.00003 -0.00003 2.04847 R18 4.47805 0.00000 0.00000 -0.00131 -0.00131 4.47674 R19 2.69073 0.00000 0.00000 0.00012 0.00012 2.69086 R20 2.69415 0.00001 0.00000 0.00000 0.00000 2.69415 A1 2.11912 -0.00001 0.00000 -0.00005 -0.00005 2.11907 A2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A3 2.11940 0.00001 0.00000 0.00006 0.00006 2.11946 A4 2.05900 0.00000 0.00000 -0.00003 -0.00003 2.05896 A5 2.11841 0.00004 0.00000 0.00006 0.00006 2.11847 A6 2.09157 -0.00004 0.00000 -0.00020 -0.00020 2.09137 A7 2.05922 -0.00004 0.00000 0.00004 0.00004 2.05926 A8 2.09138 0.00006 0.00000 -0.00048 -0.00048 2.09090 A9 2.11822 -0.00002 0.00000 0.00041 0.00041 2.11863 A10 2.11905 0.00001 0.00000 -0.00007 -0.00007 2.11899 A11 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 A12 2.11943 0.00000 0.00000 0.00010 0.00010 2.11953 A13 2.10471 0.00002 0.00000 0.00004 0.00004 2.10474 A14 2.12271 -0.00001 0.00000 0.00004 0.00004 2.12275 A15 2.05575 -0.00001 0.00000 -0.00007 -0.00007 2.05568 A16 2.10474 0.00001 0.00000 0.00005 0.00005 2.10479 A17 2.12270 0.00000 0.00000 0.00002 0.00002 2.12272 A18 2.05574 -0.00001 0.00000 -0.00008 -0.00007 2.05566 A19 2.16727 0.00002 0.00000 -0.00087 -0.00087 2.16641 A20 2.11473 -0.00003 0.00000 0.00091 0.00091 2.11564 A21 1.59491 0.00002 0.00000 -0.00037 -0.00037 1.59454 A22 1.95101 0.00001 0.00000 -0.00015 -0.00015 1.95086 A23 1.44677 -0.00003 0.00000 -0.00014 -0.00014 1.44662 A24 1.97686 0.00001 0.00000 0.00056 0.00056 1.97743 A25 2.16798 -0.00006 0.00000 -0.00049 -0.00049 2.16749 A26 2.11488 0.00006 0.00000 0.00006 0.00006 2.11494 A27 1.59475 -0.00009 0.00000 -0.00076 -0.00076 1.59399 A28 1.95033 0.00001 0.00000 0.00040 0.00040 1.95073 A29 1.44488 0.00001 0.00000 0.00087 0.00087 1.44574 A30 1.97851 0.00002 0.00000 -0.00003 -0.00003 1.97848 A31 1.27881 0.00005 0.00000 -0.00003 -0.00003 1.27878 A32 1.98168 -0.00002 0.00000 0.00178 0.00179 1.98347 A33 1.86916 0.00001 0.00000 -0.00122 -0.00122 1.86794 A34 1.98416 0.00001 0.00000 -0.00400 -0.00400 1.98016 A35 1.86787 -0.00003 0.00000 0.00419 0.00420 1.87207 A36 2.24473 0.00000 0.00000 -0.00043 -0.00043 2.24429 D1 0.02354 0.00002 0.00000 0.00163 0.00163 0.02516 D2 2.98443 0.00000 0.00000 0.00056 0.00055 2.98498 D3 -3.13515 0.00001 0.00000 0.00184 0.00184 -3.13331 D4 -0.17426 -0.00001 0.00000 0.00077 0.00077 -0.17349 D5 -0.02524 -0.00002 0.00000 -0.00053 -0.00053 -0.02577 D6 3.12166 -0.00002 0.00000 -0.00060 -0.00060 3.12106 D7 3.13418 -0.00001 0.00000 -0.00075 -0.00075 3.13342 D8 -0.00211 -0.00001 0.00000 -0.00082 -0.00082 -0.00293 D9 0.00185 -0.00001 0.00000 -0.00172 -0.00172 0.00013 D10 2.96464 -0.00003 0.00000 -0.00190 -0.00190 2.96274 D11 -2.96192 0.00000 0.00000 -0.00069 -0.00069 -2.96262 D12 0.00087 -0.00001 0.00000 -0.00087 -0.00087 0.00000 D13 2.68268 0.00007 0.00000 0.00183 0.00183 2.68452 D14 -0.09651 0.00001 0.00000 0.00185 0.00185 -0.09466 D15 -2.16575 0.00002 0.00000 0.00240 0.00240 -2.16335 D16 -0.64292 0.00005 0.00000 0.00076 0.00076 -0.64216 D17 2.86107 -0.00001 0.00000 0.00077 0.00077 2.86184 D18 0.79183 0.00000 0.00000 0.00132 0.00132 0.79316 D19 -0.02627 0.00000 0.00000 0.00080 0.00080 -0.02548 D20 3.13256 0.00000 0.00000 0.00073 0.00073 3.13329 D21 -2.98618 0.00001 0.00000 0.00108 0.00108 -2.98510 D22 0.17265 0.00001 0.00000 0.00101 0.00101 0.17366 D23 0.64345 -0.00001 0.00000 -0.00043 -0.00043 0.64302 D24 -2.86104 0.00000 0.00000 -0.00081 -0.00081 -2.86185 D25 -0.79375 0.00002 0.00000 -0.00006 -0.00006 -0.79381 D26 -2.68313 -0.00002 0.00000 -0.00066 -0.00066 -2.68378 D27 0.09557 -0.00002 0.00000 -0.00104 -0.00104 0.09453 D28 2.16286 0.00000 0.00000 -0.00029 -0.00029 2.16257 D29 0.02585 0.00001 0.00000 0.00033 0.00033 0.02618 D30 -3.12106 0.00001 0.00000 0.00042 0.00042 -3.12063 D31 -3.13372 0.00000 0.00000 0.00040 0.00040 -3.13332 D32 0.00256 0.00001 0.00000 0.00049 0.00049 0.00305 D33 0.00025 0.00000 0.00000 -0.00048 -0.00048 -0.00023 D34 3.13674 0.00001 0.00000 -0.00042 -0.00042 3.13632 D35 -3.13622 -0.00001 0.00000 -0.00058 -0.00058 -3.13680 D36 0.00026 0.00000 0.00000 -0.00051 -0.00051 -0.00025 D37 0.87892 0.00006 0.00000 0.00104 0.00104 0.87996 D38 -1.02455 0.00003 0.00000 0.00577 0.00577 -1.01878 D39 2.67907 0.00004 0.00000 0.00582 0.00582 2.68489 D40 -1.29017 0.00005 0.00000 0.00186 0.00186 -1.28832 D41 3.08955 0.00001 0.00000 0.00658 0.00658 3.09613 D42 0.50998 0.00002 0.00000 0.00664 0.00664 0.51661 D43 3.06091 0.00004 0.00000 0.00206 0.00206 3.06298 D44 1.15745 0.00001 0.00000 0.00679 0.00679 1.16424 D45 -1.42212 0.00002 0.00000 0.00685 0.00685 -1.41527 D46 -0.87889 0.00004 0.00000 -0.00105 -0.00105 -0.87994 D47 1.02142 0.00004 0.00000 0.00158 0.00158 1.02301 D48 -2.68073 0.00002 0.00000 0.00126 0.00126 -2.67947 D49 1.29105 0.00000 0.00000 -0.00149 -0.00149 1.28956 D50 -3.09182 -0.00001 0.00000 0.00114 0.00114 -3.09068 D51 -0.51079 -0.00003 0.00000 0.00082 0.00082 -0.50997 D52 -3.06151 0.00001 0.00000 -0.00070 -0.00070 -3.06221 D53 -1.16120 0.00001 0.00000 0.00194 0.00194 -1.15926 D54 1.41983 -0.00002 0.00000 0.00162 0.00162 1.42145 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014660 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-8.013359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991260 1.398802 0.119355 2 6 0 0.804346 0.743795 -0.415447 3 6 0 0.790818 -0.715147 -0.464273 4 6 0 1.964739 -1.426647 0.024834 5 6 0 3.052316 -0.762239 0.484802 6 6 0 3.065828 0.684850 0.533331 7 1 0 1.983743 2.488021 0.156917 8 1 0 1.936737 -2.515598 -0.010601 9 1 0 3.939284 -1.290353 0.833315 10 1 0 3.962194 1.171774 0.916109 11 6 0 -0.376528 -1.377906 -0.759395 12 1 0 -1.112934 -1.025404 -1.475427 13 6 0 -0.349695 1.446669 -0.664718 14 1 0 -1.093176 1.157490 -1.401416 15 1 0 -0.440832 2.491387 -0.390272 16 1 0 -0.488365 -2.436707 -0.555747 17 16 0 -1.599700 -0.003484 0.730508 18 8 0 -1.123353 -0.049643 2.071616 19 8 0 -2.947324 0.019956 0.265820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457330 0.000000 3 C 2.500093 1.459822 0.000000 4 C 2.827154 2.500235 1.457240 0.000000 5 C 2.435054 2.851658 2.453025 1.354928 0.000000 6 C 1.354917 2.453152 2.851469 2.435033 1.447966 7 H 1.089892 2.181949 3.474080 3.916941 3.437084 8 H 3.916937 3.474169 2.181873 1.089888 2.136401 9 H 3.396483 3.940178 3.453611 2.138000 1.089531 10 H 2.137976 3.453724 3.939994 3.396467 2.180438 11 C 3.753496 2.452423 1.374425 2.469600 3.699195 12 H 4.249250 2.815952 2.177835 3.447297 4.610972 13 C 2.469237 1.374038 2.452427 3.753403 4.215964 14 H 3.447422 2.178042 2.816813 4.250034 4.942496 15 H 2.714504 2.145968 3.435739 4.616284 4.853238 16 H 4.616864 3.436041 2.146729 2.715698 4.052531 17 S 3.903192 2.766058 2.765600 3.902383 4.719886 18 O 3.950966 3.245158 3.246180 3.952438 4.523492 19 O 5.129550 3.881121 3.879062 5.126315 6.054375 6 7 8 9 10 6 C 0.000000 7 H 2.136357 0.000000 8 H 3.437089 5.006643 0.000000 9 H 2.180446 4.307872 2.494717 0.000000 10 H 1.089535 2.494624 4.307898 2.463626 0.000000 11 C 4.216150 4.621244 2.684442 4.601155 5.304026 12 H 4.941875 4.959648 3.696875 5.561060 6.025277 13 C 3.698850 2.684107 4.621169 5.303842 4.600758 14 H 4.611284 3.696774 4.960474 6.025911 5.561285 15 H 4.051331 2.485557 5.555797 5.914739 4.778562 16 H 4.854122 5.556271 2.486871 4.779926 5.915655 17 S 4.720152 4.402006 4.400721 5.687437 5.687736 18 O 4.522725 4.445206 4.447551 5.357522 5.356290 19 O 6.055712 5.515308 5.509945 7.033088 7.034984 11 12 13 14 15 11 C 0.000000 12 H 1.085934 0.000000 13 C 2.826289 2.711259 0.000000 14 H 2.711827 2.184237 1.085869 0.000000 15 H 3.887392 3.741269 1.084002 1.796453 0.000000 16 H 1.083992 1.796573 3.887379 3.741551 4.931100 17 S 2.367488 2.479397 2.368989 2.479824 2.970438 18 O 3.215067 3.678822 3.213258 3.676960 3.603272 19 O 3.100657 2.736732 3.106298 2.740716 3.580632 16 17 18 19 16 H 0.000000 17 S 2.968180 0.000000 18 O 3.606151 1.423941 0.000000 19 O 3.571645 1.425685 2.567609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802459 1.412849 -0.060086 2 6 0 0.656377 0.729445 -0.645975 3 6 0 0.655579 -0.730376 -0.644650 4 6 0 1.800590 -1.414303 -0.057503 5 6 0 2.852247 -0.724949 0.447115 6 6 0 2.853126 0.723016 0.445907 7 1 0 1.785403 2.502607 -0.061086 8 1 0 1.782062 -2.504033 -0.056646 9 1 0 3.718651 -1.232960 0.869428 10 1 0 3.720052 1.230665 0.867592 11 6 0 -0.486202 -1.413114 -0.989977 12 1 0 -1.177774 -1.091920 -1.763162 13 6 0 -0.484026 1.413173 -0.992353 14 1 0 -1.177122 1.092316 -1.764220 15 1 0 -0.599335 2.465870 -0.760847 16 1 0 -0.603828 -2.465227 -0.757036 17 16 0 -1.810857 0.000937 0.370445 18 8 0 -1.420664 0.005104 1.739876 19 8 0 -3.126248 -0.003448 -0.179376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053570 0.7011563 0.6546696 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 337.7150887381 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002361 -0.000214 -0.000049 Ang= 0.27 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) = 0.400217665441E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0001 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 0.000033490 0.000002590 0.000041140 2 6 0.000159266 -0.000075995 0.000000899 3 6 -0.000168663 -0.000129464 -0.000049727 4 6 0.000030798 -0.000004520 0.000016554 5 6 -0.000018629 -0.000031572 0.000004570 6 6 -0.000014150 0.000032284 -0.000003789 7 1 0.000002058 0.000000640 -0.000004355 8 1 0.000003271 -0.000001083 -0.000001382 9 1 0.000000620 -0.000002205 -0.000001856 10 1 0.000003540 0.000001880 -0.000008839 11 6 0.000144628 0.000061432 -0.000003292 12 1 -0.000012500 -0.000010714 0.000018359 13 6 -0.000172588 0.000140603 -0.000067206 14 1 0.000012642 -0.000026620 0.000013799 15 1 -0.000022405 0.000018678 0.000006976 16 1 0.000028926 0.000012115 0.000008713 17 16 0.000007512 -0.000006331 0.000038726 18 8 -0.000014419 -0.000024450 0.000003021 19 8 -0.000003397 0.000042732 -0.000012311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172588 RMS 0.000055004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195468 RMS 0.000027992 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05863 0.00378 0.00580 0.00737 0.00922 Eigenvalues --- 0.01035 0.01242 0.01675 0.01995 0.02270 Eigenvalues --- 0.02358 0.02660 0.02747 0.02876 0.02997 Eigenvalues --- 0.03317 0.03795 0.03885 0.04381 0.04540 Eigenvalues --- 0.04656 0.05306 0.05353 0.06284 0.10112 Eigenvalues --- 0.10600 0.10903 0.11010 0.11374 0.11689 Eigenvalues --- 0.15016 0.15371 0.16267 0.25752 0.25777 Eigenvalues --- 0.26266 0.26323 0.27112 0.27273 0.27711 Eigenvalues --- 0.28123 0.33054 0.41023 0.42951 0.48422 Eigenvalues --- 0.49982 0.51312 0.53231 0.54062 0.54706 Eigenvalues --- 0.73095 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D26 1 -0.59378 -0.58953 -0.20515 0.20310 0.18221 A31 D13 A23 A29 D51 1 0.17090 -0.16933 0.10739 0.10569 -0.08664 RFO step: Lambda0=2.157821386D-08 Lambda=-1.09066563D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146649 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75396 0.00003 0.00000 -0.00011 -0.00011 2.75384 R2 2.56042 -0.00002 0.00000 0.00000 0.00000 2.56043 R3 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R4 2.75866 0.00005 0.00000 0.00011 0.00011 2.75878 R5 2.59656 0.00020 0.00000 0.00070 0.00070 2.59726 R6 2.75378 0.00003 0.00000 0.00008 0.00008 2.75386 R7 2.59729 -0.00015 0.00000 -0.00048 -0.00048 2.59680 R8 2.56044 -0.00001 0.00000 0.00000 0.00000 2.56044 R9 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R10 2.73626 0.00003 0.00000 -0.00002 -0.00002 2.73624 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05212 -0.00001 0.00000 -0.00011 -0.00011 2.05201 R14 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04843 R15 4.47390 0.00004 0.00000 0.00134 0.00134 4.47524 R16 2.05199 -0.00001 0.00000 0.00001 0.00001 2.05200 R17 2.04847 0.00002 0.00000 -0.00002 -0.00002 2.04845 R18 4.47674 0.00001 0.00000 -0.00205 -0.00205 4.47469 R19 2.69086 0.00000 0.00000 -0.00003 -0.00003 2.69083 R20 2.69415 0.00001 0.00000 -0.00002 -0.00002 2.69414 A1 2.11907 0.00000 0.00000 -0.00005 -0.00005 2.11902 A2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A3 2.11946 0.00000 0.00000 0.00005 0.00005 2.11951 A4 2.05896 0.00000 0.00000 0.00020 0.00020 2.05917 A5 2.11847 0.00002 0.00000 0.00013 0.00013 2.11860 A6 2.09137 -0.00003 0.00000 -0.00034 -0.00034 2.09103 A7 2.05926 -0.00002 0.00000 -0.00023 -0.00023 2.05902 A8 2.09090 0.00002 0.00000 0.00038 0.00038 2.09128 A9 2.11863 -0.00001 0.00000 -0.00014 -0.00014 2.11848 A10 2.11899 0.00000 0.00000 0.00008 0.00008 2.11906 A11 2.04454 0.00000 0.00000 0.00001 0.00001 2.04455 A12 2.11953 0.00000 0.00000 -0.00008 -0.00008 2.11944 A13 2.10474 0.00001 0.00000 0.00005 0.00005 2.10479 A14 2.12275 -0.00001 0.00000 -0.00005 -0.00005 2.12270 A15 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A16 2.10479 0.00000 0.00000 -0.00002 -0.00002 2.10476 A17 2.12272 0.00000 0.00000 0.00000 0.00000 2.12272 A18 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A19 2.16641 0.00002 0.00000 0.00030 0.00030 2.16671 A20 2.11564 -0.00003 0.00000 -0.00033 -0.00033 2.11531 A21 1.59454 0.00002 0.00000 -0.00054 -0.00054 1.59400 A22 1.95086 0.00001 0.00000 0.00034 0.00033 1.95119 A23 1.44662 -0.00002 0.00000 -0.00057 -0.00057 1.44606 A24 1.97743 0.00000 0.00000 0.00037 0.00037 1.97780 A25 2.16749 -0.00003 0.00000 -0.00069 -0.00069 2.16680 A26 2.11494 0.00003 0.00000 0.00045 0.00045 2.11538 A27 1.59399 -0.00003 0.00000 0.00024 0.00024 1.59424 A28 1.95073 0.00000 0.00000 0.00016 0.00016 1.95090 A29 1.44574 0.00000 0.00000 0.00028 0.00028 1.44602 A30 1.97848 0.00000 0.00000 -0.00051 -0.00051 1.97797 A31 1.27878 0.00001 0.00000 0.00021 0.00021 1.27899 A32 1.98347 -0.00001 0.00000 -0.00249 -0.00249 1.98097 A33 1.86794 0.00002 0.00000 0.00250 0.00250 1.87044 A34 1.98016 0.00003 0.00000 0.00215 0.00215 1.98230 A35 1.87207 -0.00004 0.00000 -0.00260 -0.00260 1.86947 A36 2.24429 0.00000 0.00000 0.00022 0.00022 2.24451 D1 0.02516 0.00000 0.00000 -0.00064 -0.00064 0.02452 D2 2.98498 0.00000 0.00000 -0.00068 -0.00068 2.98431 D3 -3.13331 0.00000 0.00000 -0.00106 -0.00106 -3.13437 D4 -0.17349 -0.00001 0.00000 -0.00109 -0.00109 -0.17458 D5 -0.02577 -0.00001 0.00000 0.00020 0.00020 -0.02557 D6 3.12106 -0.00001 0.00000 -0.00002 -0.00002 3.12104 D7 3.13342 0.00000 0.00000 0.00063 0.00063 3.13406 D8 -0.00293 0.00000 0.00000 0.00042 0.00042 -0.00251 D9 0.00013 0.00000 0.00000 0.00045 0.00045 0.00058 D10 2.96274 0.00000 0.00000 0.00048 0.00048 2.96323 D11 -2.96262 0.00000 0.00000 0.00044 0.00044 -2.96218 D12 0.00000 0.00000 0.00000 0.00047 0.00047 0.00046 D13 2.68452 0.00002 0.00000 -0.00049 -0.00049 2.68403 D14 -0.09466 -0.00001 0.00000 -0.00023 -0.00023 -0.09489 D15 -2.16335 0.00000 0.00000 0.00006 0.00006 -2.16329 D16 -0.64216 0.00001 0.00000 -0.00047 -0.00047 -0.64263 D17 2.86184 -0.00001 0.00000 -0.00021 -0.00021 2.86163 D18 0.79316 0.00000 0.00000 0.00008 0.00008 0.79324 D19 -0.02548 0.00000 0.00000 0.00018 0.00018 -0.02530 D20 3.13329 0.00000 0.00000 0.00025 0.00025 3.13353 D21 -2.98510 0.00000 0.00000 0.00009 0.00009 -2.98501 D22 0.17366 0.00000 0.00000 0.00016 0.00016 0.17382 D23 0.64302 0.00000 0.00000 -0.00095 -0.00095 0.64207 D24 -2.86185 0.00000 0.00000 0.00017 0.00017 -2.86168 D25 -0.79381 0.00001 0.00000 0.00013 0.00013 -0.79368 D26 -2.68378 0.00000 0.00000 -0.00092 -0.00092 -2.68471 D27 0.09453 -0.00001 0.00000 0.00019 0.00019 0.09473 D28 2.16257 0.00000 0.00000 0.00015 0.00015 2.16272 D29 0.02618 0.00000 0.00000 -0.00064 -0.00064 0.02554 D30 -3.12063 0.00000 0.00000 -0.00040 -0.00040 -3.12103 D31 -3.13332 0.00000 0.00000 -0.00071 -0.00071 -3.13403 D32 0.00305 0.00000 0.00000 -0.00046 -0.00046 0.00259 D33 -0.00023 0.00000 0.00000 0.00046 0.00046 0.00023 D34 3.13632 0.00001 0.00000 0.00067 0.00067 3.13699 D35 -3.13680 0.00000 0.00000 0.00023 0.00023 -3.13657 D36 -0.00025 0.00000 0.00000 0.00044 0.00044 0.00019 D37 0.87996 0.00003 0.00000 0.00012 0.00012 0.88008 D38 -1.01878 0.00000 0.00000 -0.00275 -0.00274 -1.02152 D39 2.68489 -0.00001 0.00000 -0.00321 -0.00321 2.68168 D40 -1.28832 0.00002 0.00000 -0.00029 -0.00029 -1.28861 D41 3.09613 -0.00002 0.00000 -0.00315 -0.00315 3.09298 D42 0.51661 -0.00003 0.00000 -0.00362 -0.00362 0.51300 D43 3.06298 0.00002 0.00000 -0.00043 -0.00043 3.06255 D44 1.16424 -0.00002 0.00000 -0.00329 -0.00329 1.16095 D45 -1.41527 -0.00002 0.00000 -0.00376 -0.00376 -1.41903 D46 -0.87994 0.00003 0.00000 0.00002 0.00002 -0.87992 D47 1.02301 0.00001 0.00000 -0.00302 -0.00302 1.01999 D48 -2.67947 0.00000 0.00000 -0.00333 -0.00333 -2.68280 D49 1.28956 0.00001 0.00000 -0.00073 -0.00073 1.28883 D50 -3.09068 -0.00001 0.00000 -0.00377 -0.00377 -3.09445 D51 -0.50997 -0.00002 0.00000 -0.00408 -0.00408 -0.51405 D52 -3.06221 0.00001 0.00000 -0.00045 -0.00045 -3.06266 D53 -1.15926 0.00000 0.00000 -0.00349 -0.00349 -1.16275 D54 1.42145 -0.00002 0.00000 -0.00380 -0.00380 1.41765 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011405 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-5.345846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991195 1.398890 0.119053 2 6 0 0.804305 0.743703 -0.415420 3 6 0 0.790754 -0.715294 -0.464387 4 6 0 1.964753 -1.426590 0.024950 5 6 0 3.052084 -0.762067 0.485329 6 6 0 3.065684 0.685027 0.533397 7 1 0 1.983895 2.488136 0.155692 8 1 0 1.937065 -2.515548 -0.010709 9 1 0 3.938893 -1.290140 0.834320 10 1 0 3.962098 1.172047 0.915938 11 6 0 -0.376079 -1.378335 -0.759715 12 1 0 -1.112993 -1.025938 -1.475186 13 6 0 -0.350337 1.446400 -0.664458 14 1 0 -1.093293 1.156620 -1.401455 15 1 0 -0.442263 2.491026 -0.389972 16 1 0 -0.487312 -2.437145 -0.555826 17 16 0 -1.599402 -0.003104 0.730446 18 8 0 -1.122673 -0.054060 2.071231 19 8 0 -2.947019 0.025992 0.266084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457272 0.000000 3 C 2.500247 1.459881 0.000000 4 C 2.827170 2.500147 1.457280 0.000000 5 C 2.435031 2.851526 2.453113 1.354928 0.000000 6 C 1.354919 2.453066 2.851628 2.435056 1.447956 7 H 1.089887 2.181891 3.474197 3.916955 3.437078 8 H 3.916962 3.474140 2.181917 1.089893 2.136357 9 H 3.396471 3.940052 3.453674 2.137973 1.089535 10 H 2.137976 3.453644 3.940150 3.396493 2.180446 11 C 3.753559 2.452528 1.374170 2.469317 3.698950 12 H 4.249397 2.816161 2.177721 3.447238 4.610978 13 C 2.469600 1.374410 2.452558 3.753532 4.216137 14 H 3.447420 2.177991 2.816344 4.249618 4.942212 15 H 2.715435 2.146559 3.436038 4.616666 4.853785 16 H 4.616668 3.435954 2.146296 2.714985 4.051817 17 S 3.902790 2.765598 2.765445 3.902209 4.719368 18 O 3.951991 3.245474 3.244656 3.950102 4.521610 19 O 5.127614 3.879689 3.879954 5.127733 6.054614 6 7 8 9 10 6 C 0.000000 7 H 2.136382 0.000000 8 H 3.437079 5.006669 0.000000 9 H 2.180444 4.307891 2.494597 0.000000 10 H 1.089534 2.494664 4.307876 2.463650 0.000000 11 C 4.216082 4.621369 2.684194 4.600838 5.303966 12 H 4.941979 4.959758 3.696820 5.561041 6.025377 13 C 3.699155 2.684493 4.621323 5.304007 4.601090 14 H 4.611197 3.696854 4.960046 6.025630 5.561253 15 H 4.052152 2.486765 5.556151 5.915288 4.779488 16 H 4.853674 5.556214 2.486141 4.779060 5.915202 17 S 4.719680 4.401890 4.400941 5.686823 5.687326 18 O 4.522557 4.447788 4.444703 5.355118 5.356579 19 O 6.054617 5.512554 5.512741 7.033554 7.033609 11 12 13 14 15 11 C 0.000000 12 H 1.085875 0.000000 13 C 2.826459 2.711343 0.000000 14 H 2.711498 2.183892 1.085873 0.000000 15 H 3.887550 3.741204 1.083991 1.796546 0.000000 16 H 1.083985 1.796721 3.887479 3.741317 4.931167 17 S 2.368198 2.479434 2.367906 2.479134 2.969005 18 O 3.213310 3.677188 3.214324 3.677792 3.605266 19 O 3.103889 2.739019 3.102616 2.737756 3.574998 16 17 18 19 16 H 0.000000 17 S 2.969141 0.000000 18 O 3.603360 1.423928 0.000000 19 O 3.576694 1.425676 2.567723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801643 1.413726 -0.058049 2 6 0 0.655847 0.730631 -0.644712 3 6 0 0.655736 -0.729250 -0.646088 4 6 0 1.801183 -1.413444 -0.060004 5 6 0 2.852277 -0.724344 0.446132 6 6 0 2.852578 0.723611 0.447009 7 1 0 1.784340 2.503475 -0.058046 8 1 0 1.783506 -2.503193 -0.061259 9 1 0 3.718767 -1.232625 0.867952 10 1 0 3.719356 1.231024 0.869280 11 6 0 -0.485217 -1.412213 -0.992687 12 1 0 -1.177545 -1.090087 -1.764724 13 6 0 -0.485524 1.414244 -0.989602 14 1 0 -1.177979 1.093804 -1.762223 15 1 0 -0.602109 2.466380 -0.756248 16 1 0 -0.601733 -2.464785 -0.761303 17 16 0 -1.810616 -0.000371 0.370536 18 8 0 -1.419883 -0.003219 1.739802 19 8 0 -3.126102 0.001241 -0.179051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053176 0.7012781 0.6547688 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 337.7228648045 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001062 -0.000043 -0.000141 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) = 0.400189363654E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0001 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 0.000000531 0.000000141 0.000006675 2 6 -0.000122242 0.000073041 -0.000063439 3 6 0.000092859 0.000054802 -0.000000829 4 6 0.000048483 -0.000004575 0.000015204 5 6 -0.000013188 -0.000030371 -0.000004981 6 6 -0.000005902 0.000023711 0.000004580 7 1 -0.000005229 0.000001028 0.000014256 8 1 -0.000005191 -0.000000930 0.000009369 9 1 0.000002507 0.000000022 -0.000003939 10 1 0.000002921 0.000000498 -0.000005196 11 6 -0.000091211 -0.000011705 -0.000015988 12 1 -0.000013977 -0.000022083 -0.000012590 13 6 0.000125187 -0.000072191 0.000024000 14 1 -0.000003200 0.000003786 -0.000008958 15 1 0.000017378 -0.000004883 0.000003457 16 1 -0.000003308 -0.000007698 -0.000010302 17 16 0.000010447 -0.000008667 0.000032556 18 8 -0.000026507 0.000012457 0.000018460 19 8 -0.000010359 -0.000006385 -0.000002335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125187 RMS 0.000036261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135621 RMS 0.000019958 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05658 0.00438 0.00583 0.00743 0.00952 Eigenvalues --- 0.01001 0.01241 0.01700 0.01981 0.02267 Eigenvalues --- 0.02345 0.02661 0.02744 0.02856 0.02999 Eigenvalues --- 0.03321 0.03805 0.03898 0.04409 0.04523 Eigenvalues --- 0.04660 0.05299 0.05372 0.06326 0.10091 Eigenvalues --- 0.10615 0.10903 0.11007 0.11371 0.11687 Eigenvalues --- 0.15019 0.15371 0.16283 0.25753 0.25780 Eigenvalues --- 0.26273 0.26324 0.27111 0.27298 0.27713 Eigenvalues --- 0.28123 0.33144 0.41229 0.43217 0.48545 Eigenvalues --- 0.49982 0.51314 0.53315 0.54148 0.55073 Eigenvalues --- 0.73216 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 -0.59657 -0.57872 0.21409 -0.20455 0.19040 A31 D13 A23 A29 D18 1 0.17013 -0.16959 0.10959 0.09935 -0.08976 RFO step: Lambda0=1.525211659D-08 Lambda=-2.88833270D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056558 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75384 0.00000 0.00000 0.00007 0.00007 2.75392 R2 2.56043 0.00000 0.00000 -0.00002 -0.00002 2.56040 R3 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R4 2.75878 -0.00001 0.00000 -0.00007 -0.00007 2.75871 R5 2.59726 -0.00014 0.00000 -0.00026 -0.00026 2.59699 R6 2.75386 0.00004 0.00000 0.00002 0.00002 2.75388 R7 2.59680 0.00010 0.00000 0.00023 0.00023 2.59704 R8 2.56044 -0.00002 0.00000 -0.00004 -0.00004 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73624 0.00002 0.00000 0.00004 0.00004 2.73628 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05201 0.00001 0.00000 0.00004 0.00004 2.05204 R14 2.04843 0.00001 0.00000 0.00003 0.00003 2.04846 R15 4.47524 0.00002 0.00000 -0.00062 -0.00062 4.47462 R16 2.05200 0.00001 0.00000 0.00001 0.00001 2.05201 R17 2.04845 -0.00001 0.00000 0.00003 0.00003 2.04847 R18 4.47469 0.00003 0.00000 0.00051 0.00051 4.47521 R19 2.69083 0.00001 0.00000 0.00001 0.00001 2.69084 R20 2.69414 0.00001 0.00000 0.00006 0.00006 2.69419 A1 2.11902 0.00000 0.00000 0.00003 0.00003 2.11904 A2 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A3 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05917 -0.00001 0.00000 -0.00009 -0.00009 2.05908 A5 2.11860 -0.00001 0.00000 -0.00011 -0.00011 2.11850 A6 2.09103 0.00002 0.00000 0.00017 0.00017 2.09120 A7 2.05902 0.00001 0.00000 0.00009 0.00009 2.05911 A8 2.09128 -0.00003 0.00000 -0.00015 -0.00015 2.09113 A9 2.11848 0.00003 0.00000 0.00003 0.00003 2.11852 A10 2.11906 -0.00001 0.00000 -0.00003 -0.00003 2.11904 A11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A12 2.11944 0.00000 0.00000 0.00005 0.00005 2.11949 A13 2.10479 0.00000 0.00000 -0.00002 -0.00002 2.10477 A14 2.12270 0.00000 0.00000 0.00004 0.00004 2.12273 A15 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05567 A16 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A17 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A18 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05567 A19 2.16671 0.00000 0.00000 0.00014 0.00014 2.16685 A20 2.11531 0.00001 0.00000 -0.00010 -0.00010 2.11521 A21 1.59400 0.00000 0.00000 0.00035 0.00035 1.59435 A22 1.95119 -0.00001 0.00000 -0.00022 -0.00022 1.95097 A23 1.44606 0.00001 0.00000 0.00024 0.00024 1.44630 A24 1.97780 0.00000 0.00000 -0.00006 -0.00006 1.97774 A25 2.16680 0.00001 0.00000 0.00021 0.00021 2.16701 A26 2.11538 -0.00002 0.00000 -0.00018 -0.00018 2.11521 A27 1.59424 0.00003 0.00000 0.00005 0.00005 1.59429 A28 1.95090 0.00001 0.00000 -0.00004 -0.00004 1.95085 A29 1.44602 -0.00001 0.00000 -0.00007 -0.00007 1.44595 A30 1.97797 -0.00001 0.00000 0.00010 0.00010 1.97807 A31 1.27899 -0.00002 0.00000 0.00001 0.00001 1.27899 A32 1.98097 0.00003 0.00000 0.00118 0.00118 1.98215 A33 1.87044 -0.00001 0.00000 -0.00105 -0.00105 1.86939 A34 1.98230 0.00000 0.00000 0.00010 0.00010 1.98241 A35 1.86947 0.00001 0.00000 0.00012 0.00012 1.86958 A36 2.24451 -0.00002 0.00000 -0.00025 -0.00025 2.24426 D1 0.02452 0.00001 0.00000 0.00052 0.00052 0.02504 D2 2.98431 0.00001 0.00000 0.00036 0.00036 2.98467 D3 -3.13437 0.00001 0.00000 0.00061 0.00061 -3.13376 D4 -0.17458 0.00001 0.00000 0.00045 0.00045 -0.17413 D5 -0.02557 0.00000 0.00000 -0.00033 -0.00033 -0.02590 D6 3.12104 -0.00001 0.00000 -0.00029 -0.00029 3.12075 D7 3.13406 -0.00001 0.00000 -0.00042 -0.00042 3.13364 D8 -0.00251 -0.00001 0.00000 -0.00039 -0.00039 -0.00290 D9 0.00058 -0.00001 0.00000 -0.00027 -0.00027 0.00031 D10 2.96323 -0.00001 0.00000 -0.00043 -0.00043 2.96279 D11 -2.96218 0.00000 0.00000 -0.00008 -0.00008 -2.96226 D12 0.00046 0.00000 0.00000 -0.00025 -0.00025 0.00022 D13 2.68403 -0.00001 0.00000 0.00010 0.00010 2.68412 D14 -0.09489 0.00001 0.00000 0.00013 0.00013 -0.09476 D15 -2.16329 0.00001 0.00000 0.00004 0.00004 -2.16325 D16 -0.64263 -0.00001 0.00000 -0.00010 -0.00010 -0.64273 D17 2.86163 0.00001 0.00000 -0.00006 -0.00006 2.86157 D18 0.79324 0.00001 0.00000 -0.00016 -0.00016 0.79308 D19 -0.02530 0.00000 0.00000 -0.00018 -0.00018 -0.02548 D20 3.13353 0.00000 0.00000 -0.00025 -0.00025 3.13328 D21 -2.98501 0.00001 0.00000 0.00001 0.00001 -2.98500 D22 0.17382 0.00000 0.00000 -0.00006 -0.00006 0.17376 D23 0.64207 0.00001 0.00000 0.00072 0.00072 0.64279 D24 -2.86168 -0.00001 0.00000 0.00005 0.00005 -2.86162 D25 -0.79368 -0.00001 0.00000 0.00020 0.00020 -0.79349 D26 -2.68471 0.00000 0.00000 0.00055 0.00055 -2.68416 D27 0.09473 -0.00001 0.00000 -0.00011 -0.00011 0.09461 D28 2.16272 -0.00001 0.00000 0.00003 0.00003 2.16275 D29 0.02554 0.00001 0.00000 0.00039 0.00039 0.02592 D30 -3.12103 0.00000 0.00000 0.00030 0.00030 -3.12073 D31 -3.13403 0.00001 0.00000 0.00047 0.00047 -3.13357 D32 0.00259 0.00001 0.00000 0.00037 0.00037 0.00296 D33 0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00010 D34 3.13699 0.00000 0.00000 -0.00017 -0.00017 3.13682 D35 -3.13657 0.00000 0.00000 -0.00005 -0.00005 -3.13662 D36 0.00019 0.00000 0.00000 -0.00008 -0.00008 0.00010 D37 0.88008 -0.00002 0.00000 -0.00025 -0.00025 0.87983 D38 -1.02152 -0.00001 0.00000 -0.00017 -0.00017 -1.02169 D39 2.68168 -0.00001 0.00000 0.00013 0.00013 2.68181 D40 -1.28861 -0.00002 0.00000 -0.00033 -0.00033 -1.28893 D41 3.09298 -0.00001 0.00000 -0.00025 -0.00025 3.09273 D42 0.51300 -0.00001 0.00000 0.00005 0.00005 0.51304 D43 3.06255 -0.00001 0.00000 -0.00019 -0.00019 3.06236 D44 1.16095 0.00000 0.00000 -0.00011 -0.00011 1.16084 D45 -1.41903 0.00000 0.00000 0.00019 0.00019 -1.41884 D46 -0.87992 -0.00002 0.00000 0.00018 0.00018 -0.87974 D47 1.01999 0.00001 0.00000 0.00147 0.00147 1.02145 D48 -2.68280 0.00000 0.00000 0.00133 0.00133 -2.68147 D49 1.28883 -0.00001 0.00000 0.00039 0.00039 1.28922 D50 -3.09445 0.00001 0.00000 0.00168 0.00168 -3.09277 D51 -0.51405 0.00001 0.00000 0.00154 0.00154 -0.51251 D52 -3.06266 -0.00001 0.00000 0.00032 0.00032 -3.06234 D53 -1.16275 0.00002 0.00000 0.00161 0.00161 -1.16114 D54 1.41765 0.00001 0.00000 0.00147 0.00147 1.41911 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002931 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.367898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991231 1.398853 0.119225 2 6 0 0.804350 0.743709 -0.415425 3 6 0 0.790846 -0.715256 -0.464331 4 6 0 1.964884 -1.426608 0.024866 5 6 0 3.052349 -0.762107 0.484902 6 6 0 3.065864 0.685001 0.533175 7 1 0 1.983741 2.488082 0.156395 8 1 0 1.937024 -2.515566 -0.010567 9 1 0 3.939310 -1.290155 0.833542 10 1 0 3.962344 1.172005 0.915582 11 6 0 -0.376249 -1.378234 -0.759339 12 1 0 -1.113136 -1.026201 -1.475048 13 6 0 -0.350097 1.446484 -0.664383 14 1 0 -1.093217 1.157028 -1.401349 15 1 0 -0.441715 2.491118 -0.389773 16 1 0 -0.487452 -2.437040 -0.555324 17 16 0 -1.599597 -0.003173 0.730432 18 8 0 -1.124224 -0.053005 2.071744 19 8 0 -2.946899 0.024682 0.264987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457310 0.000000 3 C 2.500183 1.459847 0.000000 4 C 2.827158 2.500194 1.457292 0.000000 5 C 2.435043 2.851591 2.453087 1.354908 0.000000 6 C 1.354907 2.453107 2.851569 2.435041 1.447976 7 H 1.089890 2.181921 3.474144 3.916944 3.437087 8 H 3.916945 3.474153 2.181913 1.089891 2.136366 9 H 3.396472 3.940114 3.453667 2.137975 1.089534 10 H 2.137974 3.453686 3.940091 3.396470 2.180450 11 C 3.753538 2.452496 1.374293 2.469457 3.699059 12 H 4.249669 2.816404 2.177930 3.447357 4.611119 13 C 2.469438 1.374270 2.452527 3.753512 4.216084 14 H 3.447382 2.177989 2.816583 4.249852 4.942342 15 H 2.715022 2.146339 3.435927 4.616515 4.853556 16 H 4.616596 3.435912 2.146361 2.715059 4.051872 17 S 3.902986 2.765824 2.765635 3.902501 4.719838 18 O 3.953009 3.246562 3.246190 3.952099 4.523788 19 O 5.127837 3.879668 3.879452 5.127330 6.054616 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437087 5.006651 0.000000 9 H 2.180452 4.307883 2.494655 0.000000 10 H 1.089534 2.494653 4.307883 2.463634 0.000000 11 C 4.216121 4.621312 2.684290 4.600987 5.304005 12 H 4.942186 4.960084 3.696807 5.561157 6.025589 13 C 3.699025 2.684288 4.621280 5.303959 4.600953 14 H 4.611198 3.696748 4.960301 6.025759 5.561213 15 H 4.051789 2.486191 5.555994 5.915057 4.779094 16 H 4.853661 5.556093 2.486164 4.779176 5.915189 17 S 4.720066 4.401839 4.401010 5.687394 5.687751 18 O 4.524233 4.448049 4.446512 5.357525 5.358221 19 O 6.054854 5.512834 5.511941 7.033628 7.034007 11 12 13 14 15 11 C 0.000000 12 H 1.085895 0.000000 13 C 2.826435 2.711748 0.000000 14 H 2.711785 2.184563 1.085878 0.000000 15 H 3.887512 3.741678 1.084004 1.796535 0.000000 16 H 1.084001 1.796618 3.887482 3.741662 4.931149 17 S 2.367867 2.479390 2.368178 2.479311 2.969350 18 O 3.214146 3.677903 3.214674 3.677978 3.605197 19 O 3.102525 2.737657 3.103003 2.737703 3.576026 16 17 18 19 16 H 0.000000 17 S 2.968795 0.000000 18 O 3.604246 1.423931 0.000000 19 O 3.575173 1.425706 2.567596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801911 1.413516 -0.058344 2 6 0 0.656095 0.730318 -0.644944 3 6 0 0.655880 -0.729529 -0.645619 4 6 0 1.801276 -1.413642 -0.059312 5 6 0 2.852570 -0.724460 0.446243 6 6 0 2.852919 0.723515 0.446686 7 1 0 1.784494 2.503266 -0.058299 8 1 0 1.783303 -2.503385 -0.059877 9 1 0 3.719162 -1.232628 0.867988 10 1 0 3.719801 1.231005 0.868650 11 6 0 -0.485406 -1.412457 -0.991676 12 1 0 -1.177618 -1.090970 -1.764112 13 6 0 -0.484999 1.413977 -0.990100 14 1 0 -1.177617 1.093592 -1.762607 15 1 0 -0.601191 2.466241 -0.757069 16 1 0 -0.602019 -2.464907 -0.759711 17 16 0 -1.810732 -0.000069 0.370478 18 8 0 -1.421463 -0.001229 1.740167 19 8 0 -3.125797 0.000163 -0.180196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052907 0.7011574 0.6546670 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 337.7143585692 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 0.000066 0.000030 Ang= 0.03 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) = 0.400174701548E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0001 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 -0.000000785 0.000002564 0.000002465 2 6 0.000007213 0.000003637 -0.000010396 3 6 -0.000015382 -0.000003144 -0.000011403 4 6 0.000003747 -0.000005138 0.000000450 5 6 0.000003643 -0.000006675 0.000002771 6 6 0.000003402 0.000007651 0.000001083 7 1 -0.000001092 0.000000781 0.000004465 8 1 0.000000285 -0.000001032 0.000000976 9 1 0.000000518 -0.000000902 -0.000000620 10 1 0.000000450 0.000000898 -0.000000661 11 6 0.000008071 0.000005333 0.000002412 12 1 -0.000000168 -0.000003505 0.000001486 13 6 -0.000001608 0.000004886 -0.000002535 14 1 0.000001378 -0.000005456 -0.000002262 15 1 0.000001442 0.000001190 0.000001768 16 1 -0.000000585 -0.000001931 -0.000002956 17 16 -0.000002154 -0.000006881 0.000009794 18 8 -0.000003800 0.000003534 0.000004625 19 8 -0.000004576 0.000004189 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015382 RMS 0.000004602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009972 RMS 0.000002843 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05330 0.00447 0.00626 0.00707 0.00852 Eigenvalues --- 0.00985 0.01229 0.01592 0.01984 0.02269 Eigenvalues --- 0.02340 0.02662 0.02739 0.02843 0.02998 Eigenvalues --- 0.03360 0.03772 0.03884 0.04380 0.04476 Eigenvalues --- 0.04650 0.05289 0.05399 0.06237 0.10074 Eigenvalues --- 0.10606 0.10902 0.11007 0.11369 0.11687 Eigenvalues --- 0.15021 0.15372 0.16293 0.25756 0.25782 Eigenvalues --- 0.26277 0.26325 0.27109 0.27314 0.27713 Eigenvalues --- 0.28123 0.33199 0.41328 0.43482 0.48629 Eigenvalues --- 0.49982 0.51313 0.53355 0.54188 0.55522 Eigenvalues --- 0.73320 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 -0.60393 -0.56893 0.21439 -0.20818 0.19131 D13 A31 A23 A29 D18 1 -0.17369 0.16798 0.11088 0.09566 -0.09562 RFO step: Lambda0=2.515245633D-09 Lambda=-1.68291684D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021592 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R2 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R4 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R5 2.59699 0.00000 0.00000 0.00003 0.00003 2.59703 R6 2.75388 0.00001 0.00000 0.00002 0.00002 2.75390 R7 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R8 2.56041 0.00001 0.00000 0.00001 0.00001 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47462 0.00001 0.00000 0.00019 0.00019 4.47481 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47521 0.00001 0.00000 -0.00036 -0.00036 4.47485 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.11904 0.00000 0.00000 -0.00001 -0.00001 2.11904 A2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 A3 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.11850 0.00000 0.00000 0.00002 0.00002 2.11852 A6 2.09120 -0.00001 0.00000 -0.00006 -0.00006 2.09114 A7 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.09113 0.00000 0.00000 0.00001 0.00001 2.09114 A9 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A10 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A19 2.16685 0.00000 0.00000 0.00004 0.00004 2.16689 A20 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A21 1.59435 0.00001 0.00000 0.00005 0.00005 1.59440 A22 1.95097 0.00000 0.00000 -0.00005 -0.00005 1.95092 A23 1.44630 0.00000 0.00000 -0.00011 -0.00011 1.44619 A24 1.97774 0.00000 0.00000 0.00011 0.00011 1.97785 A25 2.16701 0.00000 0.00000 -0.00008 -0.00008 2.16693 A26 2.11521 0.00000 0.00000 -0.00002 -0.00002 2.11518 A27 1.59429 0.00001 0.00000 0.00011 0.00011 1.59440 A28 1.95085 0.00000 0.00000 0.00005 0.00005 1.95090 A29 1.44595 0.00000 0.00000 0.00018 0.00018 1.44613 A30 1.97807 0.00000 0.00000 -0.00015 -0.00015 1.97792 A31 1.27899 -0.00001 0.00000 0.00000 0.00000 1.27899 A32 1.98215 0.00001 0.00000 0.00024 0.00024 1.98239 A33 1.86939 0.00000 0.00000 -0.00006 -0.00006 1.86934 A34 1.98241 0.00000 0.00000 0.00004 0.00004 1.98245 A35 1.86958 0.00000 0.00000 -0.00011 -0.00011 1.86948 A36 2.24426 0.00000 0.00000 -0.00008 -0.00008 2.24418 D1 0.02504 0.00000 0.00000 0.00024 0.00024 0.02529 D2 2.98467 0.00000 0.00000 0.00012 0.00012 2.98479 D3 -3.13376 0.00000 0.00000 0.00027 0.00027 -3.13348 D4 -0.17413 0.00000 0.00000 0.00015 0.00015 -0.17398 D5 -0.02590 0.00000 0.00000 -0.00009 -0.00009 -0.02599 D6 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D7 3.13364 0.00000 0.00000 -0.00012 -0.00012 3.13352 D8 -0.00290 0.00000 0.00000 -0.00010 -0.00010 -0.00300 D9 0.00031 0.00000 0.00000 -0.00026 -0.00026 0.00006 D10 2.96279 0.00000 0.00000 -0.00028 -0.00028 2.96251 D11 -2.96226 0.00000 0.00000 -0.00015 -0.00015 -2.96241 D12 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D13 2.68412 0.00000 0.00000 -0.00007 -0.00007 2.68405 D14 -0.09476 0.00000 0.00000 0.00012 0.00012 -0.09464 D15 -2.16325 0.00000 0.00000 0.00023 0.00023 -2.16302 D16 -0.64273 0.00000 0.00000 -0.00018 -0.00018 -0.64291 D17 2.86157 0.00000 0.00000 0.00001 0.00001 2.86158 D18 0.79308 0.00000 0.00000 0.00012 0.00012 0.79320 D19 -0.02548 0.00000 0.00000 0.00012 0.00012 -0.02535 D20 3.13328 0.00000 0.00000 0.00010 0.00010 3.13338 D21 -2.98500 0.00000 0.00000 0.00014 0.00014 -2.98485 D22 0.17376 0.00000 0.00000 0.00013 0.00013 0.17388 D23 0.64279 0.00000 0.00000 0.00011 0.00011 0.64290 D24 -2.86162 0.00000 0.00000 0.00006 0.00006 -2.86157 D25 -0.79349 0.00000 0.00000 0.00022 0.00022 -0.79327 D26 -2.68416 0.00000 0.00000 0.00009 0.00009 -2.68407 D27 0.09461 0.00000 0.00000 0.00003 0.00003 0.09465 D28 2.16275 0.00000 0.00000 0.00019 0.00019 2.16294 D29 0.02592 0.00000 0.00000 0.00004 0.00004 0.02596 D30 -3.12073 0.00000 0.00000 0.00003 0.00003 -3.12071 D31 -3.13357 0.00000 0.00000 0.00006 0.00006 -3.13351 D32 0.00296 0.00000 0.00000 0.00005 0.00005 0.00301 D33 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D34 3.13682 0.00000 0.00000 -0.00007 -0.00007 3.13675 D35 -3.13662 0.00000 0.00000 -0.00005 -0.00005 -3.13667 D36 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D37 0.87983 0.00000 0.00000 -0.00008 -0.00008 0.87975 D38 -1.02169 0.00000 0.00000 -0.00008 -0.00008 -1.02177 D39 2.68181 0.00000 0.00000 -0.00018 -0.00018 2.68163 D40 -1.28893 0.00000 0.00000 -0.00012 -0.00012 -1.28906 D41 3.09273 0.00000 0.00000 -0.00012 -0.00012 3.09260 D42 0.51304 0.00000 0.00000 -0.00022 -0.00022 0.51282 D43 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06234 D44 1.16084 0.00000 0.00000 -0.00003 -0.00003 1.16081 D45 -1.41884 0.00000 0.00000 -0.00013 -0.00013 -1.41897 D46 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87974 D47 1.02145 0.00000 0.00000 0.00026 0.00026 1.02172 D48 -2.68147 0.00000 0.00000 0.00004 0.00004 -2.68143 D49 1.28922 0.00000 0.00000 -0.00010 -0.00010 1.28912 D50 -3.09277 0.00000 0.00000 0.00015 0.00015 -3.09262 D51 -0.51251 0.00000 0.00000 -0.00007 -0.00007 -0.51258 D52 -3.06234 0.00000 0.00000 0.00002 0.00002 -3.06232 D53 -1.16114 0.00000 0.00000 0.00027 0.00027 -1.16087 D54 1.41911 0.00000 0.00000 0.00006 0.00006 1.41917 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-7.156842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,16) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3679 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,15) 1.084 -DE/DX = 0.0 ! ! R18 R(13,17) 2.3682 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1421 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.381 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9785 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.8129 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3822 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4118 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1427 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.438 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6237 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7813 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5946 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6236 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7812 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.1511 -DE/DX = 0.0 ! ! A20 A(3,11,16) 121.1929 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3494 -DE/DX = 0.0 ! ! A22 A(12,11,16) 111.7824 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8667 -DE/DX = 0.0 ! ! A24 A(16,11,17) 113.3163 -DE/DX = 0.0 ! ! A25 A(2,13,14) 124.1607 -DE/DX = 0.0 ! ! A26 A(2,13,15) 121.1924 -DE/DX = 0.0 ! ! A27 A(2,13,17) 91.346 -DE/DX = 0.0 ! ! A28 A(14,13,15) 111.7756 -DE/DX = 0.0 ! ! A29 A(14,13,17) 82.847 -DE/DX = 0.0 ! ! A30 A(15,13,17) 113.3351 -DE/DX = 0.0 ! ! A31 A(11,17,13) 73.281 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5691 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.1083 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.5836 -DE/DX = 0.0 ! ! A35 A(13,17,19) 107.1193 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4348 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 171.0089 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5511 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) -9.977 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4842 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.8057 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5441 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1661 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0179 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7554 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -169.725 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) 0.0125 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 153.789 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -5.4294 -DE/DX = 0.0 ! ! D15 D(1,2,13,17) -123.9453 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -36.8256 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 163.956 -DE/DX = 0.0 ! ! D18 D(3,2,13,17) 45.4401 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.4596 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5236 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.0277 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9555 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8291 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -163.959 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4634 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.791 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) 5.421 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9165 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4854 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.8049 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5401 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1697 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0056 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7266 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7151 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.006 -DE/DX = 0.0 ! ! D37 D(3,11,17,13) 50.4106 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -58.5385 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 153.6565 -DE/DX = 0.0 ! ! D40 D(12,11,17,13) -73.8505 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 177.2003 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 29.3953 -DE/DX = 0.0 ! ! D43 D(16,11,17,13) 175.4604 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 66.5113 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -81.2937 -DE/DX = 0.0 ! ! D46 D(2,13,17,11) -50.4056 -DE/DX = 0.0 ! ! D47 D(2,13,17,18) 58.5251 -DE/DX = 0.0 ! ! D48 D(2,13,17,19) -153.6371 -DE/DX = 0.0 ! ! D49 D(14,13,17,11) 73.8668 -DE/DX = 0.0 ! ! D50 D(14,13,17,18) -177.2026 -DE/DX = 0.0 ! ! D51 D(14,13,17,19) -29.3647 -DE/DX = 0.0 ! ! D52 D(15,13,17,11) -175.4592 -DE/DX = 0.0 ! ! D53 D(15,13,17,18) -66.5286 -DE/DX = 0.0 ! ! D54 D(15,13,17,19) 81.3093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991231 1.398853 0.119225 2 6 0 0.804350 0.743709 -0.415425 3 6 0 0.790846 -0.715256 -0.464331 4 6 0 1.964884 -1.426608 0.024866 5 6 0 3.052349 -0.762107 0.484902 6 6 0 3.065864 0.685001 0.533175 7 1 0 1.983741 2.488082 0.156395 8 1 0 1.937024 -2.515566 -0.010567 9 1 0 3.939310 -1.290155 0.833542 10 1 0 3.962344 1.172005 0.915582 11 6 0 -0.376249 -1.378234 -0.759339 12 1 0 -1.113136 -1.026201 -1.475048 13 6 0 -0.350097 1.446484 -0.664383 14 1 0 -1.093217 1.157028 -1.401349 15 1 0 -0.441715 2.491118 -0.389773 16 1 0 -0.487452 -2.437040 -0.555324 17 16 0 -1.599597 -0.003173 0.730432 18 8 0 -1.124224 -0.053005 2.071744 19 8 0 -2.946899 0.024682 0.264987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457310 0.000000 3 C 2.500183 1.459847 0.000000 4 C 2.827158 2.500194 1.457292 0.000000 5 C 2.435043 2.851591 2.453087 1.354908 0.000000 6 C 1.354907 2.453107 2.851569 2.435041 1.447976 7 H 1.089890 2.181921 3.474144 3.916944 3.437087 8 H 3.916945 3.474153 2.181913 1.089891 2.136366 9 H 3.396472 3.940114 3.453667 2.137975 1.089534 10 H 2.137974 3.453686 3.940091 3.396470 2.180450 11 C 3.753538 2.452496 1.374293 2.469457 3.699059 12 H 4.249669 2.816404 2.177930 3.447357 4.611119 13 C 2.469438 1.374270 2.452527 3.753512 4.216084 14 H 3.447382 2.177989 2.816583 4.249852 4.942342 15 H 2.715022 2.146339 3.435927 4.616515 4.853556 16 H 4.616596 3.435912 2.146361 2.715059 4.051872 17 S 3.902986 2.765824 2.765635 3.902501 4.719838 18 O 3.953009 3.246562 3.246190 3.952099 4.523788 19 O 5.127837 3.879668 3.879452 5.127330 6.054616 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437087 5.006651 0.000000 9 H 2.180452 4.307883 2.494655 0.000000 10 H 1.089534 2.494653 4.307883 2.463634 0.000000 11 C 4.216121 4.621312 2.684290 4.600987 5.304005 12 H 4.942186 4.960084 3.696807 5.561157 6.025589 13 C 3.699025 2.684288 4.621280 5.303959 4.600953 14 H 4.611198 3.696748 4.960301 6.025759 5.561213 15 H 4.051789 2.486191 5.555994 5.915057 4.779094 16 H 4.853661 5.556093 2.486164 4.779176 5.915189 17 S 4.720066 4.401839 4.401010 5.687394 5.687751 18 O 4.524233 4.448049 4.446512 5.357525 5.358221 19 O 6.054854 5.512834 5.511941 7.033628 7.034007 11 12 13 14 15 11 C 0.000000 12 H 1.085895 0.000000 13 C 2.826435 2.711748 0.000000 14 H 2.711785 2.184563 1.085878 0.000000 15 H 3.887512 3.741678 1.084004 1.796535 0.000000 16 H 1.084001 1.796618 3.887482 3.741662 4.931149 17 S 2.367867 2.479390 2.368178 2.479311 2.969350 18 O 3.214146 3.677903 3.214674 3.677978 3.605197 19 O 3.102525 2.737657 3.103003 2.737703 3.576026 16 17 18 19 16 H 0.000000 17 S 2.968795 0.000000 18 O 3.604246 1.423931 0.000000 19 O 3.575173 1.425706 2.567596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801911 1.413516 -0.058344 2 6 0 0.656095 0.730318 -0.644944 3 6 0 0.655880 -0.729529 -0.645619 4 6 0 1.801276 -1.413642 -0.059312 5 6 0 2.852570 -0.724460 0.446243 6 6 0 2.852919 0.723515 0.446686 7 1 0 1.784494 2.503266 -0.058299 8 1 0 1.783303 -2.503385 -0.059877 9 1 0 3.719162 -1.232628 0.867988 10 1 0 3.719801 1.231005 0.868650 11 6 0 -0.485406 -1.412457 -0.991676 12 1 0 -1.177618 -1.090970 -1.764112 13 6 0 -0.484999 1.413977 -0.990100 14 1 0 -1.177617 1.093592 -1.762607 15 1 0 -0.601191 2.466241 -0.757069 16 1 0 -0.602019 -2.464907 -0.759711 17 16 0 -1.810732 -0.000069 0.370478 18 8 0 -1.421463 -0.001229 1.740167 19 8 0 -3.125797 0.000163 -0.180196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052907 0.7011574 0.6546670 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.01806 0.32671 -0.04914 0.17464 0.38234 2 1PX -0.00965 -0.01730 -0.00023 0.15218 -0.03734 3 1PY -0.00713 -0.11649 0.01668 -0.06361 -0.00330 4 1PZ -0.00276 -0.00818 0.00171 0.06941 -0.01754 5 2 C 1S 0.06067 0.41300 -0.05970 -0.25026 0.30074 6 1PX -0.02543 0.02945 -0.00350 0.18557 0.00030 7 1PY -0.01005 -0.06036 0.00582 0.02701 0.20439 8 1PZ 0.00349 0.03331 0.00415 0.06584 0.01906 9 3 C 1S 0.06069 0.41301 -0.05968 -0.25026 -0.30073 10 1PX -0.02544 0.02946 -0.00350 0.18556 -0.00023 11 1PY 0.01003 0.06032 -0.00583 -0.02713 0.20440 12 1PZ 0.00350 0.03337 0.00415 0.06584 -0.01889 13 4 C 1S 0.01807 0.32672 -0.04912 0.17464 -0.38234 14 1PX -0.00966 -0.01725 -0.00024 0.15220 0.03734 15 1PY 0.00713 0.11650 -0.01668 0.06349 -0.00333 16 1PZ -0.00276 -0.00811 0.00170 0.06946 0.01756 17 5 C 1S 0.00848 0.29616 -0.04795 0.38777 -0.17279 18 1PX -0.00570 -0.09895 0.01420 -0.03795 0.07635 19 1PY 0.00162 0.04481 -0.00726 0.06445 0.11987 20 1PZ -0.00227 -0.04782 0.00740 -0.01979 0.03672 21 6 C 1S 0.00848 0.29616 -0.04796 0.38777 0.17280 22 1PX -0.00570 -0.09897 0.01420 -0.03798 -0.07630 23 1PY -0.00161 -0.04473 0.00724 -0.06442 0.11993 24 1PZ -0.00227 -0.04784 0.00740 -0.01983 -0.03663 25 7 H 1S 0.00608 0.09959 -0.01542 0.04584 0.17474 26 8 H 1S 0.00609 0.09960 -0.01542 0.04584 -0.17473 27 9 H 1S 0.00150 0.08381 -0.01421 0.14412 -0.06974 28 10 H 1S 0.00150 0.08381 -0.01421 0.14412 0.06974 29 11 C 1S 0.06752 0.19934 -0.05042 -0.31641 -0.30271 30 1PX -0.00850 0.08853 0.00019 -0.05478 -0.09978 31 1PY 0.02723 0.06516 -0.01344 -0.07967 0.00187 32 1PZ 0.01851 0.02939 0.00667 -0.00874 -0.03429 33 12 H 1S 0.03845 0.06964 -0.03630 -0.14306 -0.09384 34 13 C 1S 0.06747 0.19934 -0.05044 -0.31641 0.30273 35 1PX -0.00849 0.08851 0.00018 -0.05476 0.09979 36 1PY -0.02724 -0.06522 0.01343 0.07969 0.00181 37 1PZ 0.01846 0.02930 0.00667 -0.00865 0.03427 38 14 H 1S 0.03843 0.06964 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02307 0.06506 -0.01687 -0.10629 0.14078 40 16 H 1S 0.02310 0.06506 -0.01686 -0.10629 -0.14077 41 17 S 1S 0.63390 -0.02779 -0.00740 -0.02250 0.00001 42 1PX -0.15139 0.12088 0.30240 -0.09621 -0.00001 43 1PY -0.00018 -0.00001 -0.00026 -0.00004 0.04854 44 1PZ 0.14322 0.00148 0.36658 0.07504 0.00006 45 1D 0 0.04150 0.00561 0.07700 0.00423 0.00000 46 1D+1 0.07307 -0.01519 -0.00926 0.01605 0.00001 47 1D-1 -0.00010 0.00000 -0.00008 -0.00001 -0.00366 48 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00000 49 1D-2 -0.00005 0.00001 -0.00001 -0.00001 0.00448 50 18 O 1S 0.44561 0.02156 0.58785 0.06696 0.00004 51 1PX -0.09700 0.01911 -0.02880 -0.02638 -0.00001 52 1PY 0.00020 0.00000 0.00016 0.00001 0.01148 53 1PZ -0.24609 -0.00882 -0.18223 -0.00625 0.00000 54 19 O 1S 0.42852 -0.15854 -0.57010 0.08776 0.00001 55 1PX 0.22786 -0.04870 -0.17942 0.00866 0.00000 56 1PY -0.00007 0.00001 0.00000 -0.00001 0.01147 57 1PZ 0.12370 -0.03188 -0.04353 0.03045 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.28201 -0.18682 -0.29077 0.12660 0.03962 2 1PX -0.16703 0.14968 -0.01815 -0.26164 0.01092 3 1PY 0.01305 0.01747 -0.19786 0.01185 -0.01227 4 1PZ -0.07692 0.07986 -0.01360 -0.13103 0.01558 5 2 C 1S 0.13119 -0.19806 0.20642 0.21132 -0.02959 6 1PX -0.15857 -0.21370 -0.04189 0.13361 0.03350 7 1PY 0.08673 0.07080 -0.31040 0.12600 -0.04758 8 1PZ -0.05859 -0.08256 -0.03376 0.06278 0.05923 9 3 C 1S -0.13119 -0.19806 0.20638 -0.21136 -0.02953 10 1PX 0.15858 -0.21370 -0.04179 -0.13353 0.03357 11 1PY 0.08659 -0.07065 0.31047 0.12608 0.04747 12 1PZ 0.05873 -0.08266 -0.03350 -0.06271 0.05933 13 4 C 1S 0.28202 -0.18682 -0.29078 -0.12655 0.03967 14 1PX 0.16702 0.14967 -0.01802 0.26165 0.01082 15 1PY 0.01292 -0.01760 0.19787 0.01161 0.01225 16 1PZ 0.07696 0.07986 -0.01345 0.13108 0.01555 17 5 C 1S 0.28037 0.29489 0.10220 0.24443 -0.03389 18 1PX -0.06412 0.15317 0.10917 0.06751 -0.05679 19 1PY -0.18571 0.11611 0.20256 -0.15090 -0.03121 20 1PZ -0.03190 0.07643 0.05063 0.03381 -0.02283 21 6 C 1S -0.28037 0.29489 0.10217 -0.24445 -0.03379 22 1PX 0.06403 0.15311 0.10907 -0.06762 -0.05674 23 1PY -0.18576 -0.11623 -0.20267 -0.15080 0.03131 24 1PZ 0.03179 0.07635 0.05049 -0.03390 -0.02280 25 7 H 1S -0.11676 -0.07305 -0.24977 0.06687 0.00924 26 8 H 1S 0.11676 -0.07304 -0.24978 -0.06682 0.00926 27 9 H 1S 0.13797 0.18816 0.05355 0.19400 -0.04001 28 10 H 1S -0.13797 0.18816 0.05353 -0.19401 -0.03994 29 11 C 1S -0.35977 0.28078 -0.16838 0.24339 -0.08838 30 1PX -0.03077 -0.10640 0.06145 -0.20057 -0.06991 31 1PY 0.00315 -0.00999 0.17411 -0.06873 0.05498 32 1PZ -0.00224 -0.04934 0.01191 -0.08768 0.04788 33 12 H 1S -0.14828 0.19272 -0.08303 0.20663 -0.02094 34 13 C 1S 0.35979 0.28078 -0.16839 -0.24341 -0.08825 35 1PX 0.03077 -0.10642 0.06142 0.20056 -0.06998 36 1PY 0.00314 0.01008 -0.17416 -0.06890 -0.05498 37 1PZ 0.00223 -0.04933 0.01175 0.08758 0.04775 38 14 H 1S 0.14829 0.19273 -0.08306 -0.20665 -0.02081 39 15 H 1S 0.16442 0.13489 -0.18090 -0.15850 -0.06265 40 16 H 1S -0.16441 0.13489 -0.18089 0.15849 -0.06273 41 17 S 1S 0.00000 0.09478 -0.00697 0.00010 0.50447 42 1PX -0.00002 0.08006 0.00410 0.00002 0.06768 43 1PY 0.06997 0.00003 0.00002 -0.09161 0.00008 44 1PZ 0.00007 -0.07205 0.00408 -0.00008 -0.05753 45 1D 0 0.00000 0.00158 -0.00217 0.00001 -0.00670 46 1D+1 0.00001 -0.01224 0.00061 -0.00001 -0.00939 47 1D-1 -0.00591 0.00001 0.00000 0.00685 0.00002 48 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00920 49 1D-2 0.00545 0.00001 0.00000 -0.00140 0.00000 50 18 O 1S 0.00003 -0.06140 -0.00525 -0.00011 -0.49784 51 1PX -0.00001 0.01717 0.00462 -0.00001 -0.05782 52 1PY 0.01826 0.00001 0.00001 -0.03524 0.00025 53 1PZ 0.00001 -0.02297 -0.00207 -0.00008 -0.28195 54 19 O 1S 0.00002 -0.12083 0.02812 -0.00012 -0.49637 55 1PX 0.00000 0.02791 -0.00613 0.00006 0.26854 56 1PY 0.02048 0.00001 0.00001 -0.04505 -0.00002 57 1PZ 0.00002 -0.02671 0.00337 -0.00002 0.09317 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 1 1 C 1S 0.01670 0.07900 0.18144 -0.00932 0.01521 2 1PX -0.04756 0.24752 -0.02732 0.03376 -0.01248 3 1PY 0.28503 0.10189 0.21387 -0.04435 -0.11446 4 1PZ -0.00986 0.10539 -0.01300 0.17770 0.01169 5 2 C 1S 0.09120 -0.03621 -0.20622 -0.06044 0.03504 6 1PX -0.15951 -0.11669 0.15314 -0.21483 0.01602 7 1PY 0.08594 -0.24192 -0.08109 0.06326 -0.00527 8 1PZ -0.04431 -0.09982 0.06025 0.19794 0.06054 9 3 C 1S 0.09117 -0.03616 0.20627 -0.06019 -0.03546 10 1PX -0.15950 -0.11664 -0.15304 -0.21487 -0.01756 11 1PY -0.08584 0.24202 -0.08104 -0.06337 -0.00578 12 1PZ -0.04437 -0.09962 -0.06044 0.19823 -0.05950 13 4 C 1S 0.01674 0.07895 -0.18146 -0.00934 -0.01528 14 1PX -0.04772 0.24746 0.02733 0.03363 0.01282 15 1PY -0.28503 -0.10202 0.21381 0.04484 -0.11412 16 1PZ -0.01006 0.10540 0.01300 0.17780 -0.01059 17 5 C 1S 0.03377 -0.02856 0.19132 0.01658 -0.00956 18 1PX 0.29616 -0.09771 0.13518 -0.17981 0.05537 19 1PY -0.14659 -0.28807 -0.08709 0.01957 -0.00550 20 1PZ 0.15051 -0.05461 0.06543 0.03371 0.02089 21 6 C 1S 0.03381 -0.02862 -0.19131 0.01646 0.00970 22 1PX 0.29626 -0.09760 -0.13507 -0.17967 -0.05674 23 1PY 0.14638 0.28812 -0.08706 -0.01951 -0.00563 24 1PZ 0.15060 -0.05446 -0.06543 0.03373 -0.02079 25 7 H 1S 0.19058 0.09619 0.24199 -0.03763 -0.07554 26 8 H 1S 0.19061 0.09612 -0.24196 -0.03808 0.07524 27 9 H 1S 0.25356 0.00767 0.21501 -0.09179 0.03352 28 10 H 1S 0.25360 0.00761 -0.21494 -0.09178 -0.03426 29 11 C 1S -0.08112 -0.04421 -0.01270 0.00090 0.04280 30 1PX 0.23814 -0.12623 0.26935 0.04875 0.05471 31 1PY 0.09834 0.28306 0.21967 0.03996 -0.10436 32 1PZ 0.12300 -0.14856 0.07496 0.26637 -0.07906 33 12 H 1S -0.18430 0.16302 -0.11141 -0.14599 0.00787 34 13 C 1S -0.08110 -0.04420 0.01269 0.00120 -0.04270 35 1PX 0.23818 -0.12645 -0.26923 0.04902 -0.05415 36 1PY -0.09858 -0.28279 0.21994 -0.03960 -0.10471 37 1PZ 0.12285 -0.14884 -0.07472 0.26562 0.08055 38 14 H 1S -0.18432 0.16305 0.11140 -0.14577 -0.00882 39 15 H 1S -0.09785 -0.20743 0.16455 0.00680 -0.07717 40 16 H 1S -0.09783 -0.20748 -0.16450 0.00633 0.07720 41 17 S 1S 0.02244 -0.01769 0.00001 0.06094 0.00020 42 1PX -0.01029 0.08503 -0.00004 0.34070 0.00101 43 1PY -0.00002 0.00013 0.07806 -0.00185 0.57674 44 1PZ 0.05238 -0.11608 0.00010 -0.06303 0.00042 45 1D 0 -0.00614 0.00691 0.00000 0.01575 0.00012 46 1D+1 -0.00178 0.00398 -0.00001 0.03656 0.00008 47 1D-1 0.00000 0.00000 -0.00011 -0.00011 0.03167 48 1D+2 0.00764 -0.00208 0.00001 -0.01322 0.00000 49 1D-2 0.00000 -0.00001 -0.00735 0.00008 -0.03646 50 18 O 1S -0.07527 0.11329 -0.00003 -0.08087 -0.00037 51 1PX -0.02535 0.09340 -0.00004 0.27959 0.00075 52 1PY 0.00006 -0.00003 0.05233 -0.00151 0.52313 53 1PZ -0.05541 0.07519 0.00002 -0.23670 -0.00046 54 19 O 1S 0.00107 0.04715 -0.00002 0.25078 0.00087 55 1PX -0.01097 -0.00072 -0.00001 -0.22712 -0.00096 56 1PY -0.00002 0.00011 0.06697 -0.00155 0.52593 57 1PZ 0.05000 -0.11841 0.00010 -0.28905 -0.00044 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 1 1 C 1S -0.02039 -0.05664 -0.01014 -0.06309 0.04857 2 1PX 0.20069 -0.02368 0.08502 -0.07434 -0.08904 3 1PY -0.04774 0.44864 -0.03096 -0.09141 0.09205 4 1PZ 0.03045 0.00974 0.08720 0.00094 -0.17903 5 2 C 1S -0.01000 -0.04521 -0.03336 -0.02227 -0.05425 6 1PX -0.14119 -0.18395 -0.21298 0.08035 0.03430 7 1PY 0.03859 0.01193 0.16588 0.02753 0.26642 8 1PZ -0.19178 -0.05694 -0.03121 0.10894 -0.14934 9 3 C 1S -0.00989 0.04516 -0.03332 0.02224 -0.05428 10 1PX -0.14094 0.18394 -0.21309 -0.08029 0.03418 11 1PY -0.03835 0.01167 -0.16580 0.02758 -0.26629 12 1PZ -0.19178 0.05725 -0.03145 -0.10879 -0.14952 13 4 C 1S -0.02026 0.05666 -0.01018 0.06311 0.04856 14 1PX 0.20075 0.02371 0.08500 0.07416 -0.08906 15 1PY 0.04825 0.44861 0.03072 -0.09147 -0.09200 16 1PZ 0.03048 -0.00946 0.08718 -0.00095 -0.17907 17 5 C 1S 0.02482 0.03354 0.03443 -0.05289 0.02397 18 1PX -0.15397 -0.24582 -0.18153 -0.08162 0.02168 19 1PY -0.04233 0.02387 0.07918 0.01512 0.33752 20 1PZ -0.12631 -0.12669 -0.04855 -0.05498 -0.11557 21 6 C 1S 0.02480 -0.03354 0.03442 0.05288 0.02399 22 1PX -0.15356 0.24589 -0.18171 0.08166 0.02147 23 1PY 0.04253 0.02351 -0.07908 0.01497 -0.33746 24 1PZ -0.12607 0.12675 -0.04864 0.05507 -0.11581 25 7 H 1S -0.04882 0.29416 -0.03146 -0.09091 0.09252 26 8 H 1S -0.04921 -0.29413 -0.03137 0.09093 0.09259 27 9 H 1S -0.09862 -0.16703 -0.12983 -0.09926 -0.12597 28 10 H 1S -0.09833 0.16702 -0.12994 0.09927 -0.12599 29 11 C 1S 0.05296 0.02348 0.01193 0.03741 -0.03083 30 1PX 0.18505 -0.12702 0.20309 -0.07016 0.06659 31 1PY 0.01385 -0.05501 0.09446 0.42054 0.23922 32 1PZ -0.05418 -0.10494 0.11689 -0.28102 -0.17045 33 12 H 1S -0.04718 0.10690 -0.12569 0.26479 0.10451 34 13 C 1S 0.05297 -0.02353 0.01195 -0.03744 -0.03080 35 1PX 0.18524 0.12694 0.20302 0.07031 0.06644 36 1PY -0.01366 -0.05525 -0.09452 0.42019 -0.23913 37 1PZ -0.05403 0.10504 0.11675 0.28145 -0.17087 38 14 H 1S -0.04743 -0.10693 -0.12569 -0.26476 0.10460 39 15 H 1S -0.00557 -0.03562 -0.06102 0.31145 -0.21916 40 16 H 1S -0.00574 0.03557 -0.06112 -0.31149 -0.21911 41 17 S 1S -0.07984 0.00008 -0.00590 0.00004 0.03610 42 1PX -0.13666 0.00015 -0.19352 0.00010 0.12170 43 1PY -0.00049 0.11491 0.00009 0.03318 -0.00005 44 1PZ 0.35750 -0.00019 -0.17312 -0.00004 -0.03176 45 1D 0 0.01783 0.00001 -0.05809 0.00003 0.03502 46 1D+1 -0.07111 0.00006 -0.00340 0.00003 0.03545 47 1D-1 -0.00004 0.01123 0.00005 0.01414 -0.00005 48 1D+2 -0.01189 0.00002 0.03434 0.00001 -0.00833 49 1D-2 0.00007 -0.00573 0.00001 -0.00166 -0.00002 50 18 O 1S -0.23879 0.00017 0.22800 0.00001 -0.03851 51 1PX -0.35540 0.00032 0.00646 0.00013 0.10502 52 1PY 0.00001 0.12177 -0.00041 0.05751 0.00005 53 1PZ -0.23617 0.00024 0.42052 -0.00002 -0.15296 54 19 O 1S 0.08201 -0.00003 -0.23872 0.00004 0.06658 55 1PX -0.32906 0.00021 0.39126 0.00002 -0.04172 56 1PY -0.00048 0.10447 -0.00005 0.01942 0.00004 57 1PZ 0.30004 -0.00020 0.13808 -0.00014 -0.18711 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S 0.03689 0.00581 -0.01250 0.00290 0.00777 2 1PX -0.22154 0.27674 0.10220 -0.01604 -0.02180 3 1PY 0.09073 0.03098 0.30165 -0.00351 -0.04243 4 1PZ 0.23228 0.20640 -0.03771 -0.01216 -0.01342 5 2 C 1S -0.02593 -0.06079 0.00373 0.00077 -0.00922 6 1PX -0.06111 -0.29142 -0.08237 0.02091 0.02608 7 1PY -0.00749 -0.03704 -0.33871 -0.00024 0.05385 8 1PZ 0.22921 -0.04423 -0.04638 0.00066 0.01139 9 3 C 1S -0.02587 0.06081 0.00374 -0.00076 -0.00923 10 1PX -0.06091 0.29150 -0.08215 -0.02091 0.02606 11 1PY 0.00728 -0.03731 0.33877 -0.00029 -0.05386 12 1PZ 0.22926 0.04413 -0.04600 -0.00065 0.01136 13 4 C 1S 0.03688 -0.00583 -0.01249 -0.00290 0.00777 14 1PX -0.22183 -0.27658 0.10187 0.01603 -0.02178 15 1PY -0.09066 0.03141 -0.30167 -0.00349 0.04245 16 1PZ 0.23206 -0.20663 -0.03784 0.01216 -0.01340 17 5 C 1S -0.00303 0.03519 0.01617 -0.00065 -0.00416 18 1PX -0.11442 0.30850 0.00350 -0.01386 0.01283 19 1PY 0.16566 -0.00025 0.31152 -0.00097 -0.03733 20 1PZ 0.31101 0.11388 -0.12516 -0.00541 0.00454 21 6 C 1S -0.00308 -0.03520 0.01616 0.00065 -0.00416 22 1PX -0.11469 -0.30837 0.00325 0.01386 0.01284 23 1PY -0.16580 0.00021 -0.31144 -0.00095 0.03732 24 1PZ 0.31083 -0.11408 -0.12545 0.00542 0.00456 25 7 H 1S 0.09293 0.02481 0.25315 -0.00107 -0.03285 26 8 H 1S 0.09285 -0.02496 0.25314 0.00103 -0.03285 27 9 H 1S -0.03891 0.25918 -0.15408 -0.01146 0.02336 28 10 H 1S -0.03911 -0.25908 -0.15418 0.01148 0.02335 29 11 C 1S 0.00537 -0.05499 -0.02254 -0.00110 0.00969 30 1PX -0.14528 -0.17777 -0.07018 0.01942 -0.01392 31 1PY 0.15569 -0.02463 -0.14072 -0.00682 0.03847 32 1PZ -0.03703 -0.21142 0.09779 0.02691 -0.04437 33 12 H 1S 0.13342 0.16216 -0.08036 -0.02152 0.03909 34 13 C 1S 0.00539 0.05499 -0.02253 0.00110 0.00969 35 1PX -0.14522 0.17791 -0.06998 -0.01942 -0.01393 36 1PY -0.15565 -0.02487 0.14069 -0.00680 -0.03841 37 1PZ -0.03696 0.21128 0.09802 -0.02690 -0.04439 38 14 H 1S 0.13328 -0.16217 -0.08045 0.02151 0.03907 39 15 H 1S -0.10406 0.03439 0.13356 -0.00767 -0.03321 40 16 H 1S -0.10406 -0.03439 0.13351 0.00765 -0.03321 41 17 S 1S -0.04488 0.00001 0.00816 0.00000 0.00142 42 1PX -0.10893 0.00003 0.00853 0.00001 0.05771 43 1PY -0.00008 -0.00720 0.00001 0.00353 -0.00004 44 1PZ 0.10285 -0.00003 0.00286 0.00001 0.05926 45 1D 0 -0.01203 0.00003 -0.03738 0.00021 -0.16680 46 1D+1 -0.09910 0.00006 -0.00906 0.00009 0.02123 47 1D-1 0.00003 0.00735 0.00006 0.15287 0.00015 48 1D+2 -0.01613 0.00001 0.01235 0.00010 0.09581 49 1D-2 0.00008 0.01769 0.00001 0.13482 0.00000 50 18 O 1S -0.01527 -0.00001 0.00788 0.00000 0.00274 51 1PX -0.28558 0.00009 0.09009 -0.00002 0.67390 52 1PY -0.00008 0.01623 0.00005 0.69066 0.00004 53 1PZ 0.10549 -0.00007 0.03724 0.00063 -0.03341 54 19 O 1S -0.00370 0.00000 -0.00151 0.00000 0.00020 55 1PX -0.17213 0.00009 -0.02574 0.00011 -0.12467 56 1PY -0.00021 -0.07665 -0.00011 -0.68968 -0.00051 57 1PZ 0.24077 -0.00019 0.12174 -0.00050 0.67313 26 27 28 29 30 O O O O V Eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 -0.05484 1 1 C 1S -0.01972 0.02339 -0.00871 0.01202 0.01625 2 1PX -0.04167 -0.25350 -0.04684 0.12677 0.09942 3 1PY 0.04526 -0.01550 -0.00487 -0.00110 -0.01059 4 1PZ 0.20293 0.35520 0.12480 -0.31990 -0.25823 5 2 C 1S 0.03432 0.00263 -0.00113 0.00313 -0.01026 6 1PX 0.05849 -0.07372 0.15012 0.01446 0.09474 7 1PY -0.06595 -0.02980 0.02832 -0.02702 0.04238 8 1PZ -0.25362 0.30565 -0.32851 0.03143 -0.21121 9 3 C 1S 0.03433 -0.00261 0.00122 -0.00311 -0.01026 10 1PX 0.05858 0.07373 0.12253 0.08810 0.09488 11 1PY 0.06616 -0.02944 -0.00331 -0.03885 -0.04224 12 1PZ -0.25350 -0.30563 -0.22638 -0.24015 -0.21144 13 4 C 1S -0.01969 -0.02338 0.00139 -0.01478 0.01626 14 1PX -0.04175 0.25356 0.04834 -0.12624 0.09945 15 1PY -0.04535 -0.01552 0.00443 0.00225 0.01070 16 1PZ 0.20291 -0.35519 -0.11704 0.32279 -0.25818 17 5 C 1S 0.00801 0.00257 -0.00023 0.00430 -0.00080 18 1PX -0.18952 0.06967 -0.03532 -0.16436 -0.11329 19 1PY 0.03133 -0.00588 -0.00220 -0.00449 -0.00026 20 1PZ 0.33510 -0.24891 0.07972 0.30399 0.23674 21 6 C 1S 0.00802 -0.00257 0.00267 -0.00339 -0.00079 22 1PX -0.18950 -0.06964 -0.13490 0.10032 -0.11321 23 1PY -0.03143 -0.00609 0.00453 -0.00187 0.00017 24 1PZ 0.33509 0.24888 0.26035 -0.17610 0.23662 25 7 H 1S 0.03226 0.00239 -0.00779 0.00420 -0.00801 26 8 H 1S 0.03227 -0.00230 -0.00308 -0.00828 -0.00801 27 9 H 1S -0.02714 -0.03480 0.00396 -0.00889 0.00463 28 10 H 1S -0.02714 0.03475 -0.00289 0.00931 0.00463 29 11 C 1S -0.02216 -0.02709 -0.01319 -0.05469 0.05734 30 1PX 0.15797 0.22102 -0.04909 0.24773 -0.24845 31 1PY -0.14368 -0.15078 0.01136 -0.17250 0.15629 32 1PZ -0.20682 -0.20769 0.14007 -0.33138 0.37184 33 12 H 1S -0.01923 -0.05166 -0.07317 -0.01804 -0.02816 34 13 C 1S -0.02213 0.02707 -0.04594 0.03245 0.05736 35 1PX 0.15798 -0.22107 0.12638 -0.21860 -0.24844 36 1PY 0.14378 -0.15091 0.10521 -0.13749 -0.15659 37 1PZ -0.20674 0.20764 -0.11296 0.34148 0.37181 38 14 H 1S -0.01922 0.05167 -0.06693 -0.03465 -0.02811 39 15 H 1S 0.05550 -0.05126 0.03592 -0.01203 -0.00624 40 16 H 1S 0.05552 0.05126 0.01907 0.03270 -0.00625 41 17 S 1S -0.12992 -0.00001 0.42171 0.15867 -0.23688 42 1PX -0.05599 0.00000 0.20085 0.07555 0.02711 43 1PY -0.00008 0.01000 -0.03281 0.08792 -0.00032 44 1PZ 0.06023 0.00001 -0.18257 -0.06861 -0.03547 45 1D 0 0.04747 -0.00004 -0.08891 -0.03350 0.05443 46 1D+1 0.16538 0.00005 -0.20850 -0.07839 0.06240 47 1D-1 -0.00010 -0.03087 0.01479 -0.03873 -0.00009 48 1D+2 0.05547 -0.00002 -0.11268 -0.04243 0.06335 49 1D-2 -0.00011 0.03306 -0.01639 0.04405 -0.00007 50 18 O 1S -0.02697 0.00000 0.00992 0.00373 0.03772 51 1PX 0.22256 0.00005 -0.02661 -0.00999 -0.09740 52 1PY 0.00021 -0.13893 0.05559 -0.14891 0.00035 53 1PZ -0.26976 -0.00016 0.36420 0.13685 -0.16566 54 19 O 1S -0.02186 0.00000 0.00861 0.00324 0.03316 55 1PX 0.27461 0.00006 -0.37676 -0.14168 0.12613 56 1PY 0.00009 -0.13775 0.05746 -0.15307 0.00013 57 1PZ -0.14436 -0.00010 -0.01008 -0.00394 0.12533 31 32 33 34 35 V V V V V Eigenvalues -- -0.01558 0.01625 0.02779 0.04674 0.08206 1 1 C 1S -0.00577 0.01215 -0.00132 -0.00654 0.00215 2 1PX 0.01784 -0.23076 -0.07666 0.04282 0.16716 3 1PY 0.00424 -0.01304 -0.00101 0.00364 0.00299 4 1PZ -0.01753 0.42823 0.15896 -0.06117 -0.33688 5 2 C 1S 0.01386 -0.00152 -0.03690 -0.02088 -0.04601 6 1PX 0.13830 0.11347 -0.12088 -0.01083 -0.14601 7 1PY 0.00994 0.02573 0.01095 -0.01839 0.00884 8 1PZ -0.29241 -0.27452 0.29231 0.09768 0.36839 9 3 C 1S -0.01388 -0.00151 0.03692 -0.02089 0.04602 10 1PX -0.13838 0.11341 0.12101 -0.01082 0.14617 11 1PY 0.00969 -0.02547 0.01116 0.01830 0.00911 12 1PZ 0.29235 -0.27427 -0.29240 0.09767 -0.36832 13 4 C 1S 0.00580 0.01215 0.00131 -0.00655 -0.00219 14 1PX -0.01767 -0.23085 0.07661 0.04284 -0.16712 15 1PY 0.00426 0.01291 -0.00097 -0.00363 0.00286 16 1PZ 0.01711 0.42828 -0.15879 -0.06118 0.33692 17 5 C 1S 0.00046 0.00112 -0.00228 -0.00273 0.00479 18 1PX 0.09263 0.12896 -0.17136 -0.01234 0.16551 19 1PY 0.00205 -0.00372 -0.00098 0.00227 0.00075 20 1PZ -0.18821 -0.27253 0.35479 0.03464 -0.34871 21 6 C 1S -0.00045 0.00112 0.00227 -0.00273 -0.00481 22 1PX -0.09276 0.12883 0.17137 -0.01232 -0.16544 23 1PY 0.00199 0.00384 -0.00085 -0.00228 0.00061 24 1PZ 0.18851 -0.27234 -0.35489 0.03461 0.34874 25 7 H 1S -0.00001 -0.00502 -0.00343 0.00286 -0.00640 26 8 H 1S -0.00002 -0.00499 0.00345 0.00286 0.00644 27 9 H 1S 0.00127 0.00439 0.00143 -0.00207 -0.00117 28 10 H 1S -0.00128 0.00437 -0.00141 -0.00206 0.00114 29 11 C 1S 0.01964 0.01419 0.04165 -0.03927 0.01332 30 1PX 0.01009 -0.11343 -0.17565 0.13016 -0.12939 31 1PY 0.00011 0.06175 0.09795 -0.07661 0.06368 32 1PZ -0.02694 0.15823 0.23391 -0.16133 0.14324 33 12 H 1S 0.05317 -0.03364 -0.02458 -0.01908 -0.04233 34 13 C 1S -0.01959 0.01420 -0.04160 -0.03927 -0.01327 35 1PX -0.01031 -0.11351 0.17552 0.13016 0.12943 36 1PY -0.00002 -0.06193 0.09804 0.07672 0.06374 37 1PZ 0.02726 0.15835 -0.23369 -0.16129 -0.14319 38 14 H 1S -0.05317 -0.03366 0.02458 -0.01908 0.04234 39 15 H 1S 0.00106 0.00795 -0.02050 0.01286 -0.02488 40 16 H 1S -0.00103 0.00794 0.02050 0.01285 0.02485 41 17 S 1S -0.00013 -0.10419 -0.00008 -0.11251 -0.00002 42 1PX -0.00004 0.10449 -0.00003 0.55357 -0.00004 43 1PY 0.66984 0.00014 0.40229 0.00038 0.09884 44 1PZ 0.00053 -0.12915 0.00029 -0.46809 0.00003 45 1D 0 -0.00006 0.04578 0.00001 0.08758 0.00004 46 1D+1 0.00010 0.02792 0.00004 0.06160 0.00000 47 1D-1 -0.05783 -0.00010 -0.01026 -0.00026 0.00809 48 1D+2 -0.00003 0.04057 -0.00001 0.15222 -0.00001 49 1D-2 0.05855 0.00000 0.01471 0.00001 -0.00333 50 18 O 1S 0.00003 0.04128 0.00003 0.09874 0.00002 51 1PX -0.00003 -0.09641 -0.00002 -0.34141 0.00000 52 1PY -0.34600 0.00007 -0.18338 0.00012 -0.03900 53 1PZ -0.00040 -0.09844 -0.00024 -0.13589 -0.00008 54 19 O 1S 0.00003 0.02733 0.00002 0.10843 -0.00001 55 1PX 0.00014 0.05013 0.00007 0.11589 -0.00001 56 1PY -0.34265 -0.00009 -0.18032 -0.00023 -0.03692 57 1PZ -0.00020 0.11559 -0.00009 0.34713 -0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10205 0.13077 0.13407 0.14856 0.15966 1 1 C 1S 0.01177 -0.08337 -0.15390 0.12643 0.13912 2 1PX -0.02289 0.08258 0.34111 -0.16260 -0.31653 3 1PY -0.00962 0.18508 0.13194 -0.12815 -0.00476 4 1PZ 0.00392 0.05085 0.18534 -0.07703 -0.15715 5 2 C 1S -0.01912 -0.08182 0.11462 -0.39543 -0.19894 6 1PX 0.00500 0.07332 0.38785 -0.14481 -0.19354 7 1PY -0.00448 0.52272 0.09081 0.25577 -0.12888 8 1PZ -0.02933 0.03307 0.15495 -0.09879 -0.09967 9 3 C 1S -0.01911 0.08198 0.11443 0.39544 0.19890 10 1PX 0.00506 -0.07260 0.38783 0.14489 0.19353 11 1PY 0.00452 0.52265 -0.09182 0.25563 -0.12901 12 1PZ -0.02940 -0.03237 0.15511 0.09908 0.09962 13 4 C 1S 0.01176 0.08314 -0.15399 -0.12644 -0.13909 14 1PX -0.02289 -0.08198 0.34112 0.16257 0.31655 15 1PY 0.00963 0.18495 -0.13247 -0.12828 -0.00499 16 1PZ 0.00398 -0.05054 0.18530 0.07697 0.15720 17 5 C 1S -0.00198 0.05726 -0.01034 -0.17810 0.15406 18 1PX 0.00162 0.02063 0.12739 0.03413 0.11144 19 1PY -0.00008 0.25589 0.02762 -0.35112 0.41068 20 1PZ -0.00726 0.01757 0.05444 0.01782 0.05257 21 6 C 1S -0.00198 -0.05727 -0.01024 0.17810 -0.15408 22 1PX 0.00160 -0.02035 0.12743 -0.03429 -0.11119 23 1PY 0.00008 0.25587 -0.02809 -0.35109 0.41074 24 1PZ -0.00722 -0.01732 0.05439 -0.01802 -0.05229 25 7 H 1S 0.00008 -0.18489 0.00222 0.03180 -0.14754 26 8 H 1S 0.00009 0.18489 0.00194 -0.03179 0.14755 27 9 H 1S 0.00613 0.07815 -0.15398 -0.07876 -0.05767 28 10 H 1S 0.00613 -0.07836 -0.15389 0.07875 0.05765 29 11 C 1S 0.01705 0.03404 0.08900 -0.07887 -0.04556 30 1PX -0.03081 0.09051 0.15591 -0.01995 -0.00836 31 1PY 0.01361 0.10456 0.05612 0.00237 -0.05250 32 1PZ -0.00661 -0.05407 0.11314 -0.03090 0.04318 33 12 H 1S -0.00241 -0.07989 0.13075 0.03385 0.10495 34 13 C 1S 0.01706 -0.03392 0.08903 0.07888 0.04561 35 1PX -0.03080 -0.09022 0.15598 0.01996 0.00837 36 1PY -0.01359 0.10448 -0.05645 0.00233 -0.05252 37 1PZ -0.00666 0.05437 0.11299 0.03091 -0.04324 38 14 H 1S -0.00244 0.08009 0.13062 -0.03386 -0.10498 39 15 H 1S -0.00491 -0.15419 -0.04786 -0.10116 0.04124 40 16 H 1S -0.00491 0.15410 -0.04809 0.10115 -0.04120 41 17 S 1S -0.00215 0.00000 -0.00288 0.00000 0.00000 42 1PX 0.49671 0.00001 0.01441 -0.00001 -0.00001 43 1PY -0.00040 -0.01027 -0.00001 -0.00649 0.00182 44 1PZ 0.57188 0.00001 0.03019 -0.00001 0.00000 45 1D 0 -0.29058 -0.00001 -0.01227 0.00000 0.00000 46 1D+1 0.03659 0.00000 0.00267 0.00000 0.00000 47 1D-1 0.00032 -0.00269 0.00002 -0.00308 -0.00046 48 1D+2 0.16403 0.00000 0.00192 0.00000 0.00000 49 1D-2 0.00004 -0.00136 0.00000 0.00239 0.00191 50 18 O 1S -0.18065 -0.00001 -0.00799 0.00000 0.00000 51 1PX -0.07620 0.00000 0.00047 0.00000 0.00000 52 1PY -0.00033 0.00356 -0.00001 0.00154 -0.00078 53 1PZ 0.33923 0.00001 0.01154 0.00000 -0.00001 54 19 O 1S 0.17991 0.00000 0.00640 0.00000 0.00000 55 1PX 0.34481 0.00001 0.01374 -0.00001 0.00000 56 1PY 0.00010 0.00150 0.00000 0.00288 0.00097 57 1PZ -0.03858 0.00000 -0.00096 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.16994 0.17580 0.18357 0.19662 0.19752 1 1 C 1S -0.17025 0.11272 0.26926 0.11849 0.24103 2 1PX -0.00620 0.12153 0.17252 0.02283 0.22641 3 1PY 0.22448 -0.02990 -0.12063 -0.19773 -0.13343 4 1PZ -0.00429 0.07736 0.07867 0.01267 0.10427 5 2 C 1S 0.31546 -0.27506 0.10423 -0.07051 0.08020 6 1PX -0.11636 0.34568 -0.15943 -0.10612 -0.15522 7 1PY 0.21897 -0.05422 0.08102 -0.06836 0.08410 8 1PZ -0.02553 0.09474 -0.05136 -0.07897 -0.04212 9 3 C 1S 0.31577 0.27482 0.10409 -0.07058 -0.08009 10 1PX -0.11672 -0.34561 -0.15931 -0.10590 0.15534 11 1PY -0.21903 -0.05387 -0.08089 0.06841 0.08392 12 1PZ -0.02584 -0.09482 -0.05144 -0.07882 0.04229 13 4 C 1S -0.17036 -0.11246 0.26934 0.11817 -0.24111 14 1PX -0.00634 -0.12141 0.17264 0.02268 -0.22651 15 1PY -0.22450 -0.02955 0.12054 0.19748 -0.13356 16 1PZ -0.00442 -0.07734 0.07881 0.01266 -0.10441 17 5 C 1S 0.15749 0.20289 -0.04225 -0.11949 0.39781 18 1PX -0.12784 -0.11904 0.35366 0.08599 -0.09502 19 1PY -0.09334 0.02644 0.03820 0.07283 -0.09685 20 1PZ -0.06107 -0.04750 0.17206 0.04033 -0.04427 21 6 C 1S 0.15730 -0.20306 -0.04211 -0.12007 -0.39761 22 1PX -0.12774 0.11933 0.35360 0.08605 0.09491 23 1PY 0.09355 0.02625 -0.03849 -0.07298 -0.09681 24 1PZ -0.06096 0.04764 0.17197 0.04031 0.04418 25 7 H 1S -0.09705 -0.06952 -0.09158 0.09926 -0.05858 26 8 H 1S -0.09697 0.06957 -0.09161 0.09928 0.05835 27 9 H 1S -0.04700 -0.04621 -0.30180 0.04173 -0.26647 28 10 H 1S -0.04695 0.04613 -0.30185 0.04214 0.26633 29 11 C 1S -0.20018 -0.20477 -0.04014 -0.06923 0.00443 30 1PX -0.22170 -0.31282 -0.19125 0.15851 0.17213 31 1PY -0.26123 -0.18506 -0.05478 -0.28347 0.06646 32 1PZ 0.00709 -0.11740 -0.11063 0.24022 0.09927 33 12 H 1S 0.12312 -0.06961 -0.14355 0.37746 0.15495 34 13 C 1S -0.20000 0.20499 -0.04026 -0.06919 -0.00442 35 1PX -0.22122 0.31288 -0.19138 0.15864 -0.17233 36 1PY 0.26116 -0.18557 0.05507 0.28347 0.06631 37 1PZ 0.00756 0.11704 -0.11055 0.24053 -0.09942 38 14 H 1S 0.12326 0.06935 -0.14351 0.37753 -0.15533 39 15 H 1S -0.14050 0.02189 -0.00208 -0.26076 -0.03951 40 16 H 1S -0.14049 -0.02173 -0.00205 -0.26045 0.03985 41 17 S 1S 0.00784 0.00000 0.00387 0.00289 0.00000 42 1PX 0.04014 -0.00001 0.00359 0.01737 -0.00001 43 1PY 0.00000 -0.01345 0.00001 0.00000 0.00172 44 1PZ -0.01009 0.00000 -0.00862 -0.00377 -0.00001 45 1D 0 -0.00642 0.00000 0.00068 -0.00455 0.00001 46 1D+1 0.01542 0.00000 0.00240 0.01281 -0.00001 47 1D-1 0.00001 -0.00385 0.00000 0.00000 0.00022 48 1D+2 0.00087 0.00000 -0.00185 0.00238 0.00000 49 1D-2 0.00000 0.00898 0.00000 -0.00001 -0.00265 50 18 O 1S -0.00148 0.00000 0.00145 -0.00100 0.00000 51 1PX -0.01284 0.00001 -0.00125 -0.00737 0.00000 52 1PY -0.00001 0.00443 0.00000 0.00000 0.00034 53 1PZ 0.00986 0.00000 -0.00032 0.00511 -0.00001 54 19 O 1S 0.00597 0.00000 0.00008 0.00072 0.00000 55 1PX 0.00075 0.00000 -0.00132 -0.00509 0.00000 56 1PY 0.00000 0.00694 0.00000 -0.00001 0.00007 57 1PZ 0.01418 0.00000 -0.00003 0.01051 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S 0.01544 -0.21954 -0.09687 -0.10844 0.17446 2 1PX 0.03865 0.13501 0.00458 -0.01374 0.20312 3 1PY 0.09053 -0.28303 -0.14859 0.11813 0.10089 4 1PZ 0.01049 0.06276 -0.00166 -0.00682 0.09850 5 2 C 1S -0.03503 0.12520 0.04653 0.01199 0.10098 6 1PX 0.05235 -0.00718 -0.06680 0.03419 -0.02904 7 1PY 0.14204 0.12588 0.08065 0.08560 0.08302 8 1PZ 0.07374 0.01480 -0.02613 0.02001 -0.00274 9 3 C 1S 0.03500 0.12519 0.04655 -0.01194 0.10057 10 1PX -0.05243 -0.00722 -0.06682 -0.03418 -0.02866 11 1PY 0.14216 -0.12578 -0.08061 0.08560 -0.08391 12 1PZ -0.07370 0.01470 -0.02621 -0.01994 -0.00257 13 4 C 1S -0.01529 -0.21954 -0.09683 0.10859 0.17272 14 1PX -0.03863 0.13509 0.00467 0.01393 0.20305 15 1PY 0.09059 0.28287 0.14855 0.11803 -0.09928 16 1PZ -0.01046 0.06291 -0.00156 0.00695 0.09845 17 5 C 1S -0.10937 -0.13537 0.04497 0.07827 -0.30802 18 1PX -0.08386 -0.04257 0.04697 0.32609 -0.08488 19 1PY -0.03301 0.06838 -0.04907 -0.10398 0.24690 20 1PZ -0.04403 -0.02113 0.02393 0.15797 -0.04261 21 6 C 1S 0.10936 -0.13544 0.04494 -0.07850 -0.30734 22 1PX 0.08394 -0.04258 0.04694 -0.32621 -0.08437 23 1PY -0.03308 -0.06833 0.04905 -0.10391 -0.24785 24 1PZ 0.04406 -0.02115 0.02393 -0.15804 -0.04244 25 7 H 1S -0.09851 0.42363 0.18730 -0.03864 -0.21062 26 8 H 1S 0.09844 0.42359 0.18723 0.03846 -0.20795 27 9 H 1S 0.14489 0.15610 -0.09310 -0.36932 0.37240 28 10 H 1S -0.14496 0.15613 -0.09304 0.36959 0.37182 29 11 C 1S -0.01104 0.07104 -0.37418 0.21589 -0.13643 30 1PX 0.12411 -0.16910 0.05376 -0.06352 -0.04490 31 1PY -0.32377 -0.05430 0.18504 -0.15568 0.04494 32 1PZ 0.23203 -0.10049 0.03632 -0.03114 -0.02202 33 12 H 1S 0.34980 -0.17783 0.23267 -0.16709 0.03654 34 13 C 1S 0.01080 0.07102 -0.37421 -0.21596 -0.13668 35 1PX -0.12414 -0.16924 0.05379 0.06348 -0.04475 36 1PY -0.32330 0.05433 -0.18503 -0.15574 -0.04441 37 1PZ -0.23208 -0.10052 0.03620 0.03097 -0.02175 38 14 H 1S -0.34936 -0.17804 0.23281 0.16713 0.03715 39 15 H 1S 0.33357 -0.10112 0.41322 0.27370 0.13886 40 16 H 1S -0.33362 -0.10128 0.41328 -0.27366 0.13908 41 17 S 1S 0.00000 0.00304 -0.00415 0.00000 0.00091 42 1PX 0.00000 0.00197 0.00992 0.00000 0.00625 43 1PY -0.00315 0.00001 -0.00002 0.00606 0.00001 44 1PZ -0.00001 -0.00791 0.01472 0.00002 0.00280 45 1D 0 -0.00001 -0.00013 0.00086 0.00000 -0.00030 46 1D+1 0.00001 0.00437 -0.00581 0.00000 0.00056 47 1D-1 -0.00974 0.00001 -0.00002 -0.00027 0.00001 48 1D+2 -0.00001 -0.00746 0.01508 0.00000 0.00345 49 1D-2 0.00667 0.00000 0.00001 -0.00181 -0.00001 50 18 O 1S 0.00000 0.00161 -0.00451 0.00000 -0.00142 51 1PX 0.00000 -0.00106 -0.00113 0.00000 -0.00074 52 1PY 0.00247 0.00000 0.00000 -0.00335 -0.00001 53 1PZ 0.00000 -0.00204 0.00944 0.00000 0.00413 54 19 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 55 1PX -0.00001 0.00111 -0.00051 0.00000 -0.00059 56 1PY 0.00392 0.00000 0.00000 -0.00520 -0.00001 57 1PZ 0.00001 -0.00054 0.00395 0.00000 0.00161 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22060 0.28955 0.29295 0.30124 1 1 C 1S 0.27924 0.11718 0.00123 0.00084 -0.00123 2 1PX -0.00222 0.02585 -0.00206 0.00037 0.00068 3 1PY 0.31586 -0.19620 -0.00045 -0.00023 0.00060 4 1PZ 0.00201 0.00941 -0.00120 0.00020 0.00130 5 2 C 1S 0.06915 -0.05591 -0.00445 0.00258 0.00107 6 1PX -0.06077 -0.17478 0.00184 -0.00492 0.00484 7 1PY -0.14510 0.09912 -0.00303 -0.00071 0.00201 8 1PZ -0.03934 -0.08888 -0.00173 0.00151 -0.00397 9 3 C 1S -0.06972 0.05589 -0.00444 -0.00259 0.00107 10 1PX 0.06089 0.17481 0.00184 0.00492 0.00485 11 1PY -0.14470 0.09900 0.00303 -0.00070 -0.00201 12 1PZ 0.03925 0.08900 -0.00172 -0.00151 -0.00398 13 4 C 1S -0.28033 -0.11719 0.00123 -0.00084 -0.00123 14 1PX 0.00121 -0.02596 -0.00206 -0.00037 0.00068 15 1PY 0.31652 -0.19619 0.00046 -0.00023 -0.00060 16 1PZ -0.00240 -0.00955 -0.00120 -0.00021 0.00130 17 5 C 1S -0.10684 0.04535 0.00048 0.00030 -0.00005 18 1PX -0.06764 -0.23718 -0.00003 -0.00046 -0.00021 19 1PY -0.18592 0.07890 -0.00046 -0.00025 0.00007 20 1PZ -0.03287 -0.11559 0.00047 -0.00012 -0.00015 21 6 C 1S 0.10863 -0.04533 0.00048 -0.00030 -0.00005 22 1PX 0.06803 0.23722 -0.00003 0.00046 -0.00021 23 1PY -0.18452 0.07873 0.00046 -0.00025 -0.00007 24 1PZ 0.03300 0.11562 0.00047 0.00012 -0.00015 25 7 H 1S -0.45777 0.07104 -0.00022 -0.00060 0.00030 26 8 H 1S 0.45911 -0.07104 -0.00022 0.00060 0.00030 27 9 H 1S 0.05144 0.18908 -0.00038 0.00002 0.00013 28 10 H 1S -0.05360 -0.18910 -0.00038 -0.00002 0.00013 29 11 C 1S 0.06221 0.32439 0.00652 0.01680 0.00767 30 1PX -0.03658 -0.06570 -0.00591 -0.02064 -0.00855 31 1PY 0.06327 -0.07710 0.01964 0.02106 -0.00396 32 1PZ -0.05561 -0.08740 0.00882 0.02270 0.00774 33 12 H 1S -0.11757 -0.29386 -0.00332 -0.00365 -0.00461 34 13 C 1S -0.06141 -0.32435 0.00653 -0.01677 0.00765 35 1PX 0.03687 0.06572 -0.00594 0.02063 -0.00852 36 1PY 0.06344 -0.07721 -0.01967 0.02104 0.00397 37 1PZ 0.05576 0.08730 0.00883 -0.02266 0.00771 38 14 H 1S 0.11733 0.29386 -0.00332 0.00364 -0.00461 39 15 H 1S -0.00586 0.25937 0.00702 -0.00065 -0.00535 40 16 H 1S 0.00506 -0.25941 0.00702 0.00065 -0.00536 41 17 S 1S 0.00000 0.00000 0.09610 0.00002 0.10052 42 1PX -0.00002 0.00000 -0.00785 0.00000 -0.06091 43 1PY 0.00441 0.01174 0.00001 -0.03911 -0.00005 44 1PZ 0.00000 0.00003 0.00186 -0.00003 0.05301 45 1D 0 0.00001 0.00000 0.02887 -0.00106 0.47304 46 1D+1 -0.00001 -0.00001 0.93844 0.00097 0.02376 47 1D-1 0.00487 0.00437 0.00039 -0.68781 -0.00158 48 1D+2 -0.00001 0.00000 -0.13082 -0.00092 0.83172 49 1D-2 -0.00383 -0.00709 -0.00105 0.71454 0.00020 50 18 O 1S 0.00000 0.00000 -0.05376 -0.00001 -0.06400 51 1PX 0.00000 0.00000 -0.07963 -0.00003 0.04723 52 1PY -0.00206 -0.00641 -0.00020 0.08158 -0.00012 53 1PZ -0.00001 0.00000 0.18701 0.00011 0.16235 54 19 O 1S 0.00000 0.00000 -0.05797 -0.00001 -0.06533 55 1PX 0.00000 0.00001 -0.20236 -0.00006 -0.15793 56 1PY -0.00286 -0.00922 -0.00010 0.06881 0.00001 57 1PZ -0.00001 -0.00001 0.04778 0.00007 -0.06916 56 57 V V Eigenvalues -- 0.30213 0.33743 1 1 C 1S -0.00024 0.00073 2 1PX -0.00003 -0.00015 3 1PY 0.00005 -0.00024 4 1PZ 0.00088 -0.00069 5 2 C 1S 0.00028 -0.00060 6 1PX 0.00108 -0.00254 7 1PY 0.00240 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00028 -0.00060 10 1PX -0.00109 -0.00254 11 1PY 0.00240 0.00130 12 1PZ 0.00321 0.00101 13 4 C 1S 0.00024 0.00073 14 1PX 0.00003 -0.00015 15 1PY 0.00005 0.00025 16 1PZ -0.00088 -0.00069 17 5 C 1S -0.00006 -0.00009 18 1PX 0.00013 0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00006 -0.00009 22 1PX -0.00013 0.00027 23 1PY -0.00009 -0.00003 24 1PZ 0.00011 -0.00007 25 7 H 1S 0.00006 -0.00026 26 8 H 1S -0.00006 -0.00026 27 9 H 1S 0.00000 -0.00005 28 10 H 1S 0.00000 -0.00005 29 11 C 1S 0.00145 0.00004 30 1PX 0.00466 0.00153 31 1PY -0.00064 -0.00145 32 1PZ 0.00250 0.00087 33 12 H 1S -0.00210 -0.00007 34 13 C 1S -0.00145 0.00004 35 1PX -0.00465 0.00153 36 1PY -0.00063 0.00145 37 1PZ -0.00249 0.00087 38 14 H 1S 0.00210 -0.00008 39 15 H 1S 0.00083 -0.00068 40 16 H 1S -0.00083 -0.00068 41 17 S 1S 0.00002 0.00307 42 1PX -0.00002 0.14528 43 1PY -0.00017 -0.00012 44 1PZ 0.00000 0.16711 45 1D 0 0.00117 0.79017 46 1D+1 0.00049 -0.08569 47 1D-1 0.70406 -0.00084 48 1D+2 0.00048 -0.44856 49 1D-2 0.67993 -0.00010 50 18 O 1S -0.00001 -0.10003 51 1PX 0.00003 0.12665 52 1PY -0.14246 -0.00015 53 1PZ -0.00011 0.18757 54 19 O 1S -0.00001 0.09604 55 1PX -0.00006 0.15994 56 1PY 0.14691 -0.00010 57 1PZ 0.00012 0.14823 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11069 2 1PX -0.00595 0.98470 3 1PY 0.06963 -0.00551 1.07192 4 1PZ 0.00071 -0.01958 -0.00461 1.00485 5 2 C 1S 0.27606 -0.37507 -0.24080 -0.20266 1.08973 6 1PX 0.36092 -0.32160 -0.27860 -0.32413 0.01975 7 1PY 0.21701 -0.27340 -0.07513 -0.14074 -0.00769 8 1PZ 0.20111 -0.35503 -0.15610 0.17904 -0.01252 9 3 C 1S -0.01023 0.01529 0.01950 0.01030 0.28035 10 1PX -0.00392 0.00687 -0.00840 0.00368 0.01800 11 1PY -0.01297 0.02296 0.02446 0.01376 0.47537 12 1PZ 0.00529 -0.00860 -0.01351 -0.00096 -0.03258 13 4 C 1S -0.02083 0.00141 0.01449 0.00004 -0.01022 14 1PX 0.00141 -0.07161 -0.00296 0.10612 0.01528 15 1PY -0.01449 0.00293 0.00792 -0.00150 -0.01952 16 1PZ 0.00002 0.10606 0.00159 -0.23768 0.01030 17 5 C 1S 0.00185 -0.00235 0.01294 -0.00130 -0.02514 18 1PX 0.00824 0.00697 0.00656 0.00219 0.00453 19 1PY -0.00488 -0.02141 0.02069 -0.00846 -0.01515 20 1PZ 0.00070 0.00657 0.00616 0.00741 0.01566 21 6 C 1S 0.31333 0.38421 -0.26737 0.18307 -0.00201 22 1PX -0.39817 -0.17871 0.29527 -0.51092 0.01730 23 1PY 0.24808 0.29301 -0.07378 0.13760 -0.00029 24 1PZ -0.19372 -0.51133 0.13709 0.63706 0.00981 25 7 H 1S 0.56942 -0.01380 0.79723 -0.00118 -0.01544 26 8 H 1S 0.00815 -0.00129 -0.00306 0.00018 0.04039 27 9 H 1S 0.03965 0.04222 -0.02950 0.01964 0.00624 28 10 H 1S -0.01937 -0.01059 0.01372 -0.00317 0.05083 29 11 C 1S 0.01940 -0.02805 -0.01742 -0.00334 -0.01354 30 1PX 0.03148 -0.02323 -0.02678 -0.05383 -0.00956 31 1PY 0.01341 -0.02640 -0.00882 0.01536 -0.02612 32 1PZ -0.00474 -0.01731 0.00469 0.05289 0.00332 33 12 H 1S 0.00395 -0.00382 -0.00412 -0.00421 -0.01353 34 13 C 1S -0.01885 0.01372 -0.00698 0.00859 0.31228 35 1PX -0.02539 0.01823 0.01515 0.01723 0.43246 36 1PY -0.01368 -0.00583 -0.00521 -0.00403 -0.24965 37 1PZ -0.01009 0.01439 0.00827 -0.00629 0.10413 38 14 H 1S 0.04778 -0.06166 -0.02702 -0.00879 -0.00779 39 15 H 1S -0.01807 0.01894 0.01236 0.00137 -0.00524 40 16 H 1S -0.00635 0.00952 0.00739 0.00217 0.05028 41 17 S 1S 0.00804 0.00825 -0.00737 -0.04699 -0.01456 42 1PX 0.00448 0.00373 -0.00233 -0.01879 0.01360 43 1PY 0.00626 0.00791 -0.00272 -0.03579 0.00699 44 1PZ -0.00560 -0.00300 0.00263 0.02125 0.00207 45 1D 0 -0.00001 -0.00237 0.00069 0.00643 0.00010 46 1D+1 -0.00253 -0.00371 0.00174 0.01540 0.00383 47 1D-1 -0.00152 -0.00115 0.00053 0.00603 -0.00133 48 1D+2 -0.00213 -0.00150 0.00227 0.01204 0.01007 49 1D-2 0.00095 0.00183 -0.00037 -0.00614 0.00312 50 18 O 1S 0.00025 -0.00017 0.00025 0.00034 0.00028 51 1PX 0.00072 0.00115 -0.00198 -0.00867 -0.01238 52 1PY -0.00341 -0.00463 0.00142 0.01916 -0.00417 53 1PZ 0.00305 0.00619 -0.00320 -0.02504 -0.00415 54 19 O 1S -0.00065 -0.00002 0.00074 0.00313 0.00628 55 1PX -0.00504 -0.00538 0.00415 0.02902 0.01531 56 1PY -0.00415 -0.00357 0.00211 0.01981 -0.00117 57 1PZ 0.00009 -0.00292 0.00118 0.00900 0.00890 6 7 8 9 10 6 1PX 0.94269 7 1PY 0.00490 0.95305 8 1PZ 0.00566 -0.00076 0.96334 9 3 C 1S 0.01785 -0.47535 -0.03302 1.08973 10 1PX 0.14524 -0.01552 -0.12171 0.01976 0.94267 11 1PY 0.01538 -0.64836 -0.03456 0.00769 -0.00490 12 1PZ -0.12162 0.03366 0.37729 -0.01252 0.00567 13 4 C 1S -0.00392 0.01297 0.00530 0.27606 0.36080 14 1PX 0.00686 -0.02294 -0.00862 -0.37493 -0.32123 15 1PY 0.00839 0.02447 0.01355 0.24112 0.27891 16 1PZ 0.00368 -0.01375 -0.00096 -0.20258 -0.32399 17 5 C 1S -0.01556 0.00496 -0.00908 -0.00201 -0.00047 18 1PX -0.02546 -0.00580 0.05900 0.01730 0.01559 19 1PY -0.01942 -0.01571 -0.01170 0.00027 0.00730 20 1PZ 0.05265 -0.01246 -0.11653 0.00982 -0.00241 21 6 C 1S -0.00047 -0.00201 -0.00401 -0.02514 -0.01555 22 1PX 0.01560 0.01982 0.00600 0.00452 -0.02546 23 1PY -0.00730 0.00565 -0.00396 0.01514 0.01939 24 1PZ -0.00240 0.00878 0.01456 0.01569 0.05270 25 7 H 1S -0.02231 -0.00119 -0.01323 0.04038 0.00110 26 8 H 1S 0.00108 -0.05943 -0.00656 -0.01544 -0.02231 27 9 H 1S 0.00530 -0.00060 0.00452 0.05083 0.05559 28 10 H 1S 0.05561 0.03308 0.03255 0.00624 0.00530 29 11 C 1S -0.00170 0.01525 0.01058 0.31225 -0.42881 30 1PX 0.00645 0.02866 -0.00536 0.43254 -0.24987 31 1PY -0.01952 0.02544 0.01094 0.24937 -0.38258 32 1PZ -0.00392 -0.00787 -0.00249 0.10445 -0.35254 33 12 H 1S -0.01203 0.01501 0.03083 -0.00778 0.02189 34 13 C 1S -0.42875 0.23852 -0.07954 -0.01354 -0.00171 35 1PX -0.24976 0.35939 -0.47722 -0.00955 0.00645 36 1PY 0.38299 -0.03798 -0.08159 0.02612 0.01954 37 1PZ -0.35200 0.01664 0.54631 0.00335 -0.00391 38 14 H 1S 0.02189 -0.01198 -0.02797 -0.01353 -0.01204 39 15 H 1S 0.01564 0.00999 -0.00209 0.05028 0.00451 40 16 H 1S 0.00448 -0.06752 -0.01676 -0.00524 0.01564 41 17 S 1S 0.07025 0.01808 -0.13246 -0.01456 0.07030 42 1PX -0.01578 -0.00384 -0.00978 0.01361 -0.01579 43 1PY -0.04478 -0.01231 0.08880 -0.00700 0.04486 44 1PZ -0.00686 -0.00326 0.02897 0.00206 -0.00680 45 1D 0 -0.00918 -0.00176 0.01906 0.00010 -0.00922 46 1D+1 -0.01701 -0.00490 0.03723 0.00382 -0.01700 47 1D-1 0.01282 0.00405 -0.02439 0.00131 -0.01277 48 1D+2 -0.02867 -0.00693 0.03665 0.01007 -0.02871 49 1D-2 -0.01696 -0.00287 0.02681 -0.00313 0.01700 50 18 O 1S -0.00681 -0.00135 0.01031 0.00028 -0.00681 51 1PX 0.02866 0.00494 -0.03414 -0.01239 0.02868 52 1PY 0.03517 0.00862 -0.06985 0.00418 -0.03531 53 1PZ 0.04190 0.01076 -0.07779 -0.00414 0.04186 54 19 O 1S -0.01371 -0.00273 0.01601 0.00628 -0.01371 55 1PX -0.04522 -0.00951 0.07094 0.01532 -0.04523 56 1PY 0.03333 0.00951 -0.06986 0.00117 -0.03336 57 1PZ -0.03392 -0.00856 0.04850 0.00890 -0.03399 11 12 13 14 15 11 1PY 0.95305 12 1PZ 0.00075 0.96330 13 4 C 1S -0.21731 0.20099 1.11069 14 1PX 0.27376 -0.35483 -0.00598 0.98471 15 1PY -0.07558 0.15613 -0.06963 0.00556 1.07192 16 1PZ 0.14071 0.17917 0.00066 -0.01958 0.00467 17 5 C 1S 0.00201 -0.00401 0.31333 0.38432 0.26707 18 1PX -0.01983 0.00598 -0.39827 -0.17889 -0.29490 19 1PY 0.00566 0.00396 -0.24777 -0.29264 -0.07333 20 1PZ -0.00880 0.01458 -0.19391 -0.51166 -0.13727 21 6 C 1S -0.00495 -0.00909 0.00185 -0.00236 -0.01294 22 1PX 0.00573 0.05900 0.00824 0.00698 -0.00655 23 1PY -0.01574 0.01173 0.00487 0.02141 0.02068 24 1PZ 0.01256 -0.11651 0.00070 0.00657 -0.00616 25 7 H 1S 0.05943 -0.00649 0.00815 -0.00129 0.00306 26 8 H 1S 0.00120 -0.01322 0.56942 -0.01420 -0.79722 27 9 H 1S -0.03313 0.03253 -0.01937 -0.01060 -0.01372 28 10 H 1S 0.00059 0.00452 0.03965 0.04222 0.02947 29 11 C 1S -0.23829 -0.07983 -0.01885 0.01372 0.00698 30 1PX -0.35889 -0.47767 -0.02538 0.01823 -0.01518 31 1PY -0.03778 0.08113 0.01369 0.00581 -0.00519 32 1PZ -0.01714 0.54611 -0.01008 0.01440 -0.00827 33 12 H 1S 0.01199 -0.02798 0.04777 -0.06164 0.02705 34 13 C 1S -0.01526 0.01057 0.01940 -0.02803 0.01744 35 1PX -0.02865 -0.00540 0.03149 -0.02321 0.02683 36 1PY 0.02544 -0.01094 -0.01341 0.02641 -0.00883 37 1PZ 0.00791 -0.00248 -0.00478 -0.01726 -0.00474 38 14 H 1S -0.01503 0.03082 0.00395 -0.00382 0.00413 39 15 H 1S 0.06754 -0.01671 -0.00635 0.00951 -0.00740 40 16 H 1S -0.00999 -0.00211 -0.01806 0.01892 -0.01236 41 17 S 1S -0.01799 -0.13249 0.00805 0.00826 0.00739 42 1PX 0.00385 -0.00976 0.00448 0.00374 0.00234 43 1PY -0.01226 -0.08895 -0.00625 -0.00790 -0.00274 44 1PZ 0.00322 0.02884 -0.00561 -0.00302 -0.00265 45 1D 0 0.00176 0.01913 -0.00001 -0.00236 -0.00070 46 1D+1 0.00487 0.03720 -0.00254 -0.00371 -0.00174 47 1D-1 0.00402 0.02431 0.00152 0.00116 0.00053 48 1D+2 0.00691 0.03669 -0.00213 -0.00150 -0.00228 49 1D-2 -0.00286 -0.02688 -0.00095 -0.00182 -0.00037 50 18 O 1S 0.00134 0.01031 0.00025 -0.00017 -0.00025 51 1PX -0.00491 -0.03414 0.00072 0.00115 0.00199 52 1PY 0.00860 0.07008 0.00341 0.00461 0.00142 53 1PZ -0.01069 -0.07768 0.00307 0.00620 0.00321 54 19 O 1S 0.00271 0.01601 -0.00065 -0.00002 -0.00074 55 1PX 0.00945 0.07092 -0.00505 -0.00539 -0.00417 56 1PY 0.00946 0.06991 0.00415 0.00357 0.00213 57 1PZ 0.00854 0.04861 0.00010 -0.00291 -0.00118 16 17 18 19 20 16 1PZ 1.00486 17 5 C 1S 0.18327 1.10810 18 1PX -0.51125 0.05934 1.03475 19 1PY -0.13781 -0.02676 -0.03378 0.99100 20 1PZ 0.63677 0.02843 0.02423 -0.01698 0.99165 21 6 C 1S -0.00130 0.26772 -0.00937 0.47847 -0.00508 22 1PX 0.00220 -0.00960 0.14207 -0.00112 -0.11340 23 1PY 0.00847 -0.47846 0.00080 -0.67067 0.00145 24 1PZ 0.00741 -0.00538 -0.11342 -0.00199 0.31946 25 7 H 1S 0.00018 0.04777 -0.00335 0.07319 0.00017 26 8 H 1S -0.00165 -0.01629 0.01335 0.00331 0.00676 27 9 H 1S -0.00318 0.57105 0.63443 -0.37268 0.30807 28 10 H 1S 0.01968 -0.01936 0.00214 -0.02298 0.00105 29 11 C 1S 0.00860 0.02301 -0.01512 -0.01547 -0.03754 30 1PX 0.01723 0.02772 -0.07460 -0.02151 0.07731 31 1PY 0.00402 0.00828 0.01709 -0.00611 -0.06644 32 1PZ -0.00630 0.00536 0.06734 -0.00291 -0.15306 33 12 H 1S -0.00878 -0.00635 0.00436 0.00362 0.01405 34 13 C 1S -0.00333 0.00420 0.00092 0.00004 -0.00617 35 1PX -0.05380 0.00627 -0.00357 0.00247 0.00633 36 1PY -0.01539 -0.00514 -0.00217 -0.00208 0.01044 37 1PZ 0.05287 0.00195 0.00009 0.00038 -0.00554 38 14 H 1S -0.00420 -0.00222 0.00726 -0.00271 -0.01306 39 15 H 1S 0.00217 -0.00125 -0.00192 0.00139 0.00724 40 16 H 1S 0.00136 0.00447 -0.00692 -0.00098 0.00053 41 17 S 1S -0.04698 -0.00060 -0.02922 -0.00068 0.06318 42 1PX -0.01879 0.00044 -0.00750 -0.00014 0.01380 43 1PY 0.03574 0.00094 -0.01981 -0.00105 0.03589 44 1PZ 0.02130 0.00040 0.00668 0.00000 -0.01487 45 1D 0 0.00641 -0.00010 0.00505 0.00018 -0.01028 46 1D+1 0.01541 0.00013 0.00881 0.00006 -0.01870 47 1D-1 -0.00606 -0.00027 0.00452 0.00023 -0.00838 48 1D+2 0.01203 0.00054 0.00686 0.00011 -0.01615 49 1D-2 0.00611 0.00013 -0.00471 -0.00014 0.00928 50 18 O 1S 0.00034 -0.00003 0.00207 0.00006 -0.00436 51 1PX -0.00866 -0.00046 -0.00680 -0.00018 0.01557 52 1PY -0.01910 -0.00069 0.01467 0.00059 -0.02746 53 1PZ -0.02507 -0.00010 -0.01804 -0.00037 0.03844 54 19 O 1S 0.00313 0.00032 0.00221 0.00002 -0.00570 55 1PX 0.02902 0.00099 0.01577 0.00010 -0.03577 56 1PY -0.01979 -0.00061 0.01445 0.00085 -0.02675 57 1PZ 0.00897 0.00017 0.00912 0.00023 -0.02010 21 22 23 24 25 21 6 C 1S 1.10810 22 1PX 0.05935 1.03479 23 1PY 0.02672 0.03375 0.99095 24 1PZ 0.02844 0.02424 0.01697 0.99169 25 7 H 1S -0.01629 0.01335 -0.00332 0.00676 0.84452 26 8 H 1S 0.04777 -0.00339 -0.07319 0.00014 0.01121 27 9 H 1S -0.01936 0.00215 0.02298 0.00107 -0.01292 28 10 H 1S 0.57105 0.63464 0.37218 0.30824 -0.01430 29 11 C 1S 0.00420 0.00092 -0.00003 -0.00617 -0.00701 30 1PX 0.00628 -0.00356 -0.00248 0.00632 -0.01042 31 1PY 0.00513 0.00217 -0.00207 -0.01043 -0.00586 32 1PZ 0.00196 0.00008 -0.00038 -0.00554 0.00195 33 12 H 1S -0.00222 0.00726 0.00271 -0.01306 -0.00253 34 13 C 1S 0.02301 -0.01511 0.01550 -0.03753 -0.01043 35 1PX 0.02772 -0.07456 0.02150 0.07729 -0.01274 36 1PY -0.00829 -0.01712 -0.00615 0.06655 0.00553 37 1PZ 0.00533 0.06734 0.00295 -0.15301 0.00575 38 14 H 1S -0.00635 0.00436 -0.00364 0.01405 0.00342 39 15 H 1S 0.00447 -0.00692 0.00098 0.00052 0.01781 40 16 H 1S -0.00125 -0.00192 -0.00139 0.00724 0.00889 41 17 S 1S -0.00059 -0.02920 0.00066 0.06316 -0.00319 42 1PX 0.00044 -0.00750 0.00014 0.01380 0.00050 43 1PY -0.00094 0.01977 -0.00104 -0.03582 0.00169 44 1PZ 0.00040 0.00671 0.00000 -0.01492 0.00022 45 1D 0 -0.00010 0.00503 -0.00018 -0.01025 0.00051 46 1D+1 0.00013 0.00882 -0.00006 -0.01871 0.00086 47 1D-1 0.00027 -0.00454 0.00023 0.00843 -0.00043 48 1D+2 0.00054 0.00685 -0.00011 -0.01613 0.00119 49 1D-2 -0.00013 0.00470 -0.00014 -0.00925 0.00036 50 18 O 1S -0.00003 0.00207 -0.00006 -0.00436 0.00039 51 1PX -0.00046 -0.00679 0.00017 0.01557 -0.00081 52 1PY 0.00069 -0.01461 0.00058 0.02735 -0.00075 53 1PZ -0.00010 -0.01806 0.00036 0.03848 -0.00214 54 19 O 1S 0.00032 0.00221 -0.00002 -0.00570 0.00048 55 1PX 0.00099 0.01577 -0.00009 -0.03578 0.00175 56 1PY 0.00061 -0.01444 0.00084 0.02673 -0.00096 57 1PZ 0.00017 0.00909 -0.00022 -0.02005 0.00164 26 27 28 29 30 26 8 H 1S 0.84451 27 9 H 1S -0.01430 0.84977 28 10 H 1S -0.01292 -0.01116 0.84977 29 11 C 1S -0.01044 -0.00722 0.00506 1.13338 30 1PX -0.01273 -0.01058 0.00820 -0.05873 1.05872 31 1PY -0.00554 -0.00356 0.00177 -0.02237 -0.03755 32 1PZ 0.00571 -0.00330 -0.00153 -0.00432 0.01727 33 12 H 1S 0.00342 0.01016 0.00078 0.55582 -0.51494 34 13 C 1S -0.00701 0.00506 -0.00722 -0.02740 0.02955 35 1PX -0.01042 0.00820 -0.01058 0.02955 -0.10365 36 1PY 0.00586 -0.00177 0.00357 0.02999 -0.06581 37 1PZ 0.00197 -0.00153 -0.00329 -0.03007 0.12682 38 14 H 1S -0.00253 0.00078 0.01016 0.00247 -0.00427 39 15 H 1S 0.00889 -0.00033 -0.00398 0.01074 -0.01282 40 16 H 1S 0.01781 -0.00398 -0.00033 0.54794 -0.06052 41 17 S 1S -0.00318 0.00226 0.00226 0.01965 -0.10288 42 1PX 0.00050 0.00054 0.00054 0.04653 -0.06859 43 1PY -0.00169 -0.00166 0.00167 -0.07761 0.14758 44 1PZ 0.00022 -0.00089 -0.00089 -0.04717 0.09071 45 1D 0 0.00051 -0.00017 -0.00017 0.00120 0.00522 46 1D+1 0.00086 -0.00054 -0.00054 -0.01414 0.04038 47 1D-1 0.00043 0.00033 -0.00033 0.01850 -0.03411 48 1D+2 0.00119 -0.00076 -0.00076 0.00043 0.01966 49 1D-2 -0.00036 -0.00019 0.00019 -0.01904 0.03005 50 18 O 1S 0.00039 -0.00005 -0.00005 0.00692 -0.00653 51 1PX -0.00080 0.00069 0.00069 -0.01724 0.00911 52 1PY 0.00075 0.00094 -0.00095 0.03521 -0.06267 53 1PZ -0.00213 0.00098 0.00097 0.00571 -0.04635 54 19 O 1S 0.00048 -0.00029 -0.00029 0.00244 0.00396 55 1PX 0.00175 -0.00153 -0.00153 -0.01716 0.05710 56 1PY 0.00095 0.00112 -0.00112 0.03864 -0.06328 57 1PZ 0.00164 -0.00035 -0.00035 0.02214 -0.00257 31 32 33 34 35 31 1PY 1.13178 32 1PZ -0.03946 1.08879 33 12 H 1S 0.28500 -0.54317 0.82429 34 13 C 1S -0.02997 -0.03010 0.00247 1.13337 35 1PX 0.06571 0.12682 -0.00428 -0.05871 1.05873 36 1PY 0.04657 0.09643 -0.01405 0.02240 0.03756 37 1PZ -0.09622 -0.22582 0.00303 -0.00429 0.01733 38 14 H 1S 0.01404 0.00304 0.03622 0.55583 -0.51524 39 15 H 1S 0.00984 0.00982 0.00040 0.54793 -0.06018 40 16 H 1S -0.78903 0.18913 0.01029 0.01074 -0.01282 41 17 S 1S 0.07504 0.17054 -0.02238 0.01963 -0.10283 42 1PX 0.07575 0.12137 0.00138 0.04650 -0.06857 43 1PY -0.09148 -0.17912 -0.03517 0.07761 -0.14766 44 1PZ -0.07779 -0.08679 -0.04017 -0.04704 0.09046 45 1D 0 -0.00119 -0.03463 0.02076 0.00116 0.00529 46 1D+1 -0.03362 -0.05685 0.00510 -0.01410 0.04032 47 1D-1 0.02357 0.03152 0.01394 -0.01849 0.03406 48 1D+2 -0.00081 -0.02284 0.00666 0.00041 0.01969 49 1D-2 -0.02434 -0.04094 -0.00676 0.01905 -0.03010 50 18 O 1S 0.00615 -0.00633 0.01324 0.00692 -0.00654 51 1PX -0.01471 -0.00458 -0.01699 -0.01723 0.00910 52 1PY 0.03785 0.07391 0.01855 -0.03520 0.06275 53 1PZ 0.03105 0.10277 -0.03153 0.00563 -0.04620 54 19 O 1S 0.00213 0.00408 0.00335 0.00244 0.00395 55 1PX -0.03391 -0.06272 0.01414 -0.01714 0.05706 56 1PY 0.03952 0.07028 0.01578 -0.03866 0.06331 57 1PZ 0.01062 -0.02366 0.01427 0.02209 -0.00249 36 37 38 39 40 36 1PY 1.13166 37 1PZ 0.03950 1.08883 38 14 H 1S -0.28426 -0.54328 0.82431 39 15 H 1S 0.78887 0.18994 0.01030 0.83412 40 16 H 1S -0.00985 0.00981 0.00040 0.00325 0.83411 41 17 S 1S -0.07516 0.17048 -0.02238 0.00855 0.00854 42 1PX -0.07582 0.12125 0.00139 0.00118 0.00118 43 1PY -0.09172 0.17914 0.03522 0.00878 -0.00882 44 1PZ 0.07769 -0.08643 -0.04013 0.00355 0.00353 45 1D 0 0.00128 -0.03471 0.02073 -0.00542 -0.00542 46 1D+1 0.03362 -0.05675 0.00511 0.00288 0.00289 47 1D-1 0.02359 -0.03137 -0.01401 0.00126 -0.00123 48 1D+2 0.00087 -0.02290 0.00665 -0.00529 -0.00530 49 1D-2 -0.02442 0.04099 0.00676 -0.00041 0.00040 50 18 O 1S -0.00615 -0.00633 0.01324 -0.00181 -0.00181 51 1PX 0.01470 -0.00454 -0.01700 0.00366 0.00365 52 1PY 0.03798 -0.07409 -0.01848 -0.00359 0.00360 53 1PZ -0.03106 0.10261 -0.03156 0.00286 0.00286 54 19 O 1S -0.00214 0.00407 0.00335 0.00022 0.00022 55 1PX 0.03394 -0.06267 0.01416 0.00223 0.00223 56 1PY 0.03960 -0.07025 -0.01578 -0.00300 0.00303 57 1PZ -0.01054 -0.02379 0.01425 -0.00523 -0.00523 41 42 43 44 45 41 17 S 1S 1.80180 42 1PX 0.17357 0.81607 43 1PY 0.00021 0.00008 0.75529 44 1PZ -0.15804 -0.06320 -0.00007 0.80756 45 1D 0 -0.05165 0.00868 -0.00006 0.11624 0.10730 46 1D+1 -0.13561 -0.07293 -0.00010 0.05060 0.06027 47 1D-1 0.00011 0.00007 0.03016 -0.00017 -0.00006 48 1D+2 -0.06572 -0.11429 -0.00001 0.03139 -0.01233 49 1D-2 0.00010 0.00003 -0.03299 -0.00006 -0.00001 50 18 O 1S 0.07165 0.08038 -0.00031 0.35345 0.09135 51 1PX -0.13810 0.44813 0.00026 -0.31165 -0.20550 52 1PY 0.00015 0.00014 0.62555 0.00107 0.00057 53 1PZ -0.19788 -0.19031 0.00110 -0.63379 -0.21238 54 19 O 1S 0.07021 -0.34380 0.00004 -0.12012 -0.00693 55 1PX 0.16752 -0.55731 0.00003 -0.30078 0.07040 56 1PY -0.00011 0.00015 0.61743 0.00016 0.00002 57 1PZ 0.16497 -0.42926 0.00013 0.36576 -0.27879 46 47 48 49 50 46 1D+1 0.20231 47 1D-1 -0.00012 0.05504 48 1D+2 0.08836 0.00001 0.06775 49 1D-2 -0.00011 0.03294 -0.00004 0.04652 50 18 O 1S 0.08088 -0.00015 0.02394 -0.00006 1.87481 51 1PX 0.23468 0.00016 0.16339 -0.00017 0.07796 52 1PY 0.00038 0.26985 0.00030 0.12258 -0.00021 53 1PZ -0.30885 0.00060 -0.09423 0.00035 0.24876 54 19 O 1S 0.09595 -0.00004 0.08113 -0.00005 0.04359 55 1PX 0.35669 -0.00018 0.18481 -0.00020 0.07827 56 1PY -0.00002 -0.15468 -0.00014 -0.25329 0.00009 57 1PZ -0.12367 0.00015 0.14202 -0.00006 -0.07546 51 52 53 54 55 51 1PX 1.66804 52 1PY 0.00011 1.63617 53 1PZ -0.12506 0.00014 1.46489 54 19 O 1S 0.08596 0.00008 -0.06968 1.87419 55 1PX 0.10802 0.00015 -0.08408 -0.23530 1.51513 56 1PY -0.00016 -0.27576 -0.00038 0.00005 0.00010 57 1PZ 0.25498 -0.00032 0.13333 -0.10818 -0.14686 56 57 56 1PY 1.64440 57 1PZ -0.00002 1.63915 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11069 2 1PX 0.00000 0.98470 3 1PY 0.00000 0.00000 1.07192 4 1PZ 0.00000 0.00000 0.00000 1.00485 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.94269 7 1PY 0.00000 0.95305 8 1PZ 0.00000 0.00000 0.96334 9 3 C 1S 0.00000 0.00000 0.00000 1.08973 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94267 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.95305 12 1PZ 0.00000 0.96330 13 4 C 1S 0.00000 0.00000 1.11069 14 1PX 0.00000 0.00000 0.00000 0.98471 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07192 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.00486 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03475 19 1PY 0.00000 0.00000 0.00000 0.99100 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99165 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.10810 22 1PX 0.00000 1.03479 23 1PY 0.00000 0.00000 0.99095 24 1PZ 0.00000 0.00000 0.00000 0.99169 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84452 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.84451 27 9 H 1S 0.00000 0.84977 28 10 H 1S 0.00000 0.00000 0.84977 29 11 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05872 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.13178 32 1PZ 0.00000 1.08879 33 12 H 1S 0.00000 0.00000 0.82429 34 13 C 1S 0.00000 0.00000 0.00000 1.13337 35 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.13166 37 1PZ 0.00000 1.08883 38 14 H 1S 0.00000 0.00000 0.82431 39 15 H 1S 0.00000 0.00000 0.00000 0.83412 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83411 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 1.80180 42 1PX 0.00000 0.81607 43 1PY 0.00000 0.00000 0.75529 44 1PZ 0.00000 0.00000 0.00000 0.80756 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10730 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 0.20231 47 1D-1 0.00000 0.05504 48 1D+2 0.00000 0.00000 0.06775 49 1D-2 0.00000 0.00000 0.00000 0.04652 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 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 1.66804 52 1PY 0.00000 1.63617 53 1PZ 0.00000 0.00000 1.46489 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51513 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 1.64440 57 1PZ 0.00000 1.63915 Gross orbital populations: 1 1 1 C 1S 1.11069 2 1PX 0.98470 3 1PY 1.07192 4 1PZ 1.00485 5 2 C 1S 1.08973 6 1PX 0.94269 7 1PY 0.95305 8 1PZ 0.96334 9 3 C 1S 1.08973 10 1PX 0.94267 11 1PY 0.95305 12 1PZ 0.96330 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00486 17 5 C 1S 1.10810 18 1PX 1.03475 19 1PY 0.99100 20 1PZ 0.99165 21 6 C 1S 1.10810 22 1PX 1.03479 23 1PY 0.99095 24 1PZ 0.99169 25 7 H 1S 0.84452 26 8 H 1S 0.84451 27 9 H 1S 0.84977 28 10 H 1S 0.84977 29 11 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13178 32 1PZ 1.08879 33 12 H 1S 0.82429 34 13 C 1S 1.13337 35 1PX 1.05873 36 1PY 1.13166 37 1PZ 1.08883 38 14 H 1S 0.82431 39 15 H 1S 0.83412 40 16 H 1S 0.83411 41 17 S 1S 1.80180 42 1PX 0.81607 43 1PY 0.75529 44 1PZ 0.80756 45 1D 0 0.10730 46 1D+1 0.20231 47 1D-1 0.05504 48 1D+2 0.06775 49 1D-2 0.04652 50 18 O 1S 1.87481 51 1PX 1.66804 52 1PY 1.63617 53 1PZ 1.46489 54 19 O 1S 1.87419 55 1PX 1.51513 56 1PY 1.64440 57 1PZ 1.63915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948815 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948760 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125525 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.844518 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844510 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412662 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412590 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824307 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834121 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834110 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659651 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643902 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672856 Mulliken charges: 1 1 C -0.172159 2 C 0.051185 3 C 0.051240 4 C -0.172177 5 C -0.125497 6 C -0.125525 7 H 0.155482 8 H 0.155490 9 H 0.150226 10 H 0.150227 11 C -0.412662 12 H 0.175705 13 C -0.412590 14 H 0.175693 15 H 0.165879 16 H 0.165890 17 S 1.340349 18 O -0.643902 19 O -0.672856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C 0.051185 3 C 0.051240 4 C -0.016687 5 C 0.024730 6 C 0.024702 11 C -0.071066 13 C -0.071018 17 S 1.340349 18 O -0.643902 19 O -0.672856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2216 Y= 0.0025 Z= -1.9534 Tot= 3.7675 N-N= 3.377143585692D+02 E-N=-6.035275497927D+02 KE=-3.434134247215D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911285 2 O -1.109522 -1.101002 3 O -1.091791 -0.871296 4 O -1.031675 -1.024896 5 O -0.997332 -1.002866 6 O -0.910145 -0.910251 7 O -0.858973 -0.859479 8 O -0.782180 -0.777061 9 O -0.736733 -0.735605 10 O -0.731248 -0.607864 11 O -0.640870 -0.624418 12 O -0.619889 -0.575839 13 O -0.601197 -0.606869 14 O -0.554958 -0.472078 15 O -0.552545 -0.403007 16 O -0.541593 -0.426813 17 O -0.537174 -0.519996 18 O -0.532715 -0.426751 19 O -0.521924 -0.533829 20 O -0.512253 -0.481289 21 O -0.481912 -0.442144 22 O -0.466789 -0.448289 23 O -0.443618 -0.438849 24 O -0.435138 -0.269255 25 O -0.431656 -0.268677 26 O -0.415211 -0.381819 27 O -0.398902 -0.404881 28 O -0.329452 -0.297380 29 O -0.329422 -0.346883 30 V -0.054838 -0.293514 31 V -0.015580 -0.176826 32 V 0.016253 -0.263521 33 V 0.027785 -0.230589 34 V 0.046739 -0.097469 35 V 0.082056 -0.238586 36 V 0.102049 -0.037326 37 V 0.130769 -0.214238 38 V 0.134067 -0.206933 39 V 0.148559 -0.229276 40 V 0.159658 -0.195995 41 V 0.169939 -0.217928 42 V 0.175801 -0.197581 43 V 0.183569 -0.207584 44 V 0.196617 -0.235343 45 V 0.197520 -0.222741 46 V 0.201913 -0.240599 47 V 0.204243 -0.244157 48 V 0.208172 -0.268415 49 V 0.213881 -0.230422 50 V 0.215103 -0.230318 51 V 0.215320 -0.232411 52 V 0.220598 -0.224926 53 V 0.289546 -0.077375 54 V 0.292953 -0.123735 55 V 0.301237 -0.085606 56 V 0.302127 -0.106763 57 V 0.337432 -0.036241 Total kinetic energy from orbitals=-3.434134247215D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||ex3cheleTS||0,1|C,1.9912310016,1.39885252 91,0.1192252608|C,0.8043496491,0.7437093184,-0.4154252881|C,0.79084569 48,-0.7152557009,-0.464331177|C,1.9648837621,-1.4266076576,0.024865930 3|C,3.0523493167,-0.7621065145,0.4849016234|C,3.0658637512,0.685000996 3,0.5331747309|H,1.9837409284,2.4880823413,0.1563947289|H,1.9370236144 ,-2.5155660315,-0.0105671813|H,3.9393104659,-1.2901547634,0.8335415753 |H,3.9623439292,1.1720049982,0.9155824131|C,-0.3762489834,-1.378234466 1,-0.7593391499|H,-1.1131358221,-1.0262008787,-1.4750478401|C,-0.35009 66607,1.4464837255,-0.6643829394|H,-1.0932170468,1.1570281145,-1.40134 93135|H,-0.4417147919,2.4911175953,-0.3897726917|H,-0.4874523381,-2.43 7039863,-0.5553242434|S,-1.5995974088,-0.0031732551,0.7304322732|O,-1. 1242242921,-0.0530048263,2.0717443293|O,-2.9468987694,0.0246823383,0.2 649869592||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.735e -009|RMSF=4.602e-006|Dipole=1.2161078,0.0179789,-0.8472587|PG=C01 [X(C 8H8O2S1)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 13 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 18:04:22 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\jef15\_Transition Structures\Ex3\ex3cheleTS.chk" ---------- ex3cheleTS ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9912310016,1.3988525291,0.1192252608 C,0,0.8043496491,0.7437093184,-0.4154252881 C,0,0.7908456948,-0.7152557009,-0.464331177 C,0,1.9648837621,-1.4266076576,0.0248659303 C,0,3.0523493167,-0.7621065145,0.4849016234 C,0,3.0658637512,0.6850009963,0.5331747309 H,0,1.9837409284,2.4880823413,0.1563947289 H,0,1.9370236144,-2.5155660315,-0.0105671813 H,0,3.9393104659,-1.2901547634,0.8335415753 H,0,3.9623439292,1.1720049982,0.9155824131 C,0,-0.3762489834,-1.3782344661,-0.7593391499 H,0,-1.1131358221,-1.0262008787,-1.4750478401 C,0,-0.3500966607,1.4464837255,-0.6643829394 H,0,-1.0932170468,1.1570281145,-1.4013493135 H,0,-0.4417147919,2.4911175953,-0.3897726917 H,0,-0.4874523381,-2.437039863,-0.5553242434 S,0,-1.5995974088,-0.0031732551,0.7304322732 O,0,-1.1242242921,-0.0530048263,2.0717443293 O,0,-2.9468987694,0.0246823383,0.2649869592 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3679 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.3682 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4123 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1421 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.438 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9765 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.381 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9785 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.8129 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.3822 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4118 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1427 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.438 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6237 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7813 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5946 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6236 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7812 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.1511 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 121.1929 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 91.3494 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 111.7824 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 82.8667 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 113.3163 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 124.1607 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 121.1924 calculate D2E/DX2 analytically ! ! A27 A(2,13,17) 91.346 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 111.7756 calculate D2E/DX2 analytically ! ! A29 A(14,13,17) 82.847 calculate D2E/DX2 analytically ! ! A30 A(15,13,17) 113.3351 calculate D2E/DX2 analytically ! ! A31 A(11,17,13) 73.281 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.5691 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.1083 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.5836 calculate D2E/DX2 analytically ! ! A35 A(13,17,19) 107.1193 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5864 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4348 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 171.0089 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5511 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) -9.977 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4842 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.8057 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.5441 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1661 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0179 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 169.7554 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -169.725 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) 0.0125 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 153.789 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -5.4294 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,17) -123.9453 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -36.8256 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 163.956 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,17) 45.4401 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.4596 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.5236 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.0277 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.9555 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 36.8291 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) -163.959 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -45.4634 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -153.791 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) 5.421 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 123.9165 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.4854 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.8049 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.5401 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1697 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0056 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7266 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7151 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.006 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,13) 50.4106 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -58.5385 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 153.6565 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,13) -73.8505 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 177.2003 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 29.3953 calculate D2E/DX2 analytically ! ! D43 D(16,11,17,13) 175.4604 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 66.5113 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) -81.2937 calculate D2E/DX2 analytically ! ! D46 D(2,13,17,11) -50.4056 calculate D2E/DX2 analytically ! ! D47 D(2,13,17,18) 58.5251 calculate D2E/DX2 analytically ! ! D48 D(2,13,17,19) -153.6371 calculate D2E/DX2 analytically ! ! D49 D(14,13,17,11) 73.8668 calculate D2E/DX2 analytically ! ! D50 D(14,13,17,18) -177.2026 calculate D2E/DX2 analytically ! ! D51 D(14,13,17,19) -29.3647 calculate D2E/DX2 analytically ! ! D52 D(15,13,17,11) -175.4592 calculate D2E/DX2 analytically ! ! D53 D(15,13,17,18) -66.5286 calculate D2E/DX2 analytically ! ! D54 D(15,13,17,19) 81.3093 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991231 1.398853 0.119225 2 6 0 0.804350 0.743709 -0.415425 3 6 0 0.790846 -0.715256 -0.464331 4 6 0 1.964884 -1.426608 0.024866 5 6 0 3.052349 -0.762107 0.484902 6 6 0 3.065864 0.685001 0.533175 7 1 0 1.983741 2.488082 0.156395 8 1 0 1.937024 -2.515566 -0.010567 9 1 0 3.939310 -1.290155 0.833542 10 1 0 3.962344 1.172005 0.915582 11 6 0 -0.376249 -1.378234 -0.759339 12 1 0 -1.113136 -1.026201 -1.475048 13 6 0 -0.350097 1.446484 -0.664383 14 1 0 -1.093217 1.157028 -1.401349 15 1 0 -0.441715 2.491118 -0.389773 16 1 0 -0.487452 -2.437040 -0.555324 17 16 0 -1.599597 -0.003173 0.730432 18 8 0 -1.124224 -0.053005 2.071744 19 8 0 -2.946899 0.024682 0.264987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457310 0.000000 3 C 2.500183 1.459847 0.000000 4 C 2.827158 2.500194 1.457292 0.000000 5 C 2.435043 2.851591 2.453087 1.354908 0.000000 6 C 1.354907 2.453107 2.851569 2.435041 1.447976 7 H 1.089890 2.181921 3.474144 3.916944 3.437087 8 H 3.916945 3.474153 2.181913 1.089891 2.136366 9 H 3.396472 3.940114 3.453667 2.137975 1.089534 10 H 2.137974 3.453686 3.940091 3.396470 2.180450 11 C 3.753538 2.452496 1.374293 2.469457 3.699059 12 H 4.249669 2.816404 2.177930 3.447357 4.611119 13 C 2.469438 1.374270 2.452527 3.753512 4.216084 14 H 3.447382 2.177989 2.816583 4.249852 4.942342 15 H 2.715022 2.146339 3.435927 4.616515 4.853556 16 H 4.616596 3.435912 2.146361 2.715059 4.051872 17 S 3.902986 2.765824 2.765635 3.902501 4.719838 18 O 3.953009 3.246562 3.246190 3.952099 4.523788 19 O 5.127837 3.879668 3.879452 5.127330 6.054616 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437087 5.006651 0.000000 9 H 2.180452 4.307883 2.494655 0.000000 10 H 1.089534 2.494653 4.307883 2.463634 0.000000 11 C 4.216121 4.621312 2.684290 4.600987 5.304005 12 H 4.942186 4.960084 3.696807 5.561157 6.025589 13 C 3.699025 2.684288 4.621280 5.303959 4.600953 14 H 4.611198 3.696748 4.960301 6.025759 5.561213 15 H 4.051789 2.486191 5.555994 5.915057 4.779094 16 H 4.853661 5.556093 2.486164 4.779176 5.915189 17 S 4.720066 4.401839 4.401010 5.687394 5.687751 18 O 4.524233 4.448049 4.446512 5.357525 5.358221 19 O 6.054854 5.512834 5.511941 7.033628 7.034007 11 12 13 14 15 11 C 0.000000 12 H 1.085895 0.000000 13 C 2.826435 2.711748 0.000000 14 H 2.711785 2.184563 1.085878 0.000000 15 H 3.887512 3.741678 1.084004 1.796535 0.000000 16 H 1.084001 1.796618 3.887482 3.741662 4.931149 17 S 2.367867 2.479390 2.368178 2.479311 2.969350 18 O 3.214146 3.677903 3.214674 3.677978 3.605197 19 O 3.102525 2.737657 3.103003 2.737703 3.576026 16 17 18 19 16 H 0.000000 17 S 2.968795 0.000000 18 O 3.604246 1.423931 0.000000 19 O 3.575173 1.425706 2.567596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801911 1.413516 -0.058344 2 6 0 0.656095 0.730318 -0.644944 3 6 0 0.655880 -0.729529 -0.645619 4 6 0 1.801276 -1.413642 -0.059312 5 6 0 2.852570 -0.724460 0.446243 6 6 0 2.852919 0.723515 0.446686 7 1 0 1.784494 2.503266 -0.058299 8 1 0 1.783303 -2.503385 -0.059877 9 1 0 3.719162 -1.232628 0.867988 10 1 0 3.719801 1.231005 0.868650 11 6 0 -0.485406 -1.412457 -0.991676 12 1 0 -1.177618 -1.090970 -1.764112 13 6 0 -0.484999 1.413977 -0.990100 14 1 0 -1.177617 1.093592 -1.762607 15 1 0 -0.601191 2.466241 -0.757069 16 1 0 -0.602019 -2.464907 -0.759711 17 16 0 -1.810732 -0.000069 0.370478 18 8 0 -1.421463 -0.001229 1.740167 19 8 0 -3.125797 0.000163 -0.180196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052907 0.7011574 0.6546670 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.405117710404 2.671157435483 -0.110253971479 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 1.239840247419 1.380101401811 -1.218766954833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239433419653 -1.378609174159 -1.220042504707 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 3.403919210211 -2.671396728862 -0.112082716104 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 5.390576514469 -1.369031778800 0.843277550764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391235108536 1.367245177315 0.844113633462 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 3.372204640900 4.730487219873 -0.110169583760 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 3.369954772026 -4.730711575922 -0.113150537961 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 7.028198489059 -2.329329768522 1.640258746909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.029404753943 2.326263245615 1.641511245306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.917284156878 -2.669157786591 -1.873995301110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.225375147780 -2.061635287163 -3.333687938522 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 C13 Shell 13 SP 6 bf 34 - 37 -0.916515365025 2.672028968991 -1.871017844281 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 H14 Shell 14 S 6 bf 38 - 38 -2.225373064347 2.066590200555 -3.330843825237 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 -1.136086920796 4.660520592941 -1.430652924017 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 -1.137650861251 -4.657999971846 -1.435645528283 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 -3.421788069394 -0.000130507839 0.700102038562 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 -2.686175517111 -0.002322531081 3.288439723305 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 -5.906899943411 0.000307328426 -0.340520176017 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 337.7143585692 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\jef15\_Transition Structures\Ex3\ex3cheleTS.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) = 0.400174701758E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.73D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.04D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.12D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.52D-09 Max=4.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.01806 0.32671 -0.04914 0.17464 0.38234 2 1PX -0.00965 -0.01730 -0.00023 0.15218 -0.03734 3 1PY -0.00713 -0.11649 0.01668 -0.06361 -0.00330 4 1PZ -0.00276 -0.00818 0.00171 0.06941 -0.01754 5 2 C 1S 0.06067 0.41300 -0.05970 -0.25026 0.30074 6 1PX -0.02543 0.02945 -0.00350 0.18557 0.00030 7 1PY -0.01005 -0.06036 0.00582 0.02701 0.20439 8 1PZ 0.00349 0.03331 0.00415 0.06584 0.01906 9 3 C 1S 0.06069 0.41301 -0.05968 -0.25026 -0.30073 10 1PX -0.02544 0.02946 -0.00350 0.18556 -0.00023 11 1PY 0.01003 0.06032 -0.00583 -0.02713 0.20440 12 1PZ 0.00350 0.03337 0.00415 0.06584 -0.01889 13 4 C 1S 0.01807 0.32672 -0.04912 0.17464 -0.38234 14 1PX -0.00966 -0.01725 -0.00024 0.15220 0.03734 15 1PY 0.00713 0.11650 -0.01668 0.06349 -0.00333 16 1PZ -0.00276 -0.00811 0.00170 0.06946 0.01756 17 5 C 1S 0.00848 0.29616 -0.04795 0.38777 -0.17279 18 1PX -0.00570 -0.09895 0.01420 -0.03795 0.07635 19 1PY 0.00162 0.04481 -0.00726 0.06445 0.11987 20 1PZ -0.00227 -0.04782 0.00740 -0.01979 0.03672 21 6 C 1S 0.00848 0.29616 -0.04796 0.38777 0.17280 22 1PX -0.00570 -0.09897 0.01420 -0.03798 -0.07630 23 1PY -0.00161 -0.04473 0.00724 -0.06442 0.11993 24 1PZ -0.00227 -0.04784 0.00740 -0.01983 -0.03663 25 7 H 1S 0.00608 0.09959 -0.01542 0.04584 0.17474 26 8 H 1S 0.00609 0.09960 -0.01542 0.04584 -0.17473 27 9 H 1S 0.00150 0.08381 -0.01421 0.14412 -0.06974 28 10 H 1S 0.00150 0.08381 -0.01421 0.14412 0.06974 29 11 C 1S 0.06752 0.19934 -0.05042 -0.31641 -0.30271 30 1PX -0.00850 0.08853 0.00019 -0.05478 -0.09978 31 1PY 0.02723 0.06516 -0.01344 -0.07967 0.00187 32 1PZ 0.01851 0.02939 0.00667 -0.00874 -0.03429 33 12 H 1S 0.03845 0.06964 -0.03630 -0.14306 -0.09384 34 13 C 1S 0.06747 0.19934 -0.05044 -0.31641 0.30273 35 1PX -0.00849 0.08851 0.00018 -0.05476 0.09979 36 1PY -0.02724 -0.06522 0.01343 0.07969 0.00181 37 1PZ 0.01846 0.02930 0.00667 -0.00865 0.03427 38 14 H 1S 0.03843 0.06964 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02307 0.06506 -0.01687 -0.10629 0.14078 40 16 H 1S 0.02310 0.06506 -0.01686 -0.10629 -0.14077 41 17 S 1S 0.63390 -0.02779 -0.00740 -0.02250 0.00001 42 1PX -0.15139 0.12088 0.30240 -0.09621 -0.00001 43 1PY -0.00018 -0.00001 -0.00026 -0.00004 0.04854 44 1PZ 0.14322 0.00148 0.36658 0.07504 0.00006 45 1D 0 0.04150 0.00561 0.07700 0.00423 0.00000 46 1D+1 0.07307 -0.01519 -0.00926 0.01605 0.00001 47 1D-1 -0.00010 0.00000 -0.00008 -0.00001 -0.00366 48 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00000 49 1D-2 -0.00005 0.00001 -0.00001 -0.00001 0.00448 50 18 O 1S 0.44561 0.02156 0.58785 0.06696 0.00004 51 1PX -0.09700 0.01911 -0.02880 -0.02638 -0.00001 52 1PY 0.00020 0.00000 0.00016 0.00001 0.01148 53 1PZ -0.24609 -0.00882 -0.18223 -0.00625 0.00000 54 19 O 1S 0.42852 -0.15854 -0.57010 0.08776 0.00001 55 1PX 0.22786 -0.04870 -0.17942 0.00866 0.00000 56 1PY -0.00007 0.00001 0.00000 -0.00001 0.01147 57 1PZ 0.12370 -0.03188 -0.04353 0.03045 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.28201 -0.18682 -0.29077 0.12660 0.03962 2 1PX -0.16703 0.14968 -0.01815 -0.26164 0.01092 3 1PY 0.01305 0.01747 -0.19786 0.01185 -0.01227 4 1PZ -0.07692 0.07986 -0.01360 -0.13103 0.01558 5 2 C 1S 0.13119 -0.19806 0.20642 0.21132 -0.02959 6 1PX -0.15857 -0.21370 -0.04189 0.13361 0.03350 7 1PY 0.08673 0.07080 -0.31040 0.12600 -0.04758 8 1PZ -0.05859 -0.08256 -0.03376 0.06278 0.05923 9 3 C 1S -0.13119 -0.19806 0.20638 -0.21136 -0.02953 10 1PX 0.15858 -0.21370 -0.04179 -0.13353 0.03357 11 1PY 0.08659 -0.07065 0.31047 0.12608 0.04747 12 1PZ 0.05873 -0.08266 -0.03350 -0.06271 0.05933 13 4 C 1S 0.28202 -0.18682 -0.29078 -0.12655 0.03967 14 1PX 0.16702 0.14967 -0.01802 0.26165 0.01082 15 1PY 0.01292 -0.01760 0.19787 0.01161 0.01225 16 1PZ 0.07696 0.07986 -0.01345 0.13108 0.01555 17 5 C 1S 0.28037 0.29489 0.10220 0.24443 -0.03389 18 1PX -0.06412 0.15317 0.10917 0.06751 -0.05679 19 1PY -0.18571 0.11611 0.20256 -0.15090 -0.03121 20 1PZ -0.03190 0.07643 0.05063 0.03381 -0.02283 21 6 C 1S -0.28037 0.29489 0.10217 -0.24445 -0.03379 22 1PX 0.06403 0.15311 0.10907 -0.06762 -0.05674 23 1PY -0.18576 -0.11623 -0.20267 -0.15080 0.03131 24 1PZ 0.03179 0.07635 0.05049 -0.03390 -0.02280 25 7 H 1S -0.11676 -0.07305 -0.24977 0.06687 0.00924 26 8 H 1S 0.11676 -0.07304 -0.24978 -0.06682 0.00926 27 9 H 1S 0.13797 0.18816 0.05355 0.19400 -0.04001 28 10 H 1S -0.13797 0.18816 0.05353 -0.19401 -0.03994 29 11 C 1S -0.35977 0.28078 -0.16838 0.24339 -0.08838 30 1PX -0.03077 -0.10640 0.06145 -0.20057 -0.06991 31 1PY 0.00315 -0.00999 0.17411 -0.06873 0.05498 32 1PZ -0.00224 -0.04934 0.01191 -0.08768 0.04788 33 12 H 1S -0.14828 0.19272 -0.08303 0.20663 -0.02094 34 13 C 1S 0.35979 0.28078 -0.16839 -0.24341 -0.08825 35 1PX 0.03077 -0.10642 0.06142 0.20056 -0.06998 36 1PY 0.00314 0.01008 -0.17416 -0.06890 -0.05498 37 1PZ 0.00223 -0.04933 0.01175 0.08758 0.04775 38 14 H 1S 0.14829 0.19273 -0.08306 -0.20665 -0.02081 39 15 H 1S 0.16442 0.13489 -0.18090 -0.15850 -0.06265 40 16 H 1S -0.16441 0.13489 -0.18089 0.15849 -0.06273 41 17 S 1S 0.00000 0.09478 -0.00697 0.00010 0.50447 42 1PX -0.00002 0.08006 0.00410 0.00002 0.06768 43 1PY 0.06997 0.00003 0.00002 -0.09161 0.00008 44 1PZ 0.00007 -0.07205 0.00408 -0.00008 -0.05753 45 1D 0 0.00000 0.00158 -0.00217 0.00001 -0.00670 46 1D+1 0.00001 -0.01224 0.00061 -0.00001 -0.00939 47 1D-1 -0.00591 0.00001 0.00000 0.00685 0.00002 48 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00920 49 1D-2 0.00545 0.00001 0.00000 -0.00140 0.00000 50 18 O 1S 0.00003 -0.06140 -0.00525 -0.00011 -0.49784 51 1PX -0.00001 0.01717 0.00462 -0.00001 -0.05782 52 1PY 0.01826 0.00001 0.00001 -0.03524 0.00025 53 1PZ 0.00001 -0.02297 -0.00207 -0.00008 -0.28195 54 19 O 1S 0.00002 -0.12083 0.02812 -0.00012 -0.49637 55 1PX 0.00000 0.02791 -0.00613 0.00006 0.26854 56 1PY 0.02048 0.00001 0.00001 -0.04505 -0.00002 57 1PZ 0.00002 -0.02671 0.00337 -0.00002 0.09317 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 1 1 C 1S 0.01670 0.07900 0.18144 -0.00932 0.01521 2 1PX -0.04756 0.24752 -0.02732 0.03376 -0.01248 3 1PY 0.28503 0.10189 0.21387 -0.04435 -0.11446 4 1PZ -0.00986 0.10539 -0.01300 0.17770 0.01169 5 2 C 1S 0.09120 -0.03621 -0.20622 -0.06044 0.03504 6 1PX -0.15951 -0.11669 0.15314 -0.21483 0.01602 7 1PY 0.08594 -0.24192 -0.08109 0.06326 -0.00527 8 1PZ -0.04431 -0.09982 0.06025 0.19794 0.06054 9 3 C 1S 0.09117 -0.03616 0.20627 -0.06019 -0.03546 10 1PX -0.15950 -0.11664 -0.15304 -0.21487 -0.01756 11 1PY -0.08584 0.24202 -0.08104 -0.06337 -0.00578 12 1PZ -0.04437 -0.09962 -0.06044 0.19823 -0.05950 13 4 C 1S 0.01674 0.07895 -0.18146 -0.00934 -0.01528 14 1PX -0.04772 0.24746 0.02733 0.03363 0.01282 15 1PY -0.28503 -0.10202 0.21381 0.04484 -0.11412 16 1PZ -0.01006 0.10540 0.01300 0.17780 -0.01059 17 5 C 1S 0.03377 -0.02856 0.19132 0.01658 -0.00956 18 1PX 0.29616 -0.09771 0.13518 -0.17981 0.05537 19 1PY -0.14659 -0.28807 -0.08709 0.01957 -0.00550 20 1PZ 0.15051 -0.05461 0.06543 0.03371 0.02089 21 6 C 1S 0.03381 -0.02862 -0.19131 0.01646 0.00970 22 1PX 0.29626 -0.09760 -0.13507 -0.17967 -0.05674 23 1PY 0.14638 0.28812 -0.08706 -0.01951 -0.00563 24 1PZ 0.15060 -0.05446 -0.06543 0.03373 -0.02079 25 7 H 1S 0.19058 0.09619 0.24199 -0.03763 -0.07554 26 8 H 1S 0.19061 0.09612 -0.24196 -0.03808 0.07524 27 9 H 1S 0.25356 0.00767 0.21501 -0.09179 0.03352 28 10 H 1S 0.25360 0.00761 -0.21494 -0.09178 -0.03426 29 11 C 1S -0.08112 -0.04421 -0.01270 0.00090 0.04280 30 1PX 0.23814 -0.12623 0.26935 0.04875 0.05471 31 1PY 0.09834 0.28306 0.21967 0.03996 -0.10436 32 1PZ 0.12300 -0.14856 0.07496 0.26637 -0.07906 33 12 H 1S -0.18430 0.16302 -0.11141 -0.14599 0.00787 34 13 C 1S -0.08110 -0.04420 0.01269 0.00120 -0.04270 35 1PX 0.23818 -0.12645 -0.26923 0.04902 -0.05415 36 1PY -0.09858 -0.28279 0.21994 -0.03960 -0.10471 37 1PZ 0.12285 -0.14884 -0.07472 0.26562 0.08055 38 14 H 1S -0.18432 0.16305 0.11140 -0.14577 -0.00882 39 15 H 1S -0.09785 -0.20743 0.16455 0.00680 -0.07717 40 16 H 1S -0.09783 -0.20748 -0.16450 0.00633 0.07720 41 17 S 1S 0.02244 -0.01769 0.00001 0.06094 0.00020 42 1PX -0.01029 0.08503 -0.00004 0.34070 0.00101 43 1PY -0.00002 0.00013 0.07806 -0.00185 0.57674 44 1PZ 0.05238 -0.11608 0.00010 -0.06303 0.00042 45 1D 0 -0.00614 0.00691 0.00000 0.01575 0.00012 46 1D+1 -0.00178 0.00398 -0.00001 0.03656 0.00008 47 1D-1 0.00000 0.00000 -0.00011 -0.00011 0.03167 48 1D+2 0.00764 -0.00208 0.00001 -0.01322 0.00000 49 1D-2 0.00000 -0.00001 -0.00735 0.00008 -0.03646 50 18 O 1S -0.07527 0.11329 -0.00003 -0.08087 -0.00037 51 1PX -0.02535 0.09340 -0.00004 0.27959 0.00075 52 1PY 0.00006 -0.00003 0.05233 -0.00151 0.52313 53 1PZ -0.05541 0.07519 0.00002 -0.23671 -0.00046 54 19 O 1S 0.00107 0.04715 -0.00002 0.25078 0.00087 55 1PX -0.01097 -0.00072 -0.00001 -0.22712 -0.00096 56 1PY -0.00002 0.00011 0.06697 -0.00155 0.52593 57 1PZ 0.05000 -0.11841 0.00010 -0.28905 -0.00044 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 1 1 C 1S -0.02039 -0.05664 -0.01014 -0.06309 0.04857 2 1PX 0.20069 -0.02368 0.08502 -0.07434 -0.08904 3 1PY -0.04774 0.44864 -0.03096 -0.09141 0.09205 4 1PZ 0.03045 0.00974 0.08720 0.00094 -0.17903 5 2 C 1S -0.01000 -0.04521 -0.03336 -0.02227 -0.05425 6 1PX -0.14119 -0.18395 -0.21298 0.08035 0.03430 7 1PY 0.03859 0.01193 0.16588 0.02753 0.26642 8 1PZ -0.19178 -0.05694 -0.03121 0.10894 -0.14934 9 3 C 1S -0.00989 0.04516 -0.03332 0.02224 -0.05428 10 1PX -0.14094 0.18394 -0.21309 -0.08029 0.03418 11 1PY -0.03835 0.01167 -0.16580 0.02758 -0.26629 12 1PZ -0.19178 0.05725 -0.03145 -0.10879 -0.14952 13 4 C 1S -0.02026 0.05666 -0.01018 0.06311 0.04856 14 1PX 0.20075 0.02371 0.08500 0.07416 -0.08906 15 1PY 0.04825 0.44861 0.03072 -0.09147 -0.09200 16 1PZ 0.03048 -0.00946 0.08718 -0.00095 -0.17907 17 5 C 1S 0.02482 0.03354 0.03443 -0.05289 0.02397 18 1PX -0.15397 -0.24582 -0.18153 -0.08162 0.02168 19 1PY -0.04233 0.02387 0.07918 0.01512 0.33752 20 1PZ -0.12631 -0.12669 -0.04855 -0.05498 -0.11557 21 6 C 1S 0.02480 -0.03354 0.03442 0.05288 0.02399 22 1PX -0.15356 0.24589 -0.18171 0.08166 0.02147 23 1PY 0.04253 0.02351 -0.07908 0.01497 -0.33746 24 1PZ -0.12607 0.12675 -0.04864 0.05507 -0.11581 25 7 H 1S -0.04882 0.29416 -0.03146 -0.09091 0.09252 26 8 H 1S -0.04921 -0.29413 -0.03137 0.09093 0.09259 27 9 H 1S -0.09862 -0.16703 -0.12983 -0.09926 -0.12597 28 10 H 1S -0.09833 0.16702 -0.12994 0.09927 -0.12599 29 11 C 1S 0.05296 0.02348 0.01193 0.03741 -0.03083 30 1PX 0.18505 -0.12702 0.20309 -0.07016 0.06659 31 1PY 0.01385 -0.05501 0.09446 0.42054 0.23922 32 1PZ -0.05418 -0.10494 0.11689 -0.28102 -0.17045 33 12 H 1S -0.04718 0.10690 -0.12569 0.26479 0.10451 34 13 C 1S 0.05297 -0.02353 0.01195 -0.03744 -0.03080 35 1PX 0.18524 0.12694 0.20302 0.07031 0.06644 36 1PY -0.01366 -0.05525 -0.09452 0.42019 -0.23913 37 1PZ -0.05403 0.10504 0.11675 0.28145 -0.17087 38 14 H 1S -0.04743 -0.10693 -0.12569 -0.26476 0.10460 39 15 H 1S -0.00557 -0.03562 -0.06102 0.31145 -0.21916 40 16 H 1S -0.00574 0.03557 -0.06112 -0.31149 -0.21911 41 17 S 1S -0.07984 0.00008 -0.00590 0.00004 0.03610 42 1PX -0.13666 0.00015 -0.19352 0.00010 0.12170 43 1PY -0.00049 0.11491 0.00009 0.03318 -0.00005 44 1PZ 0.35750 -0.00019 -0.17312 -0.00004 -0.03176 45 1D 0 0.01783 0.00001 -0.05809 0.00003 0.03502 46 1D+1 -0.07111 0.00006 -0.00340 0.00003 0.03545 47 1D-1 -0.00004 0.01123 0.00005 0.01414 -0.00005 48 1D+2 -0.01189 0.00002 0.03434 0.00001 -0.00833 49 1D-2 0.00007 -0.00573 0.00001 -0.00166 -0.00002 50 18 O 1S -0.23879 0.00017 0.22800 0.00001 -0.03851 51 1PX -0.35540 0.00032 0.00646 0.00013 0.10502 52 1PY 0.00001 0.12177 -0.00041 0.05751 0.00005 53 1PZ -0.23617 0.00024 0.42052 -0.00002 -0.15296 54 19 O 1S 0.08201 -0.00003 -0.23872 0.00004 0.06658 55 1PX -0.32906 0.00021 0.39126 0.00002 -0.04172 56 1PY -0.00048 0.10447 -0.00005 0.01942 0.00004 57 1PZ 0.30004 -0.00020 0.13808 -0.00014 -0.18711 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S 0.03689 0.00581 -0.01250 0.00290 0.00777 2 1PX -0.22154 0.27674 0.10220 -0.01604 -0.02180 3 1PY 0.09073 0.03098 0.30165 -0.00351 -0.04243 4 1PZ 0.23228 0.20640 -0.03771 -0.01216 -0.01342 5 2 C 1S -0.02593 -0.06079 0.00373 0.00077 -0.00922 6 1PX -0.06111 -0.29142 -0.08237 0.02091 0.02608 7 1PY -0.00749 -0.03704 -0.33871 -0.00024 0.05385 8 1PZ 0.22921 -0.04423 -0.04638 0.00066 0.01139 9 3 C 1S -0.02587 0.06081 0.00374 -0.00076 -0.00923 10 1PX -0.06091 0.29150 -0.08215 -0.02091 0.02606 11 1PY 0.00728 -0.03731 0.33877 -0.00029 -0.05386 12 1PZ 0.22926 0.04413 -0.04600 -0.00065 0.01136 13 4 C 1S 0.03688 -0.00583 -0.01249 -0.00290 0.00777 14 1PX -0.22183 -0.27658 0.10187 0.01603 -0.02178 15 1PY -0.09066 0.03141 -0.30167 -0.00349 0.04245 16 1PZ 0.23206 -0.20663 -0.03784 0.01216 -0.01340 17 5 C 1S -0.00303 0.03519 0.01617 -0.00065 -0.00416 18 1PX -0.11442 0.30850 0.00350 -0.01386 0.01283 19 1PY 0.16566 -0.00025 0.31152 -0.00097 -0.03733 20 1PZ 0.31101 0.11388 -0.12516 -0.00541 0.00454 21 6 C 1S -0.00308 -0.03520 0.01616 0.00065 -0.00416 22 1PX -0.11469 -0.30837 0.00325 0.01386 0.01284 23 1PY -0.16580 0.00021 -0.31144 -0.00095 0.03732 24 1PZ 0.31083 -0.11408 -0.12545 0.00542 0.00456 25 7 H 1S 0.09293 0.02481 0.25315 -0.00107 -0.03285 26 8 H 1S 0.09285 -0.02496 0.25314 0.00103 -0.03285 27 9 H 1S -0.03891 0.25918 -0.15408 -0.01146 0.02336 28 10 H 1S -0.03911 -0.25908 -0.15418 0.01148 0.02335 29 11 C 1S 0.00537 -0.05499 -0.02254 -0.00110 0.00969 30 1PX -0.14528 -0.17777 -0.07018 0.01942 -0.01392 31 1PY 0.15569 -0.02463 -0.14072 -0.00682 0.03847 32 1PZ -0.03703 -0.21142 0.09779 0.02691 -0.04437 33 12 H 1S 0.13342 0.16216 -0.08036 -0.02152 0.03909 34 13 C 1S 0.00539 0.05499 -0.02253 0.00110 0.00969 35 1PX -0.14522 0.17791 -0.06998 -0.01942 -0.01393 36 1PY -0.15565 -0.02487 0.14069 -0.00680 -0.03841 37 1PZ -0.03696 0.21128 0.09802 -0.02690 -0.04439 38 14 H 1S 0.13328 -0.16217 -0.08045 0.02151 0.03907 39 15 H 1S -0.10406 0.03439 0.13356 -0.00767 -0.03321 40 16 H 1S -0.10406 -0.03439 0.13351 0.00765 -0.03321 41 17 S 1S -0.04488 0.00001 0.00816 0.00000 0.00142 42 1PX -0.10893 0.00003 0.00853 0.00001 0.05771 43 1PY -0.00008 -0.00720 0.00001 0.00353 -0.00004 44 1PZ 0.10285 -0.00003 0.00286 0.00001 0.05926 45 1D 0 -0.01203 0.00003 -0.03738 0.00021 -0.16680 46 1D+1 -0.09910 0.00006 -0.00906 0.00009 0.02123 47 1D-1 0.00003 0.00735 0.00006 0.15287 0.00015 48 1D+2 -0.01613 0.00001 0.01235 0.00010 0.09581 49 1D-2 0.00008 0.01769 0.00001 0.13482 0.00000 50 18 O 1S -0.01527 -0.00001 0.00788 0.00000 0.00274 51 1PX -0.28558 0.00009 0.09009 -0.00002 0.67390 52 1PY -0.00008 0.01623 0.00005 0.69066 0.00004 53 1PZ 0.10549 -0.00007 0.03724 0.00063 -0.03341 54 19 O 1S -0.00370 0.00000 -0.00151 0.00000 0.00020 55 1PX -0.17213 0.00009 -0.02574 0.00011 -0.12467 56 1PY -0.00021 -0.07665 -0.00011 -0.68968 -0.00051 57 1PZ 0.24077 -0.00019 0.12174 -0.00050 0.67313 26 27 28 29 30 O O O O V Eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 -0.05484 1 1 C 1S -0.01972 0.02339 -0.00871 0.01202 0.01625 2 1PX -0.04167 -0.25350 -0.04684 0.12677 0.09942 3 1PY 0.04526 -0.01550 -0.00487 -0.00110 -0.01059 4 1PZ 0.20293 0.35520 0.12480 -0.31990 -0.25823 5 2 C 1S 0.03432 0.00263 -0.00113 0.00313 -0.01026 6 1PX 0.05849 -0.07372 0.15012 0.01446 0.09474 7 1PY -0.06595 -0.02980 0.02832 -0.02702 0.04238 8 1PZ -0.25362 0.30565 -0.32851 0.03143 -0.21121 9 3 C 1S 0.03433 -0.00261 0.00122 -0.00311 -0.01026 10 1PX 0.05858 0.07373 0.12253 0.08810 0.09488 11 1PY 0.06616 -0.02944 -0.00331 -0.03885 -0.04224 12 1PZ -0.25350 -0.30563 -0.22638 -0.24015 -0.21144 13 4 C 1S -0.01969 -0.02338 0.00139 -0.01478 0.01626 14 1PX -0.04175 0.25356 0.04834 -0.12624 0.09945 15 1PY -0.04535 -0.01552 0.00443 0.00225 0.01070 16 1PZ 0.20291 -0.35519 -0.11704 0.32279 -0.25818 17 5 C 1S 0.00801 0.00257 -0.00023 0.00430 -0.00080 18 1PX -0.18952 0.06967 -0.03532 -0.16436 -0.11329 19 1PY 0.03133 -0.00588 -0.00220 -0.00449 -0.00026 20 1PZ 0.33510 -0.24891 0.07972 0.30399 0.23674 21 6 C 1S 0.00802 -0.00257 0.00267 -0.00339 -0.00079 22 1PX -0.18950 -0.06964 -0.13490 0.10032 -0.11321 23 1PY -0.03143 -0.00609 0.00453 -0.00187 0.00017 24 1PZ 0.33509 0.24888 0.26035 -0.17610 0.23662 25 7 H 1S 0.03226 0.00239 -0.00779 0.00420 -0.00801 26 8 H 1S 0.03227 -0.00230 -0.00308 -0.00828 -0.00801 27 9 H 1S -0.02714 -0.03480 0.00396 -0.00889 0.00463 28 10 H 1S -0.02714 0.03475 -0.00289 0.00931 0.00463 29 11 C 1S -0.02216 -0.02709 -0.01319 -0.05469 0.05734 30 1PX 0.15797 0.22102 -0.04909 0.24773 -0.24845 31 1PY -0.14368 -0.15078 0.01136 -0.17250 0.15629 32 1PZ -0.20682 -0.20769 0.14007 -0.33138 0.37184 33 12 H 1S -0.01923 -0.05166 -0.07317 -0.01804 -0.02816 34 13 C 1S -0.02213 0.02707 -0.04594 0.03245 0.05736 35 1PX 0.15798 -0.22107 0.12638 -0.21860 -0.24844 36 1PY 0.14378 -0.15091 0.10521 -0.13749 -0.15659 37 1PZ -0.20674 0.20764 -0.11296 0.34148 0.37181 38 14 H 1S -0.01922 0.05167 -0.06693 -0.03465 -0.02811 39 15 H 1S 0.05550 -0.05126 0.03592 -0.01203 -0.00624 40 16 H 1S 0.05552 0.05126 0.01907 0.03270 -0.00625 41 17 S 1S -0.12992 -0.00001 0.42171 0.15867 -0.23688 42 1PX -0.05599 0.00000 0.20085 0.07555 0.02711 43 1PY -0.00008 0.01000 -0.03281 0.08792 -0.00032 44 1PZ 0.06023 0.00001 -0.18257 -0.06861 -0.03547 45 1D 0 0.04747 -0.00004 -0.08891 -0.03350 0.05443 46 1D+1 0.16538 0.00005 -0.20850 -0.07839 0.06240 47 1D-1 -0.00010 -0.03087 0.01479 -0.03873 -0.00009 48 1D+2 0.05547 -0.00002 -0.11268 -0.04243 0.06335 49 1D-2 -0.00011 0.03306 -0.01639 0.04405 -0.00007 50 18 O 1S -0.02697 0.00000 0.00992 0.00373 0.03772 51 1PX 0.22256 0.00005 -0.02661 -0.00999 -0.09740 52 1PY 0.00021 -0.13893 0.05559 -0.14891 0.00035 53 1PZ -0.26976 -0.00016 0.36420 0.13685 -0.16566 54 19 O 1S -0.02186 0.00000 0.00861 0.00324 0.03316 55 1PX 0.27461 0.00006 -0.37676 -0.14168 0.12613 56 1PY 0.00009 -0.13775 0.05746 -0.15307 0.00013 57 1PZ -0.14436 -0.00010 -0.01008 -0.00394 0.12533 31 32 33 34 35 V V V V V Eigenvalues -- -0.01558 0.01625 0.02779 0.04674 0.08206 1 1 C 1S -0.00577 0.01215 -0.00132 -0.00654 0.00215 2 1PX 0.01784 -0.23076 -0.07666 0.04282 0.16716 3 1PY 0.00424 -0.01304 -0.00101 0.00364 0.00299 4 1PZ -0.01753 0.42823 0.15896 -0.06117 -0.33688 5 2 C 1S 0.01386 -0.00152 -0.03690 -0.02088 -0.04601 6 1PX 0.13830 0.11347 -0.12088 -0.01083 -0.14601 7 1PY 0.00994 0.02573 0.01095 -0.01839 0.00884 8 1PZ -0.29241 -0.27452 0.29231 0.09768 0.36839 9 3 C 1S -0.01388 -0.00151 0.03692 -0.02089 0.04602 10 1PX -0.13838 0.11341 0.12101 -0.01082 0.14617 11 1PY 0.00969 -0.02547 0.01116 0.01830 0.00911 12 1PZ 0.29235 -0.27427 -0.29240 0.09767 -0.36832 13 4 C 1S 0.00580 0.01215 0.00131 -0.00655 -0.00219 14 1PX -0.01767 -0.23085 0.07661 0.04284 -0.16712 15 1PY 0.00426 0.01291 -0.00097 -0.00363 0.00286 16 1PZ 0.01711 0.42828 -0.15879 -0.06118 0.33692 17 5 C 1S 0.00046 0.00112 -0.00228 -0.00273 0.00479 18 1PX 0.09263 0.12896 -0.17136 -0.01234 0.16551 19 1PY 0.00205 -0.00372 -0.00098 0.00227 0.00075 20 1PZ -0.18821 -0.27253 0.35479 0.03464 -0.34871 21 6 C 1S -0.00045 0.00112 0.00227 -0.00273 -0.00481 22 1PX -0.09276 0.12883 0.17137 -0.01232 -0.16544 23 1PY 0.00199 0.00384 -0.00085 -0.00228 0.00061 24 1PZ 0.18851 -0.27234 -0.35489 0.03461 0.34874 25 7 H 1S -0.00001 -0.00502 -0.00343 0.00286 -0.00640 26 8 H 1S -0.00002 -0.00499 0.00345 0.00286 0.00644 27 9 H 1S 0.00127 0.00439 0.00143 -0.00207 -0.00117 28 10 H 1S -0.00128 0.00437 -0.00141 -0.00206 0.00114 29 11 C 1S 0.01964 0.01419 0.04165 -0.03927 0.01332 30 1PX 0.01009 -0.11343 -0.17565 0.13016 -0.12939 31 1PY 0.00011 0.06175 0.09795 -0.07661 0.06368 32 1PZ -0.02694 0.15823 0.23391 -0.16133 0.14324 33 12 H 1S 0.05317 -0.03364 -0.02458 -0.01908 -0.04233 34 13 C 1S -0.01959 0.01420 -0.04160 -0.03927 -0.01327 35 1PX -0.01031 -0.11351 0.17552 0.13016 0.12943 36 1PY -0.00002 -0.06193 0.09804 0.07672 0.06374 37 1PZ 0.02726 0.15835 -0.23369 -0.16129 -0.14319 38 14 H 1S -0.05317 -0.03366 0.02458 -0.01908 0.04234 39 15 H 1S 0.00106 0.00795 -0.02050 0.01286 -0.02488 40 16 H 1S -0.00103 0.00794 0.02050 0.01285 0.02485 41 17 S 1S -0.00013 -0.10419 -0.00008 -0.11251 -0.00002 42 1PX -0.00004 0.10449 -0.00003 0.55357 -0.00004 43 1PY 0.66984 0.00014 0.40229 0.00038 0.09884 44 1PZ 0.00053 -0.12915 0.00029 -0.46809 0.00003 45 1D 0 -0.00006 0.04578 0.00001 0.08758 0.00004 46 1D+1 0.00010 0.02792 0.00004 0.06160 0.00000 47 1D-1 -0.05783 -0.00010 -0.01026 -0.00026 0.00809 48 1D+2 -0.00003 0.04057 -0.00001 0.15222 -0.00001 49 1D-2 0.05855 0.00000 0.01471 0.00001 -0.00333 50 18 O 1S 0.00003 0.04128 0.00003 0.09874 0.00002 51 1PX -0.00003 -0.09641 -0.00002 -0.34141 0.00000 52 1PY -0.34600 0.00007 -0.18338 0.00012 -0.03900 53 1PZ -0.00040 -0.09844 -0.00024 -0.13589 -0.00008 54 19 O 1S 0.00003 0.02733 0.00002 0.10843 -0.00001 55 1PX 0.00014 0.05013 0.00007 0.11589 -0.00001 56 1PY -0.34265 -0.00009 -0.18032 -0.00023 -0.03692 57 1PZ -0.00020 0.11559 -0.00009 0.34713 -0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10205 0.13077 0.13407 0.14856 0.15966 1 1 C 1S 0.01177 -0.08337 -0.15390 0.12643 0.13912 2 1PX -0.02289 0.08258 0.34111 -0.16260 -0.31653 3 1PY -0.00962 0.18508 0.13194 -0.12815 -0.00476 4 1PZ 0.00392 0.05085 0.18534 -0.07703 -0.15715 5 2 C 1S -0.01912 -0.08182 0.11462 -0.39543 -0.19894 6 1PX 0.00500 0.07332 0.38785 -0.14481 -0.19354 7 1PY -0.00448 0.52272 0.09081 0.25577 -0.12888 8 1PZ -0.02933 0.03307 0.15495 -0.09879 -0.09967 9 3 C 1S -0.01911 0.08198 0.11443 0.39544 0.19890 10 1PX 0.00506 -0.07260 0.38783 0.14489 0.19353 11 1PY 0.00452 0.52265 -0.09182 0.25563 -0.12901 12 1PZ -0.02940 -0.03237 0.15511 0.09908 0.09962 13 4 C 1S 0.01176 0.08314 -0.15399 -0.12644 -0.13909 14 1PX -0.02289 -0.08198 0.34112 0.16257 0.31655 15 1PY 0.00963 0.18495 -0.13247 -0.12828 -0.00499 16 1PZ 0.00398 -0.05054 0.18530 0.07697 0.15720 17 5 C 1S -0.00198 0.05726 -0.01034 -0.17810 0.15406 18 1PX 0.00162 0.02063 0.12739 0.03413 0.11144 19 1PY -0.00008 0.25589 0.02762 -0.35112 0.41068 20 1PZ -0.00726 0.01757 0.05444 0.01782 0.05257 21 6 C 1S -0.00198 -0.05727 -0.01024 0.17810 -0.15408 22 1PX 0.00160 -0.02035 0.12743 -0.03429 -0.11119 23 1PY 0.00008 0.25587 -0.02809 -0.35109 0.41074 24 1PZ -0.00722 -0.01732 0.05439 -0.01802 -0.05229 25 7 H 1S 0.00008 -0.18489 0.00222 0.03180 -0.14754 26 8 H 1S 0.00009 0.18489 0.00194 -0.03179 0.14755 27 9 H 1S 0.00613 0.07815 -0.15398 -0.07876 -0.05767 28 10 H 1S 0.00613 -0.07836 -0.15389 0.07875 0.05765 29 11 C 1S 0.01705 0.03404 0.08900 -0.07887 -0.04556 30 1PX -0.03081 0.09051 0.15591 -0.01995 -0.00836 31 1PY 0.01361 0.10456 0.05612 0.00237 -0.05250 32 1PZ -0.00661 -0.05407 0.11314 -0.03090 0.04318 33 12 H 1S -0.00241 -0.07989 0.13075 0.03385 0.10495 34 13 C 1S 0.01706 -0.03392 0.08903 0.07888 0.04561 35 1PX -0.03080 -0.09022 0.15598 0.01996 0.00837 36 1PY -0.01359 0.10448 -0.05645 0.00233 -0.05252 37 1PZ -0.00666 0.05437 0.11299 0.03091 -0.04324 38 14 H 1S -0.00244 0.08009 0.13062 -0.03386 -0.10498 39 15 H 1S -0.00491 -0.15419 -0.04786 -0.10116 0.04124 40 16 H 1S -0.00491 0.15410 -0.04809 0.10115 -0.04120 41 17 S 1S -0.00215 0.00000 -0.00288 0.00000 0.00000 42 1PX 0.49671 0.00001 0.01441 -0.00001 -0.00001 43 1PY -0.00040 -0.01027 -0.00001 -0.00649 0.00182 44 1PZ 0.57188 0.00001 0.03019 -0.00001 0.00000 45 1D 0 -0.29058 -0.00001 -0.01227 0.00000 0.00000 46 1D+1 0.03659 0.00000 0.00267 0.00000 0.00000 47 1D-1 0.00032 -0.00269 0.00002 -0.00308 -0.00046 48 1D+2 0.16403 0.00000 0.00192 0.00000 0.00000 49 1D-2 0.00004 -0.00136 0.00000 0.00239 0.00191 50 18 O 1S -0.18065 -0.00001 -0.00799 0.00000 0.00000 51 1PX -0.07620 0.00000 0.00047 0.00000 0.00000 52 1PY -0.00033 0.00356 -0.00001 0.00154 -0.00078 53 1PZ 0.33923 0.00001 0.01154 0.00000 -0.00001 54 19 O 1S 0.17991 0.00000 0.00640 0.00000 0.00000 55 1PX 0.34481 0.00001 0.01374 -0.00001 0.00000 56 1PY 0.00010 0.00150 0.00000 0.00288 0.00097 57 1PZ -0.03858 0.00000 -0.00096 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.16994 0.17580 0.18357 0.19662 0.19752 1 1 C 1S -0.17025 0.11272 0.26926 0.11849 0.24103 2 1PX -0.00620 0.12153 0.17252 0.02283 0.22641 3 1PY 0.22448 -0.02990 -0.12063 -0.19773 -0.13343 4 1PZ -0.00429 0.07736 0.07867 0.01267 0.10427 5 2 C 1S 0.31546 -0.27506 0.10423 -0.07051 0.08020 6 1PX -0.11636 0.34568 -0.15943 -0.10612 -0.15522 7 1PY 0.21897 -0.05422 0.08102 -0.06836 0.08410 8 1PZ -0.02553 0.09474 -0.05136 -0.07897 -0.04212 9 3 C 1S 0.31577 0.27482 0.10409 -0.07058 -0.08009 10 1PX -0.11672 -0.34561 -0.15931 -0.10590 0.15534 11 1PY -0.21903 -0.05387 -0.08089 0.06841 0.08392 12 1PZ -0.02584 -0.09482 -0.05144 -0.07882 0.04229 13 4 C 1S -0.17036 -0.11246 0.26934 0.11817 -0.24111 14 1PX -0.00634 -0.12141 0.17264 0.02268 -0.22651 15 1PY -0.22450 -0.02955 0.12054 0.19748 -0.13356 16 1PZ -0.00442 -0.07734 0.07881 0.01266 -0.10441 17 5 C 1S 0.15749 0.20289 -0.04225 -0.11949 0.39781 18 1PX -0.12784 -0.11904 0.35366 0.08599 -0.09502 19 1PY -0.09334 0.02644 0.03820 0.07283 -0.09685 20 1PZ -0.06107 -0.04750 0.17206 0.04033 -0.04427 21 6 C 1S 0.15730 -0.20306 -0.04211 -0.12007 -0.39761 22 1PX -0.12774 0.11933 0.35360 0.08605 0.09491 23 1PY 0.09355 0.02625 -0.03849 -0.07298 -0.09681 24 1PZ -0.06096 0.04764 0.17197 0.04031 0.04418 25 7 H 1S -0.09705 -0.06952 -0.09158 0.09926 -0.05858 26 8 H 1S -0.09697 0.06957 -0.09161 0.09928 0.05835 27 9 H 1S -0.04700 -0.04621 -0.30180 0.04173 -0.26647 28 10 H 1S -0.04695 0.04613 -0.30185 0.04214 0.26633 29 11 C 1S -0.20018 -0.20477 -0.04014 -0.06923 0.00443 30 1PX -0.22170 -0.31282 -0.19125 0.15851 0.17213 31 1PY -0.26123 -0.18506 -0.05478 -0.28347 0.06646 32 1PZ 0.00709 -0.11740 -0.11063 0.24022 0.09927 33 12 H 1S 0.12312 -0.06961 -0.14355 0.37746 0.15495 34 13 C 1S -0.20000 0.20499 -0.04026 -0.06919 -0.00442 35 1PX -0.22122 0.31288 -0.19138 0.15864 -0.17233 36 1PY 0.26116 -0.18557 0.05507 0.28347 0.06631 37 1PZ 0.00756 0.11704 -0.11055 0.24053 -0.09942 38 14 H 1S 0.12326 0.06935 -0.14351 0.37753 -0.15533 39 15 H 1S -0.14050 0.02189 -0.00208 -0.26076 -0.03951 40 16 H 1S -0.14049 -0.02173 -0.00205 -0.26045 0.03985 41 17 S 1S 0.00784 0.00000 0.00387 0.00289 0.00000 42 1PX 0.04014 -0.00001 0.00359 0.01737 -0.00001 43 1PY 0.00000 -0.01345 0.00001 0.00000 0.00172 44 1PZ -0.01009 0.00000 -0.00862 -0.00377 -0.00001 45 1D 0 -0.00642 0.00000 0.00068 -0.00455 0.00001 46 1D+1 0.01542 0.00000 0.00240 0.01281 -0.00001 47 1D-1 0.00001 -0.00385 0.00000 0.00000 0.00022 48 1D+2 0.00087 0.00000 -0.00185 0.00238 0.00000 49 1D-2 0.00000 0.00898 0.00000 -0.00001 -0.00265 50 18 O 1S -0.00148 0.00000 0.00145 -0.00100 0.00000 51 1PX -0.01284 0.00001 -0.00125 -0.00737 0.00000 52 1PY -0.00001 0.00443 0.00000 0.00000 0.00034 53 1PZ 0.00986 0.00000 -0.00032 0.00511 -0.00001 54 19 O 1S 0.00597 0.00000 0.00008 0.00072 0.00000 55 1PX 0.00075 0.00000 -0.00132 -0.00509 0.00000 56 1PY 0.00000 0.00694 0.00000 -0.00001 0.00007 57 1PZ 0.01418 0.00000 -0.00003 0.01051 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S 0.01544 -0.21954 -0.09687 -0.10844 0.17446 2 1PX 0.03865 0.13501 0.00458 -0.01374 0.20312 3 1PY 0.09053 -0.28303 -0.14859 0.11813 0.10089 4 1PZ 0.01049 0.06276 -0.00166 -0.00682 0.09850 5 2 C 1S -0.03503 0.12520 0.04653 0.01199 0.10098 6 1PX 0.05235 -0.00718 -0.06680 0.03419 -0.02904 7 1PY 0.14204 0.12588 0.08065 0.08560 0.08302 8 1PZ 0.07374 0.01480 -0.02613 0.02001 -0.00274 9 3 C 1S 0.03500 0.12519 0.04655 -0.01194 0.10057 10 1PX -0.05243 -0.00722 -0.06682 -0.03418 -0.02866 11 1PY 0.14216 -0.12578 -0.08061 0.08560 -0.08391 12 1PZ -0.07370 0.01470 -0.02621 -0.01994 -0.00257 13 4 C 1S -0.01529 -0.21954 -0.09683 0.10859 0.17272 14 1PX -0.03863 0.13509 0.00467 0.01393 0.20305 15 1PY 0.09059 0.28287 0.14855 0.11803 -0.09928 16 1PZ -0.01046 0.06291 -0.00156 0.00695 0.09845 17 5 C 1S -0.10937 -0.13537 0.04497 0.07827 -0.30802 18 1PX -0.08386 -0.04257 0.04697 0.32609 -0.08489 19 1PY -0.03301 0.06838 -0.04907 -0.10398 0.24690 20 1PZ -0.04403 -0.02113 0.02393 0.15797 -0.04261 21 6 C 1S 0.10936 -0.13544 0.04494 -0.07850 -0.30734 22 1PX 0.08394 -0.04258 0.04694 -0.32621 -0.08437 23 1PY -0.03308 -0.06833 0.04905 -0.10391 -0.24785 24 1PZ 0.04406 -0.02115 0.02393 -0.15804 -0.04244 25 7 H 1S -0.09851 0.42363 0.18730 -0.03864 -0.21062 26 8 H 1S 0.09844 0.42359 0.18723 0.03846 -0.20795 27 9 H 1S 0.14489 0.15610 -0.09310 -0.36932 0.37240 28 10 H 1S -0.14496 0.15613 -0.09304 0.36959 0.37182 29 11 C 1S -0.01104 0.07104 -0.37418 0.21589 -0.13643 30 1PX 0.12411 -0.16910 0.05376 -0.06352 -0.04490 31 1PY -0.32377 -0.05430 0.18504 -0.15568 0.04494 32 1PZ 0.23203 -0.10049 0.03632 -0.03114 -0.02202 33 12 H 1S 0.34980 -0.17783 0.23267 -0.16709 0.03654 34 13 C 1S 0.01080 0.07102 -0.37421 -0.21596 -0.13668 35 1PX -0.12414 -0.16924 0.05379 0.06348 -0.04475 36 1PY -0.32330 0.05433 -0.18503 -0.15574 -0.04441 37 1PZ -0.23208 -0.10052 0.03620 0.03097 -0.02175 38 14 H 1S -0.34936 -0.17804 0.23281 0.16713 0.03715 39 15 H 1S 0.33357 -0.10112 0.41322 0.27370 0.13886 40 16 H 1S -0.33362 -0.10128 0.41328 -0.27366 0.13908 41 17 S 1S 0.00000 0.00304 -0.00415 0.00000 0.00091 42 1PX 0.00000 0.00197 0.00992 0.00000 0.00625 43 1PY -0.00315 0.00001 -0.00002 0.00606 0.00001 44 1PZ -0.00001 -0.00791 0.01472 0.00002 0.00280 45 1D 0 -0.00001 -0.00013 0.00086 0.00000 -0.00030 46 1D+1 0.00001 0.00437 -0.00581 0.00000 0.00056 47 1D-1 -0.00974 0.00001 -0.00002 -0.00027 0.00001 48 1D+2 -0.00001 -0.00746 0.01508 0.00000 0.00345 49 1D-2 0.00667 0.00000 0.00001 -0.00181 -0.00001 50 18 O 1S 0.00000 0.00161 -0.00451 0.00000 -0.00142 51 1PX 0.00000 -0.00106 -0.00113 0.00000 -0.00074 52 1PY 0.00247 0.00000 0.00000 -0.00335 -0.00001 53 1PZ 0.00000 -0.00204 0.00944 0.00000 0.00413 54 19 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 55 1PX -0.00001 0.00111 -0.00051 0.00000 -0.00059 56 1PY 0.00392 0.00000 0.00000 -0.00520 -0.00001 57 1PZ 0.00001 -0.00054 0.00395 0.00000 0.00161 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22060 0.28955 0.29295 0.30124 1 1 C 1S 0.27924 0.11718 0.00123 0.00084 -0.00123 2 1PX -0.00222 0.02585 -0.00206 0.00037 0.00068 3 1PY 0.31586 -0.19620 -0.00045 -0.00023 0.00060 4 1PZ 0.00201 0.00941 -0.00120 0.00020 0.00130 5 2 C 1S 0.06915 -0.05591 -0.00445 0.00258 0.00107 6 1PX -0.06077 -0.17478 0.00184 -0.00492 0.00484 7 1PY -0.14510 0.09912 -0.00303 -0.00071 0.00201 8 1PZ -0.03934 -0.08888 -0.00173 0.00151 -0.00397 9 3 C 1S -0.06972 0.05589 -0.00444 -0.00259 0.00107 10 1PX 0.06089 0.17481 0.00184 0.00492 0.00485 11 1PY -0.14470 0.09900 0.00303 -0.00070 -0.00201 12 1PZ 0.03925 0.08900 -0.00172 -0.00151 -0.00398 13 4 C 1S -0.28033 -0.11719 0.00123 -0.00084 -0.00123 14 1PX 0.00121 -0.02596 -0.00206 -0.00037 0.00068 15 1PY 0.31652 -0.19619 0.00046 -0.00023 -0.00060 16 1PZ -0.00240 -0.00955 -0.00120 -0.00021 0.00130 17 5 C 1S -0.10684 0.04535 0.00048 0.00030 -0.00005 18 1PX -0.06764 -0.23718 -0.00003 -0.00046 -0.00021 19 1PY -0.18592 0.07890 -0.00046 -0.00025 0.00007 20 1PZ -0.03287 -0.11559 0.00047 -0.00012 -0.00015 21 6 C 1S 0.10863 -0.04533 0.00048 -0.00030 -0.00005 22 1PX 0.06803 0.23722 -0.00003 0.00046 -0.00021 23 1PY -0.18452 0.07873 0.00046 -0.00025 -0.00007 24 1PZ 0.03300 0.11562 0.00047 0.00012 -0.00015 25 7 H 1S -0.45777 0.07104 -0.00022 -0.00060 0.00030 26 8 H 1S 0.45911 -0.07104 -0.00022 0.00060 0.00030 27 9 H 1S 0.05143 0.18908 -0.00038 0.00002 0.00013 28 10 H 1S -0.05360 -0.18910 -0.00038 -0.00002 0.00013 29 11 C 1S 0.06221 0.32439 0.00652 0.01680 0.00767 30 1PX -0.03658 -0.06570 -0.00591 -0.02064 -0.00855 31 1PY 0.06327 -0.07710 0.01964 0.02106 -0.00396 32 1PZ -0.05561 -0.08740 0.00882 0.02270 0.00774 33 12 H 1S -0.11757 -0.29386 -0.00332 -0.00365 -0.00461 34 13 C 1S -0.06141 -0.32435 0.00653 -0.01677 0.00765 35 1PX 0.03687 0.06572 -0.00594 0.02063 -0.00852 36 1PY 0.06344 -0.07721 -0.01967 0.02104 0.00397 37 1PZ 0.05576 0.08730 0.00883 -0.02266 0.00771 38 14 H 1S 0.11733 0.29386 -0.00332 0.00364 -0.00461 39 15 H 1S -0.00586 0.25937 0.00702 -0.00065 -0.00535 40 16 H 1S 0.00506 -0.25941 0.00702 0.00065 -0.00536 41 17 S 1S 0.00000 0.00000 0.09610 0.00002 0.10052 42 1PX -0.00002 0.00000 -0.00785 0.00000 -0.06091 43 1PY 0.00441 0.01174 0.00001 -0.03911 -0.00005 44 1PZ 0.00000 0.00003 0.00186 -0.00003 0.05301 45 1D 0 0.00001 0.00000 0.02887 -0.00106 0.47304 46 1D+1 -0.00001 -0.00001 0.93844 0.00097 0.02376 47 1D-1 0.00487 0.00437 0.00039 -0.68781 -0.00158 48 1D+2 -0.00001 0.00000 -0.13082 -0.00092 0.83172 49 1D-2 -0.00383 -0.00709 -0.00105 0.71454 0.00020 50 18 O 1S 0.00000 0.00000 -0.05376 -0.00001 -0.06400 51 1PX 0.00000 0.00000 -0.07963 -0.00003 0.04723 52 1PY -0.00206 -0.00641 -0.00020 0.08158 -0.00012 53 1PZ -0.00001 0.00000 0.18701 0.00011 0.16235 54 19 O 1S 0.00000 0.00000 -0.05797 -0.00001 -0.06533 55 1PX 0.00000 0.00001 -0.20236 -0.00006 -0.15793 56 1PY -0.00286 -0.00922 -0.00010 0.06881 0.00001 57 1PZ -0.00001 -0.00001 0.04778 0.00007 -0.06916 56 57 V V Eigenvalues -- 0.30213 0.33743 1 1 C 1S -0.00024 0.00073 2 1PX -0.00003 -0.00015 3 1PY 0.00005 -0.00024 4 1PZ 0.00088 -0.00069 5 2 C 1S 0.00028 -0.00060 6 1PX 0.00108 -0.00254 7 1PY 0.00240 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00028 -0.00060 10 1PX -0.00109 -0.00254 11 1PY 0.00240 0.00130 12 1PZ 0.00321 0.00101 13 4 C 1S 0.00024 0.00073 14 1PX 0.00003 -0.00015 15 1PY 0.00005 0.00025 16 1PZ -0.00088 -0.00069 17 5 C 1S -0.00006 -0.00009 18 1PX 0.00013 0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00006 -0.00009 22 1PX -0.00013 0.00027 23 1PY -0.00009 -0.00003 24 1PZ 0.00011 -0.00007 25 7 H 1S 0.00006 -0.00026 26 8 H 1S -0.00006 -0.00026 27 9 H 1S 0.00000 -0.00005 28 10 H 1S 0.00000 -0.00005 29 11 C 1S 0.00145 0.00004 30 1PX 0.00466 0.00153 31 1PY -0.00064 -0.00145 32 1PZ 0.00250 0.00087 33 12 H 1S -0.00210 -0.00007 34 13 C 1S -0.00145 0.00004 35 1PX -0.00465 0.00153 36 1PY -0.00063 0.00145 37 1PZ -0.00249 0.00087 38 14 H 1S 0.00210 -0.00008 39 15 H 1S 0.00083 -0.00068 40 16 H 1S -0.00083 -0.00068 41 17 S 1S 0.00002 0.00307 42 1PX -0.00002 0.14528 43 1PY -0.00017 -0.00012 44 1PZ 0.00000 0.16711 45 1D 0 0.00117 0.79017 46 1D+1 0.00049 -0.08569 47 1D-1 0.70406 -0.00084 48 1D+2 0.00048 -0.44856 49 1D-2 0.67993 -0.00010 50 18 O 1S -0.00001 -0.10003 51 1PX 0.00003 0.12665 52 1PY -0.14246 -0.00015 53 1PZ -0.00011 0.18757 54 19 O 1S -0.00001 0.09604 55 1PX -0.00006 0.15994 56 1PY 0.14691 -0.00010 57 1PZ 0.00012 0.14823 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11069 2 1PX -0.00595 0.98470 3 1PY 0.06963 -0.00551 1.07192 4 1PZ 0.00071 -0.01958 -0.00461 1.00485 5 2 C 1S 0.27606 -0.37507 -0.24080 -0.20266 1.08973 6 1PX 0.36092 -0.32160 -0.27860 -0.32413 0.01975 7 1PY 0.21701 -0.27340 -0.07513 -0.14074 -0.00769 8 1PZ 0.20111 -0.35503 -0.15610 0.17904 -0.01252 9 3 C 1S -0.01023 0.01529 0.01950 0.01030 0.28035 10 1PX -0.00392 0.00687 -0.00840 0.00368 0.01800 11 1PY -0.01297 0.02296 0.02446 0.01376 0.47537 12 1PZ 0.00529 -0.00860 -0.01351 -0.00096 -0.03258 13 4 C 1S -0.02083 0.00141 0.01449 0.00004 -0.01022 14 1PX 0.00141 -0.07161 -0.00296 0.10612 0.01528 15 1PY -0.01449 0.00293 0.00792 -0.00150 -0.01952 16 1PZ 0.00002 0.10606 0.00159 -0.23768 0.01030 17 5 C 1S 0.00185 -0.00235 0.01294 -0.00130 -0.02514 18 1PX 0.00824 0.00697 0.00656 0.00219 0.00453 19 1PY -0.00488 -0.02141 0.02069 -0.00846 -0.01515 20 1PZ 0.00070 0.00657 0.00616 0.00741 0.01566 21 6 C 1S 0.31333 0.38421 -0.26737 0.18307 -0.00201 22 1PX -0.39817 -0.17871 0.29527 -0.51092 0.01730 23 1PY 0.24808 0.29301 -0.07378 0.13760 -0.00029 24 1PZ -0.19372 -0.51133 0.13709 0.63706 0.00981 25 7 H 1S 0.56942 -0.01380 0.79723 -0.00118 -0.01544 26 8 H 1S 0.00815 -0.00129 -0.00306 0.00018 0.04039 27 9 H 1S 0.03965 0.04222 -0.02950 0.01964 0.00624 28 10 H 1S -0.01937 -0.01059 0.01372 -0.00317 0.05083 29 11 C 1S 0.01940 -0.02805 -0.01742 -0.00334 -0.01354 30 1PX 0.03148 -0.02323 -0.02678 -0.05383 -0.00956 31 1PY 0.01341 -0.02640 -0.00882 0.01536 -0.02612 32 1PZ -0.00474 -0.01731 0.00469 0.05289 0.00332 33 12 H 1S 0.00395 -0.00382 -0.00412 -0.00421 -0.01353 34 13 C 1S -0.01885 0.01372 -0.00698 0.00859 0.31228 35 1PX -0.02539 0.01823 0.01515 0.01723 0.43246 36 1PY -0.01368 -0.00583 -0.00521 -0.00403 -0.24965 37 1PZ -0.01009 0.01439 0.00827 -0.00629 0.10413 38 14 H 1S 0.04778 -0.06166 -0.02702 -0.00879 -0.00779 39 15 H 1S -0.01807 0.01894 0.01236 0.00137 -0.00524 40 16 H 1S -0.00635 0.00952 0.00739 0.00217 0.05028 41 17 S 1S 0.00804 0.00825 -0.00737 -0.04699 -0.01456 42 1PX 0.00448 0.00373 -0.00233 -0.01879 0.01360 43 1PY 0.00626 0.00791 -0.00272 -0.03579 0.00699 44 1PZ -0.00560 -0.00300 0.00263 0.02125 0.00207 45 1D 0 -0.00001 -0.00237 0.00069 0.00643 0.00010 46 1D+1 -0.00253 -0.00371 0.00174 0.01540 0.00383 47 1D-1 -0.00152 -0.00115 0.00053 0.00603 -0.00133 48 1D+2 -0.00213 -0.00150 0.00227 0.01204 0.01007 49 1D-2 0.00095 0.00183 -0.00037 -0.00614 0.00312 50 18 O 1S 0.00025 -0.00017 0.00025 0.00034 0.00028 51 1PX 0.00072 0.00115 -0.00198 -0.00867 -0.01238 52 1PY -0.00341 -0.00463 0.00142 0.01916 -0.00417 53 1PZ 0.00305 0.00619 -0.00320 -0.02504 -0.00415 54 19 O 1S -0.00065 -0.00002 0.00074 0.00313 0.00628 55 1PX -0.00504 -0.00538 0.00415 0.02902 0.01531 56 1PY -0.00415 -0.00357 0.00211 0.01981 -0.00117 57 1PZ 0.00009 -0.00292 0.00118 0.00900 0.00890 6 7 8 9 10 6 1PX 0.94269 7 1PY 0.00490 0.95305 8 1PZ 0.00566 -0.00076 0.96334 9 3 C 1S 0.01785 -0.47535 -0.03302 1.08973 10 1PX 0.14524 -0.01552 -0.12171 0.01976 0.94267 11 1PY 0.01538 -0.64836 -0.03456 0.00769 -0.00490 12 1PZ -0.12162 0.03366 0.37729 -0.01252 0.00567 13 4 C 1S -0.00392 0.01297 0.00530 0.27606 0.36080 14 1PX 0.00686 -0.02294 -0.00862 -0.37493 -0.32123 15 1PY 0.00839 0.02447 0.01355 0.24112 0.27891 16 1PZ 0.00368 -0.01375 -0.00096 -0.20258 -0.32399 17 5 C 1S -0.01556 0.00496 -0.00908 -0.00201 -0.00047 18 1PX -0.02546 -0.00580 0.05900 0.01730 0.01559 19 1PY -0.01942 -0.01571 -0.01170 0.00027 0.00730 20 1PZ 0.05265 -0.01246 -0.11653 0.00982 -0.00241 21 6 C 1S -0.00047 -0.00201 -0.00401 -0.02514 -0.01555 22 1PX 0.01560 0.01982 0.00600 0.00452 -0.02546 23 1PY -0.00730 0.00565 -0.00396 0.01514 0.01939 24 1PZ -0.00240 0.00878 0.01456 0.01569 0.05270 25 7 H 1S -0.02231 -0.00119 -0.01323 0.04038 0.00110 26 8 H 1S 0.00108 -0.05943 -0.00656 -0.01544 -0.02231 27 9 H 1S 0.00530 -0.00060 0.00452 0.05083 0.05559 28 10 H 1S 0.05561 0.03308 0.03255 0.00624 0.00530 29 11 C 1S -0.00170 0.01525 0.01058 0.31225 -0.42881 30 1PX 0.00645 0.02866 -0.00536 0.43254 -0.24987 31 1PY -0.01952 0.02544 0.01094 0.24937 -0.38258 32 1PZ -0.00392 -0.00787 -0.00249 0.10445 -0.35254 33 12 H 1S -0.01203 0.01501 0.03083 -0.00778 0.02189 34 13 C 1S -0.42875 0.23852 -0.07954 -0.01354 -0.00171 35 1PX -0.24976 0.35939 -0.47722 -0.00955 0.00645 36 1PY 0.38299 -0.03798 -0.08159 0.02612 0.01954 37 1PZ -0.35200 0.01664 0.54631 0.00335 -0.00391 38 14 H 1S 0.02189 -0.01198 -0.02797 -0.01353 -0.01204 39 15 H 1S 0.01564 0.00999 -0.00209 0.05028 0.00451 40 16 H 1S 0.00448 -0.06752 -0.01676 -0.00524 0.01564 41 17 S 1S 0.07025 0.01808 -0.13246 -0.01456 0.07030 42 1PX -0.01578 -0.00384 -0.00978 0.01361 -0.01579 43 1PY -0.04478 -0.01231 0.08880 -0.00700 0.04486 44 1PZ -0.00686 -0.00326 0.02897 0.00206 -0.00680 45 1D 0 -0.00918 -0.00176 0.01906 0.00010 -0.00922 46 1D+1 -0.01701 -0.00490 0.03723 0.00382 -0.01700 47 1D-1 0.01282 0.00405 -0.02439 0.00131 -0.01277 48 1D+2 -0.02867 -0.00693 0.03665 0.01007 -0.02871 49 1D-2 -0.01696 -0.00287 0.02681 -0.00313 0.01700 50 18 O 1S -0.00681 -0.00135 0.01031 0.00028 -0.00681 51 1PX 0.02866 0.00494 -0.03414 -0.01239 0.02868 52 1PY 0.03517 0.00862 -0.06985 0.00418 -0.03531 53 1PZ 0.04190 0.01076 -0.07779 -0.00414 0.04186 54 19 O 1S -0.01371 -0.00273 0.01601 0.00628 -0.01371 55 1PX -0.04522 -0.00951 0.07094 0.01532 -0.04523 56 1PY 0.03333 0.00951 -0.06986 0.00117 -0.03336 57 1PZ -0.03392 -0.00856 0.04850 0.00890 -0.03399 11 12 13 14 15 11 1PY 0.95305 12 1PZ 0.00075 0.96330 13 4 C 1S -0.21731 0.20099 1.11069 14 1PX 0.27376 -0.35483 -0.00598 0.98471 15 1PY -0.07558 0.15613 -0.06963 0.00556 1.07192 16 1PZ 0.14071 0.17917 0.00066 -0.01958 0.00467 17 5 C 1S 0.00201 -0.00401 0.31333 0.38432 0.26707 18 1PX -0.01983 0.00598 -0.39827 -0.17889 -0.29490 19 1PY 0.00566 0.00396 -0.24777 -0.29264 -0.07333 20 1PZ -0.00880 0.01458 -0.19391 -0.51166 -0.13727 21 6 C 1S -0.00495 -0.00909 0.00185 -0.00236 -0.01294 22 1PX 0.00573 0.05900 0.00824 0.00698 -0.00655 23 1PY -0.01574 0.01173 0.00487 0.02141 0.02068 24 1PZ 0.01256 -0.11651 0.00070 0.00657 -0.00616 25 7 H 1S 0.05943 -0.00649 0.00815 -0.00129 0.00306 26 8 H 1S 0.00120 -0.01322 0.56942 -0.01420 -0.79722 27 9 H 1S -0.03313 0.03253 -0.01937 -0.01060 -0.01372 28 10 H 1S 0.00059 0.00452 0.03965 0.04222 0.02947 29 11 C 1S -0.23829 -0.07983 -0.01885 0.01372 0.00698 30 1PX -0.35889 -0.47767 -0.02538 0.01823 -0.01518 31 1PY -0.03778 0.08113 0.01369 0.00581 -0.00519 32 1PZ -0.01714 0.54611 -0.01008 0.01440 -0.00827 33 12 H 1S 0.01199 -0.02798 0.04777 -0.06164 0.02705 34 13 C 1S -0.01526 0.01057 0.01940 -0.02803 0.01744 35 1PX -0.02865 -0.00540 0.03149 -0.02321 0.02683 36 1PY 0.02544 -0.01094 -0.01341 0.02641 -0.00883 37 1PZ 0.00791 -0.00248 -0.00478 -0.01726 -0.00474 38 14 H 1S -0.01503 0.03082 0.00395 -0.00382 0.00413 39 15 H 1S 0.06754 -0.01671 -0.00635 0.00951 -0.00740 40 16 H 1S -0.00999 -0.00211 -0.01806 0.01892 -0.01236 41 17 S 1S -0.01799 -0.13249 0.00805 0.00826 0.00739 42 1PX 0.00385 -0.00976 0.00448 0.00374 0.00234 43 1PY -0.01226 -0.08895 -0.00625 -0.00790 -0.00274 44 1PZ 0.00322 0.02884 -0.00561 -0.00302 -0.00265 45 1D 0 0.00176 0.01913 -0.00001 -0.00236 -0.00070 46 1D+1 0.00487 0.03720 -0.00254 -0.00371 -0.00174 47 1D-1 0.00402 0.02431 0.00152 0.00116 0.00053 48 1D+2 0.00691 0.03669 -0.00213 -0.00150 -0.00228 49 1D-2 -0.00286 -0.02688 -0.00095 -0.00182 -0.00037 50 18 O 1S 0.00134 0.01031 0.00025 -0.00017 -0.00025 51 1PX -0.00491 -0.03414 0.00072 0.00115 0.00199 52 1PY 0.00860 0.07008 0.00341 0.00461 0.00142 53 1PZ -0.01069 -0.07768 0.00307 0.00620 0.00321 54 19 O 1S 0.00271 0.01601 -0.00065 -0.00002 -0.00074 55 1PX 0.00945 0.07092 -0.00505 -0.00539 -0.00417 56 1PY 0.00946 0.06991 0.00415 0.00357 0.00213 57 1PZ 0.00854 0.04861 0.00010 -0.00291 -0.00118 16 17 18 19 20 16 1PZ 1.00486 17 5 C 1S 0.18327 1.10810 18 1PX -0.51125 0.05934 1.03475 19 1PY -0.13781 -0.02676 -0.03378 0.99100 20 1PZ 0.63677 0.02843 0.02423 -0.01698 0.99165 21 6 C 1S -0.00130 0.26772 -0.00937 0.47847 -0.00508 22 1PX 0.00220 -0.00960 0.14207 -0.00112 -0.11340 23 1PY 0.00847 -0.47846 0.00080 -0.67067 0.00145 24 1PZ 0.00741 -0.00538 -0.11342 -0.00199 0.31946 25 7 H 1S 0.00018 0.04777 -0.00335 0.07319 0.00017 26 8 H 1S -0.00165 -0.01629 0.01335 0.00331 0.00676 27 9 H 1S -0.00318 0.57105 0.63443 -0.37268 0.30807 28 10 H 1S 0.01968 -0.01936 0.00214 -0.02298 0.00105 29 11 C 1S 0.00860 0.02301 -0.01512 -0.01547 -0.03754 30 1PX 0.01723 0.02772 -0.07460 -0.02151 0.07731 31 1PY 0.00402 0.00828 0.01709 -0.00611 -0.06644 32 1PZ -0.00630 0.00536 0.06734 -0.00291 -0.15306 33 12 H 1S -0.00878 -0.00635 0.00436 0.00362 0.01405 34 13 C 1S -0.00333 0.00420 0.00092 0.00004 -0.00617 35 1PX -0.05380 0.00627 -0.00357 0.00247 0.00633 36 1PY -0.01539 -0.00514 -0.00217 -0.00208 0.01044 37 1PZ 0.05287 0.00195 0.00009 0.00038 -0.00554 38 14 H 1S -0.00420 -0.00222 0.00726 -0.00271 -0.01306 39 15 H 1S 0.00217 -0.00125 -0.00192 0.00139 0.00724 40 16 H 1S 0.00136 0.00447 -0.00692 -0.00098 0.00053 41 17 S 1S -0.04698 -0.00060 -0.02922 -0.00068 0.06318 42 1PX -0.01879 0.00044 -0.00750 -0.00014 0.01380 43 1PY 0.03574 0.00094 -0.01981 -0.00105 0.03589 44 1PZ 0.02130 0.00040 0.00668 0.00000 -0.01487 45 1D 0 0.00641 -0.00010 0.00505 0.00018 -0.01028 46 1D+1 0.01541 0.00013 0.00881 0.00006 -0.01870 47 1D-1 -0.00606 -0.00027 0.00452 0.00023 -0.00838 48 1D+2 0.01203 0.00054 0.00686 0.00011 -0.01615 49 1D-2 0.00611 0.00013 -0.00471 -0.00014 0.00928 50 18 O 1S 0.00034 -0.00003 0.00207 0.00006 -0.00436 51 1PX -0.00866 -0.00046 -0.00680 -0.00018 0.01557 52 1PY -0.01910 -0.00069 0.01467 0.00059 -0.02746 53 1PZ -0.02507 -0.00010 -0.01804 -0.00037 0.03844 54 19 O 1S 0.00313 0.00032 0.00221 0.00002 -0.00570 55 1PX 0.02902 0.00099 0.01577 0.00010 -0.03577 56 1PY -0.01979 -0.00061 0.01445 0.00085 -0.02675 57 1PZ 0.00897 0.00017 0.00912 0.00023 -0.02010 21 22 23 24 25 21 6 C 1S 1.10810 22 1PX 0.05935 1.03479 23 1PY 0.02672 0.03375 0.99095 24 1PZ 0.02844 0.02424 0.01697 0.99169 25 7 H 1S -0.01629 0.01335 -0.00332 0.00676 0.84452 26 8 H 1S 0.04777 -0.00339 -0.07319 0.00014 0.01121 27 9 H 1S -0.01936 0.00215 0.02298 0.00107 -0.01292 28 10 H 1S 0.57105 0.63464 0.37218 0.30824 -0.01430 29 11 C 1S 0.00420 0.00092 -0.00003 -0.00617 -0.00701 30 1PX 0.00628 -0.00356 -0.00248 0.00632 -0.01042 31 1PY 0.00513 0.00217 -0.00207 -0.01043 -0.00586 32 1PZ 0.00196 0.00008 -0.00038 -0.00554 0.00195 33 12 H 1S -0.00222 0.00726 0.00271 -0.01306 -0.00253 34 13 C 1S 0.02301 -0.01511 0.01550 -0.03753 -0.01043 35 1PX 0.02772 -0.07456 0.02150 0.07729 -0.01274 36 1PY -0.00829 -0.01712 -0.00615 0.06655 0.00553 37 1PZ 0.00533 0.06734 0.00295 -0.15301 0.00575 38 14 H 1S -0.00635 0.00436 -0.00364 0.01405 0.00342 39 15 H 1S 0.00447 -0.00692 0.00098 0.00052 0.01781 40 16 H 1S -0.00125 -0.00192 -0.00139 0.00724 0.00889 41 17 S 1S -0.00059 -0.02920 0.00066 0.06316 -0.00319 42 1PX 0.00044 -0.00750 0.00014 0.01380 0.00050 43 1PY -0.00094 0.01977 -0.00104 -0.03582 0.00169 44 1PZ 0.00040 0.00671 0.00000 -0.01492 0.00022 45 1D 0 -0.00010 0.00503 -0.00018 -0.01025 0.00051 46 1D+1 0.00013 0.00882 -0.00006 -0.01871 0.00086 47 1D-1 0.00027 -0.00454 0.00023 0.00843 -0.00043 48 1D+2 0.00054 0.00685 -0.00011 -0.01613 0.00119 49 1D-2 -0.00013 0.00470 -0.00014 -0.00925 0.00036 50 18 O 1S -0.00003 0.00207 -0.00006 -0.00436 0.00039 51 1PX -0.00046 -0.00679 0.00017 0.01557 -0.00081 52 1PY 0.00069 -0.01461 0.00058 0.02735 -0.00075 53 1PZ -0.00010 -0.01806 0.00036 0.03848 -0.00214 54 19 O 1S 0.00032 0.00221 -0.00002 -0.00570 0.00048 55 1PX 0.00099 0.01577 -0.00009 -0.03578 0.00175 56 1PY 0.00061 -0.01444 0.00084 0.02673 -0.00096 57 1PZ 0.00017 0.00909 -0.00022 -0.02005 0.00164 26 27 28 29 30 26 8 H 1S 0.84451 27 9 H 1S -0.01430 0.84977 28 10 H 1S -0.01292 -0.01116 0.84977 29 11 C 1S -0.01044 -0.00722 0.00506 1.13338 30 1PX -0.01273 -0.01058 0.00820 -0.05873 1.05872 31 1PY -0.00554 -0.00356 0.00177 -0.02237 -0.03755 32 1PZ 0.00571 -0.00330 -0.00153 -0.00432 0.01727 33 12 H 1S 0.00342 0.01016 0.00078 0.55582 -0.51494 34 13 C 1S -0.00701 0.00506 -0.00722 -0.02740 0.02955 35 1PX -0.01042 0.00820 -0.01058 0.02955 -0.10365 36 1PY 0.00586 -0.00177 0.00357 0.02999 -0.06581 37 1PZ 0.00197 -0.00153 -0.00329 -0.03007 0.12682 38 14 H 1S -0.00253 0.00078 0.01016 0.00247 -0.00427 39 15 H 1S 0.00889 -0.00033 -0.00398 0.01074 -0.01282 40 16 H 1S 0.01781 -0.00398 -0.00033 0.54794 -0.06052 41 17 S 1S -0.00318 0.00226 0.00226 0.01965 -0.10288 42 1PX 0.00050 0.00054 0.00054 0.04653 -0.06859 43 1PY -0.00169 -0.00166 0.00167 -0.07761 0.14758 44 1PZ 0.00022 -0.00089 -0.00089 -0.04717 0.09071 45 1D 0 0.00051 -0.00017 -0.00017 0.00120 0.00522 46 1D+1 0.00086 -0.00054 -0.00054 -0.01414 0.04038 47 1D-1 0.00043 0.00033 -0.00033 0.01850 -0.03411 48 1D+2 0.00119 -0.00076 -0.00076 0.00043 0.01966 49 1D-2 -0.00036 -0.00019 0.00019 -0.01904 0.03005 50 18 O 1S 0.00039 -0.00005 -0.00005 0.00692 -0.00653 51 1PX -0.00080 0.00069 0.00069 -0.01724 0.00911 52 1PY 0.00075 0.00094 -0.00095 0.03521 -0.06267 53 1PZ -0.00213 0.00098 0.00097 0.00571 -0.04635 54 19 O 1S 0.00048 -0.00029 -0.00029 0.00244 0.00396 55 1PX 0.00175 -0.00153 -0.00153 -0.01716 0.05710 56 1PY 0.00095 0.00112 -0.00112 0.03864 -0.06328 57 1PZ 0.00164 -0.00035 -0.00035 0.02214 -0.00257 31 32 33 34 35 31 1PY 1.13178 32 1PZ -0.03946 1.08879 33 12 H 1S 0.28500 -0.54317 0.82429 34 13 C 1S -0.02997 -0.03010 0.00247 1.13337 35 1PX 0.06571 0.12682 -0.00428 -0.05871 1.05873 36 1PY 0.04657 0.09643 -0.01405 0.02240 0.03756 37 1PZ -0.09622 -0.22582 0.00303 -0.00429 0.01733 38 14 H 1S 0.01404 0.00304 0.03622 0.55583 -0.51524 39 15 H 1S 0.00984 0.00982 0.00040 0.54793 -0.06018 40 16 H 1S -0.78903 0.18913 0.01029 0.01074 -0.01282 41 17 S 1S 0.07504 0.17054 -0.02238 0.01963 -0.10283 42 1PX 0.07575 0.12137 0.00138 0.04650 -0.06857 43 1PY -0.09148 -0.17912 -0.03517 0.07761 -0.14766 44 1PZ -0.07779 -0.08679 -0.04017 -0.04704 0.09046 45 1D 0 -0.00119 -0.03463 0.02076 0.00116 0.00529 46 1D+1 -0.03362 -0.05685 0.00510 -0.01410 0.04032 47 1D-1 0.02357 0.03152 0.01394 -0.01849 0.03406 48 1D+2 -0.00081 -0.02284 0.00666 0.00041 0.01969 49 1D-2 -0.02434 -0.04094 -0.00676 0.01905 -0.03010 50 18 O 1S 0.00615 -0.00633 0.01324 0.00692 -0.00654 51 1PX -0.01471 -0.00458 -0.01699 -0.01723 0.00910 52 1PY 0.03785 0.07391 0.01855 -0.03520 0.06275 53 1PZ 0.03105 0.10277 -0.03153 0.00563 -0.04620 54 19 O 1S 0.00213 0.00408 0.00335 0.00244 0.00395 55 1PX -0.03391 -0.06272 0.01414 -0.01714 0.05706 56 1PY 0.03952 0.07028 0.01578 -0.03866 0.06331 57 1PZ 0.01062 -0.02366 0.01427 0.02209 -0.00249 36 37 38 39 40 36 1PY 1.13166 37 1PZ 0.03950 1.08883 38 14 H 1S -0.28426 -0.54328 0.82431 39 15 H 1S 0.78887 0.18994 0.01030 0.83412 40 16 H 1S -0.00985 0.00981 0.00040 0.00325 0.83411 41 17 S 1S -0.07516 0.17048 -0.02238 0.00855 0.00854 42 1PX -0.07582 0.12125 0.00139 0.00118 0.00118 43 1PY -0.09172 0.17914 0.03522 0.00878 -0.00882 44 1PZ 0.07769 -0.08643 -0.04013 0.00355 0.00353 45 1D 0 0.00128 -0.03471 0.02073 -0.00542 -0.00542 46 1D+1 0.03362 -0.05675 0.00511 0.00288 0.00289 47 1D-1 0.02359 -0.03137 -0.01401 0.00126 -0.00123 48 1D+2 0.00087 -0.02290 0.00665 -0.00529 -0.00530 49 1D-2 -0.02442 0.04099 0.00676 -0.00041 0.00040 50 18 O 1S -0.00615 -0.00633 0.01324 -0.00181 -0.00181 51 1PX 0.01470 -0.00454 -0.01700 0.00366 0.00365 52 1PY 0.03798 -0.07409 -0.01848 -0.00359 0.00360 53 1PZ -0.03106 0.10261 -0.03156 0.00286 0.00286 54 19 O 1S -0.00214 0.00407 0.00335 0.00022 0.00022 55 1PX 0.03394 -0.06267 0.01416 0.00223 0.00223 56 1PY 0.03960 -0.07025 -0.01578 -0.00300 0.00303 57 1PZ -0.01054 -0.02379 0.01425 -0.00523 -0.00523 41 42 43 44 45 41 17 S 1S 1.80180 42 1PX 0.17357 0.81607 43 1PY 0.00021 0.00008 0.75529 44 1PZ -0.15804 -0.06320 -0.00007 0.80756 45 1D 0 -0.05165 0.00868 -0.00006 0.11624 0.10730 46 1D+1 -0.13561 -0.07293 -0.00010 0.05060 0.06027 47 1D-1 0.00011 0.00007 0.03016 -0.00017 -0.00006 48 1D+2 -0.06572 -0.11429 -0.00001 0.03139 -0.01233 49 1D-2 0.00010 0.00003 -0.03299 -0.00006 -0.00001 50 18 O 1S 0.07165 0.08038 -0.00031 0.35345 0.09135 51 1PX -0.13810 0.44813 0.00026 -0.31165 -0.20550 52 1PY 0.00015 0.00014 0.62555 0.00107 0.00057 53 1PZ -0.19788 -0.19031 0.00110 -0.63379 -0.21238 54 19 O 1S 0.07021 -0.34380 0.00004 -0.12012 -0.00693 55 1PX 0.16752 -0.55731 0.00003 -0.30078 0.07040 56 1PY -0.00011 0.00015 0.61743 0.00016 0.00002 57 1PZ 0.16497 -0.42926 0.00013 0.36576 -0.27879 46 47 48 49 50 46 1D+1 0.20231 47 1D-1 -0.00012 0.05504 48 1D+2 0.08836 0.00001 0.06775 49 1D-2 -0.00011 0.03294 -0.00004 0.04652 50 18 O 1S 0.08088 -0.00015 0.02394 -0.00006 1.87481 51 1PX 0.23468 0.00016 0.16339 -0.00017 0.07796 52 1PY 0.00038 0.26985 0.00030 0.12258 -0.00021 53 1PZ -0.30885 0.00060 -0.09423 0.00035 0.24876 54 19 O 1S 0.09595 -0.00004 0.08113 -0.00005 0.04359 55 1PX 0.35669 -0.00018 0.18481 -0.00020 0.07827 56 1PY -0.00002 -0.15468 -0.00014 -0.25329 0.00009 57 1PZ -0.12367 0.00015 0.14202 -0.00006 -0.07546 51 52 53 54 55 51 1PX 1.66804 52 1PY 0.00011 1.63617 53 1PZ -0.12506 0.00014 1.46489 54 19 O 1S 0.08596 0.00008 -0.06968 1.87419 55 1PX 0.10802 0.00015 -0.08408 -0.23530 1.51513 56 1PY -0.00016 -0.27576 -0.00038 0.00005 0.00010 57 1PZ 0.25498 -0.00032 0.13333 -0.10818 -0.14686 56 57 56 1PY 1.64440 57 1PZ -0.00002 1.63915 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11069 2 1PX 0.00000 0.98470 3 1PY 0.00000 0.00000 1.07192 4 1PZ 0.00000 0.00000 0.00000 1.00485 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.94269 7 1PY 0.00000 0.95305 8 1PZ 0.00000 0.00000 0.96334 9 3 C 1S 0.00000 0.00000 0.00000 1.08973 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94267 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.95305 12 1PZ 0.00000 0.96330 13 4 C 1S 0.00000 0.00000 1.11069 14 1PX 0.00000 0.00000 0.00000 0.98471 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07192 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.00486 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03475 19 1PY 0.00000 0.00000 0.00000 0.99100 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99165 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.10810 22 1PX 0.00000 1.03479 23 1PY 0.00000 0.00000 0.99095 24 1PZ 0.00000 0.00000 0.00000 0.99169 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84452 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 0.84451 27 9 H 1S 0.00000 0.84977 28 10 H 1S 0.00000 0.00000 0.84977 29 11 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05872 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.13178 32 1PZ 0.00000 1.08879 33 12 H 1S 0.00000 0.00000 0.82429 34 13 C 1S 0.00000 0.00000 0.00000 1.13337 35 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.13166 37 1PZ 0.00000 1.08883 38 14 H 1S 0.00000 0.00000 0.82431 39 15 H 1S 0.00000 0.00000 0.00000 0.83412 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83411 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 1.80180 42 1PX 0.00000 0.81607 43 1PY 0.00000 0.00000 0.75529 44 1PZ 0.00000 0.00000 0.00000 0.80756 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10730 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 0.20231 47 1D-1 0.00000 0.05504 48 1D+2 0.00000 0.00000 0.06775 49 1D-2 0.00000 0.00000 0.00000 0.04652 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 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 1.66804 52 1PY 0.00000 1.63617 53 1PZ 0.00000 0.00000 1.46489 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51513 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 1.64440 57 1PZ 0.00000 1.63915 Gross orbital populations: 1 1 1 C 1S 1.11069 2 1PX 0.98470 3 1PY 1.07192 4 1PZ 1.00485 5 2 C 1S 1.08973 6 1PX 0.94269 7 1PY 0.95305 8 1PZ 0.96334 9 3 C 1S 1.08973 10 1PX 0.94267 11 1PY 0.95305 12 1PZ 0.96330 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00486 17 5 C 1S 1.10810 18 1PX 1.03475 19 1PY 0.99100 20 1PZ 0.99165 21 6 C 1S 1.10810 22 1PX 1.03479 23 1PY 0.99095 24 1PZ 0.99169 25 7 H 1S 0.84452 26 8 H 1S 0.84451 27 9 H 1S 0.84977 28 10 H 1S 0.84977 29 11 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13178 32 1PZ 1.08879 33 12 H 1S 0.82429 34 13 C 1S 1.13337 35 1PX 1.05873 36 1PY 1.13166 37 1PZ 1.08883 38 14 H 1S 0.82431 39 15 H 1S 0.83412 40 16 H 1S 0.83411 41 17 S 1S 1.80180 42 1PX 0.81607 43 1PY 0.75529 44 1PZ 0.80756 45 1D 0 0.10730 46 1D+1 0.20231 47 1D-1 0.05504 48 1D+2 0.06775 49 1D-2 0.04652 50 18 O 1S 1.87481 51 1PX 1.66804 52 1PY 1.63617 53 1PZ 1.46489 54 19 O 1S 1.87419 55 1PX 1.51513 56 1PY 1.64440 57 1PZ 1.63915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948815 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948760 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125525 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.844518 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844510 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412662 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412590 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824307 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834121 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834110 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659651 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643902 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672856 Mulliken charges: 1 1 C -0.172159 2 C 0.051185 3 C 0.051240 4 C -0.172177 5 C -0.125497 6 C -0.125525 7 H 0.155482 8 H 0.155490 9 H 0.150226 10 H 0.150227 11 C -0.412662 12 H 0.175705 13 C -0.412590 14 H 0.175693 15 H 0.165879 16 H 0.165890 17 S 1.340349 18 O -0.643902 19 O -0.672856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C 0.051185 3 C 0.051240 4 C -0.016687 5 C 0.024730 6 C 0.024702 11 C -0.071066 13 C -0.071018 17 S 1.340349 18 O -0.643902 19 O -0.672856 APT charges: 1 1 C -0.166427 2 C -0.082046 3 C -0.081919 4 C -0.166502 5 C -0.161534 6 C -0.161590 7 H 0.179009 8 H 0.179002 9 H 0.190462 10 H 0.190463 11 C -0.264826 12 H 0.123286 13 C -0.264596 14 H 0.123244 15 H 0.220281 16 H 0.220290 17 S 1.671462 18 O -0.792294 19 O -0.955828 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012582 2 C -0.082046 3 C -0.081919 4 C 0.012499 5 C 0.028928 6 C 0.028874 11 C 0.078751 13 C 0.078929 17 S 1.671462 18 O -0.792294 19 O -0.955828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2216 Y= 0.0025 Z= -1.9534 Tot= 3.7675 N-N= 3.377143585692D+02 E-N=-6.035275497758D+02 KE=-3.434134247217D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911285 2 O -1.109522 -1.101002 3 O -1.091791 -0.871296 4 O -1.031675 -1.024896 5 O -0.997332 -1.002866 6 O -0.910145 -0.910251 7 O -0.858973 -0.859479 8 O -0.782180 -0.777061 9 O -0.736733 -0.735605 10 O -0.731248 -0.607864 11 O -0.640870 -0.624418 12 O -0.619889 -0.575839 13 O -0.601197 -0.606869 14 O -0.554958 -0.472078 15 O -0.552545 -0.403007 16 O -0.541593 -0.426813 17 O -0.537174 -0.519996 18 O -0.532715 -0.426751 19 O -0.521924 -0.533829 20 O -0.512253 -0.481289 21 O -0.481912 -0.442144 22 O -0.466789 -0.448289 23 O -0.443618 -0.438849 24 O -0.435138 -0.269255 25 O -0.431656 -0.268677 26 O -0.415211 -0.381819 27 O -0.398902 -0.404881 28 O -0.329452 -0.297380 29 O -0.329422 -0.346883 30 V -0.054838 -0.293514 31 V -0.015580 -0.176826 32 V 0.016253 -0.263521 33 V 0.027785 -0.230589 34 V 0.046739 -0.097469 35 V 0.082056 -0.238586 36 V 0.102049 -0.037326 37 V 0.130769 -0.214238 38 V 0.134067 -0.206933 39 V 0.148559 -0.229276 40 V 0.159658 -0.195995 41 V 0.169939 -0.217928 42 V 0.175801 -0.197581 43 V 0.183569 -0.207584 44 V 0.196617 -0.235343 45 V 0.197520 -0.222741 46 V 0.201913 -0.240599 47 V 0.204243 -0.244157 48 V 0.208172 -0.268415 49 V 0.213881 -0.230422 50 V 0.215103 -0.230318 51 V 0.215320 -0.232411 52 V 0.220598 -0.224926 53 V 0.289546 -0.077375 54 V 0.292953 -0.123735 55 V 0.301237 -0.085606 56 V 0.302127 -0.106763 57 V 0.337432 -0.036241 Total kinetic energy from orbitals=-3.434134247217D+01 Exact polarizability: 160.778 0.000 107.374 19.761 0.002 61.759 Approx polarizability: 131.067 -0.015 83.334 27.285 -0.003 56.602 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 --- -486.6017 -2.2757 -1.8114 -0.1771 -0.0181 0.6720 Low frequencies --- 1.5676 73.6255 77.7317 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1975757 77.6924759 29.4703274 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 -- -486.6017 73.6255 77.7317 Red. masses -- 5.9703 7.6305 6.2031 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2096 3.4666 1.5957 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 4 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 7 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 8 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 13 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9416 149.9195 165.3590 Red. masses -- 6.5301 10.1532 4.0969 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4885 4.9917 16.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 4 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 7 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 8 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 9 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 13 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6201 241.4168 287.6534 Red. masses -- 5.2894 13.2124 3.8465 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2502 83.7966 24.9309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 4 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 7 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 8 1 -0.24 0.00 0.38 -0.09 0.04 -0.10 -0.12 -0.01 0.26 9 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 13 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 14 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2008 410.2070 442.5039 Red. masses -- 3.6331 2.5419 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4856 0.5061 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.07 4 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 8 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 12 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.17 0.21 0.03 0.03 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2614 486.3341 558.3634 Red. masses -- 2.9831 4.8319 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1003 0.3610 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 4 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 7 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 9 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 13 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2434 729.4067 741.2951 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0286 3.3429 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 2 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 5 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 7 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 8 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 9 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 10 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 12 1 -0.16 -0.06 0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 13 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 14 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 15 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 0.02 0.06 0.17 -0.18 0.10 0.38 -0.23 0.13 0.45 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0084 820.6265 859.5228 Red. masses -- 1.2593 5.6163 2.7379 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9832 2.3845 6.3414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 2 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 5 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 8 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 9 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 10 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 12 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 13 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 14 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 15 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3065 944.5304 955.8815 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1291 5.6576 7.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 4 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.04 6 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.12 8 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 10 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.02 -0.14 0.20 11 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 13 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 14 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.29 0.39 0.01 15 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 16 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 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 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6666 976.2003 985.6454 Red. masses -- 1.6690 2.9041 1.6946 Frc consts -- 0.9000 1.6306 0.9700 IR Inten -- 21.3390 194.9005 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 8 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 9 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 11 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 0.01 -0.01 0.01 12 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 13 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 14 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 15 1 0.18 0.05 -0.08 0.02 0.15 -0.39 0.06 0.00 0.02 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1387 1049.1164 1103.5282 Red. masses -- 1.7310 1.1966 1.8016 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3293 2.1906 3.3072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 4 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 7 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 8 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 9 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 11 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 12 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 13 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 14 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 15 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 16 1 -0.25 0.14 0.35 -0.29 0.11 0.31 0.04 0.01 0.03 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0185 1193.3636 1223.2079 Red. masses -- 1.3487 1.0583 17.7513 Frc consts -- 1.0786 0.8880 15.6488 IR Inten -- 11.2428 1.5622 220.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 2 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 -0.30 -0.05 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 0.24 0.51 0.12 0.26 0.57 0.13 -0.01 -0.02 0.01 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 13 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 14 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 15 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8168 1304.7071 1314.1242 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4117 56.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 4 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 7 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 8 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 9 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 13 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7775 1381.9543 1449.3377 Red. masses -- 2.0055 1.9511 6.6483 Frc consts -- 2.1688 2.1954 8.2281 IR Inten -- 0.1103 1.9036 28.9131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 2 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 4 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 5 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 7 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 8 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 9 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 10 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 11 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 12 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 13 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 14 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 15 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 16 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 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 -- 1532.4351 1640.6353 1652.0347 Red. masses -- 7.0157 9.5787 9.8629 Frc consts -- 9.7070 15.1908 15.8596 IR Inten -- 73.3459 3.5676 2.3322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 -0.29 0.21 -0.14 2 6 0.28 -0.26 0.09 0.43 -0.17 0.16 -0.14 0.06 -0.05 3 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 -0.14 -0.06 -0.05 4 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 -0.29 -0.21 -0.14 5 6 0.08 0.02 0.04 0.09 0.05 0.04 0.28 0.32 0.14 6 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 0.28 -0.32 0.14 7 1 0.24 0.04 0.09 0.09 -0.03 0.03 -0.04 0.18 -0.01 8 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 -0.04 -0.18 -0.01 9 1 0.10 0.08 0.04 0.00 -0.12 0.01 0.19 0.04 0.10 10 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 0.19 -0.04 0.10 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 0.13 0.07 0.05 12 1 -0.24 0.21 0.14 0.18 -0.11 0.07 0.08 -0.04 0.04 13 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 0.13 -0.07 0.05 14 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 0.08 0.04 0.04 15 1 -0.09 0.12 0.06 0.06 0.17 0.06 -0.01 -0.07 -0.03 16 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 -0.01 0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2990 2698.7355 2702.1362 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8931 4.6943 4.7117 IR Inten -- 0.4879 17.2417 90.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 8 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 9 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 12 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 13 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.41 15 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 0.07 0.36 -0.06 -0.07 -0.38 0.07 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 46 47 48 A A A Frequencies -- 2744.0391 2748.4242 2753.7152 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.4537 53.1762 59.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 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 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 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 49 50 51 A A A Frequencies -- 2761.0230 2761.6605 2770.5957 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 421.0446 249.3425 21.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 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 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 7 1 0.00 -0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 8 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 9 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 12 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 13 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 899.989812573.945822756.73147 X 0.99977 -0.00001 0.02126 Y 0.00001 1.00000 0.00011 Z -0.02126 -0.00011 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70116 0.65467 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55390 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.84 140.92 215.70 237.91 (Kelvin) 327.49 347.34 413.87 526.88 590.20 636.66 646.39 699.73 803.36 1019.00 1049.45 1066.56 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.53 1418.12 1474.94 1509.44 1587.73 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.22 1988.32 2085.27 2204.83 2360.51 2376.91 2488.07 3882.87 3887.77 3948.06 3954.36 3961.98 3972.49 3973.41 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188694D-43 -43.724242 -100.678787 Total V=0 0.613929D+17 16.788118 38.656071 Vib (Bot) 0.243659D-57 -57.613218 -132.659337 Vib (Bot) 1 0.279983D+01 0.447132 1.029559 Vib (Bot) 2 0.265033D+01 0.423301 0.974686 Vib (Bot) 3 0.209623D+01 0.321440 0.740143 Vib (Bot) 4 0.135255D+01 0.131154 0.301992 Vib (Bot) 5 0.122054D+01 0.086552 0.199293 Vib (Bot) 6 0.866191D+00 -0.062386 -0.143650 Vib (Bot) 7 0.811683D+00 -0.090613 -0.208645 Vib (Bot) 8 0.665653D+00 -0.176752 -0.406987 Vib (Bot) 9 0.498441D+00 -0.302386 -0.696269 Vib (Bot) 10 0.431233D+00 -0.365288 -0.841107 Vib (Bot) 11 0.389886D+00 -0.409062 -0.941901 Vib (Bot) 12 0.381938D+00 -0.418007 -0.962497 Vib (Bot) 13 0.342019D+00 -0.465950 -1.072889 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792760D+03 2.899142 6.675521 Vib (V=0) 1 0.334412D+01 0.524282 1.207205 Vib (V=0) 2 0.319709D+01 0.504754 1.162240 Vib (V=0) 3 0.265504D+01 0.424071 0.976460 Vib (V=0) 4 0.194201D+01 0.288251 0.663724 Vib (V=0) 5 0.181898D+01 0.259829 0.598278 Vib (V=0) 6 0.150014D+01 0.176133 0.405561 Vib (V=0) 7 0.145333D+01 0.162363 0.373854 Vib (V=0) 8 0.133252D+01 0.124675 0.287074 Vib (V=0) 9 0.120601D+01 0.081349 0.187314 Vib (V=0) 10 0.116027D+01 0.064561 0.148656 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112919D+01 0.052766 0.121498 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904612D+06 5.956462 13.715261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000786 0.000002564 0.000002467 2 6 0.000007213 0.000003637 -0.000010396 3 6 -0.000015382 -0.000003144 -0.000011403 4 6 0.000003747 -0.000005138 0.000000451 5 6 0.000003643 -0.000006675 0.000002770 6 6 0.000003403 0.000007650 0.000001082 7 1 -0.000001092 0.000000781 0.000004466 8 1 0.000000285 -0.000001031 0.000000976 9 1 0.000000518 -0.000000902 -0.000000621 10 1 0.000000450 0.000000898 -0.000000661 11 6 0.000008071 0.000005333 0.000002413 12 1 -0.000000167 -0.000003505 0.000001486 13 6 -0.000001608 0.000004886 -0.000002534 14 1 0.000001378 -0.000005456 -0.000002263 15 1 0.000001442 0.000001190 0.000001768 16 1 -0.000000586 -0.000001930 -0.000002956 17 16 -0.000002151 -0.000006880 0.000009794 18 8 -0.000003800 0.000003534 0.000004624 19 8 -0.000004578 0.000004189 -0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015382 RMS 0.000004602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009972 RMS 0.000002843 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 --- -0.04196 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05698 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31690 0.35720 0.39206 0.42880 Eigenvalues --- 0.49760 0.52289 0.57016 0.60773 0.63734 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D16 D13 1 0.56794 0.56789 -0.24229 0.24228 0.19989 D26 A31 A29 A23 R7 1 -0.19987 -0.12034 -0.10384 -0.10379 -0.09789 Angle between quadratic step and forces= 64.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026828 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R2 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R5 2.59699 0.00000 0.00000 0.00003 0.00003 2.59703 R6 2.75388 0.00001 0.00000 0.00002 0.00002 2.75391 R7 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R8 2.56041 0.00001 0.00000 0.00001 0.00001 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47462 0.00001 0.00000 0.00022 0.00022 4.47484 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47521 0.00001 0.00000 -0.00037 -0.00037 4.47484 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A3 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A6 2.09120 -0.00001 0.00000 -0.00006 -0.00006 2.09115 A7 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A8 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A9 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A10 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A15 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A16 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A17 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A18 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A19 2.16685 0.00000 0.00000 0.00005 0.00005 2.16689 A20 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A21 1.59435 0.00001 0.00000 0.00006 0.00006 1.59440 A22 1.95097 0.00000 0.00000 -0.00006 -0.00006 1.95092 A23 1.44630 0.00000 0.00000 -0.00015 -0.00015 1.44614 A24 1.97774 0.00000 0.00000 0.00014 0.00014 1.97789 A25 2.16701 0.00000 0.00000 -0.00012 -0.00012 2.16689 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.59429 0.00001 0.00000 0.00011 0.00011 1.59440 A28 1.95085 0.00000 0.00000 0.00006 0.00006 1.95092 A29 1.44595 0.00000 0.00000 0.00019 0.00019 1.44614 A30 1.97807 0.00000 0.00000 -0.00018 -0.00018 1.97789 A31 1.27899 -0.00001 0.00000 0.00000 0.00000 1.27900 A32 1.98215 0.00001 0.00000 0.00026 0.00026 1.98242 A33 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A34 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A35 1.86958 0.00000 0.00000 -0.00018 -0.00018 1.86940 A36 2.24426 0.00000 0.00000 -0.00007 -0.00007 2.24419 D1 0.02504 0.00000 0.00000 0.00030 0.00030 0.02534 D2 2.98467 0.00000 0.00000 0.00016 0.00016 2.98483 D3 -3.13376 0.00000 0.00000 0.00035 0.00035 -3.13341 D4 -0.17413 0.00000 0.00000 0.00021 0.00021 -0.17392 D5 -0.02590 0.00000 0.00000 -0.00010 -0.00010 -0.02600 D6 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D7 3.13364 0.00000 0.00000 -0.00015 -0.00015 3.13348 D8 -0.00290 0.00000 0.00000 -0.00012 -0.00012 -0.00302 D9 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D10 2.96279 0.00000 0.00000 -0.00035 -0.00035 2.96244 D11 -2.96226 0.00000 0.00000 -0.00018 -0.00018 -2.96244 D12 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D13 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D14 -0.09476 0.00000 0.00000 0.00013 0.00013 -0.09463 D15 -2.16325 0.00000 0.00000 0.00028 0.00028 -2.16298 D16 -0.64273 0.00000 0.00000 -0.00018 -0.00018 -0.64290 D17 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D18 0.79308 0.00000 0.00000 0.00014 0.00014 0.79322 D19 -0.02548 0.00000 0.00000 0.00013 0.00013 -0.02534 D20 3.13328 0.00000 0.00000 0.00013 0.00013 3.13341 D21 -2.98500 0.00000 0.00000 0.00017 0.00017 -2.98483 D22 0.17376 0.00000 0.00000 0.00016 0.00016 0.17392 D23 0.64279 0.00000 0.00000 0.00011 0.00011 0.64290 D24 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D25 -0.79349 0.00000 0.00000 0.00026 0.00026 -0.79322 D26 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D27 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D28 2.16275 0.00000 0.00000 0.00023 0.00023 2.16298 D29 0.02592 0.00000 0.00000 0.00008 0.00008 0.02600 D30 -3.12073 0.00000 0.00000 0.00005 0.00005 -3.12068 D31 -3.13357 0.00000 0.00000 0.00008 0.00008 -3.13348 D32 0.00296 0.00000 0.00000 0.00006 0.00006 0.00302 D33 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D34 3.13682 0.00000 0.00000 -0.00013 -0.00013 3.13670 D35 -3.13662 0.00000 0.00000 -0.00008 -0.00008 -3.13670 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 0.87983 0.00000 0.00000 -0.00010 -0.00010 0.87973 D38 -1.02169 0.00000 0.00000 -0.00007 -0.00007 -1.02176 D39 2.68181 0.00000 0.00000 -0.00030 -0.00030 2.68151 D40 -1.28893 0.00000 0.00000 -0.00015 -0.00015 -1.28909 D41 3.09273 0.00000 0.00000 -0.00012 -0.00012 3.09261 D42 0.51304 0.00000 0.00000 -0.00035 -0.00035 0.51270 D43 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D44 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D45 -1.41884 0.00000 0.00000 -0.00023 -0.00023 -1.41907 D46 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D47 1.02145 0.00000 0.00000 0.00030 0.00030 1.02176 D48 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D49 1.28922 0.00000 0.00000 -0.00013 -0.00013 1.28909 D50 -3.09277 0.00000 0.00000 0.00016 0.00016 -3.09261 D51 -0.51251 0.00000 0.00000 -0.00019 -0.00019 -0.51270 D52 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D53 -1.16114 0.00000 0.00000 0.00030 0.00030 -1.16084 D54 1.41911 0.00000 0.00000 -0.00004 -0.00004 1.41907 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-9.263599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,16) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3679 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,15) 1.084 -DE/DX = 0.0 ! ! R18 R(13,17) 2.3682 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1421 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.381 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9785 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.8129 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3822 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4118 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1427 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.438 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6237 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7813 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5946 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6236 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7812 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.1511 -DE/DX = 0.0 ! ! A20 A(3,11,16) 121.1929 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3494 -DE/DX = 0.0 ! ! A22 A(12,11,16) 111.7824 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8667 -DE/DX = 0.0 ! ! A24 A(16,11,17) 113.3163 -DE/DX = 0.0 ! ! A25 A(2,13,14) 124.1607 -DE/DX = 0.0 ! ! A26 A(2,13,15) 121.1924 -DE/DX = 0.0 ! ! A27 A(2,13,17) 91.346 -DE/DX = 0.0 ! ! A28 A(14,13,15) 111.7756 -DE/DX = 0.0 ! ! A29 A(14,13,17) 82.847 -DE/DX = 0.0 ! ! A30 A(15,13,17) 113.3351 -DE/DX = 0.0 ! ! A31 A(11,17,13) 73.281 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5691 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.1083 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.5836 -DE/DX = 0.0 ! ! A35 A(13,17,19) 107.1193 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4348 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 171.0089 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5511 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) -9.977 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4842 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.8057 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5441 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1661 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0179 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7554 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -169.725 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) 0.0125 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 153.789 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -5.4294 -DE/DX = 0.0 ! ! D15 D(1,2,13,17) -123.9453 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -36.8256 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 163.956 -DE/DX = 0.0 ! ! D18 D(3,2,13,17) 45.4401 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.4596 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5236 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.0277 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9555 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8291 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -163.959 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4634 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.791 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) 5.421 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9165 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4854 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.8049 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5401 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1697 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0056 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7266 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7151 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.006 -DE/DX = 0.0 ! ! D37 D(3,11,17,13) 50.4106 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -58.5385 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 153.6565 -DE/DX = 0.0 ! ! D40 D(12,11,17,13) -73.8505 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 177.2003 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 29.3953 -DE/DX = 0.0 ! ! D43 D(16,11,17,13) 175.4604 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 66.5113 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -81.2937 -DE/DX = 0.0 ! ! D46 D(2,13,17,11) -50.4056 -DE/DX = 0.0 ! ! D47 D(2,13,17,18) 58.5251 -DE/DX = 0.0 ! ! D48 D(2,13,17,19) -153.6371 -DE/DX = 0.0 ! ! D49 D(14,13,17,11) 73.8668 -DE/DX = 0.0 ! ! D50 D(14,13,17,18) -177.2026 -DE/DX = 0.0 ! ! D51 D(14,13,17,19) -29.3647 -DE/DX = 0.0 ! ! D52 D(15,13,17,11) -175.4592 -DE/DX = 0.0 ! ! D53 D(15,13,17,18) -66.5286 -DE/DX = 0.0 ! ! D54 D(15,13,17,19) 81.3093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex 3cheleTS||0,1|C,1.9912310016,1.3988525291,0.1192252608|C,0.8043496491, 0.7437093184,-0.4154252881|C,0.7908456948,-0.7152557009,-0.464331177|C ,1.9648837621,-1.4266076576,0.0248659303|C,3.0523493167,-0.7621065145, 0.4849016234|C,3.0658637512,0.6850009963,0.5331747309|H,1.9837409284,2 .4880823413,0.1563947289|H,1.9370236144,-2.5155660315,-0.0105671813|H, 3.9393104659,-1.2901547634,0.8335415753|H,3.9623439292,1.1720049982,0. 9155824131|C,-0.3762489834,-1.3782344661,-0.7593391499|H,-1.1131358221 ,-1.0262008787,-1.4750478401|C,-0.3500966607,1.4464837255,-0.664382939 4|H,-1.0932170468,1.1570281145,-1.4013493135|H,-0.4417147919,2.4911175 953,-0.3897726917|H,-0.4874523381,-2.437039863,-0.5553242434|S,-1.5995 974088,-0.0031732551,0.7304322732|O,-1.1242242921,-0.0530048263,2.0717 443293|O,-2.9468987694,0.0246823383,0.2649869592||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0040017|RMSD=7.296e-010|RMSF=4.602e-006|ZeroPoint= 0.131558|Thermal=0.1419987|Dipole=1.2161079,0.0179789,-0.8472587|Dipol eDeriv=0.0520151,0.1087245,-0.0573358,0.0033784,-0.3116474,-0.0161301, 0.1037432,0.0967653,-0.2396474,-0.2639401,-0.0840426,0.2668418,0.59826 64,-0.074732,-0.1695052,-0.0335475,0.014407,0.0925332,-0.273428,0.0696 364,0.275059,-0.5910144,-0.0744468,0.1529092,-0.073656,-0.0248096,0.10 21191,0.0495975,-0.1113962,-0.0644481,-0.0169111,-0.3037028,0.0129179, 0.1011521,-0.1031038,-0.245402,-0.3795456,-0.016634,-0.0007817,-0.2267 958,0.0076548,0.063914,-0.091784,0.0262882,-0.1127117,-0.3748184,0.023 8738,-0.0005476,0.2396909,0.0082346,-0.0556472,-0.0766405,-0.0164462,- 0.1181848,0.0853737,0.0237393,-0.0258692,0.0408018,0.3087999,-0.011107 6,-0.027738,0.0115547,0.1428522,0.0842922,-0.017787,-0.0269424,-0.0346 751,0.309136,0.022681,-0.030374,0.0000571,0.1435775,0.295591,-0.043043 6,0.0302179,-0.141011,0.111953,-0.0375833,0.0553812,-0.0178563,0.16384 24,0.2988934,0.0374149,0.0335596,0.1334635,0.10526,0.0331801,0.0648022 ,0.0129348,0.1672361,0.0411564,-0.206019,-0.3084372,-0.1682473,-0.4685 72,0.0686066,-0.1811323,0.0506182,-0.367061,0.136006,0.120754,0.102266 1,0.0168893,0.0301954,-0.0376552,0.1237892,0.0621835,0.2036561,0.04864 68,0.2165615,-0.2957313,0.1705089,-0.4674351,-0.069546,-0.1708464,-0.0 5382,-0.3750001,0.133246,-0.1293181,0.0944858,-0.0271142,0.0354822,0.0 244463,0.1210625,-0.0758472,0.2010039,0.1399774,-0.0540111,-0.0153089, -0.0388403,0.3519716,-0.0445072,-0.0481218,0.1041404,0.1688948,0.14184 22,0.0588336,-0.0105994,0.046002,0.3532603,0.0572014,-0.047152,-0.0907 816,0.1657682,1.9201311,-0.0074695,0.0747282,-0.0102207,1.3745779,-0.0 127722,0.1789206,-0.0137877,1.7196761,-0.544966,0.0028637,-0.108214,-0 .0133842,-0.6417017,0.0198091,0.3617219,0.0155534,-1.1902133,-1.590193 9,0.0073236,0.0369584,0.0192192,-0.6543635,-0.0012056,-0.3294583,0.001 9454,-0.6229272|Polar=162.8777794,-0.9441693,107.3338555,13.306027,1.4 576088,59.6986979|HyperPolar=431.5841658,5.47463,70.6216041,-1.5398109 ,-238.8007623,-1.6447365,-3.65079,183.834349,4.0649922,-176.84396|PG=C 01 [X(C8H8O2S1)]|NImag=1||0.65603953,-0.11998494,0.60113689,0.20616414 ,-0.02902883,0.22063413,-0.16585750,-0.09195781,-0.04150217,0.67906625 ,-0.08677042,-0.11232604,-0.04383830,-0.06053645,0.61904191,-0.0509491 6,-0.04333494,-0.08919866,0.16394742,0.01859624,0.21502349,0.02077129, -0.02550861,0.00554204,-0.09375073,0.03587043,-0.01201904,0.68100296,- 0.02057723,-0.03075835,-0.00644372,-0.03752305,-0.23048927,-0.01602902 ,0.04825163,0.61788188,0.00526466,-0.01292277,0.00684531,-0.01429106,0 .00570055,-0.07286168,0.16756304,0.00541282,0.21422367,-0.03088268,0.0 0255491,-0.01295694,0.02160244,0.01919046,0.00679781,-0.16245254,0.090 82787,-0.04422808,0.66020026,-0.00123062,-0.00655359,-0.00058186,0.024 09260,-0.03270400,0.01019041,0.09537983,-0.12149006,0.04220228,0.10479 090,0.59165891,-0.01307428,0.00077965,-0.00587137,0.00730147,0.0036978 3,0.00795506,-0.03445765,0.04252726,-0.08345874,0.21445596,0.05001603, 0.22596297,0.01474452,0.02696531,0.00482158,-0.01770079,0.00235693,-0. 00524551,-0.06759592,-0.00135034,-0.02832044,-0.34925182,-0.19306132,- 0.12238096,0.64350359,0.06455350,-0.04909768,0.02508314,-0.02729175,0. 00052112,-0.00903955,-0.03266186,0.01168341,-0.01164641,-0.13706961,-0 .17837061,-0.05743277,0.09711326,0.61465016,0.00484711,0.00941701,0.00 861682,-0.00578877,0.00072568,-0.00565262,-0.03122407,0.00037911,-0.00 658333,-0.12119381,-0.08162240,-0.11070220,0.20883375,0.05307563,0.224 86560,-0.34290918,0.20374524,-0.10807438,-0.06689941,0.00468645,-0.027 87364,-0.01722355,-0.00168100,-0.00521198,0.01301114,-0.02834602,0.002 47311,-0.07132430,-0.03242479,-0.00260645,0.63964731,0.14778677,-0.193 81997,0.05423793,0.03612760,0.01011584,0.01329853,0.02794135,-0.000544 35,0.00950660,-0.06586081,-0.04480886,-0.02878412,0.02891669,-0.264862 38,0.00545169,-0.11120035,0.62412285,-0.11017265,0.07842914,-0.1016006 2,-0.02890869,0.00132379,-0.00570839,-0.00395378,-0.00027729,-0.005067 16,0.00028235,-0.01309463,0.00606328,-0.00078341,-0.01854990,-0.068227 29,0.20106584,-0.03036718,0.21925208,-0.03480576,0.00064066,0.00281827 ,-0.00563370,-0.02604508,-0.00619253,-0.00193848,-0.00039453,-0.001801 45,0.00015522,-0.00008150,0.00009856,-0.00085521,0.00113362,-0.0036348 8,-0.00485275,0.02770095,-0.00354066,0.05092805,0.00069791,-0.21854697 ,-0.00620284,-0.01338844,-0.02309333,-0.00684482,-0.00104225,0.0004197 5,-0.00070092,0.00012955,0.00054344,0.00014876,0.00147088,-0.00062723, 0.00023916,0.01469462,-0.02979243,0.00484701,-0.00276029,0.27141874,0. 00316396,-0.00609859,-0.04043689,-0.00644604,-0.01114146,0.00357577,-0 .00142453,-0.00111036,0.00129724,-0.00028046,0.00015005,-0.00013194,-0 .00337143,0.00056703,0.00658161,-0.00402845,0.00968939,0.00493368,0.01 148792,0.00814558,0.02758338,0.00015536,0.00008217,0.00010195,-0.00190 922,0.00055560,-0.00175772,-0.00489595,0.02604512,-0.00434497,-0.03489 810,-0.00426230,0.00265986,-0.00564722,-0.02784056,-0.00550531,-0.0008 9884,-0.00088193,-0.00371131,-0.00013456,0.00002491,0.00033232,0.05109 078,-0.00010280,0.00056089,-0.00010411,0.00117616,0.00027161,0.0006668 3,0.01343103,-0.02491524,0.00506761,-0.00434207,-0.21847728,-0.0057349 0,-0.01482760,-0.02788340,-0.00698170,-0.00123689,-0.00050160,-0.00064 461,-0.00004892,-0.00023856,-0.00000649,0.00610967,0.27126852,-0.00029 242,-0.00009824,-0.00014954,-0.00132913,0.00106876,0.00141653,-0.00535 622,0.00937779,0.00465910,0.00299540,-0.00584526,-0.04041425,-0.005214 31,-0.01182122,0.00381911,-0.00347626,-0.00097968,0.00649965,0.0003301 2,0.00003768,-0.00079905,0.01178456,0.00790791,0.02757087,0.00029819,- 0.00041790,-0.00075291,0.00031518,-0.00050491,0.00015348,-0.00045727,- 0.00038210,-0.00352322,-0.03576980,0.00440113,-0.01677981,-0.15768527, 0.07313483,-0.04533528,-0.00118224,0.01035748,-0.00293749,0.00001074,0 .00006942,0.00017488,-0.00061679,-0.00070431,0.00065624,0.19512382,-0. 00049593,-0.00305229,-0.00036586,-0.00013980,0.00023611,-0.00010747,-0 .00111627,-0.00116879,-0.00052463,-0.00865304,0.00739687,-0.00359532,0 .07299403,-0.07748890,0.02890811,0.02343361,-0.02965574,0.00859109,0.0 0039416,-0.00025139,0.00015613,-0.00081576,0.00057766,-0.00025639,-0.0 8562030,0.10378969,-0.00063963,-0.00037602,0.00167939,0.00004962,0.000 19409,0.00011928,-0.00377861,-0.00082707,0.00655909,-0.01730746,0.0018 2366,-0.00115573,-0.04512854,0.02897564,-0.05996978,-0.00261998,0.0032 5492,0.00586608,0.00019142,0.00002537,-0.00034609,0.00067576,-0.000188 38,-0.00200885,0.06797936,-0.03276889,0.05004586,-0.03565888,-0.002473 39,-0.01693066,-0.00042511,0.00060168,-0.00348398,0.00032710,0.0004914 5,0.00018892,0.00031465,0.00040374,-0.00072136,-0.00181948,-0.01064402 ,-0.00381912,-0.16033567,-0.06835501,-0.05058632,-0.00058867,0.0006803 5,0.00070854,0.00000175,-0.00008548,0.00016679,0.00067646,0.00025145,0 .00034277,0.19821573,0.01059029,0.00710456,0.00446553,0.00135078,-0.00 126088,0.00006883,0.00013455,0.00022945,0.00011210,0.00047409,-0.00309 821,0.00006125,-0.02371653,-0.02807877,-0.01081418,-0.06822734,-0.0709 8415,-0.02882596,0.00079024,0.00050956,0.00041264,-0.00041052,-0.00023 056,-0.00015220,-0.00029921,-0.00068275,-0.00014283,0.07907888,0.09620 842,-0.01668620,-0.00095019,-0.00097530,-0.00368487,0.00037513,0.00661 965,0.00005477,-0.00018691,0.00011368,-0.00060249,0.00006943,0.0017088 7,-0.00427439,-0.00547963,0.00492610,-0.05037307,-0.02889561,-0.063823 70,0.00073414,0.00034411,-0.00196894,0.00016421,-0.00002125,-0.0003578 7,0.00032667,0.00009104,-0.00000041,0.07409043,0.03461605,0.05453554,- 0.01814981,-0.00040997,-0.01136394,0.03888428,-0.07939410,0.01073882,- 0.29212262,-0.11793891,-0.06213515,-0.07740471,0.00002819,-0.03644129, 0.01127573,0.02615113,0.00458454,0.00958018,-0.02146886,0.00268812,0.0 0001471,0.00002885,0.00023714,-0.00139875,0.00066155,0.00007375,-0.000 39923,-0.00035058,0.00018497,-0.00035169,-0.00009670,0.00024814,0.4967 5545,0.00090529,-0.00301363,-0.00031550,-0.03098920,-0.03483657,-0.008 46573,-0.18314288,-0.16654575,-0.03869616,0.00311613,0.00922082,-0.000 93833,0.00215210,-0.00049789,0.00069440,-0.00044758,0.00006800,-0.0002 9723,-0.00061444,-0.00018265,-0.00012581,0.00064767,-0.00068673,0.0005 8732,0.00014396,0.00009453,0.00028702,0.00017260,0.00016464,0.00015719 ,0.18362910,0.48327382,0.00530272,0.00029682,0.00582788,-0.01814740,0. 01142396,0.00203582,-0.10894791,-0.06078228,-0.08391197,-0.01411679,-0 .00353278,0.00381091,-0.00466904,-0.00502883,-0.00020691,-0.00277426,0 .00621175,-0.00073173,0.00013621,0.00020999,-0.00019761,-0.00015243,-0 .00008264,-0.00077541,0.00014898,-0.00025387,-0.00048507,0.00029105,0. 00006442,-0.00031940,0.22105181,-0.03511907,0.22380910,0.00150205,0.00 028882,0.00092284,-0.00473776,0.00355333,-0.00003375,-0.03678268,-0.00 345961,-0.02224873,0.00162450,-0.00171093,-0.00200620,-0.00123460,-0.0 0174575,-0.00041287,-0.00075740,0.00160968,-0.00032180,0.00000080,-0.0 0003857,0.00004216,0.00008684,-0.00010295,-0.00000177,-0.00023235,0.00 000845,0.00017415,0.00002057,-0.00001036,-0.00002647,-0.10925410,0.040 29324,-0.08469537,0.14412238,-0.00099371,-0.00006659,-0.00026640,0.001 93648,-0.00314368,-0.00045141,-0.00525297,0.00977271,-0.00568611,-0.00 311782,-0.00047304,0.00069935,0.00028402,0.00153722,0.00024239,0.00064 503,-0.00092204,0.00025394,0.00005694,0.00003921,-0.00002330,0.0000228 7,0.00000517,-0.00000287,0.00011320,-0.00006111,-0.00017430,-0.0000601 9,-0.00003351,-0.00003798,0.03570041,-0.05254197,0.04308044,-0.0437402 0,0.06231485,-0.00228761,0.00003076,-0.00133036,0.00570508,-0.00670423 ,-0.00032706,-0.00427014,0.00790197,-0.00143018,-0.00483320,0.00051435 ,0.00261777,0.00165402,0.00265651,0.00064797,0.00105534,-0.00263370,0. 00051683,0.00002609,-0.00010466,-0.00002537,0.00001694,0.00016883,0.00 002023,0.00006179,0.00009968,-0.00045292,-0.00009206,-0.00005354,0.000 00571,-0.10126706,0.04425014,-0.11100690,0.10742959,-0.04383222,0.1313 0675,-0.07740939,0.00401406,-0.03625839,-0.28648384,0.12402297,-0.0533 1707,0.04089860,0.07708416,0.01612997,-0.01814293,0.00144968,-0.011302 21,0.00998349,0.02105631,0.00411362,0.01074099,-0.02660571,0.00280713, -0.00142370,-0.00065084,0.00002070,0.00002572,-0.00004812,0.00023571,- 0.00035336,0.00009002,0.00025137,-0.00039558,0.00034670,0.00020283,-0. 06044060,0.00539825,0.02425074,0.00413333,-0.00350732,-0.00773261,0.48 985010,-0.00056128,0.00886362,0.00195560,0.19218310,-0.17866181,0.0335 6917,0.03074297,-0.03649689,0.00569110,-0.00097731,-0.00297840,-0.0000 6517,0.00045594,0.00005714,0.00030061,-0.00204927,-0.00025843,-0.00078 412,-0.00062258,-0.00062957,-0.00057938,0.00060015,-0.00018741,0.00012 267,-0.00018194,0.00017914,-0.00012845,-0.00014454,0.00009054,-0.00025 211,-0.00605754,-0.00910313,0.00613837,0.00034651,-0.00207362,-0.00111 764,-0.19824040,0.48474601,-0.01416053,0.00413392,0.00416807,-0.095199 76,0.05647128,-0.07750464,-0.01629915,-0.01362061,0.00167056,0.0052234 3,-0.00098519,0.00579373,-0.00285792,-0.00609018,-0.00112244,-0.004713 11,0.00509266,0.00008259,-0.00019304,0.00009500,-0.00080852,0.00017305 ,-0.00021197,-0.00020293,0.00027826,-0.00003651,-0.00033228,0.00014435 ,0.00028960,-0.00048488,0.02374402,-0.00651068,-0.01019245,-0.00228878 ,0.00089461,0.00295313,0.20894327,0.04843113,0.22932941,0.00171555,0.0 0180181,-0.00190365,-0.03659149,0.00579824,-0.02180941,-0.00484028,-0. 00351566,-0.00026450,0.00151444,-0.00037967,0.00090613,-0.00079962,-0. 00158723,-0.00043405,-0.00120664,0.00182137,-0.00029727,0.00008839,0.0 0010149,0.00000505,0.00000041,0.00003626,0.00004522,0.00002196,0.00001 097,-0.00002504,-0.00023463,-0.00001695,0.00017662,0.00419493,-0.00030 757,-0.00233038,0.00026139,0.00025688,0.00082574,-0.11060238,-0.033377 25,-0.08792013,0.14566257,0.00339431,-0.00047540,-0.00086825,0.0063982 0,0.00965992,0.00684645,-0.00229222,-0.00350097,0.00023609,0.00111507, -0.00010221,0.00033268,-0.00071971,-0.00103193,-0.00035209,-0.00033977 ,0.00170030,-0.00016465,-0.00002522,0.00001507,0.00000251,-0.00005802, 0.00003070,0.00002628,0.00006516,-0.00004092,0.00003542,-0.00011379,-0 .00006523,0.00019700,0.00390201,-0.00213484,-0.00119265,-0.00032407,-0 .00041079,0.00008917,-0.02768636,-0.04579668,-0.03711826,0.03482818,0. 05543549,-0.00462558,-0.00063122,0.00252938,-0.00400592,-0.00707683,-0 .00150352,0.00568699,0.00638432,0.00013653,-0.00221654,0.00009411,-0.0 0130925,0.00105790,0.00250954,0.00066860,0.00158454,-0.00261571,0.0004 5809,0.00001203,-0.00016960,0.00000921,0.00002424,0.00010794,-0.000016 73,-0.00008687,0.00005214,0.00001170,0.00005260,-0.00007498,-0.0004463 8,-0.00746953,0.00091846,0.00295480,0.00080452,-0.00011257,-0.00029352 ,-0.10417039,-0.03798178,-0.11640908,0.11082070,0.03673247,0.13664143, -0.00211283,0.00054884,0.00096906,-0.00602592,0.03019392,0.00343958,-0 .00123577,0.00085550,-0.00336228,-0.00023464,0.00059385,-0.00005979,0. 00006244,0.00036053,0.00015944,0.00037967,-0.00026464,0.00010905,-0.00 088791,-0.00011585,-0.00033802,-0.00006443,0.00009664,-0.00015053,0.00 000420,-0.00000550,-0.00001486,0.00000787,-0.00004406,-0.00015653,-0.0 0008584,-0.00070012,0.00027122,0.00011303,-0.00000863,0.00000423,-0.03 762201,0.01191371,0.00558969,0.00215234,-0.01331689,-0.00805646,0.0454 2564,-0.00017883,-0.00026673,0.00057668,0.01846056,-0.02599353,-0.0023 6447,0.00220956,-0.00057740,-0.00182759,-0.00035797,-0.00000162,0.0001 5269,0.00009279,0.00014012,0.00008425,-0.00021653,-0.00059063,0.000006 78,0.00004867,0.00046874,-0.00004764,0.00007262,-0.00007694,-0.0000923 9,0.00006428,-0.00004968,-0.00001420,0.00015025,0.00014556,-0.00002935 ,0.00005849,0.00031637,0.00023080,-0.00015392,0.00013591,-0.00027732,0 .01286803,-0.21098044,-0.04536784,-0.00325433,-0.01073420,-0.00973475, -0.02804344,0.25171761,0.00165383,0.00081469,-0.00196997,-0.00369782,0 .00299488,0.00494976,-0.00175332,-0.00012768,0.00490557,0.00038888,-0. 00022187,-0.00012928,-0.00009743,-0.00065842,-0.00022178,-0.00054743,0 .00053349,-0.00021898,-0.00033702,0.00007542,0.00030461,-0.00003486,-0 .00003577,0.00020078,-0.00003426,-0.00000220,0.00003359,-0.00004230,0. 00004491,0.00028389,0.00047532,0.00079250,-0.00049923,-0.00031395,0.00 028942,-0.00000584,0.00786560,-0.04781984,-0.04992278,-0.00517533,-0.0 1604798,-0.00179885,0.00144700,0.05741631,0.04293529,-0.00023879,-0.00 058388,-0.00010156,-0.00128950,-0.00061564,-0.00338185,-0.00693694,-0. 03071020,0.00141761,-0.00212018,-0.00057656,0.00092171,0.00038831,0.00 023851,0.00012541,0.00005376,-0.00036870,0.00013365,-0.00006744,-0.000 08670,-0.00015509,-0.00088550,0.00016329,-0.00032821,0.00000609,0.0000 5699,-0.00015276,0.00000312,0.00000548,-0.00001428,-0.03815169,-0.0155 5871,0.00540508,0.00246733,0.01355494,-0.00697515,-0.00007215,0.000688 42,0.00031304,0.00011618,0.00000854,0.00001030,-0.00003718,-0.00012663 ,0.00007037,0.04653492,0.00033511,-0.00000233,-0.00014292,-0.00207464, -0.00063419,0.00151619,-0.01851930,-0.02490178,0.00027924,0.00010351,- 0.00017198,-0.00047371,0.00023526,-0.00056187,-0.00003148,-0.00008511, 0.00010842,-0.00006504,-0.00007039,-0.00008135,0.00007618,-0.00000081, 0.00046747,0.00006475,-0.00014445,0.00014894,0.00002303,-0.00006286,-0 .00004937,0.00000888,-0.01666597,-0.21595404,0.03409288,0.00331886,-0. 01273444,0.00914846,-0.00008289,0.00037008,-0.00017667,0.00017531,0.00 013260,0.00028642,0.00011866,-0.00018177,-0.00035527,0.03179922,0.2573 5457,0.00041543,0.00022209,-0.00012481,-0.00189663,-0.00021565,0.00501 342,-0.00500902,-0.00495229,0.00477041,0.00164763,-0.00072500,-0.00205 628,-0.00054166,-0.00054514,-0.00025611,-0.00009049,0.00068108,-0.0001 8184,-0.00003923,0.00001750,0.00020820,-0.00034049,-0.00005798,0.00030 368,-0.00005305,-0.00005304,0.00028231,-0.00003849,-0.00000269,0.00003 435,0.00765131,0.03649920,-0.04441542,-0.00465819,0.01541866,-0.000111 95,0.00045229,-0.00074190,-0.00056244,-0.00030781,-0.00027405,-0.00000 633,0.00008502,0.00034300,-0.00002142,0.00251968,-0.04299948,0.0361943 9,0.01414846,0.00106184,0.00897056,-0.05652042,0.02991578,0.00043879,- 0.05673992,-0.02879741,-0.00158059,0.01406516,-0.00191194,0.00885402,- 0.00606538,-0.01357197,-0.00282821,-0.00583489,0.01383493,-0.00191993, -0.00014102,-0.00027963,0.00007002,-0.00013044,0.00027986,0.00008852,- 0.00019735,0.00023682,-0.00023409,-0.00019618,-0.00021379,-0.00024671, 0.04301262,-0.00894276,-0.02826724,0.00062191,0.00371915,0.01140414,0. 04334272,0.00983234,-0.02771682,0.00051457,-0.00450870,0.01132572,0.00 060718,-0.00283651,0.00027353,0.00070287,0.00273572,0.00042842,0.50467 134,0.00337722,0.00041038,0.00146102,-0.01997433,0.00268128,0.00230009 ,0.01767299,0.00067676,-0.00283201,-0.00265234,0.00049349,-0.00096744, 0.00121710,-0.00067434,0.00034557,-0.00152006,0.00006906,-0.00045955,- 0.00031784,0.00016547,0.00005427,0.00033410,0.00017374,-0.00007585,-0. 00027831,0.00018715,-0.00013776,0.00028196,0.00016049,0.00012053,-0.00 748370,-0.01084444,0.00412826,0.00150578,-0.00014417,-0.01001268,0.010 55387,-0.01015767,-0.00550290,-0.00213782,-0.00155942,0.01132779,-0.00 254473,-0.00387915,0.00187972,0.00245404,-0.00370605,-0.00225299,-0.01 520586,0.05260760,-0.01460185,-0.00075805,-0.00943052,0.04977809,-0.03 637377,0.00868414,0.05172305,0.03488830,0.01091463,-0.01478164,0.00169 448,-0.00943753,0.00632213,0.01404322,0.00256876,0.00596453,-0.0143166 3,0.00159278,-0.00015905,0.00019817,0.00047150,-0.00014099,-0.00021517 ,0.00045299,0.00002203,-0.00025262,0.00047880,0.00004546,0.00023084,0. 00050349,-0.06116911,0.01000907,0.01835288,0.00904301,-0.01127908,-0.0 2426302,-0.06073126,-0.01078349,0.01732070,0.00913669,0.01263658,-0.02 273794,0.00013107,0.00184076,0.00171437,0.00026609,-0.00221133,0.00143 325,0.32869656,-0.01791261,0.49175459,-0.00172819,-0.00027928,-0.00060 870,0.00421800,-0.00376781,0.00018401,0.00426581,0.00367170,0.00043654 ,-0.00171380,0.00035130,-0.00059326,0.00074629,0.00154843,0.00043106,0 .00072184,-0.00158252,0.00032740,0.00010257,-0.00000581,-0.00019774,0. 00010018,0.00001499,-0.00019486,0.00001482,0.00003926,-0.00011573,0.00 001280,-0.00003300,-0.00011955,-0.00303267,0.00190964,0.00408174,0.000 13845,-0.00014244,-0.00039243,-0.00303828,-0.00209260,0.00396962,0.000 13284,0.00015639,-0.00038019,-0.00011552,0.00002691,-0.00012015,-0.000 11613,-0.00001247,-0.00012212,-0.07510529,0.00538205,-0.14209144,0.088 07427,-0.00042405,-0.00002083,0.00034436,0.00103661,0.00033459,-0.0000 8984,-0.00125103,0.00018280,0.00022253,0.00051430,-0.00001249,-0.00032 121,-0.00030318,0.00024771,-0.00005656,0.00023191,0.00032799,0.0000345 7,0.00015317,-0.00009510,-0.00013481,-0.00016081,-0.00013225,0.0001432 0,0.00008656,-0.00009127,0.00009070,-0.00006171,-0.00006046,-0.0000722 3,-0.00192288,0.00177570,-0.00115517,0.00047815,-0.00055261,-0.0002024 4,0.00201491,0.00160488,0.00139178,-0.00053314,-0.00055846,0.00013209, 0.00000213,0.00028590,0.00006724,0.00000075,0.00021432,-0.00002976,0.0 0635556,-0.01357716,0.01521536,-0.00632317,0.00735000,-0.00082810,0.00 002315,-0.00015543,0.00196938,-0.00118332,-0.00186315,0.00191424,0.001 28569,-0.00177303,-0.00079591,0.00000197,-0.00017763,0.00090184,0.0008 0926,0.00052125,0.00090424,-0.00084054,0.00046928,0.00005071,-0.000441 41,-0.00019892,0.00004856,0.00044501,-0.00016019,-0.00038146,0.0003523 0,-0.00030072,-0.00039270,-0.00032900,-0.00032878,0.00004214,-0.001111 29,-0.00313953,0.00062181,-0.00005565,0.00060172,0.00018970,0.00142686 ,-0.00295801,0.00058883,-0.00003350,0.00061315,0.00004562,-0.00108248, -0.00030044,0.00006559,0.00111631,-0.00022896,-0.17067930,0.01546277,- 0.42320764,0.16464293,-0.01640300,0.44639342,0.00037558,-0.00008807,0. 00013868,-0.00025759,0.00088898,0.00036446,-0.00028995,-0.00089781,0.0 0031237,0.00038094,0.00007016,0.00014182,-0.00072339,-0.00045001,-0.00 030858,-0.00070873,0.00048886,-0.00027689,0.00002849,0.00047021,-0.000 00192,0.00001853,-0.00047007,-0.00003359,0.00042191,-0.00031923,0.0001 6710,0.00042557,0.00029816,0.00018661,-0.00292676,0.00233370,0.0031631 0,-0.00209421,0.00053497,-0.00033344,-0.00299125,-0.00245697,0.0029723 6,-0.00210108,-0.00048465,-0.00036889,-0.00033038,0.00111611,-0.000020 89,-0.00035710,-0.00110283,-0.00010284,-0.42075199,0.00933575,-0.16744 946,-0.01367762,0.00010589,0.00109149,0.44555398,-0.00032143,-0.000076 62,0.00003415,0.00111492,0.00028297,-0.00032299,-0.00084837,0.00054415 ,0.00040332,0.00021497,-0.00007190,-0.00010243,-0.00027517,0.00033661, -0.00000506,0.00033739,0.00022654,0.00004347,0.00006283,-0.00004204,0. 00001420,-0.00006464,-0.00002643,-0.00001240,0.00009745,-0.00006638,0. 00004843,-0.00011139,-0.00006847,-0.00005445,0.00162786,0.00142849,0.0 0127196,-0.00011592,-0.00064855,0.00007904,-0.00207588,0.00141331,-0.0 0118137,0.00027863,-0.00056404,-0.00014836,0.00035951,0.00012229,0.000 36120,-0.00034259,0.00018318,-0.00033230,0.00829640,-0.01307414,0.0033 4563,0.00113858,0.00277161,0.00055724,-0.00937305,0.00732542,0.0015075 2,0.00005194,0.00094339,-0.00385495,0.00395858,-0.00077347,-0.00399289 ,-0.00379705,-0.00100994,0.00152324,-0.00014822,0.00093248,-0.00070694 ,-0.00143011,-0.00027246,-0.00065883,0.00147716,-0.00017358,0.00001272 ,0.00008053,-0.00005230,0.00000692,-0.00007920,-0.00005855,0.00008234, -0.00003355,-0.00002361,0.00007575,0.00002908,-0.00002502,0.00812800,- 0.00261753,-0.00091203,-0.00203059,0.00104290,0.00057695,0.00805116,0. 00262054,-0.00082001,-0.00203784,-0.00108312,0.00049863,-0.00011216,0. 00018597,-0.00023891,-0.00013921,-0.00015565,-0.00027409,-0.13708003,0 .00307411,-0.06716693,-0.02913776,0.00082301,-0.01380636,0.16036083,-0 .00399946,0.08265676||0.00000079,-0.00000256,-0.00000247,-0.00000721,- 0.00000364,0.00001040,0.00001538,0.00000314,0.00001140,-0.00000375,0.0 0000514,-0.00000045,-0.00000364,0.00000667,-0.00000277,-0.00000340,-0. 00000765,-0.00000108,0.00000109,-0.00000078,-0.00000447,-0.00000029,0. 00000103,-0.00000098,-0.00000052,0.00000090,0.00000062,-0.00000045,-0. 00000090,0.00000066,-0.00000807,-0.00000533,-0.00000241,0.00000017,0.0 0000351,-0.00000149,0.00000161,-0.00000489,0.00000253,-0.00000138,0.00 000546,0.00000226,-0.00000144,-0.00000119,-0.00000177,0.00000059,0.000 00193,0.00000296,0.00000215,0.00000688,-0.00000979,0.00000380,-0.00000 353,-0.00000462,0.00000458,-0.00000419,0.00000146|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 18:04:34 2017.