Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11060. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth _TS_endo_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33045 -1.52502 -0.22405 C -1.10449 -1.45435 0.33151 C -2.53594 0.90067 -0.326 C -3.09274 -0.31298 -0.50516 H -2.79132 -2.47775 -0.48325 H -0.51359 -2.34794 0.5371 H -3.07899 1.82035 -0.54274 H -4.11153 -0.43462 -0.86851 C -0.50231 -0.1641 0.70088 C -1.14794 1.05196 0.14427 C 0.57469 -0.1139 1.51811 C -0.50762 2.22689 0.02866 H 0.96043 0.81555 1.92305 H 0.97131 -0.99443 2.01154 H 0.53339 2.37783 0.2971 H -0.9669 3.11557 -0.38115 S 2.32894 -0.19267 -0.11786 O 2.27918 1.14897 -0.5824 O 2.17267 -1.45483 -0.74468 Add virtual bond connecting atoms S17 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3478 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4592 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.471 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3472 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4733 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4851 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3529 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3431 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.081 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.309 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4207 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4179 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7329 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9126 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3543 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.8333 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4568 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 116.708 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.858 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.6224 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 116.5048 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.4471 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.4167 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.134 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 116.4973 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.6718 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.8272 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 116.4314 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 120.7649 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 122.7744 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 122.7099 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 122.4016 calculate D2E/DX2 analytically ! ! A21 A(9,11,17) 99.7237 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 113.3159 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 91.2985 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 90.9272 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.8844 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.3144 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.7578 calculate D2E/DX2 analytically ! ! A28 A(12,15,18) 123.8375 calculate D2E/DX2 analytically ! ! A29 A(11,17,18) 99.5726 calculate D2E/DX2 analytically ! ! A30 A(11,17,19) 104.4778 calculate D2E/DX2 analytically ! ! A31 A(18,17,19) 133.8082 calculate D2E/DX2 analytically ! ! A32 A(15,18,17) 113.862 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.174 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 1.3374 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.6624 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -178.8263 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 6.0184 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -174.5061 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -173.8252 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.6503 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -14.2849 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 165.0384 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 166.2014 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -14.4752 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 179.0776 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.3725 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 0.5251 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) -178.9251 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) -13.4748 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 164.6108 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) 167.899 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,12) -14.0155 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) 19.7013 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,12) -158.3422 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) -159.6061 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) 22.3504 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,13) -171.2174 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,14) -6.479 calculate D2E/DX2 analytically ! ! D27 D(2,9,11,17) 90.8866 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 8.062 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 172.8004 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,17) -89.8341 calculate D2E/DX2 analytically ! ! D31 D(3,10,12,15) -175.8104 calculate D2E/DX2 analytically ! ! D32 D(3,10,12,16) 1.619 calculate D2E/DX2 analytically ! ! D33 D(9,10,12,15) 2.1507 calculate D2E/DX2 analytically ! ! D34 D(9,10,12,16) 179.5801 calculate D2E/DX2 analytically ! ! D35 D(9,11,17,18) 77.011 calculate D2E/DX2 analytically ! ! D36 D(9,11,17,19) -63.2165 calculate D2E/DX2 analytically ! ! D37 D(13,11,17,18) -46.5131 calculate D2E/DX2 analytically ! ! D38 D(13,11,17,19) 173.2594 calculate D2E/DX2 analytically ! ! D39 D(14,11,17,18) -159.8615 calculate D2E/DX2 analytically ! ! D40 D(14,11,17,19) 59.911 calculate D2E/DX2 analytically ! ! D41 D(10,12,15,18) 56.2824 calculate D2E/DX2 analytically ! ! D42 D(16,12,15,18) -121.3882 calculate D2E/DX2 analytically ! ! D43 D(12,15,18,17) -71.4133 calculate D2E/DX2 analytically ! ! D44 D(11,17,18,15) -5.8832 calculate D2E/DX2 analytically ! ! D45 D(19,17,18,15) 114.9869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 107 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330446 -1.525024 -0.224054 2 6 0 -1.104489 -1.454349 0.331514 3 6 0 -2.535936 0.900669 -0.326001 4 6 0 -3.092741 -0.312979 -0.505162 5 1 0 -2.791316 -2.477747 -0.483252 6 1 0 -0.513586 -2.347936 0.537104 7 1 0 -3.078986 1.820351 -0.542743 8 1 0 -4.111535 -0.434621 -0.868514 9 6 0 -0.502306 -0.164099 0.700877 10 6 0 -1.147936 1.051959 0.144266 11 6 0 0.574691 -0.113896 1.518111 12 6 0 -0.507617 2.226886 0.028658 13 1 0 0.960430 0.815550 1.923046 14 1 0 0.971306 -0.994430 2.011544 15 1 0 0.533385 2.377826 0.297101 16 1 0 -0.966898 3.115574 -0.381145 17 16 0 2.328941 -0.192668 -0.117859 18 8 0 2.279180 1.148969 -0.582402 19 8 0 2.172672 -1.454830 -0.744678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347821 0.000000 3 C 2.436515 2.833280 0.000000 4 C 1.459167 2.440471 1.347246 0.000000 5 H 1.089617 2.134613 3.391702 2.185762 0.000000 6 H 2.134836 1.090840 3.922790 3.446652 2.499206 7 H 3.442878 3.922579 1.089814 2.133705 4.308125 8 H 2.185540 3.394442 2.135376 1.088468 2.462878 9 C 2.459616 1.470986 2.514729 2.861302 3.463336 10 C 2.859166 2.513668 1.473290 2.463144 3.943767 11 C 3.669638 2.454480 3.755808 4.193248 4.574194 12 C 4.178923 3.741586 2.449227 3.663160 5.254608 13 H 4.573641 3.456777 4.158129 4.857774 5.541811 14 H 4.022561 2.709788 4.621284 4.828526 4.752006 15 H 4.868816 4.167659 3.462799 4.586158 5.936259 16 H 4.839327 4.627203 2.714908 4.036033 5.884230 17 S 4.847302 3.685406 4.990565 5.436829 5.618908 18 O 5.341096 4.365973 4.828326 5.567836 6.234808 19 O 4.533657 3.449344 5.281539 5.393122 5.075025 6 7 8 9 10 6 H 0.000000 7 H 5.012181 0.000000 8 H 4.310658 2.501436 0.000000 9 C 2.189998 3.481941 3.944959 0.000000 10 C 3.480806 2.188918 3.466780 1.485076 0.000000 11 C 2.671639 4.619284 5.268734 1.352891 2.492812 12 C 4.602994 2.665278 4.569110 2.483690 1.343066 13 H 3.755157 4.838039 5.922885 2.143130 2.768602 14 H 2.492159 5.554479 5.868849 2.139820 3.487925 15 H 4.846295 3.750379 5.553719 2.774360 2.146654 16 H 5.558652 2.482868 4.767615 3.484662 2.137133 17 S 3.626860 5.786056 6.488587 2.947389 3.702226 18 O 4.613153 5.400210 6.590209 3.332809 3.504651 19 O 3.107505 6.192536 6.367686 3.303199 4.254486 11 12 13 14 15 11 C 0.000000 12 C 2.978107 0.000000 13 H 1.084729 2.781319 0.000000 14 H 1.084491 4.061518 1.812175 0.000000 15 H 2.775113 1.085601 2.294945 3.808307 0.000000 16 H 4.051314 1.081038 3.783385 5.135536 1.804200 17 S 2.399999 3.731189 2.656053 2.649595 3.162855 18 O 2.985342 3.049842 2.850884 3.610159 2.308986 19 O 3.077639 4.619202 3.706873 3.041711 4.296722 16 17 18 19 16 H 0.000000 17 S 4.677215 0.000000 18 O 3.800666 1.420657 0.000000 19 O 5.556766 1.417877 2.611024 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 -2.330446 -1.525024 -0.224054 2 6 0 -1.104489 -1.454349 0.331514 3 6 0 -2.535936 0.900669 -0.326001 4 6 0 -3.092741 -0.312979 -0.505162 5 1 0 -2.791316 -2.477747 -0.483252 6 1 0 -0.513586 -2.347936 0.537104 7 1 0 -3.078986 1.820351 -0.542743 8 1 0 -4.111535 -0.434622 -0.868514 9 6 0 -0.502306 -0.164099 0.700877 10 6 0 -1.147936 1.051959 0.144266 11 6 0 0.574691 -0.113896 1.518111 12 6 0 -0.507617 2.226886 0.028658 13 1 0 0.960430 0.815550 1.923046 14 1 0 0.971306 -0.994430 2.011544 15 1 0 0.533385 2.377826 0.297101 16 1 0 -0.966898 3.115574 -0.381145 17 16 0 2.328941 -0.192668 -0.117859 18 8 0 2.279180 1.148969 -0.582402 19 8 0 2.172672 -1.454830 -0.744678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7413198 0.6909615 0.5657836 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.403904113572 -2.881878200806 -0.423400935193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.087181152440 -2.748321467030 0.626470433002 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 -4.792224608030 1.702017194773 -0.616052845263 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 -5.844433231524 -0.591445301070 -0.954618068957 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 H5 Shell 5 S 6 bf 17 - 17 -5.274821932729 -4.682263878872 -0.913214169385 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 H6 Shell 6 S 6 bf 18 - 18 -0.970536064002 -4.436956009380 1.014979228662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -5.818440639053 3.439964153806 -1.025635866757 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 20 - 20 -7.769674843681 -0.821315649320 -1.641253838793 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 C9 Shell 9 SP 6 bf 21 - 24 -0.949220557691 -0.310102157395 1.324465346623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -2.169284777460 1.987914245604 0.272622994071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.086008804353 -0.215231938242 2.868813793105 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 C12 Shell 12 SP 6 bf 33 - 36 -0.959257554987 4.208204678972 0.054155535300 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 H13 Shell 13 S 6 bf 37 - 37 1.814949615863 1.541166563833 3.634030044725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.835502778272 -1.879199939157 3.801267028034 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 1.007951087020 4.493440229610 0.561439287591 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 -1.827173109006 5.887581489429 -0.720259903134 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 4.401060894771 -0.364088959620 -0.222721468512 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 4.307025861319 2.171237526352 -1.100580515461 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 4.105755631067 -2.749229518210 -1.407237713401 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 332.8832905382 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) = -0.106634872787E-01 A.U. after 20 cycles NFock= 19 Conv=0.56D-08 -V/T= 0.9997 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=1.44D-02 Max=1.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.63D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.38D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.52D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.38D-08 Max=8.97D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=1.92D-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 -- -1.17834 -1.10101 -1.09642 -1.01705 -0.99506 Alpha occ. eigenvalues -- -0.90984 -0.84160 -0.77255 -0.73755 -0.72091 Alpha occ. eigenvalues -- -0.63244 -0.60964 -0.59943 -0.56036 -0.54013 Alpha occ. eigenvalues -- -0.53834 -0.53112 -0.52586 -0.51367 -0.49129 Alpha occ. eigenvalues -- -0.49071 -0.45345 -0.43795 -0.43337 -0.42740 Alpha occ. eigenvalues -- -0.40599 -0.39899 -0.35070 -0.31731 Alpha virt. eigenvalues -- -0.04119 -0.00518 0.02051 0.03473 0.03723 Alpha virt. eigenvalues -- 0.08578 0.10789 0.13409 0.13896 0.14833 Alpha virt. eigenvalues -- 0.16268 0.18266 0.18850 0.19503 0.20492 Alpha virt. eigenvalues -- 0.20835 0.21179 0.21707 0.21884 0.22009 Alpha virt. eigenvalues -- 0.22229 0.22349 0.23292 0.29789 0.30685 Alpha virt. eigenvalues -- 0.31184 0.31936 0.34882 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17834 -1.10101 -1.09642 -1.01705 -0.99506 1 1 C 1S 0.00737 -0.05364 0.32322 0.36357 0.19859 2 1PX 0.00457 -0.00989 0.06275 -0.01691 0.11511 3 1PY 0.00302 -0.01869 0.10055 0.07058 -0.04419 4 1PZ 0.00183 -0.00520 0.03166 -0.00494 0.05490 5 2 C 1S 0.02216 -0.05517 0.34429 0.11574 0.37219 6 1PX 0.00862 0.01091 -0.05584 -0.16606 0.00935 7 1PY 0.00976 -0.02107 0.10334 -0.05516 0.02030 8 1PZ 0.00228 0.00295 -0.01919 -0.08103 0.01686 9 3 C 1S 0.00755 -0.06565 0.33657 0.17428 -0.36061 10 1PX 0.00488 -0.01599 0.06392 -0.10571 -0.05027 11 1PY -0.00190 0.01504 -0.09451 -0.14155 -0.03401 12 1PZ 0.00153 -0.00566 0.02432 -0.03395 -0.00648 13 4 C 1S 0.00502 -0.05629 0.31921 0.38359 -0.13274 14 1PX 0.00354 -0.02073 0.11285 0.05812 -0.00400 15 1PY 0.00047 -0.00607 0.02405 -0.02345 -0.14587 16 1PZ 0.00123 -0.00751 0.04131 0.02080 0.00538 17 5 H 1S 0.00149 -0.01502 0.09419 0.13969 0.07954 18 6 H 1S 0.01071 -0.01358 0.10604 0.02114 0.16625 19 7 H 1S 0.00191 -0.02090 0.10383 0.04837 -0.16813 20 8 H 1S 0.00083 -0.01597 0.09266 0.14675 -0.05218 21 9 C 1S 0.05544 -0.08272 0.39613 -0.31966 0.27113 22 1PX 0.02473 0.00753 -0.05787 -0.13444 0.07841 23 1PY 0.00159 -0.01421 0.00571 -0.10153 -0.17822 24 1PZ -0.00011 0.00559 -0.03545 -0.07606 0.07233 25 10 C 1S 0.02688 -0.09119 0.38277 -0.26001 -0.34214 26 1PX 0.01159 -0.00448 -0.01905 -0.16278 0.07227 27 1PY -0.00589 0.00827 -0.07030 -0.06827 -0.17484 28 1PZ 0.00351 -0.00182 0.00311 -0.05349 0.07554 29 11 C 1S 0.06888 -0.04817 0.18801 -0.36041 0.28191 30 1PX 0.01068 0.01554 -0.08892 0.08442 -0.06900 31 1PY -0.00032 -0.01703 -0.00335 -0.02494 -0.05700 32 1PZ -0.03147 0.01486 -0.06351 0.06949 -0.04666 33 12 C 1S 0.01826 -0.05717 0.17835 -0.29350 -0.34920 34 1PX 0.00257 0.00499 -0.04689 0.01329 0.09221 35 1PY -0.00955 0.02429 -0.09390 0.09324 0.07678 36 1PZ 0.00245 -0.00371 0.00945 -0.02716 0.01015 37 13 H 1S 0.03180 -0.02942 0.06392 -0.15369 0.08241 38 14 H 1S 0.03032 -0.00773 0.06424 -0.12707 0.13138 39 15 H 1S 0.01453 -0.03096 0.05955 -0.12960 -0.10740 40 16 H 1S 0.00447 -0.01841 0.05839 -0.09669 -0.15334 41 17 S 1S 0.63327 -0.00047 -0.03474 0.01105 0.00290 42 1PX -0.05372 -0.01335 -0.02531 0.04304 -0.02814 43 1PY 0.00891 -0.47748 -0.09640 0.01537 0.00707 44 1PZ -0.20706 -0.03534 0.02570 -0.05112 0.03676 45 1D 0 -0.04099 0.00819 0.00492 -0.00383 0.00194 46 1D+1 0.00494 0.00453 -0.00098 0.00349 -0.00304 47 1D-1 0.01196 0.07796 0.01501 -0.00286 -0.00322 48 1D+2 -0.10089 0.00473 0.01141 -0.01231 0.00722 49 1D-2 0.00810 0.01434 0.00187 0.00132 0.00018 50 18 O 1S 0.43540 -0.57050 -0.15600 0.06818 -0.01783 51 1PX -0.00072 -0.00657 -0.01072 0.02015 -0.00244 52 1PY -0.25073 0.15912 0.05293 -0.02574 0.00103 53 1PZ 0.05772 -0.07927 -0.01499 -0.00737 0.00544 54 19 O 1S 0.44996 0.57754 0.07512 0.02564 -0.04514 55 1PX 0.02059 0.02387 -0.00375 0.01229 -0.01182 56 1PY 0.24525 0.14940 0.01130 0.01069 -0.01130 57 1PZ 0.09053 0.09644 0.01679 -0.00705 0.00442 6 7 8 9 10 O O O O O Eigenvalues -- -0.90984 -0.84160 -0.77255 -0.73755 -0.72091 1 1 C 1S 0.27966 0.29547 -0.08056 0.15234 0.18482 2 1PX 0.15767 -0.19743 0.20076 0.00714 0.01104 3 1PY -0.11536 -0.01029 -0.11581 -0.07901 -0.13755 4 1PZ 0.06393 -0.08436 0.08497 -0.00612 -0.00080 5 2 C 1S 0.29769 -0.19817 0.28259 -0.10439 -0.10577 6 1PX -0.13602 -0.12153 0.06145 -0.15299 -0.17376 7 1PY -0.08389 -0.11075 -0.19194 -0.05704 -0.12098 8 1PZ -0.07492 -0.05467 0.02821 -0.08272 -0.07489 9 3 C 1S -0.29905 -0.19900 0.28577 0.05039 0.11781 10 1PX 0.14691 -0.11954 -0.10363 0.17460 0.15601 11 1PY 0.11397 -0.06722 0.16408 0.08438 0.14120 12 1PZ 0.04123 -0.04993 -0.05241 0.06147 0.05729 13 4 C 1S -0.29828 0.27245 -0.12265 -0.15890 -0.18793 14 1PX 0.03986 -0.07669 -0.00327 0.10426 0.10692 15 1PY -0.19849 -0.20606 0.22706 -0.07258 -0.04974 16 1PZ 0.01542 -0.03050 -0.00630 0.03581 0.03822 17 5 H 1S 0.13542 0.19773 -0.03949 0.10971 0.15508 18 6 H 1S 0.12148 -0.07768 0.24347 -0.07851 -0.05294 19 7 H 1S -0.12525 -0.07976 0.25020 0.00550 0.07245 20 8 H 1S -0.14478 0.18328 -0.06824 -0.13311 -0.15122 21 9 C 1S -0.11265 -0.18984 -0.23416 -0.11479 -0.14403 22 1PX -0.14694 0.19960 0.09594 -0.01483 0.03880 23 1PY -0.02307 0.07522 -0.26737 0.15202 0.14406 24 1PZ -0.12261 0.13052 0.08192 -0.02976 0.08308 25 10 C 1S 0.14479 -0.15720 -0.19440 0.17807 0.13835 26 1PX 0.11289 0.16051 -0.18443 -0.10778 -0.15834 27 1PY 0.15258 0.20445 0.22817 -0.03522 0.01307 28 1PZ -0.01514 0.01136 -0.12676 -0.01989 -0.02569 29 11 C 1S -0.34084 0.29455 0.16218 0.07435 0.22933 30 1PX 0.02067 0.09130 0.13093 0.13573 0.08403 31 1PY 0.00865 0.04788 -0.11394 0.05965 0.06089 32 1PZ 0.00891 0.06051 0.09968 0.04799 0.14619 33 12 C 1S 0.34237 0.30598 0.14757 -0.18830 -0.18985 34 1PX -0.02244 0.07194 -0.04541 -0.10435 -0.11212 35 1PY -0.03110 0.06413 0.15800 -0.13146 -0.11123 36 1PZ -0.00298 0.01194 -0.05938 0.00857 0.00699 37 13 H 1S -0.14186 0.19500 0.07389 0.10021 0.18192 38 14 H 1S -0.15332 0.14887 0.18547 0.05319 0.13705 39 15 H 1S 0.13582 0.18968 0.05309 -0.15669 -0.14767 40 16 H 1S 0.14896 0.15131 0.17005 -0.13115 -0.12001 41 17 S 1S -0.02673 0.04328 0.07841 0.39942 -0.31635 42 1PX 0.03116 -0.03821 -0.01989 0.00349 -0.01431 43 1PY -0.00032 -0.00474 -0.00452 -0.00045 0.00499 44 1PZ -0.04687 0.06046 0.05303 0.07995 -0.00514 45 1D 0 -0.00238 0.00277 0.00184 0.00479 -0.00163 46 1D+1 0.00395 -0.00343 -0.00255 -0.00331 -0.00219 47 1D-1 0.00118 0.00302 -0.00185 -0.00175 0.00093 48 1D+2 -0.00698 0.00751 0.00479 0.01268 -0.00896 49 1D-2 -0.00004 -0.00237 0.00099 -0.00075 0.00101 50 18 O 1S 0.03774 -0.05664 -0.06292 -0.39702 0.32200 51 1PX 0.00257 -0.02764 -0.00686 0.01631 -0.00002 52 1PY 0.00446 0.00799 -0.02066 -0.21166 0.17837 53 1PZ -0.01084 0.02665 0.02576 0.08905 -0.05684 54 19 O 1S 0.03972 -0.03506 -0.07673 -0.38658 0.33214 55 1PX 0.00943 -0.01037 -0.01133 0.02381 -0.02289 56 1PY 0.00239 0.00330 0.01958 0.18401 -0.18017 57 1PZ -0.01160 0.01938 0.03365 0.11138 -0.08268 11 12 13 14 15 O O O O O Eigenvalues -- -0.63244 -0.60964 -0.59943 -0.56036 -0.54013 1 1 C 1S -0.04628 -0.03406 0.18008 -0.02536 0.01147 2 1PX 0.17885 0.25793 -0.04365 0.07645 -0.02010 3 1PY 0.33071 -0.16420 -0.11496 0.03731 -0.08043 4 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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 1.61322 52 1PY 0.00000 1.43510 53 1PZ 0.00000 0.00000 1.70125 54 19 O 1S 0.00000 0.00000 0.00000 1.87278 55 1PX 0.00000 0.00000 0.00000 0.00000 1.60956 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 1.44022 57 1PZ 0.00000 1.68573 Gross orbital populations: 1 1 1 C 1S 1.10905 2 1PX 0.98715 3 1PY 1.03713 4 1PZ 0.96023 5 2 C 1S 1.11478 6 1PX 1.02095 7 1PY 1.04518 8 1PZ 1.03171 9 3 C 1S 1.11318 10 1PX 0.99202 11 1PY 1.04243 12 1PZ 0.98904 13 4 C 1S 1.10789 14 1PX 1.06012 15 1PY 0.97824 16 1PZ 1.02012 17 5 H 1S 0.85265 18 6 H 1S 0.83405 19 7 H 1S 0.84888 20 8 H 1S 0.84845 21 9 C 1S 1.09514 22 1PX 0.90368 23 1PY 0.94602 24 1PZ 0.91664 25 10 C 1S 1.08989 26 1PX 0.96333 27 1PY 0.95925 28 1PZ 0.99361 29 11 C 1S 1.12789 30 1PX 1.07941 31 1PY 1.17149 32 1PZ 1.09478 33 12 C 1S 1.13083 34 1PX 1.12115 35 1PY 1.04449 36 1PZ 1.00339 37 13 H 1S 0.82388 38 14 H 1S 0.82734 39 15 H 1S 0.82258 40 16 H 1S 0.84437 41 17 S 1S 1.88641 42 1PX 0.76443 43 1PY 0.76791 44 1PZ 0.88867 45 1D 0 0.08320 46 1D+1 0.00808 47 1D-1 0.10409 48 1D+2 0.22751 49 1D-2 0.08599 50 18 O 1S 1.87345 51 1PX 1.61322 52 1PY 1.43510 53 1PZ 1.70125 54 19 O 1S 1.87278 55 1PX 1.60956 56 1PY 1.44022 57 1PZ 1.68573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.093565 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212610 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136672 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852647 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834050 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848880 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848447 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.861482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.006077 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.473577 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.299861 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823883 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827338 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822580 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844370 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.816299 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.623012 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.608279 Mulliken charges: 1 1 C -0.093565 2 C -0.212610 3 C -0.136672 4 C -0.166372 5 H 0.147353 6 H 0.165950 7 H 0.151120 8 H 0.151553 9 C 0.138518 10 C -0.006077 11 C -0.473577 12 C -0.299861 13 H 0.176117 14 H 0.172662 15 H 0.177420 16 H 0.155630 17 S 1.183701 18 O -0.623012 19 O -0.608279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053788 2 C -0.046659 3 C 0.014449 4 C -0.014819 9 C 0.138518 10 C -0.006077 11 C -0.124799 12 C 0.033189 17 S 1.183701 18 O -0.623012 19 O -0.608279 APT charges: 1 1 C -0.093565 2 C -0.212610 3 C -0.136672 4 C -0.166372 5 H 0.147353 6 H 0.165950 7 H 0.151120 8 H 0.151553 9 C 0.138518 10 C -0.006077 11 C -0.473577 12 C -0.299861 13 H 0.176117 14 H 0.172662 15 H 0.177420 16 H 0.155630 17 S 1.183701 18 O -0.623012 19 O -0.608279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053788 2 C -0.046659 3 C 0.014449 4 C -0.014819 9 C 0.138518 10 C -0.006077 11 C -0.124799 12 C 0.033189 17 S 1.183701 18 O -0.623012 19 O -0.608279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2002 Y= 0.3208 Z= 2.2377 Tot= 2.5594 N-N= 3.328832905382D+02 E-N=-5.942897676228D+02 KE=-3.424113635050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178341 -0.904417 2 O -1.101014 -0.880278 3 O -1.096418 -1.093063 4 O -1.017052 -1.019174 5 O -0.995060 -1.004643 6 O -0.909841 -0.913311 7 O -0.841600 -0.853139 8 O -0.772548 -0.771106 9 O -0.737552 -0.660720 10 O -0.720907 -0.672895 11 O -0.632443 -0.623300 12 O -0.609642 -0.576453 13 O -0.599430 -0.609616 14 O -0.560359 -0.424025 15 O -0.540125 -0.385789 16 O -0.538338 -0.426332 17 O -0.531125 -0.505419 18 O -0.525857 -0.470768 19 O -0.513675 -0.508957 20 O -0.491285 -0.477220 21 O -0.490711 -0.486786 22 O -0.453454 -0.440940 23 O -0.437954 -0.368604 24 O -0.433373 -0.268774 25 O -0.427405 -0.347614 26 O -0.405990 -0.395688 27 O -0.398994 -0.415325 28 O -0.350701 -0.292696 29 O -0.317306 -0.323518 30 V -0.041188 -0.286856 31 V -0.005182 -0.160845 32 V 0.020509 -0.135462 33 V 0.034730 -0.270366 34 V 0.037232 -0.207516 35 V 0.085782 -0.239338 36 V 0.107890 -0.016763 37 V 0.134095 -0.220225 38 V 0.138962 -0.214036 39 V 0.148335 -0.229790 40 V 0.162679 -0.197191 41 V 0.182655 -0.199560 42 V 0.188500 -0.203029 43 V 0.195035 -0.214290 44 V 0.204923 -0.219907 45 V 0.208347 -0.235676 46 V 0.211788 -0.235515 47 V 0.217068 -0.242749 48 V 0.218843 -0.239206 49 V 0.220093 -0.215366 50 V 0.222294 -0.232432 51 V 0.223494 -0.233446 52 V 0.232922 -0.249522 53 V 0.297889 -0.054199 54 V 0.306847 -0.118016 55 V 0.311839 -0.089223 56 V 0.319362 -0.098624 57 V 0.348816 -0.038045 Total kinetic energy from orbitals=-3.424113635050D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.918 12.439 127.083 22.229 -0.903 36.457 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 -0.000005372 -0.000001078 0.000001552 2 6 0.000003991 0.000008617 -0.000001486 3 6 0.000012745 0.000008381 0.000002560 4 6 -0.000003673 -0.000010418 -0.000004199 5 1 0.000001006 -0.000001974 -0.000002459 6 1 0.000000852 -0.000002299 0.000002578 7 1 -0.000001306 0.000001122 0.000003438 8 1 -0.000001710 0.000000203 0.000000038 9 6 0.000012187 -0.000005844 0.000013848 10 6 -0.000012326 0.000000597 -0.000001279 11 6 -0.006941399 0.000333698 0.006447566 12 6 -0.000014181 0.000014263 -0.000011874 13 1 0.000000241 -0.000007980 -0.000003395 14 1 0.000001643 -0.000006407 0.000002303 15 1 0.000007975 -0.000009630 0.000006822 16 1 0.000008209 -0.000008043 0.000004798 17 16 0.006926458 -0.000266817 -0.006490476 18 8 0.000000481 -0.000034705 0.000023482 19 8 0.000004177 -0.000011687 0.000006183 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941399 RMS 0.001777258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008887931 RMS 0.000932079 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00068 0.00145 0.00322 0.00745 0.00826 Eigenvalues --- 0.01023 0.01170 0.01512 0.01790 0.01932 Eigenvalues --- 0.02026 0.02244 0.02261 0.02343 0.02488 Eigenvalues --- 0.02883 0.03046 0.03126 0.03549 0.04419 Eigenvalues --- 0.04677 0.05714 0.05947 0.08986 0.10375 Eigenvalues --- 0.10733 0.10899 0.11024 0.11130 0.13604 Eigenvalues --- 0.14590 0.14651 0.16266 0.24933 0.26037 Eigenvalues --- 0.26105 0.26161 0.27285 0.27618 0.27781 Eigenvalues --- 0.27973 0.32051 0.38183 0.38702 0.41424 Eigenvalues --- 0.49457 0.52834 0.65733 0.68407 0.70851 Eigenvalues --- 0.73446 RFO step: Lambda=-3.34607686D-03 EMin= 6.80944862D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.02306166 RMS(Int)= 0.00837018 Iteration 2 RMS(Cart)= 0.01178673 RMS(Int)= 0.00024585 Iteration 3 RMS(Cart)= 0.00003417 RMS(Int)= 0.00024478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54701 0.00001 0.00000 -0.00114 -0.00113 2.54588 R2 2.75743 0.00004 0.00000 0.00129 0.00130 2.75873 R3 2.05908 0.00000 0.00000 -0.00041 -0.00041 2.05867 R4 2.06139 0.00000 0.00000 -0.00110 -0.00110 2.06029 R5 2.77976 -0.00004 0.00000 0.00342 0.00341 2.78317 R6 2.54593 0.00004 0.00000 -0.00042 -0.00041 2.54551 R7 2.05945 0.00000 0.00000 -0.00027 -0.00027 2.05918 R8 2.78411 -0.00002 0.00000 0.00041 0.00040 2.78452 R9 2.05691 0.00000 0.00000 -0.00012 -0.00012 2.05679 R10 2.80639 -0.00018 0.00000 0.00310 0.00307 2.80946 R11 2.55659 -0.00015 0.00000 -0.01086 -0.01088 2.54571 R12 2.53803 0.00014 0.00000 -0.00144 -0.00140 2.53663 R13 2.04984 -0.00001 0.00000 -0.00494 -0.00494 2.04490 R14 2.04939 0.00001 0.00000 -0.00540 -0.00540 2.04399 R15 4.53534 0.00889 0.00000 0.28472 0.28460 4.81994 R16 2.05149 0.00034 0.00000 -0.00042 -0.00035 2.05114 R17 2.04287 -0.00001 0.00000 -0.00053 -0.00053 2.04234 R18 4.36335 0.00055 0.00000 0.05357 0.05367 4.41702 R19 2.68465 -0.00003 0.00000 -0.01103 -0.01104 2.67361 R20 2.67940 0.00001 0.00000 -0.01045 -0.01045 2.66895 A1 2.10719 -0.00001 0.00000 -0.00002 -0.00003 2.10716 A2 2.12778 0.00000 0.00000 0.00077 0.00078 2.12855 A3 2.04822 0.00001 0.00000 -0.00075 -0.00075 2.04747 A4 2.12639 0.00004 0.00000 0.00090 0.00091 2.12730 A5 2.11982 -0.00009 0.00000 -0.00044 -0.00047 2.11935 A6 2.03694 0.00005 0.00000 -0.00050 -0.00048 2.03645 A7 2.12682 0.00002 0.00000 0.00050 0.00051 2.12734 A8 2.12271 -0.00005 0.00000 -0.00066 -0.00068 2.12203 A9 2.03339 0.00002 0.00000 0.00013 0.00015 2.03354 A10 2.10220 0.00001 0.00000 0.00073 0.00073 2.10293 A11 2.04931 0.00000 0.00000 -0.00079 -0.00079 2.04852 A12 2.13164 -0.00001 0.00000 0.00007 0.00007 2.13171 A13 2.03326 0.00010 0.00000 -0.00194 -0.00193 2.03133 A14 2.10612 0.00019 0.00000 0.00235 0.00240 2.10852 A15 2.14374 -0.00029 0.00000 -0.00051 -0.00060 2.14314 A16 2.03211 -0.00002 0.00000 -0.00101 -0.00103 2.03109 A17 2.10774 0.00000 0.00000 0.00161 0.00163 2.10937 A18 2.14282 0.00002 0.00000 -0.00061 -0.00061 2.14221 A19 2.14169 0.00002 0.00000 0.00869 0.00740 2.14909 A20 2.13631 0.00002 0.00000 0.00925 0.00815 2.14446 A21 1.74051 -0.00032 0.00000 -0.01613 -0.01601 1.72449 A22 1.97774 -0.00001 0.00000 0.00251 0.00105 1.97879 A23 1.59346 -0.00018 0.00000 -0.03801 -0.03793 1.55553 A24 1.58698 0.00044 0.00000 -0.02861 -0.02838 1.55860 A25 2.16219 0.00049 0.00000 -0.00017 -0.00011 2.16208 A26 2.15224 -0.00023 0.00000 0.00065 0.00062 2.15286 A27 1.96800 -0.00027 0.00000 -0.00039 -0.00043 1.96757 A28 2.16137 0.00034 0.00000 0.02535 0.02532 2.18669 A29 1.73787 -0.00088 0.00000 -0.02853 -0.02860 1.70927 A30 1.82348 0.00031 0.00000 -0.00550 -0.00512 1.81836 A31 2.33539 0.00026 0.00000 0.03385 0.03372 2.36911 A32 1.98727 0.00051 0.00000 0.01130 0.01129 1.99856 D1 -3.12718 -0.00010 0.00000 -0.00492 -0.00495 -3.13212 D2 0.02334 -0.00001 0.00000 0.00037 0.00037 0.02371 D3 0.01156 -0.00005 0.00000 -0.00406 -0.00407 0.00749 D4 -3.12111 0.00004 0.00000 0.00124 0.00125 -3.11985 D5 0.10504 0.00007 0.00000 0.00243 0.00245 0.10749 D6 -3.04571 0.00003 0.00000 0.00353 0.00353 -3.04217 D7 -3.03382 0.00002 0.00000 0.00160 0.00160 -3.03222 D8 0.09862 -0.00002 0.00000 0.00269 0.00269 0.10131 D9 -0.24932 -0.00014 0.00000 -0.00736 -0.00739 -0.25671 D10 2.88046 -0.00018 0.00000 -0.01599 -0.01603 2.86443 D11 2.90076 -0.00006 0.00000 -0.00233 -0.00234 2.89842 D12 -0.25264 -0.00010 0.00000 -0.01096 -0.01099 -0.26363 D13 3.12549 -0.00008 0.00000 0.00154 0.00152 3.12702 D14 -0.00650 -0.00004 0.00000 0.00040 0.00039 -0.00611 D15 0.00916 0.00001 0.00000 0.00266 0.00266 0.01183 D16 -3.12283 0.00005 0.00000 0.00151 0.00153 -3.12130 D17 -0.23518 -0.00014 0.00000 -0.00979 -0.00982 -0.24500 D18 2.87300 -0.00017 0.00000 -0.01003 -0.01007 2.86293 D19 2.93039 -0.00005 0.00000 -0.00874 -0.00875 2.92164 D20 -0.24462 -0.00008 0.00000 -0.00897 -0.00899 -0.25361 D21 0.34385 0.00022 0.00000 0.01165 0.01170 0.35555 D22 -2.76359 0.00025 0.00000 0.01185 0.01190 -2.75169 D23 -2.78565 0.00026 0.00000 0.02047 0.02051 -2.76514 D24 0.39009 0.00029 0.00000 0.02066 0.02072 0.41081 D25 -2.98831 0.00010 0.00000 -0.03948 -0.03958 -3.02789 D26 -0.11308 0.00021 0.00000 0.05832 0.05850 -0.05458 D27 1.58627 0.00053 0.00000 0.01534 0.01546 1.60173 D28 0.14071 0.00006 0.00000 -0.04868 -0.04881 0.09190 D29 3.01594 0.00017 0.00000 0.04912 0.04928 3.06522 D30 -1.56790 0.00049 0.00000 0.00614 0.00624 -1.56166 D31 -3.06847 0.00054 0.00000 0.00328 0.00340 -3.06507 D32 0.02826 0.00034 0.00000 0.00576 0.00583 0.03409 D33 0.03754 0.00050 0.00000 0.00302 0.00314 0.04067 D34 3.13426 0.00031 0.00000 0.00551 0.00557 3.13983 D35 1.34409 -0.00006 0.00000 0.01381 0.01396 1.35805 D36 -1.10334 -0.00002 0.00000 -0.00573 -0.00578 -1.10911 D37 -0.81181 0.00001 0.00000 0.01556 0.01572 -0.79608 D38 3.02395 0.00005 0.00000 -0.00398 -0.00401 3.01994 D39 -2.79011 0.00001 0.00000 0.01500 0.01495 -2.77516 D40 1.04564 0.00005 0.00000 -0.00454 -0.00478 1.04086 D41 0.98231 0.00053 0.00000 0.02887 0.02896 1.01128 D42 -2.11862 0.00071 0.00000 0.02659 0.02674 -2.09189 D43 -1.24640 0.00000 0.00000 0.01285 0.01290 -1.23350 D44 -0.10268 0.00022 0.00000 -0.02182 -0.02152 -0.12420 D45 2.00690 -0.00016 0.00000 -0.03923 -0.03957 1.96733 Item Value Threshold Converged? Maximum Force 0.008888 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.161724 0.001800 NO RMS Displacement 0.033824 0.001200 NO Predicted change in Energy=-1.788771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345896 -1.525564 -0.219105 2 6 0 -1.124396 -1.457976 0.345144 3 6 0 -2.545235 0.901411 -0.324809 4 6 0 -3.103617 -0.311049 -0.505449 5 1 0 -2.808021 -2.476560 -0.481483 6 1 0 -0.538589 -2.352239 0.559131 7 1 0 -3.085133 1.822209 -0.543946 8 1 0 -4.121047 -0.430979 -0.872979 9 6 0 -0.521922 -0.167380 0.719982 10 6 0 -1.158012 1.049259 0.149493 11 6 0 0.533197 -0.115328 1.555912 12 6 0 -0.509174 2.217894 0.026449 13 1 0 0.940841 0.811872 1.936835 14 1 0 0.953806 -0.994125 2.025731 15 1 0 0.532396 2.362868 0.295222 16 1 0 -0.961281 3.107716 -0.388109 17 16 0 2.405916 -0.182353 -0.174410 18 8 0 2.334727 1.167672 -0.591622 19 8 0 2.258253 -1.442142 -0.795577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347222 0.000000 3 C 2.437441 2.834489 0.000000 4 C 1.459857 2.440546 1.347027 0.000000 5 H 1.089401 2.134343 3.391797 2.185723 0.000000 6 H 2.134339 1.090260 3.923547 3.446616 2.499731 7 H 3.443774 3.923593 1.089669 2.133685 4.308144 8 H 2.185596 3.393886 2.135167 1.088404 2.462053 9 C 2.460372 1.472792 2.515492 2.861376 3.464402 10 C 2.859484 2.515082 1.473502 2.462675 3.943610 11 C 3.664509 2.452809 3.748015 4.184965 4.570572 12 C 4.176999 3.740600 2.449909 3.661913 5.251723 13 H 4.573218 3.457006 4.156414 4.856268 5.542202 14 H 4.026133 2.712647 4.621837 4.830750 4.757633 15 H 4.865080 4.164889 3.462963 4.583831 5.931418 16 H 4.838698 4.627073 2.716743 4.036251 5.882457 17 S 4.938211 3.789492 5.070607 5.520969 5.704631 18 O 5.412995 4.442644 4.894498 5.636455 6.304000 19 O 4.640847 3.569846 5.365385 5.487549 5.180329 6 7 8 9 10 6 H 0.000000 7 H 5.012752 0.000000 8 H 4.310010 2.501646 0.000000 9 C 2.190836 3.482245 3.944707 0.000000 10 C 3.481620 2.189088 3.466429 1.486701 0.000000 11 C 2.673213 4.610397 5.259385 1.347132 2.488868 12 C 4.601167 2.667861 4.568493 2.484086 1.342326 13 H 3.754781 4.835651 5.921354 2.139939 2.766971 14 H 2.494520 5.554097 5.871438 2.136881 3.486468 15 H 4.842406 3.752737 5.552009 2.773836 2.145760 16 H 5.557611 2.487481 4.768813 3.485277 2.136577 17 S 3.730495 5.857170 6.568946 3.061436 3.784621 18 O 4.687211 5.459448 6.656715 3.415129 3.572463 19 O 3.238183 6.266664 6.459404 3.413400 4.332562 11 12 13 14 15 11 C 0.000000 12 C 2.978208 0.000000 13 H 1.082116 2.780111 0.000000 14 H 1.081631 4.056415 1.808229 0.000000 15 H 2.780431 1.085415 2.295062 3.800217 0.000000 16 H 4.049777 1.080760 3.780785 5.130232 1.803555 17 S 2.550604 3.781439 2.755409 2.758299 3.195118 18 O 3.082775 3.093986 2.909056 3.664812 2.337388 19 O 3.204020 4.661570 3.779182 3.140395 4.318162 16 17 18 19 16 H 0.000000 17 S 4.712561 0.000000 18 O 3.829994 1.414815 0.000000 19 O 5.588616 1.412345 2.618888 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 -2.363607 -1.523061 -0.241241 2 6 0 -1.150337 -1.457650 0.340743 3 6 0 -2.555054 0.904235 -0.353951 4 6 0 -3.113884 -0.307091 -0.540713 5 1 0 -2.824312 -2.473312 -0.508762 6 1 0 -0.570061 -2.353051 0.564805 7 1 0 -3.089282 1.826042 -0.582533 8 1 0 -4.126126 -0.425030 -0.922919 9 6 0 -0.550063 -0.167968 0.722197 10 6 0 -1.174552 1.049322 0.140391 11 6 0 0.492820 -0.117196 1.573419 12 6 0 -0.520939 2.216065 0.024902 13 1 0 0.897250 0.809605 1.958713 14 1 0 0.904207 -0.996263 2.050837 15 1 0 0.516953 2.358816 0.308674 16 1 0 -0.964602 3.106334 -0.397741 17 16 0 2.390520 -0.192036 -0.129142 18 8 0 2.328971 1.157447 -0.549630 19 8 0 2.248698 -1.452509 -0.750281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7240398 0.6653255 0.5507938 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 331.0440030169 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001044 0.005022 -0.000062 Ang= -0.59 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) = -0.125613688126E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9996 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 -0.000143124 0.000063385 -0.000035088 2 6 0.000107398 0.000198168 0.000126788 3 6 0.000044986 0.000030111 0.000025292 4 6 0.000027083 -0.000090638 -0.000018171 5 1 0.000003409 -0.000005828 -0.000016455 6 1 0.000032327 -0.000013299 -0.000015382 7 1 -0.000011960 0.000004014 0.000031351 8 1 -0.000006004 -0.000001244 0.000006536 9 6 -0.001375169 -0.000081335 -0.000931867 10 6 -0.000074159 -0.000196658 0.000141585 11 6 -0.001822847 0.000129179 0.003114783 12 6 0.000110956 0.000121657 -0.000098493 13 1 -0.000039393 0.000316665 0.000272877 14 1 -0.000049586 -0.000283178 0.000366423 15 1 -0.000174353 -0.000043603 0.000057722 16 1 0.000010096 -0.000005925 -0.000044102 17 16 0.003375817 -0.000158352 -0.002640699 18 8 0.000074080 0.000544687 -0.000089176 19 8 -0.000089558 -0.000527805 -0.000253924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375817 RMS 0.000789220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116280 RMS 0.000471792 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.90D-03 DEPred=-1.79D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7838D-01 Trust test= 1.06D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00068 0.00145 0.00323 0.00744 0.00825 Eigenvalues --- 0.01020 0.01165 0.01396 0.01785 0.01922 Eigenvalues --- 0.01997 0.02241 0.02260 0.02342 0.02491 Eigenvalues --- 0.02883 0.03045 0.03126 0.03545 0.04282 Eigenvalues --- 0.04557 0.05552 0.05939 0.08985 0.10375 Eigenvalues --- 0.10726 0.10899 0.11024 0.11127 0.13603 Eigenvalues --- 0.14589 0.14651 0.16265 0.24932 0.26037 Eigenvalues --- 0.26105 0.26161 0.27285 0.27619 0.27781 Eigenvalues --- 0.27973 0.32045 0.38192 0.38706 0.41425 Eigenvalues --- 0.49456 0.52856 0.65735 0.68515 0.70848 Eigenvalues --- 0.73460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.33044654D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.79339 -0.79339 Iteration 1 RMS(Cart)= 0.03862015 RMS(Int)= 0.00378125 Iteration 2 RMS(Cart)= 0.00522024 RMS(Int)= 0.00054986 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00054978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54588 0.00011 -0.00090 0.00041 -0.00042 2.54546 R2 2.75873 -0.00007 0.00103 -0.00005 0.00110 2.75983 R3 2.05867 0.00001 -0.00032 -0.00003 -0.00036 2.05831 R4 2.06029 0.00003 -0.00087 0.00003 -0.00084 2.05946 R5 2.78317 -0.00019 0.00271 -0.00110 0.00156 2.78473 R6 2.54551 0.00004 -0.00033 0.00010 -0.00018 2.54533 R7 2.05918 0.00000 -0.00022 -0.00009 -0.00031 2.05887 R8 2.78452 -0.00003 0.00032 0.00020 0.00046 2.78497 R9 2.05679 0.00000 -0.00010 0.00001 -0.00009 2.05670 R10 2.80946 -0.00023 0.00244 -0.00074 0.00178 2.81123 R11 2.54571 0.00141 -0.00864 0.00374 -0.00481 2.54090 R12 2.53663 0.00020 -0.00111 -0.00001 -0.00094 2.53569 R13 2.04490 0.00035 -0.00392 0.00219 -0.00173 2.04318 R14 2.04399 0.00037 -0.00429 0.00150 -0.00278 2.04120 R15 4.81994 0.00412 0.22580 0.00887 0.23451 5.05445 R16 2.05114 0.00016 -0.00028 -0.00030 -0.00056 2.05057 R17 2.04234 0.00001 -0.00042 0.00001 -0.00040 2.04194 R18 4.41702 0.00037 0.04258 0.00359 0.04620 4.46322 R19 2.67361 0.00056 -0.00876 0.00196 -0.00700 2.66662 R20 2.66895 0.00059 -0.00829 0.00172 -0.00657 2.66237 A1 2.10716 -0.00002 -0.00002 -0.00031 -0.00029 2.10688 A2 2.12855 0.00001 0.00062 0.00010 0.00069 2.12924 A3 2.04747 0.00001 -0.00059 0.00021 -0.00041 2.04707 A4 2.12730 0.00002 0.00072 0.00022 0.00100 2.12830 A5 2.11935 -0.00003 -0.00038 -0.00050 -0.00100 2.11835 A6 2.03645 0.00000 -0.00038 0.00030 -0.00003 2.03642 A7 2.12734 0.00001 0.00041 0.00048 0.00097 2.12830 A8 2.12203 -0.00002 -0.00054 -0.00061 -0.00131 2.12072 A9 2.03354 0.00001 0.00012 0.00015 0.00034 2.03388 A10 2.10293 -0.00003 0.00058 -0.00027 0.00032 2.10325 A11 2.04852 0.00001 -0.00063 0.00014 -0.00049 2.04802 A12 2.13171 0.00001 0.00006 0.00013 0.00018 2.13190 A13 2.03133 0.00007 -0.00153 -0.00061 -0.00220 2.02913 A14 2.10852 0.00013 0.00191 0.00035 0.00257 2.11109 A15 2.14314 -0.00020 -0.00048 0.00024 -0.00055 2.14259 A16 2.03109 0.00000 -0.00081 -0.00107 -0.00185 2.02923 A17 2.10937 0.00000 0.00129 0.00061 0.00238 2.11176 A18 2.14221 0.00000 -0.00048 0.00043 -0.00057 2.14164 A19 2.14909 -0.00007 0.00587 -0.00221 0.00203 2.15112 A20 2.14446 0.00002 0.00647 -0.00074 0.00462 2.14908 A21 1.72449 -0.00006 -0.01271 0.01010 -0.00305 1.72144 A22 1.97879 0.00002 0.00084 0.00099 -0.00001 1.97878 A23 1.55553 0.00000 -0.03009 0.00121 -0.02887 1.52666 A24 1.55860 0.00032 -0.02252 0.00059 -0.02115 1.53745 A25 2.16208 0.00029 -0.00009 -0.00076 -0.00172 2.16036 A26 2.15286 -0.00014 0.00049 0.00034 0.00126 2.15412 A27 1.96757 -0.00015 -0.00034 0.00052 0.00061 1.96818 A28 2.18669 0.00037 0.02009 0.05303 0.07247 2.25916 A29 1.70927 -0.00049 -0.02269 -0.01180 -0.03656 1.67271 A30 1.81836 0.00025 -0.00406 0.00719 0.00425 1.82261 A31 2.36911 0.00010 0.02675 -0.00127 0.02565 2.39476 A32 1.99856 0.00022 0.00896 0.00463 0.01087 2.00943 D1 -3.13212 -0.00003 -0.00393 0.00126 -0.00264 -3.13477 D2 0.02371 -0.00001 0.00029 -0.00020 0.00015 0.02386 D3 0.00749 -0.00002 -0.00323 0.00080 -0.00242 0.00507 D4 -3.11985 0.00000 0.00099 -0.00066 0.00037 -3.11948 D5 0.10749 0.00002 0.00194 0.00404 0.00600 0.11349 D6 -3.04217 0.00002 0.00280 0.00456 0.00734 -3.03483 D7 -3.03222 0.00001 0.00127 0.00448 0.00579 -3.02643 D8 0.10131 0.00000 0.00213 0.00500 0.00713 0.10844 D9 -0.25671 -0.00005 -0.00586 -0.00754 -0.01347 -0.27017 D10 2.86443 -0.00008 -0.01272 -0.00885 -0.02153 2.84290 D11 2.89842 -0.00004 -0.00186 -0.00892 -0.01082 2.88760 D12 -0.26363 -0.00006 -0.00872 -0.01024 -0.01888 -0.28251 D13 3.12702 -0.00002 0.00121 0.00125 0.00238 3.12940 D14 -0.00611 -0.00001 0.00031 0.00070 0.00099 -0.00513 D15 0.01183 0.00001 0.00211 0.00034 0.00240 0.01423 D16 -3.12130 0.00001 0.00121 -0.00021 0.00100 -3.12030 D17 -0.24500 -0.00006 -0.00779 -0.00796 -0.01574 -0.26074 D18 2.86293 -0.00007 -0.00799 -0.00887 -0.01703 2.84590 D19 2.92164 -0.00004 -0.00694 -0.00883 -0.01573 2.90591 D20 -0.25361 -0.00005 -0.00714 -0.00974 -0.01703 -0.27063 D21 0.35555 0.00009 0.00928 0.01127 0.02063 0.37619 D22 -2.75169 0.00010 0.00944 0.01220 0.02189 -2.72980 D23 -2.76514 0.00011 0.01628 0.01262 0.02881 -2.73633 D24 0.41081 0.00013 0.01644 0.01355 0.03007 0.44087 D25 -3.02789 0.00020 -0.03141 0.00457 -0.02697 -3.05486 D26 -0.05458 -0.00010 0.04642 -0.01042 0.03629 -0.01828 D27 1.60173 0.00026 0.01227 -0.00318 0.00962 1.61136 D28 0.09190 0.00018 -0.03872 0.00316 -0.03557 0.05633 D29 3.06522 -0.00012 0.03910 -0.01183 0.02768 3.09290 D30 -1.56166 0.00023 0.00495 -0.00459 0.00101 -1.56065 D31 -3.06507 0.00014 0.00270 -0.00519 -0.00245 -3.06752 D32 0.03409 0.00012 0.00463 -0.00200 0.00257 0.03666 D33 0.04067 0.00013 0.00249 -0.00619 -0.00385 0.03683 D34 3.13983 0.00011 0.00442 -0.00301 0.00117 3.14101 D35 1.35805 -0.00009 0.01107 0.05768 0.06855 1.42660 D36 -1.10911 -0.00006 -0.00458 0.06211 0.05736 -1.05176 D37 -0.79608 -0.00001 0.01247 0.05887 0.07143 -0.72466 D38 3.01994 0.00002 -0.00318 0.06330 0.06023 3.08017 D39 -2.77516 -0.00002 0.01186 0.05791 0.06945 -2.70571 D40 1.04086 0.00002 -0.00380 0.06234 0.05826 1.09912 D41 1.01128 0.00031 0.02298 -0.02201 0.00058 1.01186 D42 -2.09189 0.00033 0.02121 -0.02489 -0.00398 -2.09587 D43 -1.23350 0.00000 0.01023 0.10776 0.11881 -1.11469 D44 -0.12420 -0.00007 -0.01707 -0.08219 -0.09760 -0.22179 D45 1.96733 -0.00021 -0.03140 -0.08642 -0.11861 1.84871 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.205061 0.001800 NO RMS Displacement 0.041903 0.001200 NO Predicted change in Energy=-5.162749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364264 -1.527490 -0.212055 2 6 0 -1.142445 -1.461978 0.351212 3 6 0 -2.560465 0.900412 -0.317389 4 6 0 -3.121726 -0.311160 -0.494319 5 1 0 -2.827622 -2.477042 -0.476691 6 1 0 -0.557274 -2.356229 0.564740 7 1 0 -3.100056 1.822435 -0.531246 8 1 0 -4.141857 -0.429813 -0.854566 9 6 0 -0.540050 -0.171262 0.728992 10 6 0 -1.168883 1.044358 0.145971 11 6 0 0.498157 -0.115708 1.581603 12 6 0 -0.509383 2.204124 0.002766 13 1 0 0.918324 0.812103 1.944408 14 1 0 0.931283 -0.991426 2.042322 15 1 0 0.534330 2.341168 0.266134 16 1 0 -0.954401 3.093646 -0.419475 17 16 0 2.488187 -0.181033 -0.204325 18 8 0 2.443240 1.193652 -0.519696 19 8 0 2.311717 -1.403553 -0.881976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346998 0.000000 3 C 2.438093 2.835259 0.000000 4 C 1.460438 2.440668 1.346932 0.000000 5 H 1.089212 2.134386 3.391747 2.185830 0.000000 6 H 2.134346 1.089818 3.923855 3.446785 2.500731 7 H 3.444600 3.924073 1.089505 2.134025 4.308445 8 H 2.185761 3.393485 2.135149 1.088358 2.461940 9 C 2.460219 1.473617 2.515049 2.860264 3.464575 10 C 2.858587 2.514865 1.473744 2.461909 3.942002 11 C 3.661119 2.453137 3.740834 4.177465 4.568729 12 C 4.172729 3.736641 2.451347 3.660340 5.245706 13 H 4.571587 3.457815 4.150361 4.850888 5.541869 14 H 4.028673 2.716913 4.619479 4.829512 4.762547 15 H 4.857677 4.157251 3.463240 4.580380 5.921964 16 H 4.835869 4.624179 2.720320 4.036782 5.877482 17 S 5.035800 3.889849 5.164416 5.618910 5.796867 18 O 5.532753 4.546206 5.016371 5.764890 6.423226 19 O 4.725352 3.668160 5.418964 5.555709 5.265875 6 7 8 9 10 6 H 0.000000 7 H 5.012800 0.000000 8 H 4.309842 2.502500 0.000000 9 C 2.191200 3.480899 3.943034 0.000000 10 C 3.480435 2.189396 3.465953 1.487641 0.000000 11 C 2.677289 4.600834 5.250078 1.344584 2.487131 12 C 4.595098 2.672536 4.568097 2.484109 1.341829 13 H 3.757552 4.826698 5.914562 2.138012 2.764915 14 H 2.502346 5.549123 5.868911 2.135960 3.485866 15 H 4.831801 3.756815 5.549867 2.771432 2.144083 16 H 5.552254 2.496459 4.771158 3.485726 2.136659 17 S 3.820703 5.945521 6.666497 3.168817 3.872784 18 O 4.772918 5.578856 6.790529 3.510304 3.675981 19 O 3.351372 6.310096 6.526679 3.499477 4.377617 11 12 13 14 15 11 C 0.000000 12 C 2.981524 0.000000 13 H 1.081203 2.783171 0.000000 14 H 1.080157 4.055470 1.806231 0.000000 15 H 2.787115 1.085117 2.302628 3.797183 0.000000 16 H 4.051444 1.080546 3.781598 5.128748 1.803497 17 S 2.674701 3.836311 2.840395 2.850983 3.224963 18 O 3.148528 3.164174 2.922800 3.691140 2.361834 19 O 3.319152 4.664408 3.852159 3.259903 4.301186 16 17 18 19 16 H 0.000000 17 S 4.756177 0.000000 18 O 3.894096 1.411112 0.000000 19 O 5.577296 1.408868 2.625647 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 -2.410519 -1.512849 -0.239243 2 6 0 -1.201764 -1.453350 0.352173 3 6 0 -2.579831 0.915610 -0.374227 4 6 0 -3.148867 -0.292216 -0.551937 5 1 0 -2.876985 -2.460563 -0.505006 6 1 0 -0.630798 -2.350977 0.588743 7 1 0 -3.104947 1.840558 -0.610331 8 1 0 -4.161334 -0.404682 -0.935065 9 6 0 -0.595564 -0.164673 0.730827 10 6 0 -1.198221 1.050822 0.120538 11 6 0 0.422700 -0.110286 1.607233 12 6 0 -0.523928 2.202511 -0.018912 13 1 0 0.843449 0.817147 1.970330 14 1 0 0.836013 -0.985290 2.087109 15 1 0 0.514587 2.332115 0.267739 16 1 0 -0.949901 3.091840 -0.460749 17 16 0 2.453644 -0.213885 -0.130167 18 8 0 2.429946 1.157772 -0.460670 19 8 0 2.281001 -1.441698 -0.799180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7221476 0.6392172 0.5347110 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 329.3168578821 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000107 0.004168 0.002772 Ang= -0.57 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) = -0.132476704188E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9996 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 -0.000139389 0.000129513 -0.000082473 2 6 0.000092915 0.000248283 0.000178396 3 6 0.000101263 0.000012312 -0.000000885 4 6 0.000051834 -0.000128984 0.000028859 5 1 -0.000000734 -0.000008969 -0.000006471 6 1 0.000028979 -0.000023631 -0.000006482 7 1 0.000005314 -0.000000055 -0.000002234 8 1 -0.000000700 -0.000001886 0.000001182 9 6 -0.001838586 -0.000040559 -0.000756538 10 6 -0.000047549 -0.000262028 0.000141761 11 6 0.000663967 0.000060856 0.000648916 12 6 0.000088674 0.000014958 -0.000041123 13 1 -0.000244688 0.000387831 0.000567207 14 1 -0.000295361 -0.000359539 0.000642514 15 1 -0.000013543 0.000052381 0.000049451 16 1 -0.000004338 -0.000041558 -0.000020312 17 16 0.001775902 -0.000321698 -0.000603792 18 8 -0.000107474 0.000922350 -0.000259267 19 8 -0.000116486 -0.000639577 -0.000478707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838586 RMS 0.000448587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910247 RMS 0.000314534 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -6.86D-04 DEPred=-5.16D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 8.4853D-01 1.1140D+00 Trust test= 1.33D+00 RLast= 3.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00068 0.00142 0.00328 0.00730 0.00813 Eigenvalues --- 0.00943 0.01053 0.01207 0.01781 0.01905 Eigenvalues --- 0.01978 0.02238 0.02259 0.02340 0.02492 Eigenvalues --- 0.02883 0.03044 0.03126 0.03535 0.04021 Eigenvalues --- 0.04510 0.05445 0.05931 0.08984 0.10374 Eigenvalues --- 0.10711 0.10898 0.11024 0.11122 0.13600 Eigenvalues --- 0.14586 0.14650 0.16262 0.24926 0.26037 Eigenvalues --- 0.26104 0.26161 0.27285 0.27618 0.27766 Eigenvalues --- 0.27972 0.32018 0.38176 0.38683 0.41420 Eigenvalues --- 0.49438 0.52790 0.65731 0.68361 0.70832 Eigenvalues --- 0.73402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.27313617D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79286 0.64420 -0.43707 Iteration 1 RMS(Cart)= 0.01715654 RMS(Int)= 0.00027622 Iteration 2 RMS(Cart)= 0.00014992 RMS(Int)= 0.00024003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54546 0.00008 -0.00041 0.00048 0.00008 2.54554 R2 2.75983 -0.00016 0.00034 -0.00062 -0.00026 2.75957 R3 2.05831 0.00001 -0.00010 0.00007 -0.00004 2.05828 R4 2.05946 0.00003 -0.00031 0.00008 -0.00022 2.05923 R5 2.78473 -0.00024 0.00117 -0.00138 -0.00022 2.78451 R6 2.54533 0.00001 -0.00014 0.00016 0.00003 2.54536 R7 2.05887 0.00000 -0.00006 0.00006 0.00000 2.05887 R8 2.78497 -0.00008 0.00008 -0.00018 -0.00011 2.78487 R9 2.05670 0.00000 -0.00003 0.00004 0.00000 2.05670 R10 2.81123 -0.00032 0.00097 -0.00117 -0.00022 2.81101 R11 2.54090 0.00153 -0.00376 0.00391 0.00015 2.54105 R12 2.53569 0.00015 -0.00042 0.00052 0.00016 2.53585 R13 2.04318 0.00043 -0.00180 0.00187 0.00007 2.04324 R14 2.04120 0.00045 -0.00179 0.00150 -0.00029 2.04091 R15 5.05445 0.00191 0.07582 0.00663 0.08225 5.13671 R16 2.05057 0.00015 -0.00004 -0.00020 -0.00016 2.05042 R17 2.04194 -0.00002 -0.00015 0.00007 -0.00008 2.04186 R18 4.46322 0.00014 0.01389 -0.00048 0.01357 4.47679 R19 2.66662 0.00095 -0.00338 0.00289 -0.00049 2.66612 R20 2.66237 0.00080 -0.00321 0.00234 -0.00087 2.66150 A1 2.10688 -0.00003 0.00005 -0.00002 0.00003 2.10690 A2 2.12924 0.00001 0.00020 -0.00021 -0.00002 2.12923 A3 2.04707 0.00002 -0.00024 0.00023 -0.00001 2.04705 A4 2.12830 0.00001 0.00019 -0.00060 -0.00039 2.12791 A5 2.11835 -0.00001 0.00000 0.00042 0.00038 2.11872 A6 2.03642 0.00000 -0.00021 0.00019 0.00001 2.03643 A7 2.12830 0.00000 0.00002 -0.00023 -0.00018 2.12812 A8 2.12072 0.00000 -0.00003 0.00027 0.00021 2.12093 A9 2.03388 0.00000 -0.00001 -0.00003 -0.00002 2.03386 A10 2.10325 -0.00004 0.00025 -0.00016 0.00010 2.10335 A11 2.04802 0.00002 -0.00024 0.00023 -0.00001 2.04801 A12 2.13190 0.00002 -0.00001 -0.00008 -0.00008 2.13181 A13 2.02913 0.00007 -0.00039 0.00091 0.00053 2.02966 A14 2.11109 0.00009 0.00052 -0.00073 -0.00013 2.11096 A15 2.14259 -0.00017 -0.00015 -0.00009 -0.00036 2.14222 A16 2.02923 0.00001 -0.00006 0.00072 0.00061 2.02984 A17 2.11176 -0.00003 0.00022 -0.00063 -0.00040 2.11136 A18 2.14164 0.00002 -0.00015 -0.00011 -0.00023 2.14141 A19 2.15112 -0.00009 0.00281 -0.00127 0.00038 2.15150 A20 2.14908 -0.00003 0.00261 -0.00103 0.00061 2.14969 A21 1.72144 0.00013 -0.00637 0.00931 0.00299 1.72443 A22 1.97878 0.00005 0.00046 0.00037 -0.00052 1.97826 A23 1.52666 0.00017 -0.01060 0.00048 -0.01008 1.51659 A24 1.53745 0.00039 -0.00802 0.00949 0.00169 1.53914 A25 2.16036 0.00028 0.00031 -0.00011 0.00028 2.16064 A26 2.15412 -0.00017 0.00001 -0.00012 -0.00015 2.15397 A27 1.96818 -0.00012 -0.00031 0.00029 -0.00008 1.96810 A28 2.25916 0.00024 -0.00394 0.01347 0.00949 2.26866 A29 1.67271 -0.00030 -0.00493 -0.01159 -0.01661 1.65610 A30 1.82261 0.00023 -0.00312 0.00614 0.00341 1.82602 A31 2.39476 -0.00009 0.00942 -0.00560 0.00361 2.39837 A32 2.00943 0.00008 0.00268 0.00322 0.00601 2.01544 D1 -3.13477 0.00001 -0.00162 0.00056 -0.00110 -3.13586 D2 0.02386 -0.00002 0.00013 -0.00079 -0.00067 0.02320 D3 0.00507 0.00001 -0.00128 0.00045 -0.00084 0.00423 D4 -3.11948 -0.00002 0.00047 -0.00090 -0.00041 -3.11989 D5 0.11349 0.00000 -0.00017 -0.00172 -0.00187 0.11162 D6 -3.03483 0.00000 0.00002 -0.00154 -0.00150 -3.03633 D7 -3.02643 0.00000 -0.00050 -0.00163 -0.00212 -3.02854 D8 0.10844 0.00000 -0.00030 -0.00144 -0.00175 0.10669 D9 -0.27017 0.00000 -0.00044 0.00503 0.00455 -0.26562 D10 2.84290 0.00002 -0.00255 0.00844 0.00581 2.84871 D11 2.88760 -0.00002 0.00122 0.00375 0.00496 2.89256 D12 -0.28251 0.00000 -0.00089 0.00716 0.00622 -0.27628 D13 3.12940 0.00000 0.00017 0.00054 0.00069 3.13010 D14 -0.00513 0.00000 -0.00003 0.00035 0.00031 -0.00482 D15 0.01423 0.00000 0.00067 -0.00049 0.00019 0.01442 D16 -3.12030 0.00000 0.00046 -0.00068 -0.00020 -3.12050 D17 -0.26074 0.00001 -0.00103 0.00479 0.00370 -0.25704 D18 2.84590 0.00000 -0.00087 0.00401 0.00310 2.84900 D19 2.90591 0.00001 -0.00057 0.00382 0.00323 2.90913 D20 -0.27063 0.00000 -0.00040 0.00303 0.00262 -0.26801 D21 0.37619 0.00000 0.00084 -0.00680 -0.00589 0.37030 D22 -2.72980 0.00001 0.00067 -0.00599 -0.00527 -2.73507 D23 -2.73633 -0.00002 0.00300 -0.01027 -0.00718 -2.74350 D24 0.44087 -0.00002 0.00283 -0.00946 -0.00656 0.43431 D25 -3.05486 0.00042 -0.01172 0.01142 -0.00034 -3.05519 D26 -0.01828 -0.00041 0.01805 -0.01254 0.00565 -0.01263 D27 1.61136 0.00014 0.00476 0.00490 0.00980 1.62116 D28 0.05633 0.00044 -0.01396 0.01507 0.00102 0.05735 D29 3.09290 -0.00039 0.01581 -0.00889 0.00701 3.09991 D30 -1.56065 0.00016 0.00252 0.00855 0.01116 -1.54949 D31 -3.06752 0.00000 0.00199 -0.00459 -0.00240 -3.06991 D32 0.03666 0.00004 0.00202 -0.00274 -0.00058 0.03608 D33 0.03683 -0.00001 0.00217 -0.00541 -0.00302 0.03380 D34 3.14101 0.00003 0.00219 -0.00356 -0.00121 3.13980 D35 1.42660 -0.00016 -0.00810 0.02554 0.01757 1.44417 D36 -1.05176 0.00000 -0.01441 0.03527 0.02078 -1.03098 D37 -0.72466 -0.00010 -0.00792 0.02631 0.01859 -0.70607 D38 3.08017 0.00006 -0.01423 0.03605 0.02179 3.10196 D39 -2.70571 -0.00011 -0.00785 0.02656 0.01865 -2.68706 D40 1.09912 0.00005 -0.01416 0.03630 0.02185 1.12097 D41 1.01186 0.00016 0.01254 0.00204 0.01487 1.02673 D42 -2.09587 0.00012 0.01251 0.00038 0.01323 -2.08264 D43 -1.11469 0.00002 -0.01897 0.03805 0.01938 -1.09531 D44 -0.22179 -0.00002 0.01081 -0.03248 -0.02115 -0.24294 D45 1.84871 -0.00010 0.00727 -0.04132 -0.03440 1.81432 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.085939 0.001800 NO RMS Displacement 0.017183 0.001200 NO Predicted change in Energy=-1.253418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374309 -1.529082 -0.203940 2 6 0 -1.154615 -1.465025 0.364179 3 6 0 -2.560647 0.898884 -0.323842 4 6 0 -3.125382 -0.311588 -0.497335 5 1 0 -2.840602 -2.478388 -0.464189 6 1 0 -0.574942 -2.360504 0.586760 7 1 0 -3.095919 1.821599 -0.545439 8 1 0 -4.143952 -0.428378 -0.862574 9 6 0 -0.547664 -0.174729 0.735585 10 6 0 -1.171279 1.040568 0.146620 11 6 0 0.491452 -0.118944 1.587201 12 6 0 -0.508491 2.198592 0.003687 13 1 0 0.915570 0.808848 1.945532 14 1 0 0.925532 -0.994049 2.047824 15 1 0 0.533425 2.334998 0.274061 16 1 0 -0.949326 3.087627 -0.423831 17 16 0 2.517330 -0.173742 -0.224312 18 8 0 2.467586 1.208593 -0.502120 19 8 0 2.333045 -1.380076 -0.927453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.438056 2.835201 0.000000 4 C 1.460302 2.440603 1.346947 0.000000 5 H 1.089193 2.134397 3.391761 2.185686 0.000000 6 H 2.134055 1.089700 3.923752 3.446457 2.500322 7 H 3.444474 3.924024 1.089506 2.133932 4.308327 8 H 2.185631 3.393478 2.135114 1.088359 2.461702 9 C 2.460409 1.473498 2.515379 2.860673 3.464661 10 C 2.858894 2.515076 1.473687 2.462016 3.942434 11 C 3.661866 2.453009 3.742108 4.178982 4.569219 12 C 4.173720 3.737582 2.451094 3.660620 5.247075 13 H 4.572686 3.457867 4.152380 4.853068 5.542699 14 H 4.030590 2.717258 4.621844 4.832545 4.764162 15 H 4.859477 4.159060 3.463119 4.581085 5.924337 16 H 4.836624 4.624905 2.719733 4.036742 5.878697 17 S 5.075973 3.936613 5.190982 5.650995 5.837498 18 O 5.570253 4.584654 5.040916 5.795883 6.463136 19 O 4.764961 3.720122 5.431964 5.578628 5.309193 6 7 8 9 10 6 H 0.000000 7 H 5.012702 0.000000 8 H 4.309468 2.502268 0.000000 9 C 2.191006 3.481372 3.943569 0.000000 10 C 3.480895 2.189336 3.465986 1.487522 0.000000 11 C 2.676316 4.602509 5.252058 1.344665 2.486849 12 C 4.596710 2.671787 4.568146 2.483920 1.341915 13 H 3.756685 4.829352 5.917344 2.138329 2.764908 14 H 2.500666 5.552022 5.872825 2.136250 3.485809 15 H 4.834666 3.755968 5.550319 2.771369 2.144249 16 H 5.553700 2.495091 4.770788 3.485476 2.136616 17 S 3.873230 5.965993 6.696634 3.211790 3.901023 18 O 4.814674 5.597342 6.820706 3.540794 3.700058 19 O 3.422056 6.314294 6.546864 3.537943 4.392430 11 12 13 14 15 11 C 0.000000 12 C 2.979660 0.000000 13 H 1.081238 2.780306 0.000000 14 H 1.080004 4.053131 1.805824 0.000000 15 H 2.783510 1.085033 2.295427 3.792432 0.000000 16 H 4.049961 1.080505 3.779491 5.126817 1.803345 17 S 2.718228 3.851694 2.870425 2.892979 3.236979 18 O 3.167447 3.176944 2.925671 3.705641 2.369013 19 O 3.362351 4.663498 3.880035 3.313968 4.299308 16 17 18 19 16 H 0.000000 17 S 4.763826 0.000000 18 O 3.900280 1.410851 0.000000 19 O 5.566683 1.408407 2.626827 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 -2.433485 -1.505554 -0.236240 2 6 0 -1.229661 -1.452225 0.365823 3 6 0 -2.579774 0.923172 -0.391177 4 6 0 -3.157482 -0.280975 -0.565964 5 1 0 -2.906398 -2.451131 -0.498115 6 1 0 -0.670109 -2.353228 0.615902 7 1 0 -3.094565 1.850768 -0.639332 8 1 0 -4.166865 -0.387410 -0.958827 9 6 0 -0.614201 -0.166379 0.738660 10 6 0 -1.202411 1.050384 0.117195 11 6 0 0.400931 -0.115074 1.619000 12 6 0 -0.518468 2.196641 -0.020833 13 1 0 0.828571 0.810856 1.977962 14 1 0 0.808484 -0.990552 2.102577 15 1 0 0.517249 2.321144 0.277641 16 1 0 -0.933506 3.086565 -0.471687 17 16 0 2.476586 -0.222585 -0.132817 18 8 0 2.455588 1.156699 -0.428852 19 8 0 2.294295 -1.434899 -0.826126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7181966 0.6303610 0.5298017 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 328.7143543252 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001140 0.001479 0.001584 Ang= -0.28 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) = -0.133883720543E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 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 -0.000067277 0.000071132 -0.000046701 2 6 0.000035267 0.000157660 0.000096493 3 6 0.000057291 -0.000005583 0.000001267 4 6 0.000027918 -0.000060858 0.000019056 5 1 -0.000000353 -0.000005649 -0.000001530 6 1 0.000037443 -0.000027188 -0.000002005 7 1 0.000004409 0.000000685 -0.000003376 8 1 -0.000001625 -0.000000840 -0.000000446 9 6 -0.001099690 0.000006559 -0.000343296 10 6 -0.000001397 -0.000113761 0.000073627 11 6 0.000385835 0.000021946 0.000299619 12 6 0.000011178 -0.000026064 -0.000000279 13 1 -0.000171436 0.000253941 0.000334228 14 1 -0.000279131 -0.000259390 0.000475872 15 1 0.000006846 0.000023354 0.000008974 16 1 -0.000001681 -0.000027440 -0.000007736 17 16 0.001234087 -0.000132320 -0.000399845 18 8 -0.000102239 0.000544879 -0.000144888 19 8 -0.000075445 -0.000421063 -0.000359034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234087 RMS 0.000282916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310026 RMS 0.000204109 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.41D-04 DEPred=-1.25D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4118D-01 Trust test= 1.12D+00 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00066 0.00142 0.00329 0.00621 0.00762 Eigenvalues --- 0.00840 0.01033 0.01196 0.01768 0.01898 Eigenvalues --- 0.01974 0.02237 0.02258 0.02339 0.02510 Eigenvalues --- 0.02885 0.03042 0.03126 0.03508 0.03855 Eigenvalues --- 0.04502 0.05382 0.05930 0.08983 0.10375 Eigenvalues --- 0.10709 0.10898 0.11024 0.11121 0.13600 Eigenvalues --- 0.14588 0.14650 0.16263 0.24923 0.26037 Eigenvalues --- 0.26105 0.26160 0.27285 0.27616 0.27750 Eigenvalues --- 0.27972 0.32018 0.38180 0.38700 0.41427 Eigenvalues --- 0.49448 0.52726 0.65733 0.68479 0.70837 Eigenvalues --- 0.73455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.46189715D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90742 -1.92935 0.06618 -0.04425 Iteration 1 RMS(Cart)= 0.03603404 RMS(Int)= 0.00072968 Iteration 2 RMS(Cart)= 0.00077073 RMS(Int)= 0.00018627 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00018627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54554 0.00004 0.00011 -0.00011 0.00002 2.54556 R2 2.75957 -0.00008 -0.00045 0.00032 -0.00007 2.75950 R3 2.05828 0.00001 -0.00008 -0.00003 -0.00011 2.05816 R4 2.05923 0.00004 -0.00046 0.00014 -0.00032 2.05891 R5 2.78451 -0.00015 -0.00031 0.00026 -0.00009 2.78442 R6 2.54536 0.00000 0.00004 -0.00003 0.00004 2.54540 R7 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R8 2.78487 -0.00004 -0.00020 0.00017 -0.00005 2.78481 R9 2.05670 0.00000 0.00000 -0.00001 -0.00001 2.05669 R10 2.81101 -0.00020 -0.00033 0.00022 -0.00010 2.81091 R11 2.54105 0.00083 -0.00009 -0.00073 -0.00079 2.54025 R12 2.53585 0.00003 0.00027 -0.00019 0.00019 2.53604 R13 2.04324 0.00026 -0.00006 0.00010 0.00005 2.04329 R14 2.04091 0.00030 -0.00073 0.00012 -0.00061 2.04030 R15 5.13671 0.00131 0.16434 0.00097 0.16519 5.30190 R16 2.05042 0.00010 -0.00030 0.00054 0.00028 2.05069 R17 2.04186 -0.00002 -0.00016 -0.00004 -0.00020 2.04166 R18 4.47679 0.00008 0.02724 -0.02550 0.00180 4.47859 R19 2.66612 0.00056 -0.00128 -0.00007 -0.00142 2.66470 R20 2.66150 0.00055 -0.00198 0.00030 -0.00168 2.65983 A1 2.10690 -0.00002 0.00006 -0.00013 -0.00005 2.10685 A2 2.12923 0.00001 -0.00001 0.00015 0.00012 2.12935 A3 2.04705 0.00001 -0.00004 -0.00002 -0.00007 2.04698 A4 2.12791 0.00001 -0.00073 0.00044 -0.00024 2.12766 A5 2.11872 -0.00001 0.00072 -0.00030 0.00034 2.11906 A6 2.03643 -0.00001 0.00000 -0.00015 -0.00011 2.03632 A7 2.12812 0.00000 -0.00035 0.00015 -0.00017 2.12795 A8 2.12093 0.00000 0.00040 -0.00012 0.00021 2.12115 A9 2.03386 0.00000 -0.00003 -0.00004 -0.00004 2.03383 A10 2.10335 -0.00002 0.00022 -0.00004 0.00020 2.10355 A11 2.04801 0.00001 -0.00005 -0.00003 -0.00010 2.04791 A12 2.13181 0.00001 -0.00016 0.00007 -0.00010 2.13171 A13 2.02966 0.00005 0.00097 -0.00037 0.00065 2.03031 A14 2.11096 0.00004 -0.00020 0.00026 0.00034 2.11130 A15 2.14222 -0.00009 -0.00071 0.00009 -0.00095 2.14127 A16 2.02984 0.00000 0.00117 -0.00071 0.00045 2.03030 A17 2.11136 -0.00002 -0.00074 0.00048 -0.00004 2.11132 A18 2.14141 0.00002 -0.00046 0.00026 -0.00042 2.14098 A19 2.15150 -0.00007 0.00100 -0.00098 -0.00024 2.15125 A20 2.14969 -0.00004 0.00142 -0.00060 0.00081 2.15050 A21 1.72443 0.00012 0.00506 0.00424 0.00913 1.73356 A22 1.97826 0.00006 -0.00094 0.00120 0.00012 1.97838 A23 1.51659 0.00008 -0.02026 -0.00506 -0.02531 1.49127 A24 1.53914 0.00030 0.00243 0.00474 0.00731 1.54645 A25 2.16064 0.00017 0.00057 -0.00031 -0.00007 2.16057 A26 2.15397 -0.00010 -0.00029 0.00030 0.00018 2.15415 A27 1.96810 -0.00007 -0.00019 -0.00002 -0.00005 1.96805 A28 2.26866 0.00018 0.01764 0.01650 0.03378 2.30244 A29 1.65610 -0.00022 -0.03215 -0.00543 -0.03837 1.61773 A30 1.82602 0.00018 0.00618 0.00362 0.01000 1.83601 A31 2.39837 -0.00009 0.00781 -0.00227 0.00529 2.40366 A32 2.01544 0.00008 0.01173 0.00621 0.01716 2.03260 D1 -3.13586 0.00001 -0.00225 0.00057 -0.00170 -3.13756 D2 0.02320 -0.00001 -0.00126 0.00050 -0.00076 0.02244 D3 0.00423 0.00001 -0.00172 0.00044 -0.00129 0.00295 D4 -3.11989 -0.00001 -0.00073 0.00038 -0.00035 -3.12024 D5 0.11162 0.00000 -0.00359 0.00163 -0.00195 0.10967 D6 -3.03633 0.00000 -0.00287 0.00141 -0.00145 -3.03779 D7 -3.02854 0.00000 -0.00410 0.00175 -0.00234 -3.03089 D8 0.10669 0.00000 -0.00337 0.00154 -0.00184 0.10484 D9 -0.26562 0.00000 0.00865 -0.00402 0.00461 -0.26101 D10 2.84871 0.00002 0.01085 -0.00484 0.00598 2.85470 D11 2.89256 -0.00001 0.00960 -0.00409 0.00550 2.89806 D12 -0.27628 0.00000 0.01180 -0.00491 0.00688 -0.26941 D13 3.13010 0.00000 0.00134 -0.00042 0.00091 3.13100 D14 -0.00482 0.00000 0.00058 -0.00020 0.00038 -0.00444 D15 0.01442 0.00000 0.00043 0.00003 0.00046 0.01488 D16 -3.12050 0.00000 -0.00033 0.00026 -0.00007 -3.12057 D17 -0.25704 0.00001 0.00697 -0.00350 0.00345 -0.25359 D18 2.84900 0.00001 0.00583 -0.00255 0.00327 2.85227 D19 2.90913 0.00000 0.00611 -0.00307 0.00303 2.91216 D20 -0.26801 0.00000 0.00497 -0.00212 0.00285 -0.26517 D21 0.37030 0.00000 -0.01116 0.00533 -0.00579 0.36451 D22 -2.73507 0.00000 -0.01000 0.00435 -0.00562 -2.74069 D23 -2.74350 -0.00002 -0.01342 0.00616 -0.00722 -2.75072 D24 0.43431 -0.00002 -0.01225 0.00519 -0.00704 0.42727 D25 -3.05519 0.00027 -0.00180 -0.00136 -0.00318 -3.05837 D26 -0.01263 -0.00033 0.01257 -0.00630 0.00632 -0.00631 D27 1.62116 0.00011 0.01916 0.00213 0.02144 1.64259 D28 0.05735 0.00029 0.00057 -0.00224 -0.00169 0.05566 D29 3.09991 -0.00032 0.01495 -0.00719 0.00781 3.10772 D30 -1.54949 0.00013 0.02154 0.00125 0.02293 -1.52656 D31 -3.06991 0.00000 -0.00437 0.00210 -0.00216 -3.07207 D32 0.03608 0.00002 -0.00091 0.00099 0.00018 0.03626 D33 0.03380 0.00000 -0.00555 0.00309 -0.00233 0.03147 D34 3.13980 0.00003 -0.00208 0.00198 0.00000 3.13980 D35 1.44417 -0.00012 0.03263 0.00330 0.03566 1.47983 D36 -1.03098 0.00001 0.03812 0.00705 0.04492 -0.98606 D37 -0.70607 -0.00007 0.03458 0.00489 0.03940 -0.66667 D38 3.10196 0.00006 0.04007 0.00865 0.04866 -3.13257 D39 -2.68706 -0.00010 0.03471 0.00374 0.03839 -2.64867 D40 1.12097 0.00003 0.04020 0.00750 0.04765 1.16862 D41 1.02673 0.00010 0.02964 -0.01130 0.01854 1.04528 D42 -2.08264 0.00008 0.02651 -0.01031 0.01643 -2.06621 D43 -1.09531 0.00003 0.03493 0.02186 0.05752 -1.03779 D44 -0.24294 0.00000 -0.03914 -0.01180 -0.05038 -0.29332 D45 1.81432 -0.00005 -0.06476 -0.01438 -0.07935 1.73497 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.170468 0.001800 NO RMS Displacement 0.036180 0.001200 NO Predicted change in Energy=-1.284369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397151 -1.532072 -0.187520 2 6 0 -1.179818 -1.471956 0.386097 3 6 0 -2.563307 0.896092 -0.332880 4 6 0 -3.136397 -0.311639 -0.498048 5 1 0 -2.870341 -2.480150 -0.439417 6 1 0 -0.609771 -2.369803 0.622730 7 1 0 -3.090252 1.820612 -0.566563 8 1 0 -4.153574 -0.424017 -0.868495 9 6 0 -0.563122 -0.182998 0.745730 10 6 0 -1.175887 1.031950 0.144908 11 6 0 0.476232 -0.126903 1.596371 12 6 0 -0.504684 2.184735 -0.001969 13 1 0 0.908816 0.801205 1.943673 14 1 0 0.908111 -1.000632 2.060903 15 1 0 0.536076 2.316731 0.275541 16 1 0 -0.937012 3.073708 -0.437955 17 16 0 2.582517 -0.155483 -0.256839 18 8 0 2.517677 1.239512 -0.452197 19 8 0 2.388698 -1.323686 -1.017661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347053 0.000000 3 C 2.438180 2.835247 0.000000 4 C 1.460263 2.440543 1.346970 0.000000 5 H 1.089134 2.134431 3.391848 2.185558 0.000000 6 H 2.133782 1.089530 3.923718 3.446160 2.500102 7 H 3.444496 3.924070 1.089502 2.133850 4.308257 8 H 2.185528 3.393435 2.135069 1.088351 2.461397 9 C 2.460614 1.473453 2.515666 2.860992 3.464785 10 C 2.859406 2.515499 1.473659 2.462158 3.943026 11 C 3.662390 2.452842 3.742636 4.179929 4.569656 12 C 4.174987 3.738689 2.451128 3.661132 5.248699 13 H 4.573356 3.457701 4.152991 4.854293 5.543323 14 H 4.032690 2.717824 4.623689 4.835389 4.766264 15 H 4.861228 4.160609 3.463317 4.581902 5.926627 16 H 4.838175 4.626130 2.719906 4.037509 5.880740 17 S 5.166904 4.037527 5.252722 5.726128 5.930520 18 O 5.648652 4.661144 5.093974 5.863167 6.547273 19 O 4.861780 3.837554 5.469798 5.641002 5.415650 6 7 8 9 10 6 H 0.000000 7 H 5.012661 0.000000 8 H 4.309103 2.502034 0.000000 9 C 2.190757 3.481803 3.944003 0.000000 10 C 3.481483 2.189285 3.466041 1.487471 0.000000 11 C 2.675440 4.603358 5.253470 1.344245 2.485797 12 C 4.598381 2.671425 4.568463 2.483673 1.342013 13 H 3.755834 4.830426 5.919227 2.137831 2.763112 14 H 2.499387 5.554268 5.876607 2.136055 3.485036 15 H 4.837055 3.755733 5.550976 2.770913 2.144422 16 H 5.555533 2.494641 4.771343 3.485260 2.136718 17 S 3.983410 6.015080 6.769132 3.301658 3.961944 18 O 4.895258 5.639115 6.888122 3.598595 3.747270 19 O 3.574361 6.333165 6.605526 3.622700 4.427962 11 12 13 14 15 11 C 0.000000 12 C 2.976669 0.000000 13 H 1.081264 2.774465 0.000000 14 H 1.079681 4.049444 1.805647 0.000000 15 H 2.778403 1.085181 2.284385 3.785608 0.000000 16 H 4.047178 1.080400 3.774056 5.123380 1.803352 17 S 2.805644 3.882317 2.925539 2.981584 3.253181 18 O 3.198628 3.198565 2.919031 3.731571 2.369967 19 O 3.452967 4.659646 3.933791 3.431335 4.284531 16 17 18 19 16 H 0.000000 17 S 4.779912 0.000000 18 O 3.911438 1.410100 0.000000 19 O 5.543778 1.407520 2.627997 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 -2.485005 -1.489751 -0.231483 2 6 0 -1.288630 -1.450913 0.386358 3 6 0 -2.583565 0.939178 -0.419389 4 6 0 -3.180811 -0.256345 -0.587761 5 1 0 -2.972603 -2.429613 -0.486670 6 1 0 -0.750871 -2.358827 0.657622 7 1 0 -3.077694 1.872725 -0.686491 8 1 0 -4.186098 -0.349180 -0.994317 9 6 0 -0.652955 -0.172187 0.749452 10 6 0 -1.211789 1.047949 0.107935 11 6 0 0.355252 -0.128505 1.637486 12 6 0 -0.506369 2.181123 -0.030983 13 1 0 0.798238 0.793932 1.986778 14 1 0 0.747152 -1.005227 2.130927 15 1 0 0.526424 2.291495 0.283300 16 1 0 -0.899386 3.073548 -0.496147 17 16 0 2.527355 -0.239230 -0.134898 18 8 0 2.505464 1.153656 -0.353461 19 8 0 2.332083 -1.414214 -0.884829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7159080 0.6112934 0.5188780 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 327.4926561238 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003143 0.003096 0.003021 Ang= -0.61 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) = -0.135513415076E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9996 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 -0.000017474 0.000048460 -0.000014521 2 6 -0.000028546 0.000058643 0.000042237 3 6 0.000024043 -0.000018079 -0.000003484 4 6 0.000035028 -0.000010607 0.000017672 5 1 0.000000079 0.000000887 -0.000000898 6 1 0.000019049 -0.000011664 -0.000001521 7 1 0.000004031 -0.000003720 -0.000002402 8 1 0.000002066 -0.000000516 0.000000648 9 6 -0.000444031 0.000041826 -0.000167492 10 6 0.000042681 0.000098271 -0.000022056 11 6 0.000167160 -0.000030789 0.000216819 12 6 -0.000043190 -0.000138497 0.000011075 13 1 -0.000000952 0.000061046 0.000090801 14 1 -0.000149608 -0.000107590 0.000216003 15 1 -0.000050524 0.000021573 -0.000015040 16 1 -0.000001997 -0.000029316 0.000004971 17 16 0.000543306 -0.000060026 -0.000150487 18 8 -0.000088598 0.000283706 -0.000033392 19 8 -0.000012525 -0.000203610 -0.000188933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543306 RMS 0.000127934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558478 RMS 0.000096021 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.63D-04 DEPred=-1.28D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.4270D+00 7.1181D-01 Trust test= 1.27D+00 RLast= 2.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00063 0.00135 0.00320 0.00447 0.00753 Eigenvalues --- 0.00833 0.01030 0.01192 0.01761 0.01894 Eigenvalues --- 0.01975 0.02234 0.02257 0.02337 0.02521 Eigenvalues --- 0.02889 0.03040 0.03126 0.03459 0.03795 Eigenvalues --- 0.04486 0.05365 0.05929 0.08982 0.10375 Eigenvalues --- 0.10710 0.10898 0.11024 0.11121 0.13598 Eigenvalues --- 0.14589 0.14650 0.16263 0.24922 0.26036 Eigenvalues --- 0.26106 0.26160 0.27285 0.27614 0.27749 Eigenvalues --- 0.27972 0.32014 0.38169 0.38699 0.41424 Eigenvalues --- 0.49388 0.52610 0.65730 0.68343 0.70835 Eigenvalues --- 0.73478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.50151751D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42890 -0.10540 -0.41109 0.15124 -0.06365 Iteration 1 RMS(Cart)= 0.02380735 RMS(Int)= 0.00030078 Iteration 2 RMS(Cart)= 0.00030459 RMS(Int)= 0.00010756 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54556 -0.00001 0.00000 -0.00006 -0.00004 2.54552 R2 2.75950 -0.00006 -0.00013 -0.00009 -0.00018 2.75932 R3 2.05816 0.00000 -0.00005 0.00000 -0.00006 2.05811 R4 2.05891 0.00002 -0.00021 0.00000 -0.00021 2.05870 R5 2.78442 -0.00005 -0.00003 0.00017 0.00011 2.78454 R6 2.54540 -0.00004 0.00002 -0.00008 -0.00004 2.54536 R7 2.05886 0.00000 0.00001 0.00003 0.00003 2.05889 R8 2.78481 -0.00004 -0.00007 0.00007 -0.00002 2.78480 R9 2.05669 0.00000 -0.00001 0.00000 -0.00001 2.05668 R10 2.81091 -0.00004 -0.00007 0.00017 0.00007 2.81099 R11 2.54025 0.00040 -0.00056 0.00014 -0.00044 2.53982 R12 2.53604 -0.00015 0.00013 -0.00021 -0.00001 2.53602 R13 2.04329 0.00008 -0.00012 -0.00003 -0.00015 2.04314 R14 2.04030 0.00012 -0.00046 0.00001 -0.00045 2.03986 R15 5.30190 0.00056 0.09503 0.00046 0.09539 5.39728 R16 2.05069 0.00000 0.00010 -0.00021 -0.00005 2.05064 R17 2.04166 -0.00003 -0.00011 0.00001 -0.00010 2.04156 R18 4.47859 0.00003 0.00453 -0.01217 -0.00756 4.47103 R19 2.66470 0.00029 -0.00086 0.00008 -0.00081 2.66390 R20 2.65983 0.00027 -0.00109 0.00006 -0.00103 2.65879 A1 2.10685 0.00000 0.00001 -0.00001 0.00001 2.10686 A2 2.12935 0.00000 0.00004 0.00001 0.00005 2.12940 A3 2.04698 0.00000 -0.00005 -0.00001 -0.00006 2.04693 A4 2.12766 0.00001 -0.00026 -0.00015 -0.00038 2.12728 A5 2.11906 0.00000 0.00032 0.00029 0.00056 2.11962 A6 2.03632 -0.00001 -0.00007 -0.00014 -0.00018 2.03614 A7 2.12795 0.00000 -0.00018 -0.00013 -0.00030 2.12765 A8 2.12115 0.00000 0.00023 0.00026 0.00045 2.12159 A9 2.03383 0.00000 -0.00004 -0.00012 -0.00014 2.03369 A10 2.10355 0.00000 0.00014 -0.00004 0.00011 2.10365 A11 2.04791 0.00000 -0.00005 0.00002 -0.00004 2.04788 A12 2.13171 0.00000 -0.00008 0.00002 -0.00007 2.13164 A13 2.03031 -0.00001 0.00052 -0.00004 0.00052 2.03083 A14 2.11130 0.00000 0.00003 -0.00076 -0.00052 2.11078 A15 2.14127 0.00001 -0.00051 0.00079 0.00001 2.14129 A16 2.03030 0.00001 0.00049 0.00013 0.00061 2.03090 A17 2.11132 -0.00003 -0.00025 -0.00050 -0.00063 2.11069 A18 2.14098 0.00002 -0.00025 0.00040 0.00005 2.14103 A19 2.15125 -0.00002 0.00031 0.00023 0.00029 2.15154 A20 2.15050 -0.00001 0.00066 -0.00037 0.00020 2.15069 A21 1.73356 0.00004 0.00413 0.00216 0.00624 1.73980 A22 1.97838 0.00001 -0.00005 0.00016 -0.00002 1.97836 A23 1.49127 -0.00004 -0.01400 -0.00629 -0.02027 1.47100 A24 1.54645 0.00018 0.00373 0.00370 0.00746 1.55391 A25 2.16057 0.00007 0.00020 0.00012 0.00022 2.16079 A26 2.15415 -0.00005 -0.00004 -0.00001 0.00001 2.15416 A27 1.96805 -0.00002 -0.00013 -0.00011 -0.00019 1.96786 A28 2.30244 0.00008 0.01282 0.00450 0.01711 2.31955 A29 1.61773 -0.00013 -0.02045 -0.00392 -0.02467 1.59305 A30 1.83601 0.00014 0.00469 0.00433 0.00913 1.84514 A31 2.40366 -0.00006 0.00334 -0.00010 0.00300 2.40666 A32 2.03260 0.00006 0.00907 0.00345 0.01231 2.04491 D1 -3.13756 0.00001 -0.00117 0.00001 -0.00118 -3.13874 D2 0.02244 0.00000 -0.00053 -0.00006 -0.00061 0.02183 D3 0.00295 0.00001 -0.00087 -0.00005 -0.00093 0.00202 D4 -3.12024 -0.00001 -0.00023 -0.00012 -0.00035 -3.12059 D5 0.10967 0.00000 -0.00181 -0.00060 -0.00240 0.10727 D6 -3.03779 0.00000 -0.00153 -0.00053 -0.00204 -3.03983 D7 -3.03089 0.00000 -0.00210 -0.00054 -0.00264 -3.03353 D8 0.10484 0.00000 -0.00181 -0.00047 -0.00229 0.10256 D9 -0.26101 0.00001 0.00416 0.00136 0.00550 -0.25551 D10 2.85470 0.00002 0.00531 0.00064 0.00592 2.86062 D11 2.89806 0.00000 0.00476 0.00129 0.00605 2.90412 D12 -0.26941 0.00000 0.00592 0.00058 0.00646 -0.26294 D13 3.13100 0.00000 0.00050 0.00013 0.00063 3.13164 D14 -0.00444 0.00000 0.00020 0.00005 0.00026 -0.00418 D15 0.01488 0.00000 0.00022 -0.00010 0.00013 0.01501 D16 -3.12057 0.00000 -0.00008 -0.00017 -0.00025 -3.12082 D17 -0.25359 0.00001 0.00343 0.00136 0.00477 -0.24882 D18 2.85227 0.00002 0.00326 0.00219 0.00545 2.85772 D19 2.91216 0.00000 0.00316 0.00114 0.00429 2.91645 D20 -0.26517 0.00001 0.00299 0.00197 0.00498 -0.26019 D21 0.36451 -0.00001 -0.00545 -0.00199 -0.00740 0.35711 D22 -2.74069 -0.00002 -0.00527 -0.00281 -0.00808 -2.74877 D23 -2.75072 -0.00002 -0.00663 -0.00123 -0.00781 -2.75853 D24 0.42727 -0.00003 -0.00646 -0.00205 -0.00849 0.41878 D25 -3.05837 0.00007 -0.00163 -0.00115 -0.00279 -3.06116 D26 -0.00631 -0.00015 0.00508 -0.00087 0.00425 -0.00206 D27 1.64259 0.00009 0.01251 0.00498 0.01755 1.66014 D28 0.05566 0.00007 -0.00038 -0.00193 -0.00234 0.05332 D29 3.10772 -0.00014 0.00633 -0.00164 0.00469 3.11241 D30 -1.52656 0.00009 0.01375 0.00421 0.01799 -1.50856 D31 -3.07207 -0.00003 -0.00127 -0.00095 -0.00210 -3.07417 D32 0.03626 0.00001 0.00003 -0.00065 -0.00051 0.03574 D33 0.03147 -0.00002 -0.00144 -0.00008 -0.00136 0.03011 D34 3.13980 0.00002 -0.00014 0.00022 0.00022 3.14002 D35 1.47983 -0.00010 0.01586 0.00365 0.01933 1.49916 D36 -0.98606 -0.00002 0.02059 0.00390 0.02430 -0.96176 D37 -0.66667 -0.00007 0.01766 0.00430 0.02190 -0.64478 D38 -3.13257 0.00001 0.02239 0.00454 0.02687 -3.10570 D39 -2.64867 -0.00007 0.01737 0.00411 0.02146 -2.62720 D40 1.16862 0.00001 0.02210 0.00436 0.02643 1.19506 D41 1.04528 0.00006 0.01456 -0.00166 0.01314 1.05842 D42 -2.06621 0.00003 0.01338 -0.00194 0.01170 -2.05451 D43 -1.03779 0.00005 0.02136 0.01135 0.03318 -1.00461 D44 -0.29332 -0.00005 -0.02127 -0.00808 -0.02915 -0.32247 D45 1.73497 -0.00003 -0.03729 -0.00610 -0.04352 1.69145 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.107909 0.001800 NO RMS Displacement 0.023860 0.001200 NO Predicted change in Energy=-4.190057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413054 -1.533920 -0.175213 2 6 0 -1.197455 -1.476782 0.402320 3 6 0 -2.563078 0.893951 -0.341134 4 6 0 -3.142737 -0.311495 -0.499770 5 1 0 -2.891945 -2.480999 -0.419854 6 1 0 -0.635280 -2.376422 0.650193 7 1 0 -3.083393 1.819655 -0.584851 8 1 0 -4.158608 -0.420495 -0.874770 9 6 0 -0.572241 -0.189088 0.751880 10 6 0 -1.177563 1.025752 0.143247 11 6 0 0.468530 -0.134085 1.600493 12 6 0 -0.501696 2.175732 -0.004159 13 1 0 0.909483 0.793218 1.939065 14 1 0 0.897808 -1.007551 2.067378 15 1 0 0.537580 2.305843 0.279626 16 1 0 -0.928670 3.064553 -0.445565 17 16 0 2.620428 -0.139922 -0.277464 18 8 0 2.541262 1.260265 -0.420247 19 8 0 2.427441 -1.283006 -1.074764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347031 0.000000 3 C 2.438154 2.835141 0.000000 4 C 1.460170 2.440447 1.346948 0.000000 5 H 1.089102 2.134413 3.391849 2.185414 0.000000 6 H 2.133445 1.089419 3.923579 3.445821 2.499695 7 H 3.444361 3.923999 1.089520 2.133673 4.308074 8 H 2.185418 3.393395 2.135007 1.088348 2.461109 9 C 2.461030 1.473513 2.516165 2.861654 3.465090 10 C 2.860031 2.515987 1.473650 2.462439 3.943791 11 C 3.662813 2.452338 3.743985 4.181367 4.569749 12 C 4.176610 3.740343 2.450676 3.661561 5.250832 13 H 4.574385 3.457409 4.155495 4.856830 5.543993 14 H 4.033372 2.717117 4.625405 4.837432 4.766508 15 H 4.863836 4.163370 3.463071 4.582865 5.929989 16 H 4.839674 4.627621 2.719137 4.037664 5.882878 17 S 5.223948 4.101894 5.285989 5.770003 5.990591 18 O 5.693221 4.705958 5.118078 5.897846 6.596726 19 O 4.929761 3.919081 5.493872 5.683426 5.491808 6 7 8 9 10 6 H 0.000000 7 H 5.012550 0.000000 8 H 4.308713 2.501682 0.000000 9 C 2.190603 3.482497 3.944816 0.000000 10 C 3.482219 2.189200 3.466211 1.487510 0.000000 11 C 2.673862 4.605322 5.255413 1.344014 2.485642 12 C 4.600883 2.670048 4.568519 2.483736 1.342006 13 H 3.754211 4.833921 5.922526 2.137719 2.763114 14 H 2.496513 5.556742 5.879474 2.135758 3.484791 15 H 4.841128 3.754350 5.551552 2.771174 2.144516 16 H 5.557964 2.492389 4.770983 3.485268 2.136670 17 S 4.057353 6.038875 6.811082 3.354862 3.995064 18 O 4.945882 5.654799 6.922413 3.628829 3.768578 19 O 3.681208 6.343171 6.645297 3.678502 4.450839 11 12 13 14 15 11 C 0.000000 12 C 2.975148 0.000000 13 H 1.081186 2.771082 0.000000 14 H 1.079446 4.047613 1.805373 0.000000 15 H 2.775375 1.085153 2.275980 3.782116 0.000000 16 H 4.045962 1.080346 3.771502 5.121810 1.803173 17 S 2.856120 3.896743 2.951455 3.036196 3.260425 18 O 3.213070 3.204809 2.906405 3.745959 2.365966 19 O 3.509181 4.657135 3.962079 3.505526 4.276188 16 17 18 19 16 H 0.000000 17 S 4.784665 0.000000 18 O 3.911077 1.409673 0.000000 19 O 5.528168 1.406973 2.628607 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 -2.519511 -1.478056 -0.228981 2 6 0 -1.328199 -1.450555 0.399120 3 6 0 -2.582558 0.950323 -0.437773 4 6 0 -3.194272 -0.238297 -0.602872 5 1 0 -3.018478 -2.413137 -0.479580 6 1 0 -0.806861 -2.363613 0.684368 7 1 0 -3.061416 1.888150 -0.717472 8 1 0 -4.196410 -0.320717 -1.019317 9 6 0 -0.676367 -0.178062 0.755653 10 6 0 -1.215184 1.045437 0.103416 11 6 0 0.328835 -0.142606 1.647105 12 6 0 -0.496280 2.170493 -0.032259 13 1 0 0.785297 0.775480 1.990213 14 1 0 0.709065 -1.021624 2.145057 15 1 0 0.533779 2.271754 0.293750 16 1 0 -0.874784 3.065201 -0.504890 17 16 0 2.556862 -0.248601 -0.136733 18 8 0 2.529837 1.150866 -0.303878 19 8 0 2.360319 -1.397859 -0.924229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7149718 0.6001501 0.5126406 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 326.7937787935 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002897 0.001891 0.001950 Ang= -0.46 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) = -0.136042328779E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9996 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 -0.000010937 0.000034385 -0.000011703 2 6 -0.000026504 0.000054019 0.000027496 3 6 0.000015891 -0.000014218 -0.000001687 4 6 0.000022568 -0.000004454 0.000012237 5 1 -0.000000267 -0.000000899 -0.000000071 6 1 0.000027136 -0.000016829 -0.000001460 7 1 0.000002526 -0.000001898 -0.000001992 8 1 0.000000280 -0.000000118 -0.000000102 9 6 -0.000317636 0.000042007 -0.000130647 10 6 0.000032287 0.000074594 -0.000012193 11 6 0.000108670 -0.000031061 0.000138655 12 6 -0.000049982 -0.000111389 0.000013695 13 1 0.000036774 0.000033424 0.000039653 14 1 -0.000100873 -0.000076220 0.000177054 15 1 -0.000016580 0.000018548 -0.000016724 16 1 -0.000001799 -0.000019770 0.000001734 17 16 0.000348034 -0.000017309 -0.000071174 18 8 -0.000074974 0.000206348 -0.000002569 19 8 0.000005385 -0.000169158 -0.000160203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348034 RMS 0.000090150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362898 RMS 0.000069466 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.29D-05 DEPred=-4.19D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.4270D+00 4.1892D-01 Trust test= 1.26D+00 RLast= 1.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00123 0.00252 0.00372 0.00749 Eigenvalues --- 0.00830 0.01028 0.01191 0.01752 0.01892 Eigenvalues --- 0.01975 0.02232 0.02257 0.02335 0.02520 Eigenvalues --- 0.02888 0.03037 0.03123 0.03396 0.03790 Eigenvalues --- 0.04478 0.05367 0.05925 0.08981 0.10375 Eigenvalues --- 0.10708 0.10898 0.11025 0.11121 0.13594 Eigenvalues --- 0.14590 0.14650 0.16264 0.24919 0.26036 Eigenvalues --- 0.26106 0.26159 0.27285 0.27612 0.27744 Eigenvalues --- 0.27972 0.32007 0.38157 0.38698 0.41423 Eigenvalues --- 0.49341 0.52486 0.65726 0.68235 0.70827 Eigenvalues --- 0.73476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.32679513D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.54865 -2.32747 -0.67550 0.46336 -0.00905 Iteration 1 RMS(Cart)= 0.05985200 RMS(Int)= 0.00481313 Iteration 2 RMS(Cart)= 0.00655705 RMS(Int)= 0.00051582 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00051564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54552 0.00000 -0.00014 0.00005 -0.00002 2.54550 R2 2.75932 -0.00004 -0.00034 -0.00003 -0.00018 2.75914 R3 2.05811 0.00000 -0.00016 0.00002 -0.00015 2.05796 R4 2.05870 0.00003 -0.00051 0.00010 -0.00041 2.05829 R5 2.78454 -0.00004 0.00039 -0.00013 0.00015 2.78468 R6 2.54536 -0.00003 -0.00011 0.00003 0.00003 2.54540 R7 2.05889 0.00000 0.00008 0.00002 0.00010 2.05899 R8 2.78480 -0.00002 0.00000 0.00003 -0.00004 2.78476 R9 2.05668 0.00000 -0.00002 0.00001 -0.00002 2.05666 R10 2.81099 -0.00003 0.00029 -0.00009 0.00021 2.81120 R11 2.53982 0.00030 -0.00140 0.00029 -0.00123 2.53859 R12 2.53602 -0.00012 -0.00007 0.00010 0.00040 2.53642 R13 2.04314 0.00006 -0.00041 0.00023 -0.00018 2.04297 R14 2.03986 0.00010 -0.00116 0.00016 -0.00100 2.03886 R15 5.39728 0.00036 0.24440 0.00010 0.24425 5.64153 R16 2.05064 0.00001 -0.00001 0.00031 0.00052 2.05116 R17 2.04156 -0.00002 -0.00027 0.00003 -0.00024 2.04132 R18 4.47103 0.00001 -0.02461 -0.01294 -0.03745 4.43358 R19 2.66390 0.00021 -0.00221 0.00015 -0.00233 2.66157 R20 2.65879 0.00023 -0.00267 0.00013 -0.00254 2.65626 A1 2.10686 0.00000 -0.00001 -0.00002 0.00000 2.10685 A2 2.12940 0.00000 0.00016 -0.00001 0.00014 2.12954 A3 2.04693 0.00000 -0.00016 0.00004 -0.00013 2.04680 A4 2.12728 0.00001 -0.00084 0.00002 -0.00069 2.12660 A5 2.11962 0.00001 0.00131 0.00004 0.00109 2.12070 A6 2.03614 -0.00001 -0.00049 -0.00006 -0.00042 2.03572 A7 2.12765 0.00000 -0.00070 -0.00003 -0.00064 2.12701 A8 2.12159 0.00000 0.00108 0.00005 0.00096 2.12255 A9 2.03369 0.00000 -0.00035 -0.00002 -0.00029 2.03340 A10 2.10365 -0.00001 0.00027 -0.00004 0.00032 2.10397 A11 2.04788 0.00000 -0.00011 0.00004 -0.00012 2.04776 A12 2.13164 0.00000 -0.00016 0.00000 -0.00020 2.13145 A13 2.03083 -0.00001 0.00120 0.00006 0.00148 2.03230 A14 2.11078 -0.00001 -0.00117 -0.00007 -0.00022 2.11056 A15 2.14129 0.00001 -0.00002 0.00000 -0.00125 2.14004 A16 2.03090 0.00001 0.00135 -0.00002 0.00126 2.03216 A17 2.11069 -0.00002 -0.00142 -0.00007 -0.00086 2.10983 A18 2.14103 0.00002 0.00014 0.00010 -0.00034 2.14070 A19 2.15154 -0.00001 0.00052 0.00019 0.00012 2.15166 A20 2.15069 0.00000 0.00044 0.00070 0.00131 2.15200 A21 1.73980 0.00004 0.01653 0.00134 0.01740 1.75720 A22 1.97836 0.00000 0.00021 -0.00087 -0.00041 1.97795 A23 1.47100 -0.00006 -0.05294 -0.00415 -0.05694 1.41406 A24 1.55391 0.00013 0.01967 0.00228 0.02201 1.57591 A25 2.16079 0.00005 0.00040 0.00005 -0.00034 2.16045 A26 2.15416 -0.00003 0.00014 0.00002 0.00055 2.15471 A27 1.96786 -0.00001 -0.00044 -0.00007 -0.00013 1.96773 A28 2.31955 0.00007 0.04743 0.00515 0.05146 2.37101 A29 1.59305 -0.00010 -0.06415 -0.00347 -0.06958 1.52348 A30 1.84514 0.00012 0.02396 0.00512 0.02964 1.87479 A31 2.40666 -0.00004 0.00740 0.00071 0.00787 2.41453 A32 2.04491 0.00005 0.03253 0.00255 0.03251 2.07742 D1 -3.13874 0.00001 -0.00291 0.00020 -0.00274 -3.14148 D2 0.02183 0.00000 -0.00141 -0.00009 -0.00153 0.02030 D3 0.00202 0.00001 -0.00228 0.00019 -0.00210 -0.00008 D4 -3.12059 -0.00001 -0.00078 -0.00009 -0.00089 -3.12148 D5 0.10727 0.00000 -0.00564 0.00004 -0.00561 0.10166 D6 -3.03983 0.00000 -0.00478 0.00002 -0.00473 -3.04456 D7 -3.03353 0.00000 -0.00624 0.00004 -0.00622 -3.03975 D8 0.10256 0.00000 -0.00537 0.00002 -0.00535 0.09721 D9 -0.25551 0.00001 0.01286 0.00017 0.01303 -0.24248 D10 2.86062 0.00001 0.01357 -0.00008 0.01346 2.87407 D11 2.90412 0.00000 0.01429 -0.00010 0.01419 2.91830 D12 -0.26294 0.00000 0.01500 -0.00035 0.01461 -0.24833 D13 3.13164 0.00000 0.00152 -0.00003 0.00153 3.13316 D14 -0.00418 0.00000 0.00061 0.00000 0.00061 -0.00357 D15 0.01501 0.00000 0.00036 -0.00010 0.00030 0.01530 D16 -3.12082 0.00000 -0.00055 -0.00008 -0.00062 -3.12143 D17 -0.24882 0.00001 0.01109 0.00020 0.01128 -0.23754 D18 2.85772 0.00002 0.01305 0.00024 0.01336 2.87108 D19 2.91645 0.00000 0.01000 0.00013 0.01012 2.92657 D20 -0.26019 0.00001 0.01196 0.00017 0.01220 -0.24799 D21 0.35711 -0.00001 -0.01728 -0.00022 -0.01743 0.33968 D22 -2.74877 -0.00002 -0.01924 -0.00026 -0.01955 -2.76831 D23 -2.75853 -0.00001 -0.01798 0.00003 -0.01788 -2.77641 D24 0.41878 -0.00002 -0.01995 -0.00001 -0.02000 0.39879 D25 -3.06116 0.00002 -0.00790 -0.00142 -0.00941 -3.07057 D26 -0.00206 -0.00012 0.00998 -0.00115 0.00886 0.00680 D27 1.66014 0.00007 0.04510 0.00268 0.04794 1.70808 D28 0.05332 0.00003 -0.00713 -0.00168 -0.00892 0.04440 D29 3.11241 -0.00011 0.01075 -0.00141 0.00936 3.12177 D30 -1.50856 0.00007 0.04587 0.00242 0.04843 -1.46013 D31 -3.07417 -0.00003 -0.00477 -0.00014 -0.00471 -3.07888 D32 0.03574 0.00000 -0.00098 -0.00024 -0.00104 0.03471 D33 0.03011 -0.00002 -0.00265 -0.00010 -0.00246 0.02765 D34 3.14002 0.00001 0.00113 -0.00020 0.00121 3.14123 D35 1.49916 -0.00007 0.04979 0.00394 0.05230 1.55146 D36 -0.96176 -0.00002 0.06295 0.00285 0.06507 -0.89669 D37 -0.64478 -0.00005 0.05672 0.00434 0.06028 -0.58450 D38 -3.10570 -0.00001 0.06988 0.00325 0.07305 -3.03265 D39 -2.62720 -0.00004 0.05536 0.00522 0.06027 -2.56693 D40 1.19506 0.00001 0.06851 0.00413 0.07305 1.26810 D41 1.05842 0.00004 0.03085 -0.00215 0.02921 1.08763 D42 -2.05451 0.00002 0.02742 -0.00206 0.02588 -2.02863 D43 -1.00461 0.00005 0.08956 0.01101 0.10234 -0.90227 D44 -0.32247 -0.00005 -0.07671 -0.00763 -0.08355 -0.40602 D45 1.69145 0.00000 -0.11392 -0.00340 -0.11775 1.57369 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.279494 0.001800 NO RMS Displacement 0.064534 0.001200 NO Predicted change in Energy=-4.559099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457186 -1.538293 -0.142141 2 6 0 -1.245043 -1.489895 0.443377 3 6 0 -2.562924 0.887838 -0.361334 4 6 0 -3.161302 -0.310746 -0.501548 5 1 0 -2.952302 -2.481763 -0.367308 6 1 0 -0.703492 -2.393815 0.719074 7 1 0 -3.065329 1.816574 -0.630045 8 1 0 -4.174586 -0.410250 -0.886040 9 6 0 -0.596220 -0.206719 0.765807 10 6 0 -1.181288 1.007868 0.136926 11 6 0 0.448418 -0.153890 1.608759 12 6 0 -0.491191 2.149163 -0.013934 13 1 0 0.912255 0.771246 1.921386 14 1 0 0.870163 -1.025461 2.084737 15 1 0 0.545429 2.271538 0.283716 16 1 0 -0.902830 3.038300 -0.468752 17 16 0 2.719587 -0.093604 -0.327886 18 8 0 2.596625 1.309458 -0.325716 19 8 0 2.538027 -1.162344 -1.222666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347021 0.000000 3 C 2.438306 2.835134 0.000000 4 C 1.460076 2.440353 1.346967 0.000000 5 H 1.089025 2.134419 3.392030 2.185181 0.000000 6 H 2.132851 1.089200 3.923521 3.445275 2.499021 7 H 3.444274 3.924082 1.089572 2.133357 4.307843 8 H 2.185252 3.393406 2.134901 1.088338 2.460533 9 C 2.461839 1.473592 2.517226 2.862980 3.465674 10 C 2.861595 2.517299 1.473631 2.463097 3.945664 11 C 3.663981 2.451700 3.746284 4.184265 4.570419 12 C 4.180778 3.744351 2.450246 3.663115 5.256179 13 H 4.576598 3.457052 4.159480 4.861603 5.545718 14 H 4.036488 2.717325 4.629262 4.842767 4.769128 15 H 4.869482 4.168892 3.463029 4.585268 5.937325 16 H 4.844368 4.631807 2.718812 4.039539 5.889119 17 S 5.377789 4.273496 5.373014 5.887458 6.154282 18 O 5.803825 4.815215 5.176870 5.984120 6.720542 19 O 5.124551 4.146638 5.564606 5.807545 5.711061 6 7 8 9 10 6 H 0.000000 7 H 5.012562 0.000000 8 H 4.308063 2.500946 0.000000 9 C 2.190223 3.484052 3.946482 0.000000 10 C 3.484054 2.189032 3.466605 1.487621 0.000000 11 C 2.671273 4.608838 5.259458 1.343364 2.484334 12 C 4.606628 2.667658 4.569306 2.483789 1.342217 13 H 3.751507 4.839803 5.929041 2.137119 2.761016 14 H 2.492753 5.561952 5.886721 2.135461 3.483797 15 H 4.849212 3.752269 5.553274 2.770836 2.144752 16 H 5.564040 2.488982 4.771898 3.485440 2.137064 17 S 4.254947 6.099618 6.923974 3.493356 4.079966 18 O 5.069180 5.692759 7.008613 3.699253 3.818065 19 O 3.974207 6.373598 6.762997 3.832850 4.515707 11 12 13 14 15 11 C 0.000000 12 C 2.969857 0.000000 13 H 1.081091 2.759308 0.000000 14 H 1.078916 4.041775 1.804609 0.000000 15 H 2.765475 1.085427 2.251089 3.770853 0.000000 16 H 4.041287 1.080218 3.761227 5.116441 1.803216 17 S 2.985372 3.929079 3.012248 3.179541 3.270308 18 O 3.240120 3.215108 2.859413 3.773964 2.346148 19 O 3.660658 4.647931 4.033232 3.706672 4.246313 16 17 18 19 16 H 0.000000 17 S 4.790675 0.000000 18 O 3.905834 1.408441 0.000000 19 O 5.482088 1.405632 2.630163 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 -2.612939 -1.445310 -0.225458 2 6 0 -1.434019 -1.449820 0.426148 3 6 0 -2.580116 0.979292 -0.481522 4 6 0 -3.231387 -0.189138 -0.639436 5 1 0 -3.143298 -2.365621 -0.465714 6 1 0 -0.956225 -2.375825 0.743300 7 1 0 -3.017971 1.928183 -0.789834 8 1 0 -4.225753 -0.242674 -1.078584 9 6 0 -0.738085 -0.196628 0.767703 10 6 0 -1.223657 1.036253 0.091508 11 6 0 0.259860 -0.184072 1.666912 12 6 0 -0.467874 2.138186 -0.035314 13 1 0 0.753258 0.720913 1.992975 14 1 0 0.608842 -1.068479 2.176908 15 1 0 0.555734 2.211994 0.318143 16 1 0 -0.807030 3.039950 -0.523848 17 16 0 2.634326 -0.270745 -0.140528 18 8 0 2.584571 1.136632 -0.163345 19 8 0 2.446995 -1.342770 -1.030174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7172943 0.5715242 0.4966448 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 325.0581433192 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.009003 0.005015 0.004781 Ang= -1.30 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) = -0.136976997896E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9996 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 0.000001955 0.000076630 -0.000009139 2 6 -0.000067046 0.000076122 0.000029707 3 6 0.000021755 -0.000045006 -0.000008003 4 6 0.000064286 0.000004733 0.000028022 5 1 0.000000401 0.000002975 0.000000247 6 1 0.000035416 -0.000021700 -0.000002075 7 1 0.000006631 -0.000008289 -0.000001802 8 1 0.000003637 -0.000001064 0.000001706 9 6 -0.000296348 0.000106914 -0.000162567 10 6 0.000074598 0.000243694 -0.000069453 11 6 0.000181241 -0.000133339 0.000136324 12 6 -0.000147527 -0.000274652 0.000020910 13 1 0.000079220 0.000027821 0.000061612 14 1 -0.000091163 -0.000066100 0.000174509 15 1 -0.000064324 0.000067149 -0.000031440 16 1 -0.000005298 -0.000054524 0.000012385 17 16 0.000260351 -0.000141529 0.000035378 18 8 -0.000091669 0.000329967 0.000015038 19 8 0.000033886 -0.000189801 -0.000231359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329967 RMS 0.000114926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362690 RMS 0.000088989 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.35D-05 DEPred=-4.56D-05 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 1.4270D+00 1.1234D+00 Trust test= 2.05D+00 RLast= 3.74D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00095 0.00198 0.00356 0.00748 Eigenvalues --- 0.00829 0.01028 0.01185 0.01745 0.01890 Eigenvalues --- 0.01975 0.02229 0.02258 0.02334 0.02516 Eigenvalues --- 0.02888 0.03033 0.03121 0.03350 0.03768 Eigenvalues --- 0.04447 0.05362 0.05927 0.08988 0.10376 Eigenvalues --- 0.10743 0.10900 0.11024 0.11131 0.13599 Eigenvalues --- 0.14591 0.14650 0.16264 0.24907 0.26040 Eigenvalues --- 0.26104 0.26159 0.27285 0.27611 0.27739 Eigenvalues --- 0.27972 0.31979 0.38158 0.38694 0.41417 Eigenvalues --- 0.49302 0.52459 0.65726 0.68191 0.70813 Eigenvalues --- 0.73542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.00182795D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.28938 3.76418 -2.09425 -0.90349 0.52293 Iteration 1 RMS(Cart)= 0.01603585 RMS(Int)= 0.00042815 Iteration 2 RMS(Cart)= 0.00013685 RMS(Int)= 0.00040770 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00040770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54550 -0.00004 -0.00011 0.00006 0.00001 2.54551 R2 2.75914 -0.00008 -0.00010 0.00004 0.00009 2.75923 R3 2.05796 0.00000 0.00002 0.00001 0.00003 2.05799 R4 2.05829 0.00004 0.00001 0.00006 0.00007 2.05836 R5 2.78468 -0.00006 0.00017 -0.00012 -0.00004 2.78465 R6 2.54540 -0.00008 -0.00014 0.00006 0.00001 2.54541 R7 2.05899 -0.00001 -0.00004 0.00001 -0.00003 2.05896 R8 2.78476 -0.00006 0.00004 0.00003 0.00002 2.78478 R9 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R10 2.81120 0.00001 -0.00001 -0.00001 -0.00001 2.81118 R11 2.53859 0.00034 0.00012 0.00018 0.00023 2.53882 R12 2.53642 -0.00033 -0.00056 0.00025 -0.00003 2.53640 R13 2.04297 0.00008 -0.00015 0.00016 0.00001 2.04297 R14 2.03886 0.00009 0.00011 0.00011 0.00021 2.03907 R15 5.64153 0.00026 -0.05902 0.00096 -0.05828 5.58325 R16 2.05116 -0.00001 -0.00061 0.00037 -0.00007 2.05109 R17 2.04132 -0.00005 0.00003 0.00003 0.00006 2.04138 R18 4.43358 0.00004 0.02317 -0.01538 0.00789 4.44147 R19 2.66157 0.00036 0.00072 -0.00010 0.00042 2.66199 R20 2.65626 0.00029 0.00053 0.00000 0.00052 2.65678 A1 2.10685 0.00001 -0.00001 -0.00002 -0.00001 2.10685 A2 2.12954 -0.00001 0.00000 -0.00001 -0.00002 2.12952 A3 2.04680 -0.00001 0.00001 0.00002 0.00002 2.04682 A4 2.12660 0.00001 0.00005 0.00007 0.00022 2.12682 A5 2.12070 0.00002 -0.00009 -0.00004 -0.00035 2.12036 A6 2.03572 -0.00002 0.00005 -0.00002 0.00013 2.03585 A7 2.12701 0.00000 0.00013 0.00000 0.00020 2.12721 A8 2.12255 0.00001 -0.00016 0.00000 -0.00030 2.12225 A9 2.03340 0.00000 0.00002 0.00000 0.00010 2.03349 A10 2.10397 0.00000 -0.00012 -0.00001 -0.00006 2.10391 A11 2.04776 0.00000 0.00003 0.00002 0.00001 2.04778 A12 2.13145 0.00000 0.00009 -0.00001 0.00005 2.13149 A13 2.03230 -0.00004 -0.00065 0.00009 -0.00039 2.03191 A14 2.11056 -0.00006 -0.00081 0.00023 0.00024 2.11080 A15 2.14004 0.00010 0.00147 -0.00034 0.00015 2.14019 A16 2.03216 0.00002 -0.00028 -0.00008 -0.00041 2.03176 A17 2.10983 -0.00005 -0.00027 0.00008 0.00032 2.11015 A18 2.14070 0.00003 0.00052 0.00001 0.00007 2.14076 A19 2.15166 -0.00001 0.00026 0.00006 -0.00012 2.15155 A20 2.15200 0.00002 -0.00121 0.00080 -0.00029 2.15171 A21 1.75720 -0.00002 -0.00509 0.00125 -0.00420 1.75300 A22 1.97795 -0.00002 0.00079 -0.00080 0.00019 1.97815 A23 1.41406 -0.00004 0.01889 -0.00465 0.01434 1.42841 A24 1.57591 0.00015 -0.00802 0.00192 -0.00603 1.56989 A25 2.16045 0.00004 0.00080 -0.00013 0.00004 2.16049 A26 2.15471 -0.00005 -0.00055 0.00013 -0.00010 2.15461 A27 1.96773 0.00001 -0.00027 0.00000 0.00004 1.96777 A28 2.37101 0.00004 -0.01611 0.00610 -0.01089 2.36012 A29 1.52348 -0.00011 0.02274 -0.00400 0.01715 1.54063 A30 1.87479 0.00020 -0.01361 0.00491 -0.00833 1.86645 A31 2.41453 -0.00008 -0.00261 0.00130 -0.00168 2.41285 A32 2.07742 0.00004 -0.00808 0.00226 -0.00772 2.06970 D1 -3.14148 0.00002 0.00054 0.00011 0.00062 -3.14086 D2 0.02030 0.00000 0.00053 -0.00009 0.00042 0.02072 D3 -0.00008 0.00001 0.00037 0.00011 0.00047 0.00039 D4 -3.12148 0.00000 0.00035 -0.00008 0.00027 -3.12121 D5 0.10166 0.00000 0.00152 0.00015 0.00168 0.10334 D6 -3.04456 0.00000 0.00128 0.00017 0.00147 -3.04309 D7 -3.03975 0.00000 0.00169 0.00015 0.00182 -3.03793 D8 0.09721 0.00000 0.00145 0.00016 0.00161 0.09882 D9 -0.24248 0.00002 -0.00381 -0.00011 -0.00392 -0.24639 D10 2.87407 0.00002 -0.00347 -0.00052 -0.00403 2.87004 D11 2.91830 0.00000 -0.00382 -0.00029 -0.00411 2.91419 D12 -0.24833 0.00000 -0.00348 -0.00071 -0.00423 -0.25256 D13 3.13316 0.00000 -0.00042 0.00003 -0.00037 3.13280 D14 -0.00357 0.00000 -0.00017 0.00002 -0.00015 -0.00372 D15 0.01530 0.00000 0.00001 -0.00003 0.00000 0.01530 D16 -3.12143 0.00000 0.00026 -0.00005 0.00022 -3.12121 D17 -0.23754 0.00001 -0.00336 -0.00013 -0.00350 -0.24105 D18 2.87108 0.00002 -0.00411 -0.00008 -0.00415 2.86693 D19 2.92657 0.00000 -0.00295 -0.00019 -0.00316 2.92341 D20 -0.24799 0.00001 -0.00371 -0.00014 -0.00380 -0.25179 D21 0.33968 -0.00002 0.00504 0.00021 0.00531 0.34499 D22 -2.76831 -0.00003 0.00583 0.00016 0.00596 -2.76235 D23 -2.77641 -0.00003 0.00474 0.00062 0.00543 -2.77098 D24 0.39879 -0.00003 0.00552 0.00058 0.00608 0.40487 D25 -3.07057 0.00001 0.00419 -0.00179 0.00234 -3.06823 D26 0.00680 -0.00010 -0.00147 -0.00044 -0.00187 0.00493 D27 1.70808 0.00007 -0.01535 0.00299 -0.01222 1.69587 D28 0.04440 0.00001 0.00452 -0.00223 0.00221 0.04661 D29 3.12177 -0.00010 -0.00115 -0.00088 -0.00200 3.11977 D30 -1.46013 0.00008 -0.01502 0.00256 -0.01235 -1.47248 D31 -3.07888 -0.00005 0.00130 -0.00012 0.00138 -3.07750 D32 0.03471 0.00000 0.00044 -0.00020 0.00042 0.03513 D33 0.02765 -0.00004 0.00049 -0.00007 0.00069 0.02834 D34 3.14123 0.00001 -0.00038 -0.00015 -0.00027 3.14096 D35 1.55146 -0.00012 -0.01521 0.00396 -0.01232 1.53914 D36 -0.89669 -0.00004 -0.01753 0.00279 -0.01539 -0.91208 D37 -0.58450 -0.00011 -0.01826 0.00455 -0.01424 -0.59874 D38 -3.03265 -0.00003 -0.02059 0.00338 -0.01732 -3.04996 D39 -2.56693 -0.00007 -0.01974 0.00539 -0.01451 -2.58144 D40 1.26810 0.00002 -0.02206 0.00421 -0.01759 1.25052 D41 1.08763 0.00005 -0.00586 -0.00225 -0.00763 1.08000 D42 -2.02863 0.00001 -0.00507 -0.00218 -0.00676 -2.03539 D43 -0.90227 0.00010 -0.03808 0.01211 -0.02448 -0.92675 D44 -0.40602 -0.00012 0.02747 -0.00828 0.01984 -0.38618 D45 1.57369 0.00001 0.03192 -0.00484 0.02673 1.60043 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.069087 0.001800 NO RMS Displacement 0.016028 0.001200 NO Predicted change in Energy=-2.348257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446218 -1.537339 -0.150637 2 6 0 -1.233086 -1.486829 0.432664 3 6 0 -2.563437 0.889501 -0.355694 4 6 0 -3.157054 -0.310891 -0.500633 5 1 0 -2.937155 -2.481756 -0.380998 6 1 0 -0.686125 -2.389764 0.700957 7 1 0 -3.070538 1.817603 -0.617616 8 1 0 -4.171163 -0.412732 -0.882331 9 6 0 -0.590460 -0.202393 0.762322 10 6 0 -1.180562 1.012335 0.138455 11 6 0 0.452860 -0.148739 1.607044 12 6 0 -0.493698 2.155590 -0.012207 13 1 0 0.910552 0.777199 1.926297 14 1 0 0.876778 -1.020693 2.080642 15 1 0 0.543852 2.279557 0.281386 16 1 0 -0.909096 3.044724 -0.463675 17 16 0 2.696244 -0.105389 -0.315089 18 8 0 2.584650 1.298452 -0.348370 19 8 0 2.510470 -1.193229 -1.186107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347027 0.000000 3 C 2.438306 2.835186 0.000000 4 C 1.460123 2.440395 1.346971 0.000000 5 H 1.089041 2.134427 3.392002 2.185251 0.000000 6 H 2.133019 1.089238 3.923568 3.445435 2.499245 7 H 3.444340 3.924103 1.089554 2.133462 4.307931 8 H 2.185303 3.393404 2.134933 1.088338 2.460685 9 C 2.461588 1.473573 2.516909 2.862558 3.465495 10 C 2.861170 2.516969 1.473640 2.462902 3.945139 11 C 3.663646 2.451951 3.745441 4.183309 4.570282 12 C 4.179619 3.743236 2.450466 3.662725 5.254661 13 H 4.575877 3.457159 4.157968 4.859975 5.545201 14 H 4.035819 2.717469 4.628137 4.841343 4.768696 15 H 4.867839 4.167259 3.463144 4.584613 5.935172 16 H 4.843144 4.630698 2.719098 4.039163 5.887431 17 S 5.340640 4.231683 5.353101 5.859843 6.114462 18 O 5.778446 4.789876 5.164310 5.964926 6.691889 19 O 5.075368 4.089111 5.547241 5.776610 5.655539 6 7 8 9 10 6 H 0.000000 7 H 5.012584 0.000000 8 H 4.308241 2.501169 0.000000 9 C 2.190322 3.483590 3.945955 0.000000 10 C 3.483555 2.189089 3.466484 1.487614 0.000000 11 C 2.672166 4.607596 5.258162 1.343484 2.484535 12 C 4.604983 2.668494 4.569151 2.483816 1.342204 13 H 3.752398 4.837666 5.926901 2.137165 2.761237 14 H 2.494103 5.560380 5.884771 2.135502 3.483955 15 H 4.846797 3.753054 5.552839 2.770927 2.144734 16 H 5.562351 2.490252 4.771829 3.485451 2.137022 17 S 4.206083 6.086476 6.897644 3.460151 4.060127 18 O 5.040039 5.685346 6.989583 3.683408 3.807319 19 O 3.900118 6.366784 6.733919 3.793929 4.499188 11 12 13 14 15 11 C 0.000000 12 C 2.971174 0.000000 13 H 1.081095 2.762187 0.000000 14 H 1.079030 4.043142 1.804821 0.000000 15 H 2.768081 1.085391 2.257716 3.773568 0.000000 16 H 4.042402 1.080250 3.763610 5.117667 1.803235 17 S 2.954530 3.921670 2.998578 3.144482 3.267498 18 O 3.234584 3.213085 2.872006 3.767673 2.350323 19 O 3.623039 4.649479 4.016140 3.656551 4.252219 16 17 18 19 16 H 0.000000 17 S 4.789965 0.000000 18 O 3.907560 1.408663 0.000000 19 O 5.493232 1.405909 2.629788 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 -2.590176 -1.453510 -0.225980 2 6 0 -1.407918 -1.450117 0.419569 3 6 0 -2.581424 0.972496 -0.470438 4 6 0 -3.222955 -0.201119 -0.629797 5 1 0 -3.112714 -2.377640 -0.468771 6 1 0 -0.919033 -2.373080 0.728713 7 1 0 -3.029685 1.918841 -0.771472 8 1 0 -4.219577 -0.261776 -1.062864 9 6 0 -0.723100 -0.191838 0.764790 10 6 0 -1.221788 1.038760 0.094019 11 6 0 0.276350 -0.173134 1.662398 12 6 0 -0.474611 2.146149 -0.036090 13 1 0 0.760237 0.735536 1.992457 14 1 0 0.633311 -1.056076 2.169643 15 1 0 0.551015 2.226378 0.309929 16 1 0 -0.823407 3.046214 -0.521028 17 16 0 2.615982 -0.265705 -0.139490 18 8 0 2.572938 1.141084 -0.197992 19 8 0 2.424298 -1.357738 -1.003956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7168188 0.5782867 0.5003699 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 325.4675079713 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002395 -0.001237 -0.001108 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136755069414E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9996 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 0.000000336 0.000073040 -0.000008892 2 6 -0.000063610 0.000074434 0.000029891 3 6 0.000023057 -0.000042324 -0.000006981 4 6 0.000061464 0.000005362 0.000026698 5 1 0.000000242 0.000002535 0.000000085 6 1 0.000033266 -0.000020750 -0.000002010 7 1 0.000005983 -0.000007638 -0.000001991 8 1 0.000003274 -0.000000918 0.000001463 9 6 -0.000289193 0.000109679 -0.000168310 10 6 0.000085728 0.000247088 -0.000066344 11 6 0.000170954 -0.000120877 0.000135935 12 6 -0.000147136 -0.000287578 0.000024850 13 1 0.000081265 0.000024673 0.000055736 14 1 -0.000086334 -0.000062987 0.000165793 15 1 -0.000068557 0.000056201 -0.000028073 16 1 -0.000005228 -0.000052752 0.000012248 17 16 0.000253084 -0.000146010 0.000034047 18 8 -0.000085495 0.000340765 0.000007884 19 8 0.000026898 -0.000191943 -0.000212030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340765 RMS 0.000114087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365664 RMS 0.000087129 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= 2.22D-05 DEPred=-2.35D-05 R=-9.45D-01 Trust test=-9.45D-01 RLast= 8.98D-02 DXMaxT set to 5.62D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- -0.00014 0.00090 0.00188 0.00354 0.00745 Eigenvalues --- 0.00826 0.01025 0.01181 0.01694 0.01889 Eigenvalues --- 0.01974 0.02213 0.02251 0.02327 0.02469 Eigenvalues --- 0.02874 0.03030 0.03118 0.03259 0.03762 Eigenvalues --- 0.04452 0.05354 0.05902 0.08974 0.10374 Eigenvalues --- 0.10689 0.10896 0.11024 0.11114 0.13586 Eigenvalues --- 0.14590 0.14650 0.16264 0.24908 0.26035 Eigenvalues --- 0.26104 0.26151 0.27284 0.27608 0.27732 Eigenvalues --- 0.27971 0.31957 0.38138 0.38692 0.41413 Eigenvalues --- 0.49193 0.52217 0.65722 0.68141 0.70762 Eigenvalues --- 0.73383 Use linear search instead of GDIIS. RFO step: Lambda=-3.42014084D-04 EMin=-1.35346900D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.562) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.10211842 RMS(Int)= 0.03056464 Iteration 2 RMS(Cart)= 0.03108954 RMS(Int)= 0.00857003 Iteration 3 RMS(Cart)= 0.01190972 RMS(Int)= 0.00113620 Iteration 4 RMS(Cart)= 0.00003137 RMS(Int)= 0.00113605 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00113605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54551 -0.00003 0.00000 -0.00034 -0.00014 2.54537 R2 2.75923 -0.00008 0.00000 -0.00134 -0.00084 2.75840 R3 2.05799 0.00000 0.00000 -0.00023 -0.00023 2.05776 R4 2.05836 0.00003 0.00000 -0.00031 -0.00031 2.05805 R5 2.78465 -0.00006 0.00000 0.00051 0.00021 2.78486 R6 2.54541 -0.00008 0.00000 -0.00033 -0.00002 2.54538 R7 2.05896 -0.00001 0.00000 0.00029 0.00029 2.05925 R8 2.78478 -0.00006 0.00000 0.00005 -0.00013 2.78464 R9 2.05666 0.00000 0.00000 -0.00001 -0.00001 2.05665 R10 2.81118 0.00000 0.00000 -0.00075 -0.00115 2.81003 R11 2.53882 0.00034 0.00000 -0.00176 -0.00220 2.53662 R12 2.53640 -0.00035 0.00000 -0.00067 0.00004 2.53643 R13 2.04297 0.00007 0.00000 -0.00019 -0.00019 2.04278 R14 2.03907 0.00009 0.00000 -0.00120 -0.00120 2.03787 R15 5.58325 0.00025 0.00000 0.50817 0.50729 6.09055 R16 2.05109 -0.00002 0.00000 0.00018 0.00089 2.05198 R17 2.04138 -0.00005 0.00000 -0.00054 -0.00054 2.04083 R18 4.44147 0.00004 0.00000 -0.04827 -0.04755 4.39392 R19 2.66199 0.00037 0.00000 -0.00213 -0.00221 2.65978 R20 2.65678 0.00028 0.00000 -0.00361 -0.00361 2.65317 A1 2.10685 0.00001 0.00000 -0.00018 -0.00017 2.10668 A2 2.12952 0.00000 0.00000 0.00024 0.00023 2.12975 A3 2.04682 -0.00001 0.00000 -0.00006 -0.00006 2.04676 A4 2.12682 0.00001 0.00000 -0.00211 -0.00171 2.12511 A5 2.12036 0.00002 0.00000 0.00359 0.00280 2.12315 A6 2.03585 -0.00002 0.00000 -0.00150 -0.00110 2.03474 A7 2.12721 0.00000 0.00000 -0.00198 -0.00171 2.12550 A8 2.12225 0.00001 0.00000 0.00315 0.00261 2.12486 A9 2.03349 0.00000 0.00000 -0.00110 -0.00083 2.03266 A10 2.10391 0.00000 0.00000 0.00027 0.00042 2.10432 A11 2.04778 0.00000 0.00000 0.00004 -0.00004 2.04774 A12 2.13149 0.00000 0.00000 -0.00030 -0.00037 2.13112 A13 2.03191 -0.00004 0.00000 0.00315 0.00361 2.03551 A14 2.11080 -0.00005 0.00000 -0.00482 -0.00215 2.10865 A15 2.14019 0.00009 0.00000 0.00171 -0.00143 2.13876 A16 2.03176 0.00002 0.00000 0.00340 0.00313 2.03489 A17 2.11015 -0.00005 0.00000 -0.00487 -0.00323 2.10692 A18 2.14076 0.00003 0.00000 0.00165 0.00027 2.14103 A19 2.15155 -0.00001 0.00000 0.00305 0.00177 2.15332 A20 2.15171 0.00002 0.00000 0.00061 0.00021 2.15193 A21 1.75300 -0.00001 0.00000 0.03720 0.03661 1.78961 A22 1.97815 -0.00002 0.00000 -0.00203 -0.00073 1.97742 A23 1.42841 -0.00005 0.00000 -0.12342 -0.12329 1.30512 A24 1.56989 0.00014 0.00000 0.05506 0.05471 1.62460 A25 2.16049 0.00004 0.00000 0.00324 0.00184 2.16233 A26 2.15461 -0.00005 0.00000 -0.00118 -0.00048 2.15413 A27 1.96777 0.00001 0.00000 -0.00187 -0.00121 1.96657 A28 2.36012 0.00004 0.00000 0.06977 0.06681 2.42693 A29 1.54063 -0.00011 0.00000 -0.13466 -0.13764 1.40299 A30 1.86645 0.00018 0.00000 0.07073 0.07134 1.93780 A31 2.41285 -0.00008 0.00000 0.01140 0.01163 2.42448 A32 2.06970 0.00004 0.00000 0.07277 0.06903 2.13873 D1 -3.14086 0.00002 0.00000 -0.00485 -0.00506 3.13727 D2 0.02072 0.00000 0.00000 -0.00359 -0.00372 0.01700 D3 0.00039 0.00001 0.00000 -0.00373 -0.00381 -0.00342 D4 -3.12121 -0.00001 0.00000 -0.00247 -0.00247 -3.12368 D5 0.10334 0.00000 0.00000 -0.01449 -0.01443 0.08892 D6 -3.04309 0.00000 0.00000 -0.01256 -0.01246 -3.05555 D7 -3.03793 0.00000 0.00000 -0.01556 -0.01562 -3.05355 D8 0.09882 0.00000 0.00000 -0.01363 -0.01366 0.08517 D9 -0.24639 0.00002 0.00000 0.03398 0.03392 -0.21247 D10 2.87004 0.00002 0.00000 0.03559 0.03521 2.90525 D11 2.91419 0.00000 0.00000 0.03519 0.03521 2.94940 D12 -0.25256 0.00000 0.00000 0.03680 0.03650 -0.21606 D13 3.13280 0.00000 0.00000 0.00318 0.00321 3.13600 D14 -0.00372 0.00000 0.00000 0.00116 0.00115 -0.00257 D15 0.01530 0.00000 0.00000 -0.00030 -0.00019 0.01511 D16 -3.12121 0.00000 0.00000 -0.00233 -0.00225 -3.12346 D17 -0.24105 0.00001 0.00000 0.03072 0.03054 -0.21051 D18 2.86693 0.00002 0.00000 0.03662 0.03665 2.90359 D19 2.92341 0.00000 0.00000 0.02742 0.02733 2.95074 D20 -0.25179 0.00001 0.00000 0.03332 0.03344 -0.21835 D21 0.34499 -0.00002 0.00000 -0.04643 -0.04607 0.29891 D22 -2.76235 -0.00003 0.00000 -0.05231 -0.05225 -2.81459 D23 -2.77098 -0.00002 0.00000 -0.04797 -0.04738 -2.81836 D24 0.40487 -0.00003 0.00000 -0.05385 -0.05355 0.35132 D25 -3.06823 0.00000 0.00000 -0.02016 -0.02016 -3.08839 D26 0.00493 -0.00010 0.00000 0.01102 0.01121 0.01614 D27 1.69587 0.00007 0.00000 0.10407 0.10465 1.80052 D28 0.04661 0.00001 0.00000 -0.01844 -0.01872 0.02789 D29 3.11977 -0.00009 0.00000 0.01274 0.01265 3.13242 D30 -1.47248 0.00007 0.00000 0.10579 0.10609 -1.36639 D31 -3.07750 -0.00004 0.00000 -0.01317 -0.01193 -3.08943 D32 0.03513 0.00000 0.00000 -0.00462 -0.00380 0.03133 D33 0.02834 -0.00003 0.00000 -0.00687 -0.00538 0.02295 D34 3.14096 0.00001 0.00000 0.00167 0.00274 -3.13948 D35 1.53914 -0.00012 0.00000 0.06752 0.06363 1.60277 D36 -0.91208 -0.00004 0.00000 0.09182 0.09014 -0.82194 D37 -0.59874 -0.00010 0.00000 0.08206 0.07970 -0.51904 D38 -3.04996 -0.00003 0.00000 0.10636 0.10621 -2.94376 D39 -2.58144 -0.00006 0.00000 0.08491 0.08464 -2.49681 D40 1.25052 0.00001 0.00000 0.10920 0.11114 1.36166 D41 1.08000 0.00005 0.00000 0.07642 0.07815 1.15815 D42 -2.03539 0.00001 0.00000 0.06869 0.07080 -1.96459 D43 -0.92675 0.00009 0.00000 0.14830 0.15240 -0.77435 D44 -0.38618 -0.00011 0.00000 -0.12439 -0.12341 -0.50960 D45 1.60043 0.00000 0.00000 -0.17113 -0.17151 1.42891 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.511753 0.001800 NO RMS Displacement 0.132087 0.001200 NO Predicted change in Energy=-2.219694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540577 -1.541951 -0.081072 2 6 0 -1.335804 -1.509996 0.520412 3 6 0 -2.559098 0.875166 -0.400471 4 6 0 -3.193534 -0.308166 -0.507791 5 1 0 -3.067518 -2.476145 -0.269114 6 1 0 -0.834961 -2.419449 0.849244 7 1 0 -3.025769 1.807427 -0.717594 8 1 0 -4.200367 -0.390011 -0.912827 9 6 0 -0.640051 -0.239358 0.790872 10 6 0 -1.187233 0.974213 0.128288 11 6 0 0.415341 -0.196010 1.619179 12 6 0 -0.474617 2.101787 -0.021108 13 1 0 0.926274 0.719061 1.884011 14 1 0 0.816958 -1.066849 2.112408 15 1 0 0.554567 2.215460 0.305926 16 1 0 -0.860367 2.990428 -0.498426 17 16 0 2.899987 0.007528 -0.423539 18 8 0 2.662439 1.377524 -0.205073 19 8 0 2.781142 -0.935456 -1.456915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346954 0.000000 3 C 2.438199 2.834338 0.000000 4 C 1.459681 2.439828 1.346960 0.000000 5 H 1.088918 2.134392 3.392201 2.184715 0.000000 6 H 2.131811 1.089073 3.922872 3.444115 2.497649 7 H 3.443677 3.923511 1.089707 2.132580 4.307188 8 H 2.184876 3.393268 2.134700 1.088332 2.459607 9 C 2.463541 1.473682 2.518770 2.865578 3.466898 10 C 2.864691 2.519351 1.473571 2.464617 3.949477 11 C 3.666042 2.449562 3.751491 4.190532 4.571101 12 C 4.189107 3.752314 2.448178 3.665684 5.267077 13 H 4.581789 3.456168 4.170257 4.873267 5.549384 14 H 4.038579 2.713893 4.635056 4.850267 4.769372 15 H 4.883424 4.183124 3.462701 4.591196 5.954941 16 H 4.851778 4.638737 2.714704 4.040356 5.899789 17 S 5.667267 4.597374 5.527652 6.102275 6.465570 18 O 5.967419 4.984982 5.249285 6.101279 6.905597 19 O 5.530052 4.603168 5.736949 6.082029 6.163717 6 7 8 9 10 6 H 0.000000 7 H 5.012096 0.000000 8 H 4.306910 2.499306 0.000000 9 C 2.189564 3.486611 3.949828 0.000000 10 C 3.487236 2.188602 3.467565 1.487004 0.000000 11 C 2.664533 4.616872 5.268154 1.342320 2.482019 12 C 4.618325 2.660850 4.570059 2.483473 1.342223 13 H 3.744721 4.855053 5.944308 2.137030 2.759453 14 H 2.480714 5.571080 5.897772 2.134028 3.481300 15 H 4.869124 3.746050 5.557269 2.772800 2.146187 16 H 5.575269 2.477194 4.770188 3.484587 2.136524 17 S 4.632498 6.200056 7.128287 3.750682 4.236079 18 O 5.268813 5.727409 7.122022 3.809548 3.885069 19 O 4.538370 6.464536 7.023889 4.152307 4.680566 11 12 13 14 15 11 C 0.000000 12 C 2.960141 0.000000 13 H 1.080992 2.739325 0.000000 14 H 1.078394 4.032407 1.803772 0.000000 15 H 2.749401 1.085860 2.206293 3.755766 0.000000 16 H 4.032997 1.079963 3.745291 5.107972 1.802663 17 S 3.222979 3.991969 3.118751 3.453161 3.302738 18 O 3.294443 3.224828 2.795016 3.840765 2.325163 19 O 3.950461 4.678284 4.164102 4.076192 4.241877 16 17 18 19 16 H 0.000000 17 S 4.800371 0.000000 18 O 3.885573 1.407496 0.000000 19 O 5.439839 1.403997 2.632693 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 -2.780018 -1.384263 -0.250180 2 6 0 -1.628879 -1.452768 0.445859 3 6 0 -2.574364 1.026663 -0.550108 4 6 0 -3.293121 -0.100131 -0.717510 5 1 0 -3.365059 -2.271503 -0.487404 6 1 0 -1.232401 -2.400967 0.806141 7 1 0 -2.935964 1.994755 -0.895801 8 1 0 -4.267496 -0.097992 -1.202336 9 6 0 -0.855141 -0.244290 0.781491 10 6 0 -1.245893 1.011357 0.087340 11 6 0 0.130329 -0.289489 1.691782 12 6 0 -0.433438 2.076553 0.004640 13 1 0 0.691735 0.579889 2.004112 14 1 0 0.418209 -1.191290 2.208322 15 1 0 0.572014 2.104418 0.413764 16 1 0 -0.705372 2.994760 -0.494626 17 16 0 2.779249 -0.288253 -0.144195 18 8 0 2.638188 1.096310 0.065880 19 8 0 2.666749 -1.216536 -1.191497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7239577 0.5223822 0.4679705 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 322.0259537002 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.025145 0.011286 0.006971 Ang= -3.26 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) = -0.139417724076E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9996 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 -0.000004006 0.000084661 -0.000032045 2 6 -0.000121187 0.000045336 0.000097638 3 6 -0.000074730 -0.000061308 -0.000063844 4 6 0.000066180 0.000036187 0.000035955 5 1 0.000005167 0.000004153 0.000003370 6 1 0.000064976 -0.000032968 -0.000031523 7 1 0.000006714 -0.000016899 -0.000012181 8 1 0.000008060 -0.000000189 -0.000002818 9 6 -0.000693738 -0.000036357 -0.000380655 10 6 -0.000177891 0.000340835 -0.000213318 11 6 0.000808291 -0.000452094 0.000483526 12 6 -0.000002039 0.000111265 0.000024555 13 1 0.000034918 0.000113649 0.000154701 14 1 -0.000034417 -0.000055033 0.000383465 15 1 -0.000189237 -0.000081602 -0.000112477 16 1 0.000014191 0.000022830 -0.000049318 17 16 0.000350062 0.000325560 0.000165766 18 8 -0.000139909 -0.000098750 0.000061895 19 8 0.000078595 -0.000249275 -0.000512693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808291 RMS 0.000223805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161572 RMS 0.000178331 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 DE= -2.44D-04 DEPred=-2.22D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 9.4468D-01 1.8227D+00 Trust test= 1.10D+00 RLast= 6.08D-01 DXMaxT set to 9.45D-01 ITU= 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00037 0.00098 0.00206 0.00360 0.00746 Eigenvalues --- 0.00826 0.01026 0.01158 0.01686 0.01889 Eigenvalues --- 0.01971 0.02201 0.02248 0.02318 0.02476 Eigenvalues --- 0.02875 0.03028 0.03114 0.03244 0.03732 Eigenvalues --- 0.04353 0.05343 0.05847 0.08959 0.10372 Eigenvalues --- 0.10568 0.10891 0.11023 0.11089 0.13537 Eigenvalues --- 0.14587 0.14650 0.16260 0.24841 0.26031 Eigenvalues --- 0.26093 0.26151 0.27280 0.27604 0.27742 Eigenvalues --- 0.27971 0.31734 0.38133 0.38689 0.41397 Eigenvalues --- 0.49212 0.52509 0.65695 0.67664 0.70639 Eigenvalues --- 0.73137 RFO step: Lambda=-7.43127218D-04 EMin=-3.65811936D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14054613 RMS(Int)= 0.05533389 Iteration 2 RMS(Cart)= 0.03579304 RMS(Int)= 0.03125933 Iteration 3 RMS(Cart)= 0.02991857 RMS(Int)= 0.01011081 Iteration 4 RMS(Cart)= 0.01371844 RMS(Int)= 0.00245754 Iteration 5 RMS(Cart)= 0.00004992 RMS(Int)= 0.00245741 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00245741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 0.00001 0.00000 -0.00001 0.00028 2.54565 R2 2.75840 -0.00004 0.00000 -0.00079 0.00012 2.75852 R3 2.05776 -0.00001 0.00000 -0.00032 -0.00032 2.05743 R4 2.05805 0.00005 0.00000 -0.00008 -0.00008 2.05796 R5 2.78486 -0.00003 0.00000 0.00008 -0.00053 2.78432 R6 2.54538 -0.00010 0.00000 0.00002 0.00063 2.54601 R7 2.05925 -0.00001 0.00000 0.00032 0.00032 2.05956 R8 2.78464 0.00001 0.00000 -0.00001 -0.00029 2.78436 R9 2.05665 -0.00001 0.00000 -0.00004 -0.00004 2.05661 R10 2.81003 0.00049 0.00000 0.00108 -0.00019 2.80984 R11 2.53662 0.00116 0.00000 0.00020 -0.00160 2.53502 R12 2.53643 -0.00004 0.00000 0.00155 0.00333 2.53976 R13 2.04278 0.00015 0.00000 0.00069 0.00069 2.04347 R14 2.03787 0.00021 0.00000 -0.00080 -0.00080 2.03706 R15 6.09055 0.00037 0.00000 0.75561 0.75285 6.84340 R16 2.05198 -0.00009 0.00000 0.00074 0.00316 2.05514 R17 2.04083 0.00004 0.00000 -0.00060 -0.00060 2.04024 R18 4.39392 0.00011 0.00000 -0.08109 -0.07828 4.31565 R19 2.65978 0.00001 0.00000 -0.00481 -0.00362 2.65616 R20 2.65317 0.00054 0.00000 -0.00282 -0.00282 2.65035 A1 2.10668 0.00008 0.00000 0.00002 -0.00005 2.10662 A2 2.12975 -0.00004 0.00000 0.00009 0.00013 2.12988 A3 2.04676 -0.00004 0.00000 -0.00011 -0.00008 2.04668 A4 2.12511 0.00001 0.00000 -0.00193 -0.00114 2.12396 A5 2.12315 0.00002 0.00000 0.00336 0.00176 2.12491 A6 2.03474 -0.00003 0.00000 -0.00142 -0.00060 2.03414 A7 2.12550 0.00000 0.00000 -0.00199 -0.00155 2.12394 A8 2.12486 -0.00002 0.00000 0.00312 0.00224 2.12710 A9 2.03266 0.00002 0.00000 -0.00106 -0.00062 2.03204 A10 2.10432 0.00004 0.00000 0.00062 0.00094 2.10527 A11 2.04774 -0.00002 0.00000 -0.00010 -0.00026 2.04747 A12 2.13112 -0.00002 0.00000 -0.00051 -0.00068 2.13044 A13 2.03551 -0.00013 0.00000 0.00389 0.00526 2.04078 A14 2.10865 -0.00005 0.00000 -0.00273 0.00248 2.11113 A15 2.13876 0.00018 0.00000 -0.00113 -0.00773 2.13103 A16 2.03489 0.00001 0.00000 0.00345 0.00268 2.03757 A17 2.10692 0.00001 0.00000 -0.00323 -0.00096 2.10595 A18 2.14103 -0.00003 0.00000 -0.00001 -0.00153 2.13950 A19 2.15332 -0.00011 0.00000 -0.00011 -0.00236 2.15096 A20 2.15193 0.00016 0.00000 0.00195 0.00038 2.15231 A21 1.78961 -0.00014 0.00000 0.05276 0.05208 1.84169 A22 1.97742 -0.00005 0.00000 -0.00103 0.00247 1.97989 A23 1.30512 0.00002 0.00000 -0.17624 -0.17651 1.12861 A24 1.62460 0.00028 0.00000 0.08867 0.08674 1.71134 A25 2.16233 -0.00013 0.00000 -0.00240 -0.00211 2.16021 A26 2.15413 0.00008 0.00000 0.00199 0.00186 2.15599 A27 1.96657 0.00005 0.00000 0.00055 0.00035 1.96691 A28 2.42693 0.00016 0.00000 0.09905 0.09164 2.51857 A29 1.40299 -0.00020 0.00000 -0.20736 -0.21086 1.19213 A30 1.93780 0.00044 0.00000 0.12619 0.12680 2.06460 A31 2.42448 -0.00015 0.00000 0.01458 0.01791 2.44239 A32 2.13873 0.00025 0.00000 0.10819 0.10243 2.24116 D1 3.13727 0.00005 0.00000 -0.00353 -0.00434 3.13292 D2 0.01700 0.00001 0.00000 -0.00442 -0.00479 0.01222 D3 -0.00342 0.00004 0.00000 -0.00245 -0.00279 -0.00621 D4 -3.12368 0.00000 0.00000 -0.00335 -0.00324 -3.12691 D5 0.08892 0.00001 0.00000 -0.01767 -0.01732 0.07159 D6 -3.05555 0.00000 0.00000 -0.01560 -0.01529 -3.07084 D7 -3.05355 0.00002 0.00000 -0.01870 -0.01880 -3.07235 D8 0.08517 0.00001 0.00000 -0.01663 -0.01677 0.06840 D9 -0.21247 0.00002 0.00000 0.04242 0.04199 -0.17048 D10 2.90525 0.00003 0.00000 0.04409 0.04246 2.94771 D11 2.94940 -0.00002 0.00000 0.04158 0.04157 2.99098 D12 -0.21606 0.00000 0.00000 0.04325 0.04205 -0.17401 D13 3.13600 -0.00001 0.00000 0.00337 0.00319 3.13919 D14 -0.00257 0.00000 0.00000 0.00120 0.00105 -0.00152 D15 0.01511 -0.00001 0.00000 -0.00114 -0.00086 0.01425 D16 -3.12346 0.00001 0.00000 -0.00331 -0.00300 -3.12646 D17 -0.21051 0.00001 0.00000 0.03926 0.03844 -0.17207 D18 2.90359 0.00000 0.00000 0.04746 0.04705 2.95063 D19 2.95074 0.00002 0.00000 0.03498 0.03460 2.98534 D20 -0.21835 0.00000 0.00000 0.04318 0.04321 -0.17514 D21 0.29891 -0.00002 0.00000 -0.05815 -0.05697 0.24194 D22 -2.81459 -0.00001 0.00000 -0.06646 -0.06577 -2.88037 D23 -2.81836 -0.00004 0.00000 -0.05982 -0.05761 -2.87597 D24 0.35132 -0.00002 0.00000 -0.06814 -0.06641 0.28491 D25 -3.08839 0.00008 0.00000 -0.02518 -0.02459 -3.11298 D26 0.01614 -0.00015 0.00000 0.00376 0.00440 0.02054 D27 1.80052 0.00016 0.00000 0.15352 0.15537 1.95589 D28 0.02789 0.00009 0.00000 -0.02334 -0.02390 0.00399 D29 3.13242 -0.00013 0.00000 0.00559 0.00509 3.13751 D30 -1.36639 0.00017 0.00000 0.15536 0.15607 -1.21032 D31 -3.08943 0.00000 0.00000 -0.01422 -0.00978 -3.09921 D32 0.03133 0.00000 0.00000 -0.00470 -0.00231 0.02901 D33 0.02295 -0.00002 0.00000 -0.00546 -0.00059 0.02236 D34 -3.13948 -0.00001 0.00000 0.00405 0.00688 -3.13260 D35 1.60277 -0.00025 0.00000 0.06548 0.05630 1.65907 D36 -0.82194 -0.00009 0.00000 0.10753 0.10455 -0.71740 D37 -0.51904 -0.00016 0.00000 0.09176 0.08606 -0.43298 D38 -2.94376 0.00000 0.00000 0.13381 0.13431 -2.80945 D39 -2.49681 -0.00003 0.00000 0.10671 0.10593 -2.39088 D40 1.36166 0.00014 0.00000 0.14876 0.15418 1.51584 D41 1.15815 0.00008 0.00000 0.11525 0.11916 1.27731 D42 -1.96459 0.00007 0.00000 0.10663 0.11239 -1.85220 D43 -0.77435 0.00010 0.00000 0.21663 0.22355 -0.55080 D44 -0.50960 -0.00037 0.00000 -0.17158 -0.17216 -0.68176 D45 1.42891 0.00003 0.00000 -0.21430 -0.21472 1.21419 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.845105 0.001800 NO RMS Displacement 0.196092 0.001200 NO Predicted change in Energy=-7.230369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685363 -1.538954 0.020013 2 6 0 -1.488681 -1.538177 0.638583 3 6 0 -2.555572 0.850072 -0.454723 4 6 0 -3.253521 -0.301227 -0.505426 5 1 0 -3.268442 -2.449387 -0.108438 6 1 0 -1.053372 -2.450561 1.043605 7 1 0 -2.961874 1.783571 -0.843726 8 1 0 -4.252464 -0.352886 -0.934223 9 6 0 -0.713171 -0.299347 0.825116 10 6 0 -1.195960 0.911464 0.109765 11 6 0 0.361017 -0.271963 1.628188 12 6 0 -0.438177 2.010474 -0.045912 13 1 0 0.941182 0.621911 1.811845 14 1 0 0.725797 -1.136472 2.158823 15 1 0 0.583835 2.096308 0.315816 16 1 0 -0.775925 2.900491 -0.555257 17 16 0 3.200214 0.211003 -0.567269 18 8 0 2.738939 1.429013 -0.038752 19 8 0 3.228352 -0.490128 -1.781617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347100 0.000000 3 C 2.439194 2.835015 0.000000 4 C 1.459745 2.439972 1.347292 0.000000 5 H 1.088746 2.134454 3.393306 2.184585 0.000000 6 H 2.131236 1.089028 3.923745 3.443805 2.496746 7 H 3.444078 3.924481 1.089874 2.132109 4.307269 8 H 2.184749 3.393689 2.134589 1.088312 2.458767 9 C 2.464621 1.473401 2.520634 2.867704 3.467507 10 C 2.868959 2.523108 1.473418 2.466300 3.954505 11 C 3.670412 2.450306 3.755525 4.197386 4.574934 12 C 4.201503 3.763644 2.448881 3.671686 5.282487 13 H 4.586047 3.456408 4.173329 4.880314 5.553494 14 H 4.046296 2.715955 4.641591 4.861155 4.776836 15 H 4.897988 4.196306 3.464493 4.598686 5.973556 16 H 4.866781 4.651349 2.716886 4.048699 5.918909 17 S 6.168247 5.147762 5.792250 6.474327 7.009402 18 O 6.183473 5.209201 5.342289 6.254686 7.150907 19 O 6.270402 5.404275 6.083631 6.609011 6.989031 6 7 8 9 10 6 H 0.000000 7 H 5.013210 0.000000 8 H 4.306534 2.497651 0.000000 9 C 2.188880 3.490021 3.952813 0.000000 10 C 3.492220 2.188188 3.468531 1.486901 0.000000 11 C 2.662428 4.623546 5.277945 1.341474 2.475941 12 C 4.633179 2.656509 4.574205 2.483865 1.343984 13 H 3.742796 4.861621 5.955256 2.135236 2.747416 14 H 2.477091 5.580401 5.913039 2.133116 3.476468 15 H 4.887141 3.743581 5.563357 2.771421 2.148018 16 H 5.591699 2.471659 4.776442 3.485446 2.138904 17 S 5.269899 6.365590 7.482983 4.184947 4.502818 18 O 5.532107 5.768273 7.270265 3.956079 3.971567 19 O 5.491661 6.660949 7.529909 4.729383 5.011619 11 12 13 14 15 11 C 0.000000 12 C 2.941231 0.000000 13 H 1.081356 2.698518 0.000000 14 H 1.077968 4.014843 1.805186 0.000000 15 H 2.716740 1.087531 2.130645 3.723936 0.000000 16 H 4.015536 1.079646 3.707230 5.091019 1.804003 17 S 3.621372 4.092408 3.306396 3.920460 3.343599 18 O 3.365490 3.229895 2.703341 3.932403 2.283742 19 O 4.460491 4.765409 4.402357 4.712495 4.252334 16 17 18 19 16 H 0.000000 17 S 4.800331 0.000000 18 O 3.845296 1.405579 0.000000 19 O 5.388367 1.402504 2.638220 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059910 -1.243845 -0.391735 2 6 0 -1.955178 -1.474176 0.343923 3 6 0 -2.570241 1.139298 -0.566440 4 6 0 -3.398573 0.108528 -0.824461 5 1 0 -3.735094 -2.045554 -0.686280 6 1 0 -1.691400 -2.475194 0.682101 7 1 0 -2.804666 2.155404 -0.883296 8 1 0 -4.337704 0.241602 -1.358076 9 6 0 -1.055463 -0.381980 0.754451 10 6 0 -1.290898 0.951352 0.139900 11 6 0 -0.089910 -0.587814 1.662687 12 6 0 -0.385763 1.943358 0.194192 13 1 0 0.573717 0.192346 2.009504 14 1 0 0.095587 -1.544652 2.123195 15 1 0 0.588437 1.847569 0.667987 16 1 0 -0.543917 2.919346 -0.239478 17 16 0 3.028772 -0.285588 -0.153028 18 8 0 2.667336 0.924518 0.463951 19 8 0 3.111452 -0.855741 -1.431740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7702746 0.4501678 0.4219294 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 317.5675162945 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997156 -0.072996 0.016922 0.008059 Ang= -8.64 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) = -0.144743186095E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9996 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 0.000023971 0.000421474 -0.000084091 2 6 -0.000307057 0.000287864 0.000161644 3 6 -0.000079622 -0.000277292 -0.000076994 4 6 0.000406640 0.000056743 0.000179033 5 1 0.000017035 0.000034046 -0.000008080 6 1 0.000127654 -0.000020421 -0.000072799 7 1 0.000027171 -0.000077129 -0.000003985 8 1 0.000037155 -0.000011594 0.000006953 9 6 -0.001285980 0.000601132 -0.000812507 10 6 0.000410854 0.001856460 -0.000704136 11 6 0.001735706 -0.001541288 0.000545912 12 6 -0.000740289 -0.001190320 0.000141358 13 1 0.000289578 0.000196609 0.000519127 14 1 0.000108580 0.000046547 0.000614118 15 1 -0.000853711 -0.000057510 -0.000274331 16 1 -0.000004818 -0.000222285 -0.000039196 17 16 0.000495644 -0.000415221 0.000505765 18 8 -0.000449064 0.000170527 0.000052617 19 8 0.000040553 0.000141657 -0.000650406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856460 RMS 0.000564462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186929 RMS 0.000420122 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.33D-04 DEPred=-7.23D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.5888D+00 3.0024D+00 Trust test= 7.37D-01 RLast= 1.00D+00 DXMaxT set to 1.59D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00098 0.00241 0.00362 0.00747 Eigenvalues --- 0.00828 0.01026 0.01114 0.01672 0.01889 Eigenvalues --- 0.01967 0.02158 0.02243 0.02306 0.02461 Eigenvalues --- 0.02867 0.03022 0.03103 0.03322 0.03743 Eigenvalues --- 0.04178 0.05325 0.05791 0.09011 0.10376 Eigenvalues --- 0.10851 0.10926 0.11023 0.11197 0.13692 Eigenvalues --- 0.14574 0.14649 0.16245 0.24823 0.26043 Eigenvalues --- 0.26082 0.26152 0.27280 0.27621 0.27747 Eigenvalues --- 0.27974 0.31635 0.38323 0.38681 0.41382 Eigenvalues --- 0.49029 0.52688 0.65761 0.68531 0.71079 Eigenvalues --- 0.74657 Eigenvalue 1 is 9.58D-05 Eigenvector: R15 D43 D45 A29 D44 1 0.71295 0.24975 -0.22160 -0.21498 -0.18945 D40 A23 D30 D27 D38 1 0.18584 -0.17159 0.15932 0.15698 0.15666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.12671052D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.52425 -2.52425 Maximum step size ( 1.589) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.19974282 RMS(Int)= 0.13941604 Iteration 2 RMS(Cart)= 0.11615055 RMS(Int)= 0.09948148 Iteration 3 RMS(Cart)= 0.03620453 RMS(Int)= 0.07473991 Iteration 4 RMS(Cart)= 0.03227063 RMS(Int)= 0.05267015 Iteration 5 RMS(Cart)= 0.02996627 RMS(Int)= 0.03269222 Iteration 6 RMS(Cart)= 0.02806184 RMS(Int)= 0.01684099 Iteration 7 RMS(Cart)= 0.01416400 RMS(Int)= 0.01358669 Iteration 8 RMS(Cart)= 0.00018769 RMS(Int)= 0.01358646 Iteration 9 RMS(Cart)= 0.00000703 RMS(Int)= 0.01358646 Iteration 10 RMS(Cart)= 0.00000015 RMS(Int)= 0.01358646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54565 -0.00017 0.00031 0.00055 0.00145 2.54710 R2 2.75852 -0.00043 0.00014 -0.00101 0.00247 2.76099 R3 2.05743 -0.00004 -0.00037 -0.00010 -0.00047 2.05696 R4 2.05796 0.00004 -0.00010 0.00031 0.00022 2.05818 R5 2.78432 -0.00029 -0.00060 -0.00090 -0.00421 2.78012 R6 2.54601 -0.00054 0.00071 -0.00017 0.00319 2.54921 R7 2.05956 -0.00007 0.00036 0.00033 0.00069 2.06025 R8 2.78436 -0.00023 -0.00033 -0.00102 -0.00195 2.78241 R9 2.05661 -0.00004 -0.00004 0.00010 0.00006 2.05667 R10 2.80984 0.00069 -0.00022 0.00142 -0.00496 2.80488 R11 2.53502 0.00219 -0.00180 0.00640 -0.00867 2.52635 R12 2.53976 -0.00200 0.00375 -0.00138 0.01377 2.55353 R13 2.04347 0.00041 0.00078 0.00290 0.00367 2.04714 R14 2.03706 0.00030 -0.00091 -0.00015 -0.00106 2.03601 R15 6.84340 -0.00010 0.84845 0.57861 1.40904 8.25244 R16 2.05514 -0.00039 0.00356 -0.00370 0.01575 2.07089 R17 2.04024 -0.00016 -0.00067 -0.00057 -0.00125 2.03899 R18 4.31565 0.00047 -0.08821 0.01385 -0.05436 4.26129 R19 2.65616 0.00055 -0.00408 0.00030 0.01267 2.66883 R20 2.65035 0.00049 -0.00318 0.00094 -0.00224 2.64811 A1 2.10662 0.00017 -0.00006 0.00066 -0.00052 2.10610 A2 2.12988 -0.00008 0.00015 -0.00064 0.00006 2.12994 A3 2.04668 -0.00009 -0.00009 -0.00003 0.00044 2.04712 A4 2.12396 0.00002 -0.00129 -0.00230 -0.00012 2.12384 A5 2.12491 0.00009 0.00198 0.00371 -0.00148 2.12343 A6 2.03414 -0.00012 -0.00068 -0.00132 0.00163 2.03577 A7 2.12394 0.00000 -0.00175 -0.00147 -0.00184 2.12210 A8 2.12710 -0.00004 0.00252 0.00199 0.00161 2.12870 A9 2.03204 0.00003 -0.00070 -0.00045 0.00029 2.03233 A10 2.10527 0.00007 0.00106 0.00024 0.00248 2.10774 A11 2.04747 -0.00005 -0.00030 0.00021 -0.00068 2.04680 A12 2.13044 -0.00002 -0.00076 -0.00045 -0.00180 2.12864 A13 2.04078 -0.00041 0.00593 0.00178 0.01412 2.05490 A14 2.11113 -0.00035 0.00279 -0.00507 0.01868 2.12981 A15 2.13103 0.00077 -0.00871 0.00342 -0.03281 2.09823 A16 2.03757 0.00012 0.00302 0.00600 0.00260 2.04017 A17 2.10595 -0.00010 -0.00109 -0.00023 0.00401 2.10996 A18 2.13950 -0.00003 -0.00173 -0.00566 -0.00645 2.13305 A19 2.15096 -0.00027 -0.00266 0.00015 -0.01374 2.13723 A20 2.15231 0.00049 0.00043 0.00020 -0.00995 2.14235 A21 1.84169 -0.00059 0.05869 0.03998 0.09072 1.93240 A22 1.97989 -0.00023 0.00279 -0.00034 0.02337 2.00326 A23 1.12861 0.00014 -0.19892 -0.14298 -0.34416 0.78445 A24 1.71134 0.00053 0.09776 0.08582 0.17135 1.88269 A25 2.16021 -0.00014 -0.00238 -0.01256 0.00043 2.16064 A26 2.15599 -0.00004 0.00210 0.00623 0.00074 2.15673 A27 1.96691 0.00018 0.00039 0.00641 -0.00117 1.96574 A28 2.51857 0.00025 0.10328 0.04801 0.10358 2.62215 A29 1.19213 -0.00035 -0.23764 -0.18612 -0.42462 0.76751 A30 2.06460 0.00075 0.14290 0.12723 0.25881 2.32341 A31 2.44239 -0.00054 0.02019 0.00490 0.05732 2.49971 A32 2.24116 0.00007 0.11544 0.05782 0.13890 2.38006 D1 3.13292 0.00012 -0.00489 0.00141 -0.00904 3.12389 D2 0.01222 0.00004 -0.00539 -0.00384 -0.01074 0.00148 D3 -0.00621 0.00007 -0.00315 0.00135 -0.00426 -0.01047 D4 -3.12691 -0.00001 -0.00365 -0.00389 -0.00596 -3.13287 D5 0.07159 0.00002 -0.01952 -0.02121 -0.03760 0.03399 D6 -3.07084 -0.00002 -0.01723 -0.02103 -0.03644 -3.10728 D7 -3.07235 0.00006 -0.02119 -0.02116 -0.04216 -3.11451 D8 0.06840 0.00002 -0.01889 -0.02098 -0.04099 0.02741 D9 -0.17048 0.00002 0.04732 0.05096 0.09394 -0.07654 D10 2.94771 0.00009 0.04785 0.05704 0.09320 3.04091 D11 2.99098 -0.00005 0.04685 0.04598 0.09234 3.08332 D12 -0.17401 0.00002 0.04739 0.05207 0.09160 -0.08242 D13 3.13919 -0.00004 0.00359 0.00065 0.00117 3.14037 D14 -0.00152 0.00000 0.00119 0.00046 -0.00005 -0.00157 D15 0.01425 -0.00002 -0.00097 -0.00398 -0.00396 0.01029 D16 -3.12646 0.00002 -0.00338 -0.00417 -0.00518 -3.13164 D17 -0.17207 0.00002 0.04332 0.05051 0.08779 -0.08428 D18 2.95063 -0.00002 0.05302 0.05697 0.10334 3.05397 D19 2.98534 0.00003 0.03900 0.04612 0.08292 3.06827 D20 -0.17514 -0.00001 0.04870 0.05258 0.09847 -0.07666 D21 0.24194 -0.00004 -0.06421 -0.07178 -0.12793 0.11401 D22 -2.88037 0.00000 -0.07413 -0.07845 -0.14383 -3.02420 D23 -2.87597 -0.00009 -0.06493 -0.07782 -0.12793 -3.00390 D24 0.28491 -0.00005 -0.07484 -0.08448 -0.14383 0.14108 D25 -3.11298 0.00013 -0.02771 -0.00914 -0.03192 3.13829 D26 0.02054 -0.00015 0.00496 -0.00729 0.00610 0.02664 D27 1.95589 0.00033 0.17510 0.13814 0.32742 2.28331 D28 0.00399 0.00019 -0.02693 -0.00277 -0.03202 -0.02803 D29 3.13751 -0.00009 0.00574 -0.00091 0.00599 -3.13968 D30 -1.21032 0.00039 0.17588 0.14452 0.32731 -0.88301 D31 -3.09921 -0.00003 -0.01103 -0.01592 0.00307 -3.09614 D32 0.02901 0.00002 -0.00261 -0.00807 0.00256 0.03157 D33 0.02236 -0.00007 -0.00067 -0.00894 0.01957 0.04193 D34 -3.13260 -0.00002 0.00775 -0.00109 0.01906 -3.11354 D35 1.65907 -0.00081 0.06345 0.07871 0.09740 1.75647 D36 -0.71740 -0.00007 0.11782 0.14243 0.24724 -0.47016 D37 -0.43298 -0.00075 0.09699 0.10091 0.17063 -0.26234 D38 -2.80945 -0.00001 0.15137 0.16464 0.32047 -2.48898 D39 -2.39088 -0.00026 0.11938 0.13446 0.25271 -2.13816 D40 1.51584 0.00049 0.17376 0.19818 0.40255 1.91839 D41 1.27731 0.00026 0.13430 0.11472 0.26214 1.53945 D42 -1.85220 0.00021 0.12667 0.10761 0.26259 -1.58961 D43 -0.55080 0.00034 0.25193 0.24066 0.51946 -0.03134 D44 -0.68176 -0.00086 -0.19402 -0.18237 -0.37175 -1.05351 D45 1.21419 -0.00007 -0.24199 -0.19337 -0.43625 0.77794 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 2.108963 0.001800 NO RMS Displacement 0.392716 0.001200 NO Predicted change in Energy=-4.516720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972588 -1.495811 0.229250 2 6 0 -1.791817 -1.562557 0.875832 3 6 0 -2.525024 0.771510 -0.564285 4 6 0 -3.358376 -0.287020 -0.495091 5 1 0 -3.677430 -2.325281 0.227124 6 1 0 -1.494699 -2.449139 1.434337 7 1 0 -2.798695 1.679576 -1.101999 8 1 0 -4.337709 -0.281261 -0.969819 9 6 0 -0.849938 -0.432433 0.882314 10 6 0 -1.195131 0.759206 0.067504 11 6 0 0.270010 -0.447031 1.612227 12 6 0 -0.338217 1.790612 -0.099340 13 1 0 0.969755 0.379912 1.619839 14 1 0 0.560840 -1.290221 2.216593 15 1 0 0.676460 1.813060 0.314004 16 1 0 -0.575489 2.677811 -0.665724 17 16 0 3.710679 0.712906 -0.814101 18 8 0 2.874942 1.345479 0.132442 19 8 0 3.989240 0.625887 -2.184697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347866 0.000000 3 C 2.443514 2.838908 0.000000 4 C 1.461054 2.441420 1.348981 0.000000 5 H 1.088498 2.134973 3.397718 2.185840 0.000000 6 H 2.131953 1.089144 3.927931 3.445394 2.497402 7 H 3.447543 3.929001 1.090237 2.132858 4.310177 8 H 2.185510 3.395543 2.135091 1.088344 2.458995 9 C 2.462298 1.471176 2.519532 2.865424 3.465092 10 C 2.875868 2.529824 1.472386 2.467940 3.962492 11 C 3.677907 2.457194 3.746232 4.198997 4.585696 12 C 4.224743 3.782546 2.457003 3.687076 5.310131 13 H 4.581937 3.457312 4.139713 4.863172 5.554642 14 H 4.059176 2.721544 4.637518 4.870308 4.795026 15 H 4.926597 4.219339 3.479326 4.620051 6.007476 16 H 4.895527 4.672961 2.728545 4.069865 5.954003 17 S 7.115692 6.189593 6.240980 7.146549 8.055985 18 O 6.501992 5.548688 5.474897 6.474033 7.511126 19 O 7.667841 6.897589 6.714355 7.594446 8.561781 6 7 8 9 10 6 H 0.000000 7 H 5.017938 0.000000 8 H 4.308406 2.496181 0.000000 9 C 2.188048 3.492240 3.951936 0.000000 10 C 3.500208 2.187747 3.469064 1.484277 0.000000 11 C 2.674748 4.615889 5.284459 1.336887 2.447001 12 C 4.654579 2.659249 4.587627 2.483431 1.351272 13 H 3.756525 4.826877 5.942445 2.124883 2.690788 14 H 2.486013 5.578461 5.930177 2.122827 3.449952 15 H 4.912781 3.754941 5.583571 2.774005 2.161995 16 H 5.616122 2.475773 4.796132 3.485020 2.145373 17 S 6.492301 6.587054 8.111052 4.998885 4.984611 18 O 5.931932 5.815979 7.475533 4.194998 4.112594 19 O 7.254432 6.954031 8.463859 5.826168 5.654015 11 12 13 14 15 11 C 0.000000 12 C 2.882091 0.000000 13 H 1.083299 2.580008 0.000000 14 H 1.077409 3.957699 1.820074 0.000000 15 H 2.637915 1.095868 1.960903 3.641917 0.000000 16 H 3.958354 1.078986 3.590532 5.034310 1.809707 17 S 4.367004 4.250399 3.680709 4.808233 3.418984 18 O 3.491207 3.252115 2.602769 4.079910 2.254977 19 O 5.422219 4.942891 4.863362 5.898877 4.315947 16 17 18 19 16 H 0.000000 17 S 4.717426 0.000000 18 O 3.783867 1.412285 0.000000 19 O 5.230146 1.401321 2.669944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.591396 -0.566621 -0.844236 2 6 0 -2.587448 -1.354685 -0.410892 3 6 0 -2.527273 1.447588 0.039711 4 6 0 -3.569867 0.872788 -0.594602 5 1 0 -4.448116 -0.966905 -1.383338 6 1 0 -2.594480 -2.431591 -0.573555 7 1 0 -2.496750 2.520311 0.231941 8 1 0 -4.424266 1.451694 -0.940091 9 6 0 -1.438536 -0.806397 0.326494 10 6 0 -1.365728 0.666346 0.496215 11 6 0 -0.496393 -1.592314 0.857502 12 6 0 -0.289099 1.276589 1.038811 13 1 0 0.353910 -1.195889 1.399136 14 1 0 -0.508148 -2.665051 0.757974 15 1 0 0.616256 0.746909 1.356140 16 1 0 -0.223100 2.342114 1.195378 17 16 0 3.488894 -0.187801 -0.245022 18 8 0 2.656600 -0.093659 0.892068 19 8 0 3.980505 0.536589 -1.339224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025847 0.3566608 0.3407210 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 311.0631792376 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.941705 -0.334906 0.020964 0.024294 Ang= -39.32 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) = -0.140697103493E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 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 0.000227092 0.001630376 -0.000240301 2 6 -0.001230824 0.000586578 -0.000103173 3 6 -0.000826863 -0.001031155 -0.000042393 4 6 0.001874458 0.000251846 0.000530686 5 1 0.000102736 0.000145994 -0.000135333 6 1 0.000363390 -0.000031335 -0.000346251 7 1 -0.000018201 -0.000286403 0.000229731 8 1 0.000156998 -0.000051098 0.000108294 9 6 -0.004885673 0.002814655 -0.003664799 10 6 0.003754694 0.009300907 -0.003436416 11 6 0.006403081 -0.006217375 0.003784912 12 6 -0.003783501 -0.005986046 0.000135245 13 1 0.001894372 -0.000369636 0.002118026 14 1 0.001644625 0.000694346 0.001723995 15 1 -0.005073619 -0.000419413 -0.001060717 16 1 -0.000143402 -0.000855093 0.000066696 17 16 -0.003455835 0.001982842 0.006512290 18 8 0.004651575 -0.003672718 -0.007834091 19 8 -0.001655101 0.001512728 0.001653598 ------------------------------------------------------------------- Cartesian Forces: Max 0.009300907 RMS 0.003012312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009706511 RMS 0.002047910 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 4.05D-04 DEPred=-4.52D-04 R=-8.96D-01 Trust test=-8.96D-01 RLast= 1.99D+00 DXMaxT set to 7.94D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55834. Iteration 1 RMS(Cart)= 0.16666228 RMS(Int)= 0.06292071 Iteration 2 RMS(Cart)= 0.03687766 RMS(Int)= 0.03728454 Iteration 3 RMS(Cart)= 0.03043711 RMS(Int)= 0.01573695 Iteration 4 RMS(Cart)= 0.02172939 RMS(Int)= 0.00261134 Iteration 5 RMS(Cart)= 0.00011760 RMS(Int)= 0.00261066 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00261066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54710 -0.00076 -0.00081 0.00000 -0.00092 2.54618 R2 2.76099 -0.00168 -0.00138 0.00000 -0.00201 2.75898 R3 2.05696 -0.00018 0.00026 0.00000 0.00026 2.05722 R4 2.05818 -0.00005 -0.00012 0.00000 -0.00012 2.05806 R5 2.78012 -0.00054 0.00235 0.00000 0.00286 2.78298 R6 2.54921 -0.00236 -0.00178 0.00000 -0.00226 2.54694 R7 2.06025 -0.00035 -0.00038 0.00000 -0.00038 2.05987 R8 2.78241 -0.00079 0.00109 0.00000 0.00123 2.78363 R9 2.05667 -0.00019 -0.00003 0.00000 -0.00003 2.05664 R10 2.80488 0.00364 0.00277 0.00000 0.00380 2.80868 R11 2.52635 0.00937 0.00484 0.00000 0.00697 2.53332 R12 2.55353 -0.00971 -0.00769 0.00000 -0.00979 2.54375 R13 2.04714 0.00096 -0.00205 0.00000 -0.00205 2.04509 R14 2.03601 0.00087 0.00059 0.00000 0.00059 2.03660 R15 8.25244 -0.00279 -0.78672 0.00000 -0.78308 7.46937 R16 2.07089 -0.00191 -0.00880 0.00000 -0.01164 2.05925 R17 2.03899 -0.00071 0.00070 0.00000 0.00070 2.03969 R18 4.26129 0.00338 0.03035 0.00000 0.02663 4.28792 R19 2.66883 -0.00756 -0.00708 0.00000 -0.00970 2.65914 R20 2.64811 -0.00204 0.00125 0.00000 0.00125 2.64936 A1 2.10610 0.00073 0.00029 0.00000 0.00048 2.10659 A2 2.12994 -0.00028 -0.00004 0.00000 -0.00013 2.12981 A3 2.04712 -0.00046 -0.00024 0.00000 -0.00034 2.04678 A4 2.12384 0.00008 0.00007 0.00000 -0.00058 2.12326 A5 2.12343 0.00026 0.00083 0.00000 0.00217 2.12560 A6 2.03577 -0.00035 -0.00091 0.00000 -0.00159 2.03418 A7 2.12210 -0.00006 0.00103 0.00000 0.00076 2.12286 A8 2.12870 -0.00004 -0.00090 0.00000 -0.00033 2.12837 A9 2.03233 0.00010 -0.00016 0.00000 -0.00045 2.03188 A10 2.10774 0.00049 -0.00138 0.00000 -0.00161 2.10613 A11 2.04680 -0.00030 0.00038 0.00000 0.00049 2.04729 A12 2.12864 -0.00019 0.00101 0.00000 0.00112 2.12976 A13 2.05490 -0.00174 -0.00788 0.00000 -0.00902 2.04587 A14 2.12981 -0.00083 -0.01043 0.00000 -0.01407 2.11574 A15 2.09823 0.00258 0.01832 0.00000 0.02312 2.12135 A16 2.04017 0.00025 -0.00145 0.00000 -0.00026 2.03991 A17 2.10996 -0.00093 -0.00224 0.00000 -0.00290 2.10707 A18 2.13305 0.00068 0.00360 0.00000 0.00310 2.13615 A19 2.13723 -0.00219 0.00767 0.00000 0.00909 2.14631 A20 2.14235 0.00315 0.00556 0.00000 0.00830 2.15066 A21 1.93240 -0.00451 -0.05065 0.00000 -0.04997 1.88243 A22 2.00326 -0.00097 -0.01305 0.00000 -0.01707 1.98619 A23 0.78445 0.00041 0.19216 0.00000 0.19330 0.97775 A24 1.88269 0.00220 -0.09567 0.00000 -0.09324 1.78944 A25 2.16064 0.00024 -0.00024 0.00000 -0.00337 2.15727 A26 2.15673 -0.00056 -0.00041 0.00000 0.00114 2.15786 A27 1.96574 0.00031 0.00065 0.00000 0.00226 1.96801 A28 2.62215 0.00059 -0.05783 0.00000 -0.04942 2.57273 A29 0.76751 0.00025 0.23708 0.00000 0.23826 1.00577 A30 2.32341 -0.00004 -0.14450 0.00000 -0.14431 2.17910 A31 2.49971 -0.00219 -0.03201 0.00000 -0.03949 2.46023 A32 2.38006 -0.00153 -0.07755 0.00000 -0.07318 2.30687 D1 3.12389 0.00019 0.00504 0.00000 0.00611 3.12999 D2 0.00148 0.00019 0.00600 0.00000 0.00626 0.00774 D3 -0.01047 0.00009 0.00238 0.00000 0.00285 -0.00762 D4 -3.13287 0.00008 0.00333 0.00000 0.00300 -3.12988 D5 0.03399 0.00018 0.02099 0.00000 0.02036 0.05435 D6 -3.10728 -0.00002 0.02034 0.00000 0.01999 -3.08729 D7 -3.11451 0.00028 0.02354 0.00000 0.02347 -3.09103 D8 0.02741 0.00009 0.02289 0.00000 0.02310 0.05051 D9 -0.07654 -0.00042 -0.05245 0.00000 -0.05160 -0.12814 D10 3.04091 -0.00010 -0.05204 0.00000 -0.04977 2.99114 D11 3.08332 -0.00043 -0.05156 0.00000 -0.05147 3.03185 D12 -0.08242 -0.00012 -0.05114 0.00000 -0.04963 -0.13205 D13 3.14037 -0.00028 -0.00066 0.00000 -0.00003 3.14033 D14 -0.00157 -0.00008 0.00003 0.00000 0.00036 -0.00121 D15 0.01029 -0.00007 0.00221 0.00000 0.00203 0.01232 D16 -3.13164 0.00013 0.00289 0.00000 0.00242 -3.12922 D17 -0.08428 -0.00027 -0.04902 0.00000 -0.04777 -0.13205 D18 3.05397 -0.00066 -0.05770 0.00000 -0.05641 2.99756 D19 3.06827 -0.00008 -0.04630 0.00000 -0.04582 3.02245 D20 -0.07666 -0.00046 -0.05498 0.00000 -0.05446 -0.13112 D21 0.11401 0.00046 0.07143 0.00000 0.06986 0.18387 D22 -3.02420 0.00085 0.08030 0.00000 0.07867 -2.94553 D23 -3.00390 0.00020 0.07143 0.00000 0.06856 -2.93534 D24 0.14108 0.00060 0.08030 0.00000 0.07737 0.21845 D25 3.13829 0.00029 0.01782 0.00000 0.01667 -3.12822 D26 0.02664 0.00053 -0.00340 0.00000 -0.00465 0.02199 D27 2.28331 0.00202 -0.18281 0.00000 -0.18599 2.09732 D28 -0.02803 0.00055 0.01788 0.00000 0.01812 -0.00991 D29 -3.13968 0.00079 -0.00335 0.00000 -0.00320 3.14031 D30 -0.88301 0.00228 -0.18275 0.00000 -0.18454 -1.06755 D31 -3.09614 0.00051 -0.00172 0.00000 -0.00762 -3.10376 D32 0.03157 0.00047 -0.00143 0.00000 -0.00414 0.02743 D33 0.04193 0.00010 -0.01093 0.00000 -0.01675 0.02518 D34 -3.11354 0.00006 -0.01064 0.00000 -0.01328 -3.12682 D35 1.75647 -0.00284 -0.05438 0.00000 -0.04540 1.71108 D36 -0.47016 0.00030 -0.13804 0.00000 -0.13621 -0.60637 D37 -0.26234 -0.00391 -0.09527 0.00000 -0.08944 -0.35179 D38 -2.48898 -0.00077 -0.17893 0.00000 -0.18025 -2.66923 D39 -2.13816 -0.00047 -0.14110 0.00000 -0.14067 -2.27883 D40 1.91839 0.00268 -0.22476 0.00000 -0.23148 1.68691 D41 1.53945 0.00103 -0.14636 0.00000 -0.14939 1.39006 D42 -1.58961 0.00108 -0.14662 0.00000 -0.15253 -1.74214 D43 -0.03134 0.00076 -0.29003 0.00000 -0.29487 -0.32621 D44 -1.05351 -0.00218 0.20756 0.00000 0.20812 -0.84539 D45 0.77794 -0.00042 0.24358 0.00000 0.24430 1.02224 Item Value Threshold Converged? Maximum Force 0.009707 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 1.202404 0.001800 NO RMS Displacement 0.220822 0.001200 NO Predicted change in Energy=-4.900701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810581 -1.527694 0.105016 2 6 0 -1.621886 -1.556232 0.738750 3 6 0 -2.543868 0.820331 -0.504385 4 6 0 -3.299508 -0.295700 -0.507124 5 1 0 -3.445584 -2.408663 0.028896 6 1 0 -1.247048 -2.463744 1.209932 7 1 0 -2.892873 1.748120 -0.957790 8 1 0 -4.289143 -0.321531 -0.959241 9 6 0 -0.773685 -0.357590 0.851132 10 6 0 -1.198398 0.849160 0.094541 11 6 0 0.320689 -0.350802 1.625366 12 6 0 -0.399923 1.921883 -0.059310 13 1 0 0.957051 0.517250 1.738131 14 1 0 0.652589 -1.209182 2.186177 15 1 0 0.614778 1.979736 0.333755 16 1 0 -0.692413 2.813291 -0.593023 17 16 0 3.434304 0.420727 -0.684036 18 8 0 2.798108 1.416242 0.080352 19 8 0 3.574204 -0.010398 -2.010728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347379 0.000000 3 C 2.440435 2.836104 0.000000 4 C 1.459991 2.440401 1.347785 0.000000 5 H 1.088636 2.134575 3.394684 2.184781 0.000000 6 H 2.131118 1.089079 3.925018 3.444022 2.496286 7 H 3.444893 3.925863 1.090034 2.132053 4.307886 8 H 2.184860 3.394395 2.134649 1.088326 2.458480 9 C 2.464706 1.472690 2.521600 2.868531 3.467278 10 C 2.872051 2.525917 1.473035 2.467259 3.958227 11 C 3.674424 2.452090 3.756737 4.201949 4.579118 12 C 4.211634 3.771919 2.451124 3.677745 5.295041 13 H 4.587365 3.456733 4.168593 4.880610 5.555686 14 H 4.052928 2.718220 4.644930 4.869023 4.784103 15 H 4.907899 4.203541 3.467527 4.605032 5.986445 16 H 4.880373 4.661573 2.721697 4.058343 5.935953 17 S 6.589199 5.612285 5.994205 6.774126 7.473057 18 O 6.334411 5.367070 5.406823 6.360566 7.322311 19 O 6.895219 6.078535 6.355311 7.042026 7.693450 6 7 8 9 10 6 H 0.000000 7 H 5.014734 0.000000 8 H 4.306823 2.496603 0.000000 9 C 2.188308 3.492445 3.954388 0.000000 10 C 3.495968 2.187871 3.468959 1.486289 0.000000 11 C 2.663626 4.626570 5.285035 1.340574 2.467986 12 C 4.643524 2.655610 4.579171 2.482861 1.346093 13 H 3.744779 4.858493 5.958349 2.132501 2.730845 14 H 2.477014 5.585738 5.924718 2.131153 3.469562 15 H 4.896794 3.745044 5.569210 2.767418 2.150124 16 H 5.604048 2.471775 4.785153 3.485208 2.141629 17 S 5.815698 6.470710 7.763911 4.546393 4.717166 18 O 5.717826 5.794407 7.370871 4.061809 4.036563 19 O 6.295715 6.784110 7.939436 5.216793 5.286655 11 12 13 14 15 11 C 0.000000 12 C 2.919334 0.000000 13 H 1.082214 2.654274 0.000000 14 H 1.077721 3.994191 1.809423 0.000000 15 H 2.680701 1.089708 2.056281 3.688102 0.000000 16 H 3.994885 1.079355 3.664262 5.070825 1.806233 17 S 3.952618 4.164739 3.465976 4.316557 3.378777 18 O 3.412788 3.240769 2.635509 3.991316 2.269068 19 O 4.891054 4.830676 4.602374 5.252326 4.267954 16 17 18 19 16 H 0.000000 17 S 4.770999 0.000000 18 O 3.819544 1.407154 0.000000 19 O 5.309155 1.401982 2.647686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298321 -0.993182 -0.655060 2 6 0 -2.238353 -1.482662 0.017479 3 6 0 -2.550608 1.310945 -0.359007 4 6 0 -3.475653 0.446461 -0.821052 5 1 0 -4.055151 -1.642617 -1.091605 6 1 0 -2.096407 -2.553037 0.159756 7 1 0 -2.666569 2.388521 -0.475451 8 1 0 -4.377658 0.783074 -1.328527 9 6 0 -1.225291 -0.598683 0.618398 10 6 0 -1.323017 0.852820 0.314027 11 6 0 -0.271975 -1.083101 1.426895 12 6 0 -0.340471 1.721165 0.618244 13 1 0 0.478585 -0.458127 1.893001 14 1 0 -0.176767 -2.129460 1.666793 15 1 0 0.600098 1.428519 1.084240 16 1 0 -0.395678 2.780437 0.418488 17 16 0 3.233490 -0.254145 -0.200293 18 8 0 2.669495 0.536736 0.817794 19 8 0 3.492484 -0.233432 -1.577988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8448935 0.4017486 0.3864718 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 314.4538924575 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989518 -0.143607 0.011887 0.009432 Ang= -16.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980302 0.196764 -0.009366 -0.014277 Ang= 22.78 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) = -0.146871159311E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9996 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 0.000109246 0.000797830 -0.000100448 2 6 -0.000610696 0.000401244 0.000079344 3 6 -0.000232703 -0.000519482 -0.000087193 4 6 0.000855649 0.000107337 0.000303481 5 1 0.000043559 0.000077120 -0.000038775 6 1 0.000206870 -0.000025216 -0.000138982 7 1 0.000033395 -0.000149763 0.000065304 8 1 0.000075926 -0.000025199 0.000040789 9 6 -0.002075426 0.001214861 -0.001376242 10 6 0.001262323 0.003909420 -0.001397596 11 6 0.002825993 -0.002844795 0.000998793 12 6 -0.001627697 -0.002593921 0.000094350 13 1 0.000789581 0.000045496 0.000958933 14 1 0.000460462 0.000243082 0.000926682 15 1 -0.001833564 0.000007119 -0.000507187 16 1 -0.000053545 -0.000484280 0.000021210 17 16 -0.000365762 0.000673215 0.002014734 18 8 0.000480039 -0.001674845 -0.001797743 19 8 -0.000343648 0.000840779 -0.000059454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003909420 RMS 0.001137243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205635 RMS 0.000810568 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00099 0.00248 0.00361 0.00748 Eigenvalues --- 0.00829 0.01026 0.01057 0.01595 0.01885 Eigenvalues --- 0.01958 0.02032 0.02238 0.02295 0.02425 Eigenvalues --- 0.02767 0.02886 0.03027 0.03112 0.03254 Eigenvalues --- 0.03726 0.05213 0.05661 0.08998 0.10377 Eigenvalues --- 0.10874 0.10975 0.11022 0.11266 0.13643 Eigenvalues --- 0.14548 0.14645 0.16214 0.22198 0.26049 Eigenvalues --- 0.26071 0.26150 0.27263 0.27577 0.27691 Eigenvalues --- 0.27975 0.30626 0.35636 0.38417 0.38743 Eigenvalues --- 0.41664 0.52352 0.65666 0.66629 0.70663 Eigenvalues --- 0.75664 RFO step: Lambda=-3.15084700D-04 EMin= 3.59485759D-04 Quartic linear search produced a step of -0.02456. Iteration 1 RMS(Cart)= 0.05108576 RMS(Int)= 0.00172326 Iteration 2 RMS(Cart)= 0.00183690 RMS(Int)= 0.00036496 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00036494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 -0.00041 -0.00001 0.00002 0.00003 2.54620 R2 2.75898 -0.00083 -0.00001 -0.00093 -0.00091 2.75808 R3 2.05722 -0.00009 0.00001 -0.00004 -0.00004 2.05719 R4 2.05806 0.00003 0.00000 0.00044 0.00044 2.05850 R5 2.78298 -0.00041 0.00003 0.00042 0.00044 2.78342 R6 2.54694 -0.00107 -0.00002 -0.00108 -0.00109 2.54585 R7 2.05987 -0.00017 -0.00001 -0.00009 -0.00010 2.05976 R8 2.78363 -0.00047 0.00002 -0.00010 -0.00011 2.78353 R9 2.05664 -0.00009 0.00000 0.00006 0.00006 2.05670 R10 2.80868 0.00136 0.00003 0.00533 0.00566 2.81434 R11 2.53332 0.00378 0.00004 0.00959 0.00987 2.54318 R12 2.54375 -0.00421 -0.00010 -0.00356 -0.00352 2.54022 R13 2.04509 0.00060 -0.00004 0.00198 0.00194 2.04703 R14 2.03660 0.00043 0.00001 0.00051 0.00052 2.03712 R15 7.46937 -0.00092 -0.01538 0.14971 0.13416 7.60353 R16 2.05925 -0.00075 -0.00010 -0.00758 -0.00785 2.05140 R17 2.03969 -0.00040 0.00001 -0.00021 -0.00019 2.03949 R18 4.28792 0.00116 0.00068 0.04600 0.04661 4.33453 R19 2.65914 -0.00173 -0.00007 -0.00699 -0.00701 2.65213 R20 2.64936 -0.00024 0.00002 0.00192 0.00194 2.65131 A1 2.10659 0.00032 0.00000 0.00075 0.00079 2.10738 A2 2.12981 -0.00013 0.00000 -0.00051 -0.00052 2.12929 A3 2.04678 -0.00019 0.00000 -0.00024 -0.00026 2.04651 A4 2.12326 0.00006 0.00002 -0.00090 -0.00088 2.12237 A5 2.12560 0.00013 -0.00002 0.00251 0.00249 2.12809 A6 2.03418 -0.00018 0.00000 -0.00154 -0.00154 2.03263 A7 2.12286 0.00001 0.00003 -0.00009 -0.00005 2.12281 A8 2.12837 -0.00006 -0.00003 0.00038 0.00031 2.12868 A9 2.03188 0.00005 0.00000 -0.00026 -0.00024 2.03164 A10 2.10613 0.00018 -0.00002 -0.00023 -0.00023 2.10591 A11 2.04729 -0.00012 0.00000 0.00012 0.00011 2.04740 A12 2.12976 -0.00006 0.00002 0.00011 0.00012 2.12988 A13 2.04587 -0.00076 -0.00013 -0.00366 -0.00386 2.04201 A14 2.11574 -0.00054 -0.00011 -0.00875 -0.00892 2.10682 A15 2.12135 0.00130 0.00024 0.01248 0.01285 2.13420 A16 2.03991 0.00017 -0.00006 0.00253 0.00247 2.04238 A17 2.10707 -0.00030 -0.00003 -0.00095 -0.00091 2.10615 A18 2.13615 0.00012 0.00008 -0.00157 -0.00156 2.13459 A19 2.14631 -0.00058 0.00011 0.00247 0.00239 2.14870 A20 2.15066 0.00108 0.00004 0.00034 0.00011 2.15076 A21 1.88243 -0.00150 -0.00100 0.00502 0.00398 1.88641 A22 1.98619 -0.00050 -0.00015 -0.00274 -0.00247 1.98372 A23 0.97775 0.00014 0.00371 -0.03869 -0.03522 0.94253 A24 1.78944 0.00103 -0.00192 0.03574 0.03383 1.82327 A25 2.15727 -0.00012 0.00007 -0.01267 -0.01319 2.14408 A26 2.15786 -0.00018 -0.00005 0.00598 0.00622 2.16409 A27 1.96801 0.00030 -0.00003 0.00674 0.00700 1.97501 A28 2.57273 0.00030 -0.00133 0.01981 0.01795 2.59068 A29 1.00577 -0.00014 0.00458 -0.05430 -0.05141 0.95436 A30 2.17910 0.00064 -0.00281 0.04645 0.04324 2.22234 A31 2.46023 -0.00110 -0.00044 0.00011 0.00094 2.46117 A32 2.30687 -0.00022 -0.00161 -0.01137 -0.01326 2.29361 D1 3.12999 0.00015 0.00007 0.00501 0.00503 3.13502 D2 0.00774 0.00008 0.00011 0.00038 0.00050 0.00824 D3 -0.00762 0.00008 0.00003 0.00349 0.00349 -0.00413 D4 -3.12988 0.00002 0.00007 -0.00114 -0.00103 -3.13091 D5 0.05435 0.00006 0.00042 -0.00410 -0.00363 0.05072 D6 -3.08729 -0.00002 0.00040 -0.00476 -0.00435 -3.09164 D7 -3.09103 0.00012 0.00046 -0.00265 -0.00217 -3.09321 D8 0.05051 0.00004 0.00044 -0.00331 -0.00289 0.04762 D9 -0.12814 -0.00008 -0.00104 0.00969 0.00855 -0.11959 D10 2.99114 0.00006 -0.00107 0.01338 0.01220 3.00334 D11 3.03185 -0.00015 -0.00100 0.00529 0.00424 3.03609 D12 -0.13205 -0.00001 -0.00103 0.00897 0.00789 -0.12416 D13 3.14033 -0.00010 -0.00003 -0.00064 -0.00075 3.13958 D14 -0.00121 -0.00001 -0.00001 0.00005 0.00000 -0.00121 D15 0.01232 -0.00004 0.00005 -0.00234 -0.00231 0.01000 D16 -3.12922 0.00004 0.00007 -0.00165 -0.00156 -3.13078 D17 -0.13205 -0.00005 -0.00098 0.01175 0.01074 -0.12131 D18 2.99756 -0.00018 -0.00115 0.01191 0.01053 3.00810 D19 3.02245 0.00001 -0.00091 0.01014 0.00925 3.03170 D20 -0.13112 -0.00013 -0.00108 0.01029 0.00905 -0.12207 D21 0.18387 0.00008 0.00143 -0.01521 -0.01367 0.17020 D22 -2.94553 0.00021 0.00160 -0.01537 -0.01347 -2.95900 D23 -2.93534 -0.00004 0.00146 -0.01862 -0.01708 -2.95242 D24 0.21845 0.00009 0.00163 -0.01878 -0.01688 0.20157 D25 -3.12822 0.00015 0.00037 0.00131 0.00178 -3.12645 D26 0.02199 0.00000 -0.00004 -0.01037 -0.01022 0.01177 D27 2.09732 0.00083 -0.00347 0.04459 0.04157 2.13889 D28 -0.00991 0.00028 0.00034 0.00494 0.00539 -0.00452 D29 3.14031 0.00012 -0.00007 -0.00674 -0.00661 3.13370 D30 -1.06755 0.00095 -0.00351 0.04821 0.04518 -1.02237 D31 -3.10376 0.00010 0.00011 -0.00994 -0.00953 -3.11329 D32 0.02743 0.00013 0.00004 -0.00434 -0.00429 0.02314 D33 0.02518 -0.00005 -0.00007 -0.00975 -0.00972 0.01546 D34 -3.12682 -0.00002 -0.00014 -0.00415 -0.00448 -3.13130 D35 1.71108 -0.00150 -0.00128 0.03363 0.03193 1.74301 D36 -0.60637 0.00006 -0.00273 0.06335 0.06082 -0.54555 D37 -0.35179 -0.00169 -0.00199 0.03378 0.03123 -0.32056 D38 -2.66923 -0.00013 -0.00344 0.06350 0.06011 -2.60912 D39 -2.27883 -0.00044 -0.00275 0.05930 0.05664 -2.22219 D40 1.68691 0.00112 -0.00420 0.08902 0.08553 1.77244 D41 1.39006 0.00043 -0.00277 0.03310 0.02988 1.41994 D42 -1.74214 0.00041 -0.00270 0.02803 0.02514 -1.71699 D43 -0.32621 0.00053 -0.00552 0.11045 0.10511 -0.22110 D44 -0.84539 -0.00134 0.00402 -0.07242 -0.06628 -0.91167 D45 1.02224 -0.00015 0.00472 -0.05701 -0.05222 0.97002 Item Value Threshold Converged? Maximum Force 0.004206 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.316833 0.001800 NO RMS Displacement 0.051375 0.001200 NO Predicted change in Energy=-1.729794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.842240 -1.518003 0.133962 2 6 0 -1.653994 -1.551502 0.768326 3 6 0 -2.542263 0.812070 -0.522725 4 6 0 -3.312740 -0.292922 -0.504767 5 1 0 -3.489959 -2.391025 0.075851 6 1 0 -1.291969 -2.456379 1.254877 7 1 0 -2.877066 1.734690 -0.996789 8 1 0 -4.301154 -0.314939 -0.959820 9 6 0 -0.784776 -0.365741 0.857412 10 6 0 -1.199320 0.836221 0.081910 11 6 0 0.318717 -0.378740 1.627670 12 6 0 -0.392451 1.898780 -0.082050 13 1 0 0.977370 0.474859 1.732360 14 1 0 0.629076 -1.237463 2.200686 15 1 0 0.612564 1.943429 0.325847 16 1 0 -0.667903 2.786720 -0.630205 17 16 0 3.483012 0.467290 -0.709193 18 8 0 2.827621 1.380596 0.131041 19 8 0 3.644286 0.157263 -2.067984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347393 0.000000 3 C 2.439358 2.835896 0.000000 4 C 1.459510 2.440538 1.347206 0.000000 5 H 1.088616 2.134265 3.393559 2.184162 0.000000 6 H 2.130807 1.089310 3.925030 3.443895 2.495101 7 H 3.443810 3.925633 1.089981 2.131457 4.306707 8 H 2.184526 3.394559 2.134221 1.088357 2.457802 9 C 2.466626 1.472924 2.526020 2.872531 3.468519 10 C 2.871284 2.525692 1.472978 2.466921 3.957548 11 C 3.677055 2.450598 3.771928 4.212141 4.578585 12 C 4.209814 3.770818 2.448841 3.675640 5.293573 13 H 4.595193 3.458262 4.193679 4.898905 5.560067 14 H 4.049702 2.713427 4.655636 4.873351 4.776199 15 H 4.894282 4.188987 3.457308 4.593385 5.973331 16 H 4.882861 4.663522 2.724705 4.061415 5.938987 17 S 6.682897 5.713792 6.038012 6.841195 7.576845 18 O 6.367826 5.393348 5.439328 6.396010 7.357988 19 O 7.051957 6.247904 6.410147 7.144684 7.873198 6 7 8 9 10 6 H 0.000000 7 H 5.014738 0.000000 8 H 4.306489 2.496071 0.000000 9 C 2.187691 3.496791 3.958513 0.000000 10 C 3.496520 2.187618 3.468681 1.489282 0.000000 11 C 2.655159 4.644072 5.295506 1.345795 2.483937 12 C 4.643696 2.652731 4.577006 2.482853 1.344228 13 H 3.737652 4.887956 5.977828 2.139463 2.755458 14 H 2.463884 5.599159 5.928492 2.136180 3.483161 15 H 4.883508 3.737707 5.558577 2.750888 2.137366 16 H 5.606521 2.474177 4.788470 3.487789 2.143352 17 S 5.933452 6.491503 7.827384 4.621927 4.763002 18 O 5.740767 5.825877 7.408390 4.077587 4.063866 19 O 6.499165 6.794392 8.036231 5.333672 5.342616 11 12 13 14 15 11 C 0.000000 12 C 2.935302 0.000000 13 H 1.083243 2.682545 0.000000 14 H 1.077996 4.011287 1.809056 0.000000 15 H 2.678350 1.085554 2.065929 3.692339 0.000000 16 H 4.011429 1.079252 3.692335 5.088237 1.806867 17 S 4.023613 4.178719 3.498497 4.417978 3.389656 18 O 3.410243 3.268454 2.609216 3.996406 2.293733 19 O 5.000457 4.824113 4.653592 5.409094 4.255838 16 17 18 19 16 H 0.000000 17 S 4.755638 0.000000 18 O 3.843874 1.403446 0.000000 19 O 5.251307 1.403011 2.645600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.356395 -0.875453 -0.749207 2 6 0 -2.304840 -1.460802 -0.143348 3 6 0 -2.546174 1.363763 -0.220133 4 6 0 -3.495955 0.577308 -0.762689 5 1 0 -4.133606 -1.455582 -1.243655 6 1 0 -2.189927 -2.543774 -0.119609 7 1 0 -2.633361 2.450247 -0.223119 8 1 0 -4.390740 0.988669 -1.226005 9 6 0 -1.261001 -0.674967 0.536629 10 6 0 -1.329389 0.805954 0.394640 11 6 0 -0.308936 -1.283727 1.267483 12 6 0 -0.329501 1.612484 0.790472 13 1 0 0.468282 -0.743695 1.794468 14 1 0 -0.249188 -2.353477 1.386395 15 1 0 0.592699 1.237919 1.223689 16 1 0 -0.353890 2.688381 0.709006 17 16 0 3.275715 -0.237200 -0.230690 18 8 0 2.674060 0.328540 0.904038 19 8 0 3.584869 0.063853 -1.565691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8689439 0.3922754 0.3779481 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 313.7220755355 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997710 -0.067553 0.001997 0.002648 Ang= -7.76 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) = -0.148605099994E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9996 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 0.000233782 0.000504224 -0.000006097 2 6 -0.000382309 0.000414028 -0.000076713 3 6 0.000100054 -0.000359512 0.000079259 4 6 0.000427827 -0.000211793 0.000237485 5 1 0.000022758 0.000043493 -0.000016889 6 1 0.000049548 -0.000014633 -0.000042611 7 1 0.000060297 -0.000082142 0.000059552 8 1 0.000036444 -0.000032631 0.000038143 9 6 0.001967158 0.001460569 0.001224584 10 6 0.000950166 0.000623417 0.000099679 11 6 -0.002829816 -0.000811147 -0.002502533 12 6 -0.001276258 -0.001723284 0.000234877 13 1 0.000227360 -0.000366925 0.000259290 14 1 0.000300440 0.000304165 0.000289881 15 1 0.000623584 0.001036503 -0.000174963 16 1 -0.000123916 -0.000635061 0.000114816 17 16 0.001328878 -0.002026564 -0.001125721 18 8 -0.001276225 0.000872678 0.000274792 19 8 -0.000439774 0.001004614 0.001033168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829816 RMS 0.000876550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002966208 RMS 0.000490168 Search for a local minimum. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.73D-04 DEPred=-1.73D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.3360D+00 8.1515D-01 Trust test= 1.00D+00 RLast= 2.72D-01 DXMaxT set to 8.15D-01 ITU= 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00099 0.00269 0.00367 0.00751 Eigenvalues --- 0.00826 0.01025 0.01092 0.01597 0.01852 Eigenvalues --- 0.01955 0.02001 0.02146 0.02236 0.02307 Eigenvalues --- 0.02500 0.02775 0.02910 0.03059 0.03149 Eigenvalues --- 0.03795 0.05206 0.05461 0.08773 0.10364 Eigenvalues --- 0.10520 0.10890 0.11022 0.11097 0.13297 Eigenvalues --- 0.14538 0.14644 0.16207 0.24494 0.25999 Eigenvalues --- 0.26061 0.26135 0.27244 0.27543 0.27683 Eigenvalues --- 0.27970 0.31646 0.37705 0.38477 0.38736 Eigenvalues --- 0.41586 0.52320 0.65733 0.69607 0.71494 Eigenvalues --- 0.76954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.21158982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10104 -0.10104 Iteration 1 RMS(Cart)= 0.08710867 RMS(Int)= 0.00761063 Iteration 2 RMS(Cart)= 0.01020230 RMS(Int)= 0.00068278 Iteration 3 RMS(Cart)= 0.00004718 RMS(Int)= 0.00068233 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54620 -0.00061 0.00000 -0.00113 -0.00107 2.54513 R2 2.75808 -0.00080 -0.00009 -0.00258 -0.00251 2.75557 R3 2.05719 -0.00005 0.00000 -0.00007 -0.00007 2.05711 R4 2.05850 0.00001 0.00004 0.00047 0.00051 2.05901 R5 2.78342 -0.00033 0.00004 0.00075 0.00069 2.78411 R6 2.54585 -0.00047 -0.00011 -0.00084 -0.00084 2.54501 R7 2.05976 -0.00011 -0.00001 -0.00024 -0.00025 2.05951 R8 2.78353 -0.00036 -0.00001 0.00091 0.00085 2.78437 R9 2.05670 -0.00005 0.00001 -0.00003 -0.00002 2.05667 R10 2.81434 -0.00105 0.00057 -0.00208 -0.00176 2.81258 R11 2.54318 -0.00297 0.00100 -0.00505 -0.00448 2.53870 R12 2.54022 -0.00197 -0.00036 -0.00210 -0.00209 2.53814 R13 2.04703 -0.00013 0.00020 0.00262 0.00281 2.04985 R14 2.03712 0.00000 0.00005 0.00071 0.00076 2.03788 R15 7.60353 0.00002 0.01356 0.26030 0.27337 7.87690 R16 2.05140 0.00023 -0.00079 0.00161 0.00131 2.05271 R17 2.03949 -0.00055 -0.00002 -0.00096 -0.00098 2.03851 R18 4.33453 -0.00036 0.00471 -0.05977 -0.05452 4.28001 R19 2.65213 0.00118 -0.00071 0.00776 0.00737 2.65950 R20 2.65131 -0.00127 0.00020 0.00177 0.00196 2.65327 A1 2.10738 -0.00005 0.00008 -0.00075 -0.00069 2.10669 A2 2.12929 0.00004 -0.00005 0.00021 0.00017 2.12946 A3 2.04651 0.00001 -0.00003 0.00054 0.00052 2.04704 A4 2.12237 -0.00006 -0.00009 -0.00068 -0.00063 2.12174 A5 2.12809 0.00016 0.00025 0.00248 0.00244 2.13052 A6 2.03263 -0.00010 -0.00016 -0.00173 -0.00175 2.03088 A7 2.12281 -0.00001 -0.00001 -0.00107 -0.00100 2.12181 A8 2.12868 0.00009 0.00003 0.00249 0.00236 2.13105 A9 2.03164 -0.00007 -0.00002 -0.00139 -0.00134 2.03030 A10 2.10591 -0.00008 -0.00002 -0.00050 -0.00047 2.10543 A11 2.04740 0.00000 0.00001 0.00027 0.00025 2.04765 A12 2.12988 0.00008 0.00001 0.00024 0.00022 2.13010 A13 2.04201 -0.00011 -0.00039 0.00011 -0.00003 2.04199 A14 2.10682 -0.00062 -0.00090 -0.00557 -0.00546 2.10136 A15 2.13420 0.00073 0.00130 0.00554 0.00556 2.13975 A16 2.04238 0.00000 0.00025 -0.00031 -0.00021 2.04216 A17 2.10615 -0.00017 -0.00009 -0.00421 -0.00382 2.10233 A18 2.13459 0.00017 -0.00016 0.00451 0.00403 2.13862 A19 2.14870 0.00013 0.00024 0.00048 -0.00010 2.14860 A20 2.15076 0.00024 0.00001 0.00647 0.00548 2.15625 A21 1.88641 0.00017 0.00040 0.02079 0.02010 1.90651 A22 1.98372 -0.00036 -0.00025 -0.00698 -0.00550 1.97822 A23 0.94253 -0.00022 -0.00356 -0.07633 -0.07952 0.86301 A24 1.82327 -0.00005 0.00342 0.04724 0.04926 1.87253 A25 2.14408 0.00006 -0.00133 0.00729 0.00599 2.15007 A26 2.16409 -0.00038 0.00063 -0.00575 -0.00514 2.15895 A27 1.97501 0.00032 0.00071 -0.00153 -0.00085 1.97416 A28 2.59068 -0.00012 0.00181 0.02456 0.02536 2.61604 A29 0.95436 0.00003 -0.00519 -0.07841 -0.08490 0.86945 A30 2.22234 -0.00020 0.00437 0.03901 0.04114 2.26348 A31 2.46117 -0.00069 0.00009 -0.03129 -0.02859 2.43257 A32 2.29361 -0.00002 -0.00134 0.02612 0.02353 2.31715 D1 3.13502 0.00010 0.00051 0.00552 0.00592 3.14094 D2 0.00824 0.00003 0.00005 0.00009 0.00009 0.00833 D3 -0.00413 0.00004 0.00035 0.00391 0.00422 0.00009 D4 -3.13091 -0.00003 -0.00010 -0.00152 -0.00161 -3.13252 D5 0.05072 -0.00004 -0.00037 -0.00789 -0.00822 0.04250 D6 -3.09164 -0.00004 -0.00044 -0.00756 -0.00796 -3.09960 D7 -3.09321 0.00002 -0.00022 -0.00636 -0.00659 -3.09980 D8 0.04762 0.00002 -0.00029 -0.00603 -0.00634 0.04128 D9 -0.11959 0.00003 0.00086 0.01642 0.01723 -0.10236 D10 3.00334 0.00014 0.00123 0.02142 0.02242 3.02577 D11 3.03609 -0.00004 0.00043 0.01125 0.01168 3.04777 D12 -0.12416 0.00007 0.00080 0.01625 0.01688 -0.10728 D13 3.13958 0.00001 -0.00008 0.00100 0.00090 3.14048 D14 -0.00121 0.00000 0.00000 0.00065 0.00063 -0.00057 D15 0.01000 -0.00003 -0.00023 -0.00210 -0.00229 0.00771 D16 -3.13078 -0.00004 -0.00016 -0.00245 -0.00256 -3.13335 D17 -0.12131 0.00008 0.00108 0.01857 0.01956 -0.10176 D18 3.00810 0.00000 0.00106 0.01815 0.01915 3.02725 D19 3.03170 0.00004 0.00093 0.01562 0.01652 3.04822 D20 -0.12207 -0.00004 0.00091 0.01520 0.01611 -0.10596 D21 0.17020 -0.00011 -0.00138 -0.02518 -0.02637 0.14382 D22 -2.95900 -0.00002 -0.00136 -0.02468 -0.02590 -2.98490 D23 -2.95242 -0.00020 -0.00173 -0.03013 -0.03156 -2.98398 D24 0.20157 -0.00012 -0.00171 -0.02964 -0.03109 0.17048 D25 -3.12645 0.00001 0.00018 0.00634 0.00649 -3.11996 D26 0.01177 -0.00010 -0.00103 -0.00738 -0.00820 0.00357 D27 2.13889 0.00018 0.00420 0.08574 0.09023 2.22911 D28 -0.00452 0.00011 0.00054 0.01154 0.01191 0.00740 D29 3.13370 0.00000 -0.00067 -0.00218 -0.00278 3.13092 D30 -1.02237 0.00029 0.00456 0.09094 0.09565 -0.92672 D31 -3.11329 -0.00025 -0.00096 -0.01035 -0.01071 -3.12400 D32 0.02314 -0.00019 -0.00043 -0.00976 -0.00989 0.01325 D33 0.01546 -0.00033 -0.00098 -0.01083 -0.01117 0.00429 D34 -3.13130 -0.00028 -0.00045 -0.01024 -0.01035 3.14154 D35 1.74301 -0.00057 0.00323 -0.01358 -0.01248 1.73053 D36 -0.54555 0.00025 0.00614 0.06830 0.07406 -0.47149 D37 -0.32056 -0.00062 0.00316 -0.00216 -0.00084 -0.32140 D38 -2.60912 0.00020 0.00607 0.07972 0.08570 -2.52342 D39 -2.22219 -0.00019 0.00572 0.04035 0.04633 -2.17585 D40 1.77244 0.00063 0.00864 0.12223 0.13288 1.90531 D41 1.41994 -0.00025 0.00302 0.04261 0.04608 1.46602 D42 -1.71699 -0.00030 0.00254 0.04209 0.04535 -1.67164 D43 -0.22110 0.00050 0.01062 0.13040 0.14209 -0.07901 D44 -0.91167 0.00035 -0.00670 -0.08066 -0.08757 -0.99924 D45 0.97002 0.00030 -0.00528 -0.09022 -0.09452 0.87550 Item Value Threshold Converged? Maximum Force 0.002966 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.557943 0.001800 NO RMS Displacement 0.093894 0.001200 NO Predicted change in Energy=-1.368354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909463 -1.498992 0.189764 2 6 0 -1.721923 -1.550661 0.823020 3 6 0 -2.529420 0.793024 -0.547490 4 6 0 -3.336141 -0.284083 -0.494519 5 1 0 -3.587732 -2.350076 0.165093 6 1 0 -1.389431 -2.450782 1.339178 7 1 0 -2.832350 1.708359 -1.055590 8 1 0 -4.322788 -0.289748 -0.953854 9 6 0 -0.807856 -0.396040 0.866800 10 6 0 -1.189409 0.798518 0.065149 11 6 0 0.305674 -0.438603 1.617151 12 6 0 -0.361258 1.839912 -0.118288 13 1 0 0.998448 0.392265 1.696937 14 1 0 0.591776 -1.292052 2.211048 15 1 0 0.640756 1.883475 0.298849 16 1 0 -0.618103 2.714450 -0.695249 17 16 0 3.588273 0.588512 -0.737442 18 8 0 2.841663 1.365213 0.168062 19 8 0 3.776098 0.452514 -2.122209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346824 0.000000 3 C 2.437481 2.832528 0.000000 4 C 1.458184 2.438408 1.346761 0.000000 5 H 1.088578 2.133818 3.392179 2.183280 0.000000 6 H 2.130154 1.089581 3.921910 3.441905 2.494223 7 H 3.441504 3.922172 1.089848 2.130359 4.304830 8 H 2.183489 3.392888 2.133939 1.088344 2.457092 9 C 2.468123 1.473290 2.525445 2.873665 3.469634 10 C 2.872746 2.525190 1.473427 2.468545 3.959241 11 C 3.674093 2.445090 3.773637 4.212582 4.573928 12 C 4.211475 3.772726 2.445632 3.674620 5.295889 13 H 4.595671 3.455302 4.200466 4.903936 5.558780 14 H 4.048096 2.710479 4.658212 4.874897 4.772173 15 H 4.904797 4.201226 3.457657 4.598201 5.985061 16 H 4.877158 4.659907 2.714193 4.052064 5.933659 17 S 6.887521 5.933741 6.124057 6.983405 7.806722 18 O 6.424919 5.455054 5.448665 6.428410 7.425666 19 O 7.338278 6.550979 6.508091 7.333205 8.204405 6 7 8 9 10 6 H 0.000000 7 H 5.011525 0.000000 8 H 4.304957 2.494832 0.000000 9 C 2.187084 3.496091 3.959902 0.000000 10 C 3.495871 2.187035 3.469979 1.488354 0.000000 11 C 2.645660 4.647600 5.296686 1.343424 2.484844 12 C 4.646656 2.646155 4.574641 2.483814 1.343125 13 H 3.729997 4.897297 5.983927 2.138525 2.759437 14 H 2.455197 5.603394 5.930780 2.137477 3.485396 15 H 4.897931 3.731975 5.561378 2.759934 2.140385 16 H 5.604772 2.458649 4.776690 3.485851 2.139016 17 S 6.190896 6.525310 7.962604 4.782143 4.849175 18 O 5.816829 5.814594 7.438209 4.112085 4.072011 19 O 6.862436 6.810757 8.216323 5.537767 5.436958 11 12 13 14 15 11 C 0.000000 12 C 2.940779 0.000000 13 H 1.084732 2.690637 0.000000 14 H 1.078399 4.017870 1.807379 0.000000 15 H 2.691142 1.086248 2.075163 3.707139 0.000000 16 H 4.017748 1.078735 3.705177 5.095334 1.806510 17 S 4.168277 4.189051 3.559762 4.605335 3.382113 18 O 3.432908 3.250545 2.584865 4.036935 2.264883 19 O 5.178876 4.801905 4.722801 5.653365 4.211834 16 17 18 19 16 H 0.000000 17 S 4.713279 0.000000 18 O 3.812576 1.407348 0.000000 19 O 5.144082 1.404049 2.636576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477794 -0.681369 -0.819880 2 6 0 -2.444267 -1.396058 -0.335135 3 6 0 -2.526452 1.418624 -0.028492 4 6 0 -3.532456 0.764656 -0.640086 5 1 0 -4.301329 -1.149006 -1.356636 6 1 0 -2.389452 -2.476970 -0.460877 7 1 0 -2.550943 2.498961 0.113074 8 1 0 -4.411837 1.282218 -1.018650 9 6 0 -1.334591 -0.766020 0.401245 10 6 0 -1.330750 0.720481 0.475375 11 6 0 -0.389695 -1.522222 0.984442 12 6 0 -0.290115 1.416780 0.961410 13 1 0 0.434802 -1.105875 1.553215 14 1 0 -0.382835 -2.599999 0.948500 15 1 0 0.618639 0.948949 1.329151 16 1 0 -0.267196 2.493466 1.023800 17 16 0 3.370696 -0.217592 -0.253269 18 8 0 2.660187 0.052652 0.931118 19 8 0 3.749280 0.429909 -1.440186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9404723 0.3770582 0.3607514 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 312.6834388449 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995933 -0.089826 0.002766 0.006375 Ang= -10.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150432086089E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9996 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 0.000015956 -0.000209630 0.000030827 2 6 0.000161951 -0.000147185 -0.000048515 3 6 0.000240499 0.000169950 0.000004321 4 6 -0.000120707 0.000095792 -0.000028360 5 1 -0.000005520 0.000001946 0.000014025 6 1 -0.000085840 0.000035709 0.000081392 7 1 0.000004005 0.000019955 -0.000036951 8 1 -0.000005218 0.000011564 -0.000001834 9 6 -0.000062282 0.000455723 -0.000049646 10 6 0.000137440 -0.000323146 0.000017448 11 6 -0.000212889 0.000812436 0.000147824 12 6 -0.000240964 -0.000688050 0.000279725 13 1 0.000182124 -0.000741311 -0.000266576 14 1 0.000159271 0.000155074 -0.000223541 15 1 0.000187820 0.000561904 -0.000261435 16 1 -0.000020772 -0.000012056 0.000108844 17 16 -0.000381849 0.000095102 0.000286337 18 8 0.000184360 -0.000726645 -0.000795562 19 8 -0.000137387 0.000432867 0.000741677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812436 RMS 0.000304117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015133 RMS 0.000199806 Search for a local minimum. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 DE= -1.83D-04 DEPred=-1.37D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.3709D+00 1.3281D+00 Trust test= 1.34D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00098 0.00283 0.00329 0.00748 Eigenvalues --- 0.00840 0.00991 0.01033 0.01557 0.01746 Eigenvalues --- 0.01903 0.01968 0.02212 0.02271 0.02298 Eigenvalues --- 0.02515 0.02838 0.03043 0.03078 0.03245 Eigenvalues --- 0.04159 0.05145 0.05277 0.09020 0.10373 Eigenvalues --- 0.10830 0.10913 0.11021 0.11136 0.13264 Eigenvalues --- 0.14552 0.14641 0.16191 0.23857 0.26055 Eigenvalues --- 0.26075 0.26139 0.27330 0.27523 0.27884 Eigenvalues --- 0.27986 0.31048 0.37155 0.38638 0.38739 Eigenvalues --- 0.41570 0.52158 0.65746 0.70083 0.72211 Eigenvalues --- 0.74103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.47162303D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48150 -0.12452 -0.35698 Iteration 1 RMS(Cart)= 0.11048467 RMS(Int)= 0.01176117 Iteration 2 RMS(Cart)= 0.01573729 RMS(Int)= 0.00210559 Iteration 3 RMS(Cart)= 0.00018131 RMS(Int)= 0.00210258 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00210258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54513 0.00006 -0.00051 0.00049 0.00006 2.54519 R2 2.75557 0.00021 -0.00153 0.00129 0.00015 2.75572 R3 2.05711 0.00000 -0.00005 -0.00012 -0.00017 2.05695 R4 2.05901 -0.00002 0.00040 -0.00037 0.00003 2.05904 R5 2.78411 0.00009 0.00049 -0.00014 0.00005 2.78416 R6 2.54501 0.00011 -0.00080 0.00084 0.00035 2.54536 R7 2.05951 0.00003 -0.00016 0.00012 -0.00003 2.05948 R8 2.78437 -0.00017 0.00037 -0.00050 -0.00021 2.78417 R9 2.05667 0.00001 0.00001 -0.00007 -0.00006 2.05661 R10 2.81258 -0.00056 0.00117 -0.00125 -0.00033 2.81225 R11 2.53870 -0.00019 0.00136 -0.00090 -0.00091 2.53779 R12 2.53814 -0.00036 -0.00226 0.00245 0.00179 2.53993 R13 2.04985 -0.00047 0.00205 -0.00124 0.00081 2.05066 R14 2.03788 -0.00020 0.00055 -0.00034 0.00021 2.03809 R15 7.87690 -0.00030 0.17952 0.11792 0.29547 8.17237 R16 2.05271 0.00002 -0.00217 0.00211 0.00158 2.05429 R17 2.03851 -0.00006 -0.00054 0.00000 -0.00054 2.03798 R18 4.28001 -0.00006 -0.00961 -0.07352 -0.08124 4.19877 R19 2.65950 -0.00102 0.00105 -0.00527 -0.00275 2.65676 R20 2.65327 -0.00079 0.00164 -0.00145 0.00019 2.65345 A1 2.10669 -0.00008 -0.00005 0.00006 -0.00004 2.10665 A2 2.12946 0.00004 -0.00011 0.00005 -0.00003 2.12943 A3 2.04704 0.00004 0.00016 -0.00012 0.00007 2.04710 A4 2.12174 0.00000 -0.00062 -0.00005 -0.00030 2.12144 A5 2.13052 -0.00006 0.00206 -0.00119 0.00011 2.13064 A6 2.03088 0.00007 -0.00139 0.00122 0.00020 2.03109 A7 2.12181 0.00003 -0.00050 0.00004 -0.00032 2.12149 A8 2.13105 -0.00006 0.00125 -0.00062 0.00035 2.13139 A9 2.03030 0.00003 -0.00073 0.00058 -0.00001 2.03029 A10 2.10543 -0.00004 -0.00031 0.00061 0.00049 2.10592 A11 2.04765 0.00003 0.00016 -0.00027 -0.00020 2.04745 A12 2.13010 0.00001 0.00015 -0.00034 -0.00029 2.12982 A13 2.04199 0.00008 -0.00139 0.00232 0.00173 2.04371 A14 2.10136 -0.00004 -0.00581 0.00385 0.00056 2.10192 A15 2.13975 -0.00004 0.00726 -0.00616 -0.00224 2.13752 A16 2.04216 0.00017 0.00078 0.00064 0.00075 2.04291 A17 2.10233 -0.00008 -0.00217 0.00050 -0.00102 2.10131 A18 2.13862 -0.00009 0.00138 -0.00110 0.00031 2.13893 A19 2.14860 0.00025 0.00080 0.00189 0.00019 2.14879 A20 2.15625 -0.00007 0.00268 0.00026 0.00094 2.15718 A21 1.90651 0.00024 0.01110 0.02003 0.02878 1.93528 A22 1.97822 -0.00017 -0.00353 -0.00206 -0.00119 1.97703 A23 0.86301 -0.00048 -0.05086 -0.05811 -0.10855 0.75447 A24 1.87253 -0.00012 0.03579 0.01898 0.05151 1.92404 A25 2.15007 0.00019 -0.00182 -0.00005 -0.00078 2.14929 A26 2.15895 -0.00010 -0.00025 0.00063 -0.00017 2.15878 A27 1.97416 -0.00009 0.00209 -0.00058 0.00095 1.97511 A28 2.61604 0.00004 0.01862 0.03221 0.04561 2.66165 A29 0.86945 -0.00016 -0.05924 -0.07050 -0.13364 0.73581 A30 2.26348 0.00015 0.03525 0.04501 0.07470 2.33819 A31 2.43257 -0.00015 -0.01343 -0.00047 -0.00419 2.42838 A32 2.31715 0.00022 0.00660 0.01481 0.01701 2.33415 D1 3.14094 -0.00004 0.00464 -0.00431 -0.00019 3.14075 D2 0.00833 0.00001 0.00022 -0.00185 -0.00177 0.00656 D3 0.00009 -0.00003 0.00328 -0.00311 -0.00007 0.00002 D4 -3.13252 0.00002 -0.00114 -0.00065 -0.00165 -3.13417 D5 0.04250 0.00000 -0.00525 -0.00458 -0.00954 0.03296 D6 -3.09960 0.00000 -0.00539 -0.00386 -0.00909 -3.10869 D7 -3.09980 -0.00002 -0.00395 -0.00573 -0.00966 -3.10945 D8 0.04128 -0.00002 -0.00408 -0.00501 -0.00921 0.03208 D9 -0.10236 0.00000 0.01135 0.01182 0.02275 -0.07961 D10 3.02577 0.00005 0.01515 0.01310 0.02715 3.05292 D11 3.04777 0.00004 0.00714 0.01416 0.02125 3.06902 D12 -0.10728 0.00010 0.01094 0.01544 0.02565 -0.08163 D13 3.14048 -0.00001 0.00017 0.00081 0.00066 3.14114 D14 -0.00057 -0.00001 0.00031 0.00006 0.00019 -0.00039 D15 0.00771 -0.00002 -0.00193 0.00011 -0.00175 0.00596 D16 -3.13335 -0.00002 -0.00179 -0.00064 -0.00222 -3.13556 D17 -0.10176 0.00001 0.01325 0.01003 0.02277 -0.07899 D18 3.02725 0.00005 0.01298 0.01397 0.02621 3.05346 D19 3.04822 0.00000 0.01126 0.00937 0.02049 3.06870 D20 -0.10596 0.00004 0.01099 0.01331 0.02393 -0.08203 D21 0.14382 0.00000 -0.01758 -0.01526 -0.03207 0.11176 D22 -2.98490 -0.00003 -0.01728 -0.01931 -0.03558 -3.02048 D23 -2.98398 -0.00005 -0.02130 -0.01666 -0.03659 -3.02058 D24 0.17048 -0.00009 -0.02100 -0.02070 -0.04010 0.13037 D25 -3.11996 -0.00031 0.00376 -0.00500 -0.00085 -3.12081 D26 0.00357 0.00014 -0.00760 0.00205 -0.00455 -0.00098 D27 2.22911 0.00015 0.05828 0.05344 0.11329 2.34240 D28 0.00740 -0.00025 0.00766 -0.00358 0.00383 0.01122 D29 3.13092 0.00019 -0.00370 0.00347 0.00013 3.13105 D30 -0.92672 0.00020 0.06218 0.05486 0.11797 -0.80875 D31 -3.12400 -0.00004 -0.00856 0.00379 -0.00185 -3.12586 D32 0.01325 0.00003 -0.00629 0.00399 -0.00124 0.01201 D33 0.00429 0.00000 -0.00885 0.00798 0.00179 0.00607 D34 3.14154 0.00007 -0.00658 0.00818 0.00240 -3.13924 D35 1.73053 -0.00010 0.00539 0.00648 0.00521 1.73574 D36 -0.47149 0.00024 0.05737 0.05586 0.11263 -0.35886 D37 -0.32140 -0.00028 0.01074 0.01658 0.02194 -0.29947 D38 -2.52342 0.00006 0.06272 0.06597 0.12936 -2.39407 D39 -2.17585 -0.00011 0.04253 0.03883 0.08104 -2.09481 D40 1.90531 0.00023 0.09451 0.08822 0.18846 2.09377 D41 1.46602 -0.00001 0.03286 0.00441 0.03765 1.50368 D42 -1.67164 -0.00007 0.03081 0.00423 0.03710 -1.63454 D43 -0.07901 0.00028 0.10594 0.13271 0.24071 0.16170 D44 -0.99924 -0.00003 -0.06582 -0.08008 -0.14296 -1.14220 D45 0.87550 0.00014 -0.06415 -0.07431 -0.13765 0.73785 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.750543 0.001800 NO RMS Displacement 0.121533 0.001200 NO Predicted change in Energy=-1.109016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991832 -1.470978 0.262955 2 6 0 -1.802668 -1.546499 0.890814 3 6 0 -2.518275 0.767820 -0.578237 4 6 0 -3.368298 -0.272118 -0.477007 5 1 0 -3.708337 -2.290120 0.283880 6 1 0 -1.507655 -2.435062 1.448171 7 1 0 -2.784388 1.670469 -1.127908 8 1 0 -4.354600 -0.258284 -0.936832 9 6 0 -0.835559 -0.435206 0.871166 10 6 0 -1.179773 0.748266 0.037144 11 6 0 0.295796 -0.505251 1.591323 12 6 0 -0.321346 1.761621 -0.169609 13 1 0 1.028507 0.294541 1.623622 14 1 0 0.558816 -1.349393 2.208923 15 1 0 0.681065 1.786489 0.250273 16 1 0 -0.552108 2.628351 -0.768427 17 16 0 3.701435 0.745216 -0.762487 18 8 0 2.847681 1.295659 0.209449 19 8 0 3.948352 0.849684 -2.140800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346856 0.000000 3 C 2.438048 2.833069 0.000000 4 C 1.458265 2.438479 1.346944 0.000000 5 H 1.088490 2.133756 3.392712 2.183325 0.000000 6 H 2.130018 1.089598 3.922517 3.441893 2.493909 7 H 3.441835 3.922741 1.089830 2.130321 4.305008 8 H 2.183404 3.392955 2.133909 1.088311 2.456859 9 C 2.468250 1.473316 2.525782 2.873837 3.469649 10 C 2.873951 2.526400 1.473317 2.468841 3.960594 11 C 3.675008 2.445089 3.774479 4.214015 4.574740 12 C 4.215247 3.776569 2.445631 3.676208 5.300374 13 H 4.596912 3.455719 4.201409 4.905675 5.559953 14 H 4.050762 2.711617 4.660401 4.878213 4.774866 15 H 4.909321 4.205715 3.458308 4.600451 5.990553 16 H 4.880625 4.663299 2.713588 4.053218 5.938054 17 S 7.124806 6.187124 6.222479 7.148258 8.075448 18 O 6.461970 5.492529 5.449087 6.447290 7.472933 19 O 7.702575 6.928680 6.653237 7.586831 8.623359 6 7 8 9 10 6 H 0.000000 7 H 5.012147 0.000000 8 H 4.304846 2.494427 0.000000 9 C 2.187253 3.496870 3.960279 0.000000 10 C 3.497439 2.186914 3.470057 1.488180 0.000000 11 C 2.645203 4.649248 5.298937 1.342943 2.482756 12 C 4.651526 2.644469 4.575563 2.484689 1.344073 13 H 3.730099 4.899210 5.986600 2.138566 2.756679 14 H 2.455142 5.606337 5.935314 2.137665 3.484176 15 H 4.903769 3.731248 5.563114 2.760722 2.141507 16 H 5.609325 2.455572 4.777024 3.486257 2.139539 17 S 6.491209 6.561670 8.120166 4.964527 4.946272 18 O 5.866998 5.800794 7.456645 4.123108 4.068134 19 O 7.310149 6.857800 8.462631 5.797299 5.572377 11 12 13 14 15 11 C 0.000000 12 C 2.936061 0.000000 13 H 1.085162 2.681437 0.000000 14 H 1.078511 4.013790 1.807127 0.000000 15 H 2.683080 1.087083 2.057356 3.699326 0.000000 16 H 4.013330 1.078450 3.696879 5.091288 1.807539 17 S 4.324635 4.191342 3.611255 4.805488 3.351502 18 O 3.415402 3.225452 2.512273 4.029032 2.221892 19 O 5.394975 4.790359 4.796306 5.936749 4.155718 16 17 18 19 16 H 0.000000 17 S 4.651759 0.000000 18 O 3.780328 1.405895 0.000000 19 O 5.030030 1.404147 2.633256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.620205 -0.519994 -0.797868 2 6 0 -2.605150 -1.325348 -0.430323 3 6 0 -2.508528 1.456390 0.097765 4 6 0 -3.579266 0.908736 -0.508744 5 1 0 -4.498575 -0.899158 -1.317013 6 1 0 -2.621696 -2.394720 -0.638632 7 1 0 -2.462364 2.522254 0.320327 8 1 0 -4.442762 1.502538 -0.802333 9 6 0 -1.419730 -0.815325 0.280532 10 6 0 -1.335389 0.655717 0.489343 11 6 0 -0.474543 -1.661449 0.721202 12 6 0 -0.244720 1.252264 1.000329 13 1 0 0.405835 -1.335508 1.265512 14 1 0 -0.521804 -2.730693 0.588275 15 1 0 0.649916 0.707164 1.290571 16 1 0 -0.164561 2.315616 1.161301 17 16 0 3.477331 -0.205023 -0.260621 18 8 0 2.620095 -0.222467 0.853552 19 8 0 3.972892 0.708333 -1.204989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0592547 0.3612444 0.3404184 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 311.6513666997 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997647 -0.068116 0.002487 0.007384 Ang= -7.86 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) = -0.151681232011E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9996 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 -0.000004074 -0.000073995 -0.000012128 2 6 0.000125545 0.000018259 -0.000085888 3 6 0.000104176 -0.000009389 0.000075878 4 6 0.000024253 0.000129669 0.000005603 5 1 -0.000008458 0.000011896 0.000002291 6 1 -0.000032541 0.000056229 0.000061250 7 1 -0.000005505 0.000000225 -0.000033045 8 1 -0.000001422 0.000004257 -0.000009235 9 6 -0.000235283 0.000439035 -0.000612563 10 6 0.000602277 0.000585473 -0.000170224 11 6 0.000084083 0.000676375 0.001064763 12 6 -0.000772082 -0.001474095 0.000395355 13 1 0.000389868 -0.000692497 -0.000453420 14 1 0.000180092 0.000082325 -0.000367646 15 1 -0.000340857 0.000530858 -0.000214462 16 1 -0.000026716 -0.000040562 0.000099743 17 16 0.000491235 -0.000569739 -0.000879179 18 8 -0.000471086 0.000138413 0.000422992 19 8 -0.000103504 0.000187262 0.000709915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474095 RMS 0.000413173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471865 RMS 0.000243471 Search for a local minimum. Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 DE= -1.25D-04 DEPred=-1.11D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 2.2336D+00 1.7599D+00 Trust test= 1.13D+00 RLast= 5.87D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00115 0.00256 0.00435 0.00728 Eigenvalues --- 0.00813 0.00856 0.01011 0.01470 0.01610 Eigenvalues --- 0.01878 0.01964 0.02085 0.02242 0.02296 Eigenvalues --- 0.02386 0.02680 0.02885 0.03052 0.03135 Eigenvalues --- 0.03843 0.04950 0.05104 0.08901 0.10370 Eigenvalues --- 0.10647 0.10891 0.11019 0.11102 0.13125 Eigenvalues --- 0.14513 0.14639 0.16166 0.24468 0.26009 Eigenvalues --- 0.26057 0.26129 0.27274 0.27572 0.27726 Eigenvalues --- 0.27972 0.31411 0.38344 0.38685 0.41351 Eigenvalues --- 0.42347 0.51603 0.65729 0.69481 0.72178 Eigenvalues --- 0.74919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.92519942D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91792 0.55086 -0.13268 -0.33610 Iteration 1 RMS(Cart)= 0.10163265 RMS(Int)= 0.00655505 Iteration 2 RMS(Cart)= 0.00643516 RMS(Int)= 0.00280842 Iteration 3 RMS(Cart)= 0.00007187 RMS(Int)= 0.00280808 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00280808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 0.00004 -0.00050 0.00102 0.00066 2.54585 R2 2.75572 0.00002 -0.00149 0.00131 0.00039 2.75611 R3 2.05695 0.00000 -0.00003 -0.00006 -0.00009 2.05685 R4 2.05904 -0.00002 0.00038 -0.00041 -0.00003 2.05902 R5 2.78416 -0.00006 0.00047 -0.00017 -0.00012 2.78404 R6 2.54536 -0.00012 -0.00079 0.00070 0.00034 2.54569 R7 2.05948 0.00002 -0.00015 0.00045 0.00030 2.05978 R8 2.78417 -0.00015 0.00038 -0.00128 -0.00102 2.78314 R9 2.05661 0.00001 0.00001 0.00003 0.00004 2.05665 R10 2.81225 -0.00048 0.00111 -0.00627 -0.00542 2.80683 R11 2.53779 0.00045 0.00129 0.00040 -0.00007 2.53773 R12 2.53993 -0.00147 -0.00231 -0.00294 -0.00308 2.53685 R13 2.05066 -0.00026 0.00191 -0.00227 -0.00037 2.05029 R14 2.03809 -0.00023 0.00051 -0.00092 -0.00041 2.03769 R15 8.17237 -0.00040 0.14899 0.08455 0.23080 8.40318 R16 2.05429 -0.00009 -0.00215 -0.00122 -0.00132 2.05297 R17 2.03798 -0.00008 -0.00048 0.00041 -0.00007 2.03791 R18 4.19877 0.00031 -0.00322 0.03780 0.03711 4.23588 R19 2.65676 0.00080 0.00133 0.00479 0.00847 2.66522 R20 2.65345 -0.00070 0.00156 -0.00247 -0.00091 2.65255 A1 2.10665 -0.00005 -0.00005 -0.00012 -0.00030 2.10635 A2 2.12943 0.00004 -0.00009 0.00007 0.00003 2.12946 A3 2.04710 0.00001 0.00015 0.00005 0.00027 2.04737 A4 2.12144 0.00000 -0.00057 -0.00130 -0.00132 2.12012 A5 2.13064 0.00003 0.00197 0.00008 0.00093 2.13157 A6 2.03109 -0.00002 -0.00136 0.00120 0.00040 2.03148 A7 2.12149 0.00000 -0.00046 -0.00014 -0.00035 2.12114 A8 2.13139 -0.00003 0.00118 -0.00107 -0.00041 2.13098 A9 2.03029 0.00003 -0.00071 0.00122 0.00077 2.03105 A10 2.10592 -0.00007 -0.00034 -0.00032 -0.00047 2.10545 A11 2.04745 0.00004 0.00017 0.00036 0.00043 2.04788 A12 2.12982 0.00003 0.00017 -0.00004 0.00004 2.12985 A13 2.04371 -0.00008 -0.00145 0.00107 0.00032 2.04403 A14 2.10192 -0.00010 -0.00560 -0.00044 -0.00263 2.09929 A15 2.13752 0.00018 0.00711 -0.00061 0.00234 2.13986 A16 2.04291 0.00020 0.00067 0.00427 0.00378 2.04669 A17 2.10131 -0.00003 -0.00201 0.00235 0.00139 2.10270 A18 2.13893 -0.00017 0.00134 -0.00657 -0.00513 2.13379 A19 2.14879 0.00012 0.00074 0.00698 0.00354 2.15233 A20 2.15718 0.00002 0.00253 -0.00669 -0.00699 2.15019 A21 1.93528 0.00007 0.00840 0.02247 0.02751 1.96279 A22 1.97703 -0.00013 -0.00331 0.00010 0.00361 1.98064 A23 0.75447 -0.00051 -0.04020 -0.06739 -0.10690 0.64756 A24 1.92404 -0.00014 0.03023 0.01436 0.03977 1.96381 A25 2.14929 0.00018 -0.00156 -0.00163 -0.00212 2.14716 A26 2.15878 -0.00011 -0.00030 0.00188 0.00104 2.15982 A27 1.97511 -0.00007 0.00188 -0.00025 0.00109 1.97620 A28 2.66165 0.00014 0.01418 -0.00974 -0.00235 2.65930 A29 0.73581 -0.00026 -0.04611 -0.05494 -0.10583 0.62998 A30 2.33819 0.00017 0.02769 0.03385 0.05321 2.39140 A31 2.42838 -0.00006 -0.01274 0.00391 0.00411 2.43249 A32 2.33415 -0.00006 0.00518 0.00018 0.00246 2.33661 D1 3.14075 -0.00002 0.00448 -0.00727 -0.00353 3.13722 D2 0.00656 0.00000 0.00036 -0.00379 -0.00358 0.00298 D3 0.00002 -0.00002 0.00316 -0.00549 -0.00267 -0.00265 D4 -3.13417 0.00000 -0.00097 -0.00201 -0.00272 -3.13689 D5 0.03296 -0.00001 -0.00429 -0.01240 -0.01623 0.01674 D6 -3.10869 -0.00001 -0.00445 -0.01210 -0.01633 -3.12502 D7 -3.10945 -0.00002 -0.00303 -0.01410 -0.01704 -3.12649 D8 0.03208 -0.00001 -0.00319 -0.01380 -0.01715 0.01493 D9 -0.07961 0.00003 0.00908 0.03143 0.03980 -0.03981 D10 3.05292 0.00005 0.01238 0.03404 0.04489 3.09781 D11 3.06902 0.00005 0.00516 0.03475 0.03976 3.10878 D12 -0.08163 0.00007 0.00846 0.03736 0.04485 -0.03679 D13 3.14114 0.00001 0.00012 0.00001 -0.00040 3.14074 D14 -0.00039 0.00000 0.00028 -0.00030 -0.00029 -0.00068 D15 0.00596 -0.00001 -0.00171 -0.00128 -0.00293 0.00304 D16 -3.13556 -0.00001 -0.00154 -0.00160 -0.00282 -3.13838 D17 -0.07899 0.00002 0.01091 0.02881 0.03905 -0.03994 D18 3.05346 0.00008 0.01037 0.03456 0.04363 3.09708 D19 3.06870 0.00000 0.00917 0.02759 0.03665 3.10536 D20 -0.08203 0.00006 0.00863 0.03333 0.04123 -0.04081 D21 0.11176 -0.00003 -0.01433 -0.04228 -0.05548 0.05628 D22 -3.02048 -0.00009 -0.01375 -0.04821 -0.06018 -3.08066 D23 -3.02058 -0.00006 -0.01753 -0.04495 -0.06067 -3.08125 D24 0.13037 -0.00012 -0.01696 -0.05088 -0.06537 0.06501 D25 -3.12081 -0.00049 0.00371 -0.01579 -0.01145 -3.13226 D26 -0.00098 0.00021 -0.00691 0.00795 0.00307 0.00209 D27 2.34240 0.00009 0.04697 0.05343 0.10263 2.44504 D28 0.01122 -0.00046 0.00708 -0.01303 -0.00609 0.00514 D29 3.13105 0.00024 -0.00353 0.01071 0.00844 3.13949 D30 -0.80875 0.00012 0.05034 0.05620 0.10800 -0.70075 D31 -3.12586 -0.00016 -0.00807 0.00006 -0.00396 -3.12982 D32 0.01201 0.00000 -0.00597 0.00099 -0.00369 0.00832 D33 0.00607 -0.00009 -0.00865 0.00619 0.00090 0.00697 D34 -3.13924 0.00006 -0.00655 0.00712 0.00117 -3.13807 D35 1.73574 -0.00015 0.00445 0.02148 0.01788 1.75362 D36 -0.35886 0.00018 0.04591 0.06583 0.11063 -0.24823 D37 -0.29947 -0.00032 0.00830 0.02655 0.02805 -0.27141 D38 -2.39407 0.00002 0.04976 0.07089 0.12081 -2.27326 D39 -2.09481 -0.00020 0.03411 0.04997 0.08487 -2.00994 D40 2.09377 0.00013 0.07557 0.09431 0.17763 2.27140 D41 1.50368 0.00007 0.02855 0.00899 0.03714 1.54082 D42 -1.63454 -0.00007 0.02666 0.00814 0.03689 -1.59765 D43 0.16170 0.00024 0.08218 0.10454 0.18857 0.35026 D44 -1.14220 -0.00002 -0.05159 -0.04907 -0.09524 -1.23744 D45 0.73785 0.00009 -0.05056 -0.04120 -0.09100 0.64684 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.633711 0.001800 NO RMS Displacement 0.104341 0.001200 NO Predicted change in Energy=-1.025464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058635 -1.439192 0.330462 2 6 0 -1.870057 -1.527912 0.958457 3 6 0 -2.506283 0.738127 -0.617330 4 6 0 -3.390348 -0.268015 -0.472937 5 1 0 -3.807365 -2.226243 0.398690 6 1 0 -1.610498 -2.394983 1.565096 7 1 0 -2.738510 1.619656 -1.214871 8 1 0 -4.371549 -0.246232 -0.943302 9 6 0 -0.857035 -0.461658 0.872661 10 6 0 -1.176624 0.708343 0.015275 11 6 0 0.295286 -0.565995 1.554327 12 6 0 -0.301695 1.705249 -0.191689 13 1 0 1.070764 0.192531 1.533619 14 1 0 0.536304 -1.409879 2.180819 15 1 0 0.692900 1.720301 0.245095 16 1 0 -0.509359 2.566659 -0.806362 17 16 0 3.791396 0.868629 -0.789352 18 8 0 2.877981 1.220789 0.225938 19 8 0 4.070139 1.185030 -2.128186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347207 0.000000 3 C 2.438057 2.832458 0.000000 4 C 1.458472 2.438753 1.347123 0.000000 5 H 1.088440 2.134050 3.393022 2.183643 0.000000 6 H 2.129544 1.089584 3.921963 3.441720 2.493031 7 H 3.441959 3.922339 1.089990 2.130413 4.305458 8 H 2.183889 3.393649 2.134113 1.088335 2.457578 9 C 2.469128 1.473251 2.525782 2.875032 3.470282 10 C 2.872841 2.524139 1.472776 2.468239 3.959748 11 C 3.675473 2.443164 3.776985 4.216929 4.574239 12 C 4.214364 3.773052 2.444729 3.675955 5.300462 13 H 4.600222 3.455309 4.209456 4.913237 5.561895 14 H 4.043299 2.701605 4.658423 4.874923 4.765490 15 H 4.905476 4.198632 3.455896 4.598030 5.987586 16 H 4.882419 4.661716 2.714216 4.055446 5.941456 17 S 7.314571 6.391423 6.301380 7.278017 8.290407 18 O 6.506138 5.534961 5.471230 6.480502 7.523677 19 O 7.984417 7.223111 6.762524 7.778821 8.948573 6 7 8 9 10 6 H 0.000000 7 H 5.011781 0.000000 8 H 4.304950 2.494415 0.000000 9 C 2.187445 3.497085 3.961810 0.000000 10 C 3.495829 2.187062 3.469529 1.485312 0.000000 11 C 2.641462 4.652896 5.302805 1.342906 2.481760 12 C 4.648780 2.644294 4.575687 2.477242 1.342444 13 H 3.726310 4.909323 5.995534 2.140383 2.760830 14 H 2.440963 5.606532 5.933062 2.133493 3.480024 15 H 4.897306 3.730443 5.561311 2.749015 2.138222 16 H 5.608405 2.456177 4.779918 3.480044 2.138613 17 S 6.736100 6.586712 8.240164 5.112716 5.035309 18 O 5.917228 5.812056 7.488321 4.147195 4.092285 19 O 7.663319 6.883367 8.643758 5.999476 5.687721 11 12 13 14 15 11 C 0.000000 12 C 2.926347 0.000000 13 H 1.084969 2.673696 0.000000 14 H 1.078296 4.004380 1.808932 0.000000 15 H 2.664457 1.086382 2.034000 3.683691 0.000000 16 H 4.004226 1.078413 3.689009 5.082275 1.807571 17 S 4.446771 4.220252 3.640761 4.960761 3.375812 18 O 3.409916 3.243371 2.456293 4.028080 2.241530 19 O 5.556663 4.809738 4.836333 6.147281 4.162297 16 17 18 19 16 H 0.000000 17 S 4.623861 0.000000 18 O 3.788282 1.410375 0.000000 19 O 4.962653 1.403667 2.639018 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731611 -0.437096 -0.728923 2 6 0 -2.732428 -1.285953 -0.419015 3 6 0 -2.494889 1.484351 0.121182 4 6 0 -3.613528 0.987955 -0.441827 5 1 0 -4.653242 -0.777353 -1.197457 6 1 0 -2.808623 -2.353356 -0.624047 7 1 0 -2.390655 2.546780 0.341310 8 1 0 -4.459687 1.621658 -0.700495 9 6 0 -1.486275 -0.829178 0.220460 10 6 0 -1.347452 0.628740 0.468154 11 6 0 -0.534952 -1.714490 0.558997 12 6 0 -0.228823 1.165010 0.981222 13 1 0 0.396666 -1.433848 1.039086 14 1 0 -0.626495 -2.774779 0.385419 15 1 0 0.645198 0.574714 1.241731 16 1 0 -0.103218 2.218657 1.173642 17 16 0 3.564457 -0.201552 -0.265399 18 8 0 2.604296 -0.396719 0.749075 19 8 0 4.144266 0.847508 -0.995863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616701 0.3489148 0.3247754 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 310.7282333668 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 -0.032918 0.001284 0.005284 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152370686702E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9995 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 0.000214707 0.000155810 0.000068731 2 6 -0.000627701 -0.000089177 -0.000056393 3 6 -0.000432023 -0.000181790 -0.000100144 4 6 0.000224472 0.000011249 0.000015803 5 1 0.000027989 0.000040011 -0.000021780 6 1 0.000069574 -0.000038071 -0.000038370 7 1 0.000032654 -0.000048145 0.000087043 8 1 0.000035355 -0.000016563 0.000036165 9 6 -0.000585656 -0.001089302 0.000119605 10 6 -0.000526763 0.000475019 -0.000426563 11 6 0.000257398 -0.000242729 0.000623877 12 6 0.000404650 0.000757529 -0.000527291 13 1 0.000386268 -0.000394672 -0.000240091 14 1 0.000604483 0.000189105 0.000209950 15 1 0.000134533 0.000681413 -0.000105809 16 1 0.000003121 -0.000003539 0.000071705 17 16 -0.002252286 0.000369312 0.002887149 18 8 0.002376796 -0.000852718 -0.003185244 19 8 -0.000347570 0.000277257 0.000581654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185244 RMS 0.000799711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003859448 RMS 0.000509178 Search for a local minimum. Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -6.89D-05 DEPred=-1.03D-04 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 2.9598D+00 1.5210D+00 Trust test= 6.72D-01 RLast= 5.07D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00130 0.00219 0.00440 0.00692 Eigenvalues --- 0.00784 0.00797 0.01002 0.01396 0.01545 Eigenvalues --- 0.01846 0.01944 0.01981 0.02231 0.02292 Eigenvalues --- 0.02308 0.02534 0.02859 0.03048 0.03110 Eigenvalues --- 0.03445 0.04873 0.05207 0.08921 0.10370 Eigenvalues --- 0.10590 0.10892 0.11023 0.11087 0.13479 Eigenvalues --- 0.14480 0.14635 0.16114 0.24542 0.26016 Eigenvalues --- 0.26095 0.26124 0.27301 0.27636 0.27684 Eigenvalues --- 0.27973 0.32668 0.38288 0.38659 0.41399 Eigenvalues --- 0.50860 0.52017 0.65749 0.71446 0.74833 Eigenvalues --- 0.80734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.99047812D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66993 0.47414 0.09745 -0.07067 -0.17085 Iteration 1 RMS(Cart)= 0.02574833 RMS(Int)= 0.00193187 Iteration 2 RMS(Cart)= 0.00043845 RMS(Int)= 0.00188109 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00188109 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54585 -0.00030 -0.00047 0.00012 -0.00030 2.54555 R2 2.75611 -0.00010 -0.00087 0.00068 0.00012 2.75623 R3 2.05685 -0.00005 -0.00002 -0.00008 -0.00010 2.05675 R4 2.05902 0.00003 0.00021 -0.00024 -0.00003 2.05899 R5 2.78404 0.00018 0.00029 0.00026 0.00029 2.78433 R6 2.54569 -0.00019 -0.00045 0.00011 -0.00008 2.54561 R7 2.05978 -0.00009 -0.00018 0.00012 -0.00006 2.05972 R8 2.78314 0.00018 0.00049 0.00028 0.00074 2.78388 R9 2.05665 -0.00005 -0.00002 -0.00002 -0.00004 2.05662 R10 2.80683 0.00163 0.00228 0.00004 0.00210 2.80893 R11 2.53773 0.00110 0.00050 0.00014 -0.00073 2.53699 R12 2.53685 0.00140 0.00017 -0.00091 0.00073 2.53758 R13 2.05029 0.00000 0.00125 -0.00130 -0.00005 2.05024 R14 2.03769 0.00011 0.00044 -0.00088 -0.00045 2.03724 R15 8.40318 -0.00043 0.05533 -0.06884 -0.01529 8.38789 R16 2.05297 0.00034 -0.00036 -0.00165 -0.00048 2.05249 R17 2.03791 -0.00004 -0.00032 0.00036 0.00003 2.03794 R18 4.23588 0.00031 -0.02916 0.01023 -0.01717 4.21870 R19 2.66522 -0.00386 -0.00261 -0.00141 -0.00250 2.66272 R20 2.65255 -0.00056 0.00113 -0.00159 -0.00046 2.65209 A1 2.10635 0.00019 0.00006 -0.00013 -0.00014 2.10621 A2 2.12946 -0.00008 -0.00006 0.00025 0.00022 2.12968 A3 2.04737 -0.00011 0.00000 -0.00012 -0.00008 2.04729 A4 2.12012 0.00006 0.00009 -0.00017 0.00022 2.12034 A5 2.13157 -0.00005 0.00072 -0.00003 0.00006 2.13163 A6 2.03148 -0.00002 -0.00079 0.00020 -0.00028 2.03120 A7 2.12114 -0.00001 -0.00018 -0.00020 -0.00029 2.12085 A8 2.13098 0.00008 0.00081 0.00015 0.00077 2.13175 A9 2.03105 -0.00007 -0.00062 0.00005 -0.00047 2.03058 A10 2.10545 0.00025 0.00007 0.00012 0.00036 2.10581 A11 2.04788 -0.00015 -0.00009 -0.00010 -0.00028 2.04761 A12 2.12985 -0.00010 0.00002 -0.00002 -0.00008 2.12977 A13 2.04403 -0.00006 -0.00052 0.00059 0.00079 2.04482 A14 2.09929 0.00038 -0.00189 0.00110 0.00137 2.10066 A15 2.13986 -0.00032 0.00244 -0.00170 -0.00217 2.13769 A16 2.04669 -0.00042 -0.00077 -0.00005 -0.00148 2.04521 A17 2.10270 -0.00008 -0.00168 0.00014 -0.00109 2.10161 A18 2.13379 0.00050 0.00245 -0.00007 0.00257 2.13637 A19 2.15233 -0.00026 -0.00076 0.00449 0.00116 2.15349 A20 2.15019 0.00057 0.00378 0.00627 0.00836 2.15855 A21 1.96279 -0.00025 0.00060 0.01597 0.01434 1.97714 A22 1.98064 -0.00030 -0.00311 -0.01064 -0.00950 1.97114 A23 0.64756 -0.00046 -0.00558 -0.02968 -0.03480 0.61277 A24 1.96381 -0.00010 0.01197 -0.01421 -0.00579 1.95801 A25 2.14716 -0.00005 -0.00022 -0.00083 0.00023 2.14739 A26 2.15982 0.00004 -0.00055 0.00119 0.00001 2.15982 A27 1.97620 0.00001 0.00077 -0.00036 -0.00023 1.97597 A28 2.65930 -0.00010 0.01654 0.00102 0.01273 2.67203 A29 0.62998 0.00051 -0.01361 -0.01199 -0.02864 0.60134 A30 2.39140 -0.00023 0.01052 0.00460 0.00930 2.40070 A31 2.43249 -0.00050 -0.00870 -0.01069 -0.01072 2.42177 A32 2.33661 0.00002 0.00506 -0.00522 -0.00334 2.33327 D1 3.13722 0.00002 0.00343 -0.00325 -0.00030 3.13692 D2 0.00298 0.00001 0.00103 -0.00194 -0.00102 0.00196 D3 -0.00265 0.00002 0.00249 -0.00274 -0.00047 -0.00312 D4 -3.13689 0.00000 0.00010 -0.00143 -0.00120 -3.13809 D5 0.01674 0.00001 0.00138 -0.00409 -0.00244 0.01429 D6 -3.12502 0.00001 0.00141 -0.00337 -0.00183 -3.12685 D7 -3.12649 0.00002 0.00227 -0.00458 -0.00228 -3.12877 D8 0.01493 0.00002 0.00231 -0.00386 -0.00166 0.01327 D9 -0.03981 -0.00003 -0.00424 0.01102 0.00639 -0.03342 D10 3.09781 -0.00004 -0.00340 0.00803 0.00361 3.10142 D11 3.10878 -0.00004 -0.00652 0.01227 0.00570 3.11448 D12 -0.03679 -0.00006 -0.00568 0.00928 0.00292 -0.03387 D13 3.14074 -0.00001 0.00032 0.00098 0.00097 -3.14148 D14 -0.00068 0.00000 0.00028 0.00022 0.00032 -0.00036 D15 0.00304 0.00001 -0.00024 0.00033 0.00013 0.00317 D16 -3.13838 0.00001 -0.00027 -0.00042 -0.00051 -3.13889 D17 -0.03994 -0.00002 -0.00305 0.00885 0.00534 -0.03460 D18 3.09708 -0.00010 -0.00420 0.01310 0.00815 3.10523 D19 3.10536 0.00000 -0.00358 0.00824 0.00454 3.10990 D20 -0.04081 -0.00008 -0.00472 0.01249 0.00736 -0.03345 D21 0.05628 0.00003 0.00499 -0.01399 -0.00829 0.04799 D22 -3.08066 0.00011 0.00618 -0.01833 -0.01115 -3.09181 D23 -3.08125 0.00004 0.00421 -0.01093 -0.00545 -3.08669 D24 0.06501 0.00012 0.00541 -0.01527 -0.00831 0.05669 D25 -3.13226 -0.00023 0.00553 -0.01670 -0.01074 3.14019 D26 0.00209 0.00018 -0.00540 0.00457 0.00023 0.00232 D27 2.44504 0.00042 0.01134 0.01120 0.02384 2.46888 D28 0.00514 -0.00024 0.00636 -0.01985 -0.01367 -0.00853 D29 3.13949 0.00016 -0.00457 0.00142 -0.00270 3.13679 D30 -0.70075 0.00041 0.01217 0.00805 0.02091 -0.67984 D31 -3.12982 0.00005 -0.00317 -0.00168 -0.00218 -3.13200 D32 0.00832 0.00002 -0.00208 0.00032 -0.00087 0.00745 D33 0.00697 -0.00004 -0.00440 0.00279 0.00077 0.00774 D34 -3.13807 -0.00006 -0.00330 0.00479 0.00208 -3.13599 D35 1.75362 -0.00041 -0.00271 0.00406 -0.00419 1.74942 D36 -0.24823 -0.00003 0.00799 0.03441 0.04161 -0.20662 D37 -0.27141 -0.00037 -0.00097 0.01134 0.00604 -0.26538 D38 -2.27326 0.00001 0.00973 0.04169 0.05184 -2.22142 D39 -2.00994 0.00009 0.00453 0.01689 0.02140 -1.98853 D40 2.27140 0.00047 0.01523 0.04724 0.06720 2.33861 D41 1.54082 -0.00017 0.00940 -0.05159 -0.04217 1.49865 D42 -1.59765 -0.00014 0.00842 -0.05340 -0.04336 -1.64101 D43 0.35026 0.00011 0.02471 0.07947 0.10534 0.45560 D44 -1.23744 -0.00034 -0.02163 -0.02735 -0.04581 -1.28326 D45 0.64684 0.00016 -0.02154 -0.01674 -0.03782 0.60902 Item Value Threshold Converged? Maximum Force 0.003859 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.136023 0.001800 NO RMS Displacement 0.025869 0.001200 NO Predicted change in Energy=-6.792394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071129 -1.431485 0.348076 2 6 0 -1.879065 -1.524563 0.968446 3 6 0 -2.507967 0.733520 -0.621986 4 6 0 -3.398315 -0.264953 -0.464008 5 1 0 -3.826129 -2.211266 0.428724 6 1 0 -1.622544 -2.387872 1.581682 7 1 0 -2.737701 1.611569 -1.225524 8 1 0 -4.381971 -0.240054 -0.929014 9 6 0 -0.856916 -0.468472 0.864474 10 6 0 -1.174602 0.700860 0.003550 11 6 0 0.301182 -0.576701 1.534887 12 6 0 -0.298565 1.695728 -0.210905 13 1 0 1.087304 0.169859 1.492964 14 1 0 0.549711 -1.413471 2.167549 15 1 0 0.697779 1.710778 0.221244 16 1 0 -0.507809 2.555879 -0.826836 17 16 0 3.804241 0.882216 -0.767720 18 8 0 2.867734 1.186623 0.240106 19 8 0 4.091576 1.257010 -2.089299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.438322 2.832654 0.000000 4 C 1.458536 2.438578 1.347080 0.000000 5 H 1.088387 2.133991 3.393126 2.183604 0.000000 6 H 2.129521 1.089570 3.922143 3.441655 2.493249 7 H 3.442029 3.922510 1.089957 2.130176 4.305261 8 H 2.183752 3.393355 2.134011 1.088315 2.457252 9 C 2.469170 1.473406 2.525928 2.874889 3.470365 10 C 2.874440 2.525826 1.473168 2.469069 3.961293 11 C 3.675821 2.443926 3.776254 4.216520 4.574942 12 C 4.216520 3.776126 2.444646 3.676518 5.302588 13 H 4.600830 3.456230 4.209121 4.913204 5.562750 14 H 4.052319 2.710931 4.662668 4.881710 4.775769 15 H 4.908622 4.203078 3.455847 4.599029 5.990928 16 H 4.883657 4.664053 2.713594 4.055091 5.942504 17 S 7.339545 6.411460 6.315641 7.299660 8.320075 18 O 6.491243 5.514808 5.463210 6.470410 7.509262 19 O 8.029517 7.261922 6.780931 7.813860 9.003301 6 7 8 9 10 6 H 0.000000 7 H 5.011936 0.000000 8 H 4.304782 2.494003 0.000000 9 C 2.187389 3.497429 3.961664 0.000000 10 C 3.497344 2.187075 3.470189 1.486422 0.000000 11 C 2.642584 4.652226 5.302458 1.342520 2.480945 12 C 4.652105 2.643090 4.575713 2.480314 1.342832 13 H 3.727349 4.909111 5.995579 2.140667 2.759806 14 H 2.451814 5.609893 5.940295 2.137669 3.482318 15 H 4.902409 3.729009 5.561717 2.753171 2.138489 16 H 5.611084 2.454200 4.778789 3.482686 2.138984 17 S 6.757452 6.598375 8.264356 5.120039 5.041490 18 O 5.894016 5.809437 7.480673 4.123371 4.078284 19 O 7.707946 6.892812 8.682653 6.015783 5.694028 11 12 13 14 15 11 C 0.000000 12 C 2.927699 0.000000 13 H 1.084941 2.674337 0.000000 14 H 1.078060 4.005464 1.803054 0.000000 15 H 2.667490 1.086131 2.035542 3.683878 0.000000 16 H 4.005653 1.078431 3.690386 5.083348 1.807238 17 S 4.438678 4.219580 3.605537 4.947519 3.363729 18 O 3.372381 3.238525 2.402789 3.981049 2.232442 19 O 5.555565 4.795224 4.800017 6.147929 4.130663 16 17 18 19 16 H 0.000000 17 S 4.625842 0.000000 18 O 3.795723 1.409051 0.000000 19 O 4.943199 1.403425 2.632276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749044 -0.442980 -0.700353 2 6 0 -2.744610 -1.288688 -0.399638 3 6 0 -2.498873 1.486597 0.111570 4 6 0 -3.625925 0.984868 -0.429398 5 1 0 -4.678675 -0.787538 -1.149413 6 1 0 -2.824145 -2.358121 -0.592386 7 1 0 -2.391786 2.551072 0.319975 8 1 0 -4.475952 1.616147 -0.681133 9 6 0 -1.486840 -0.825537 0.212271 10 6 0 -1.345543 0.634900 0.450195 11 6 0 -0.527203 -1.705488 0.539596 12 6 0 -0.223283 1.177377 0.949642 13 1 0 0.416989 -1.418860 0.990640 14 1 0 -0.610998 -2.768338 0.379773 15 1 0 0.654579 0.591300 1.205673 16 1 0 -0.099068 2.232395 1.135442 17 16 0 3.573645 -0.208143 -0.262188 18 8 0 2.584990 -0.419067 0.719391 19 8 0 4.169843 0.862309 -0.946500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1977510 0.3481752 0.3229365 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 310.8034381532 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000081 0.000217 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) = -0.153191695865E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9995 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 0.000127509 0.000222761 -0.000060627 2 6 -0.000315802 0.000113702 0.000055400 3 6 -0.000205617 -0.000160433 -0.000055119 4 6 0.000234018 -0.000018578 0.000078026 5 1 0.000017564 0.000026528 -0.000012167 6 1 0.000093855 -0.000034031 -0.000039811 7 1 0.000027515 -0.000040830 0.000053175 8 1 0.000027355 -0.000010496 0.000020460 9 6 -0.000770741 -0.000421255 0.000084774 10 6 -0.000602827 0.000266384 -0.000350049 11 6 0.001225068 -0.000620804 0.000314395 12 6 0.000000994 0.000203078 -0.000332262 13 1 0.000241074 0.000256100 -0.000157787 14 1 -0.000153632 -0.000106667 0.000138297 15 1 0.000150123 0.000584572 -0.000025998 16 1 -0.000023328 -0.000075160 0.000056605 17 16 -0.001551118 0.000002982 0.002026173 18 8 0.001392571 -0.000451932 -0.001553786 19 8 0.000085418 0.000264078 -0.000239700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026173 RMS 0.000522975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001932082 RMS 0.000281207 Search for a local minimum. Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -8.21D-05 DEPred=-6.79D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.9598D+00 5.4499D-01 Trust test= 1.21D+00 RLast= 1.82D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00103 0.00177 0.00440 0.00635 Eigenvalues --- 0.00783 0.00834 0.01000 0.01347 0.01454 Eigenvalues --- 0.01844 0.01936 0.01982 0.02225 0.02277 Eigenvalues --- 0.02297 0.02615 0.02875 0.03044 0.03129 Eigenvalues --- 0.03576 0.04990 0.05776 0.08904 0.10369 Eigenvalues --- 0.10573 0.10891 0.11019 0.11087 0.13506 Eigenvalues --- 0.14478 0.14634 0.16106 0.24736 0.26026 Eigenvalues --- 0.26110 0.26170 0.27292 0.27634 0.27852 Eigenvalues --- 0.27972 0.32189 0.38263 0.38724 0.41404 Eigenvalues --- 0.47550 0.53449 0.65763 0.70804 0.74516 Eigenvalues --- 0.76012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.77135748D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82062 -0.76838 0.03276 0.02701 -0.11201 Iteration 1 RMS(Cart)= 0.06897837 RMS(Int)= 0.00388086 Iteration 2 RMS(Cart)= 0.00374240 RMS(Int)= 0.00174117 Iteration 3 RMS(Cart)= 0.00002865 RMS(Int)= 0.00174107 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00174107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54555 -0.00017 -0.00033 0.00017 -0.00007 2.54549 R2 2.75623 -0.00019 -0.00015 -0.00061 -0.00042 2.75582 R3 2.05675 -0.00003 -0.00011 0.00003 -0.00008 2.05667 R4 2.05899 0.00003 0.00004 0.00011 0.00015 2.05914 R5 2.78433 -0.00009 0.00032 -0.00034 -0.00027 2.78406 R6 2.54561 -0.00024 -0.00011 -0.00042 -0.00028 2.54534 R7 2.05972 -0.00007 -0.00007 -0.00002 -0.00008 2.05964 R8 2.78388 -0.00004 0.00063 -0.00036 0.00020 2.78409 R9 2.05662 -0.00003 -0.00004 0.00005 0.00002 2.05663 R10 2.80893 0.00084 0.00121 0.00147 0.00223 2.81116 R11 2.53699 0.00102 -0.00118 0.00437 0.00204 2.53903 R12 2.53758 0.00066 0.00036 -0.00066 0.00073 2.53831 R13 2.05024 0.00036 0.00032 0.00208 0.00240 2.05264 R14 2.03724 0.00013 -0.00028 0.00031 0.00003 2.03727 R15 8.38789 -0.00036 0.05524 -0.07372 -0.01975 8.36813 R16 2.05249 0.00048 -0.00018 -0.00143 -0.00038 2.05211 R17 2.03794 -0.00009 -0.00013 -0.00025 -0.00038 2.03756 R18 4.21870 0.00039 -0.02517 0.02368 -0.00013 4.21857 R19 2.66272 -0.00193 -0.00102 -0.00489 -0.00476 2.65796 R20 2.65209 0.00031 -0.00019 0.00092 0.00073 2.65282 A1 2.10621 0.00014 -0.00021 0.00037 0.00006 2.10628 A2 2.12968 -0.00006 0.00020 -0.00026 -0.00001 2.12968 A3 2.04729 -0.00008 0.00001 -0.00011 -0.00006 2.04723 A4 2.12034 0.00008 0.00002 -0.00026 0.00010 2.12044 A5 2.13163 -0.00003 0.00038 0.00097 0.00067 2.13229 A6 2.03120 -0.00005 -0.00039 -0.00070 -0.00075 2.03045 A7 2.12085 0.00003 -0.00039 0.00006 -0.00017 2.12068 A8 2.13175 -0.00001 0.00090 -0.00005 0.00051 2.13226 A9 2.03058 -0.00002 -0.00050 0.00000 -0.00034 2.03024 A10 2.10581 0.00013 0.00026 -0.00020 0.00014 2.10595 A11 2.04761 -0.00008 -0.00019 0.00016 -0.00008 2.04753 A12 2.12977 -0.00005 -0.00006 0.00004 -0.00006 2.12971 A13 2.04482 -0.00011 0.00081 -0.00149 -0.00026 2.04456 A14 2.10066 0.00012 0.00042 -0.00371 -0.00117 2.09948 A15 2.13769 -0.00001 -0.00122 0.00521 0.00144 2.13913 A16 2.04521 -0.00012 -0.00097 0.00140 -0.00020 2.04501 A17 2.10161 0.00002 -0.00134 -0.00006 -0.00057 2.10104 A18 2.13637 0.00010 0.00232 -0.00133 0.00077 2.13714 A19 2.15349 -0.00019 0.00114 0.00459 0.00445 2.15794 A20 2.15855 0.00001 0.00719 -0.00910 -0.00358 2.15497 A21 1.97714 -0.00011 0.01790 0.01898 0.03457 2.01171 A22 1.97114 0.00017 -0.00833 0.00452 -0.00088 1.97026 A23 0.61277 -0.00022 -0.05227 -0.03270 -0.08440 0.52836 A24 1.95801 0.00025 0.00722 0.00977 0.01371 1.97173 A25 2.14739 0.00001 0.00068 -0.00495 -0.00364 2.14375 A26 2.15982 -0.00004 -0.00053 0.00216 0.00131 2.16113 A27 1.97597 0.00003 -0.00015 0.00279 0.00233 1.97830 A28 2.67203 0.00001 0.01704 0.00035 0.01185 2.68388 A29 0.60134 0.00020 -0.04990 -0.01458 -0.06709 0.53425 A30 2.40070 0.00004 0.02137 0.02472 0.04049 2.44119 A31 2.42177 -0.00015 -0.01214 0.00629 0.00229 2.42406 A32 2.33327 -0.00007 0.00147 -0.01951 -0.02159 2.31168 D1 3.13692 0.00005 0.00022 0.00142 0.00118 3.13811 D2 0.00196 0.00001 -0.00117 -0.00114 -0.00239 -0.00043 D3 -0.00312 0.00004 -0.00006 0.00104 0.00076 -0.00236 D4 -3.13809 -0.00001 -0.00144 -0.00152 -0.00281 -3.14090 D5 0.01429 0.00000 -0.00458 -0.00778 -0.01209 0.00221 D6 -3.12685 -0.00001 -0.00402 -0.00762 -0.01154 -3.13839 D7 -3.12877 0.00002 -0.00432 -0.00742 -0.01169 -3.14046 D8 0.01327 0.00001 -0.00375 -0.00726 -0.01113 0.00213 D9 -0.03342 0.00000 0.01119 0.01781 0.02862 -0.00480 D10 3.10142 0.00003 0.01013 0.01994 0.02904 3.13046 D11 3.11448 -0.00004 0.00987 0.01538 0.02522 3.13970 D12 -0.03387 -0.00002 0.00881 0.01750 0.02564 -0.00823 D13 -3.14148 -0.00001 0.00093 0.00058 0.00114 -3.14034 D14 -0.00036 0.00000 0.00033 0.00042 0.00056 0.00021 D15 0.00317 0.00000 -0.00045 -0.00113 -0.00158 0.00159 D16 -3.13889 0.00000 -0.00104 -0.00129 -0.00215 -3.14105 D17 -0.03460 0.00001 0.01054 0.01775 0.02785 -0.00675 D18 3.10523 -0.00005 0.01334 0.01916 0.03166 3.13689 D19 3.10990 0.00002 0.00924 0.01612 0.02526 3.13516 D20 -0.03345 -0.00005 0.01203 0.01753 0.02907 -0.00438 D21 0.04799 -0.00001 -0.01538 -0.02520 -0.03992 0.00807 D22 -3.09181 0.00005 -0.01822 -0.02664 -0.04381 -3.13562 D23 -3.08669 -0.00004 -0.01429 -0.02733 -0.04033 -3.12703 D24 0.05669 0.00003 -0.01713 -0.02878 -0.04422 0.01247 D25 3.14019 0.00000 -0.00875 -0.00087 -0.00932 3.13087 D26 0.00232 -0.00003 -0.00095 -0.00617 -0.00635 -0.00403 D27 2.46888 0.00030 0.04466 0.02936 0.07580 2.54468 D28 -0.00853 0.00003 -0.00987 0.00134 -0.00889 -0.01742 D29 3.13679 0.00000 -0.00207 -0.00396 -0.00592 3.13087 D30 -0.67984 0.00032 0.04354 0.03157 0.07623 -0.60361 D31 -3.13200 -0.00003 -0.00335 -0.00521 -0.00585 -3.13785 D32 0.00745 0.00001 -0.00212 -0.00303 -0.00447 0.00298 D33 0.00774 -0.00009 -0.00042 -0.00372 -0.00184 0.00590 D34 -3.13599 -0.00006 0.00081 -0.00154 -0.00045 -3.13645 D35 1.74942 -0.00028 -0.00346 0.00441 -0.00433 1.74509 D36 -0.20662 -0.00008 0.05779 0.02920 0.08600 -0.12062 D37 -0.26538 -0.00015 0.00819 0.01585 0.02084 -0.24453 D38 -2.22142 0.00005 0.06944 0.04063 0.11117 -2.11025 D39 -1.98853 -0.00007 0.03408 0.02772 0.06121 -1.92732 D40 2.33861 0.00014 0.09533 0.05251 0.15155 2.49015 D41 1.49865 -0.00005 -0.02431 -0.04209 -0.06715 1.43149 D42 -1.64101 -0.00009 -0.02542 -0.04406 -0.06841 -1.70941 D43 0.45560 0.00019 0.13267 0.09105 0.22363 0.67924 D44 -1.28326 -0.00021 -0.06453 -0.02412 -0.08545 -1.36870 D45 0.60902 0.00019 -0.05808 0.00530 -0.05267 0.55635 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.379585 0.001800 NO RMS Displacement 0.070745 0.001200 NO Predicted change in Energy=-7.859500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105407 -1.404799 0.401241 2 6 0 -1.905896 -1.506532 1.005618 3 6 0 -2.509479 0.716097 -0.643269 4 6 0 -3.416703 -0.259873 -0.446651 5 1 0 -3.878154 -2.161724 0.521327 6 1 0 -1.660458 -2.354508 1.644392 7 1 0 -2.727917 1.578322 -1.273158 8 1 0 -4.403186 -0.231767 -0.905465 9 6 0 -0.857826 -0.483503 0.846053 10 6 0 -1.172973 0.680988 -0.024350 11 6 0 0.320971 -0.616795 1.476869 12 6 0 -0.293938 1.671402 -0.249323 13 1 0 1.134007 0.098285 1.390331 14 1 0 0.561272 -1.449296 2.118309 15 1 0 0.702006 1.684146 0.183322 16 1 0 -0.500381 2.527202 -0.871870 17 16 0 3.832221 0.932891 -0.731924 18 8 0 2.856824 1.106793 0.266420 19 8 0 4.161828 1.457877 -1.991462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347014 0.000000 3 C 2.438100 2.832529 0.000000 4 C 1.458315 2.438397 1.346934 0.000000 5 H 1.088345 2.133920 3.392847 2.183337 0.000000 6 H 2.129612 1.089649 3.922097 3.441563 2.493315 7 H 3.441675 3.922355 1.089912 2.129906 4.304785 8 H 2.183510 3.393188 2.133850 1.088324 2.456854 9 C 2.469466 1.473262 2.526871 2.875578 3.470484 10 C 2.875054 2.526511 1.473276 2.469389 3.961917 11 C 3.676681 2.443900 3.779289 4.218711 4.575207 12 C 4.217891 3.777903 2.444672 3.677013 5.304089 13 H 4.605452 3.458967 4.218081 4.920542 5.566378 14 H 4.049054 2.707079 4.663126 4.880372 4.771416 15 H 4.907694 4.202113 3.454563 4.597808 5.990228 16 H 4.885449 4.665989 2.714560 4.056296 5.944442 17 S 7.408073 6.472699 6.346024 7.351936 8.402213 18 O 6.471049 5.482645 5.456866 6.460139 7.490535 19 O 8.169005 7.388335 6.846473 7.922830 9.168257 6 7 8 9 10 6 H 0.000000 7 H 5.011858 0.000000 8 H 4.304691 2.493621 0.000000 9 C 2.186829 3.498488 3.962419 0.000000 10 C 3.498082 2.186912 3.470412 1.487601 0.000000 11 C 2.640789 4.655846 5.304848 1.343598 2.483901 12 C 4.654190 2.642188 4.575860 2.482223 1.343218 13 H 3.726899 4.919262 6.003342 2.145253 2.768215 14 H 2.445422 5.611353 5.938975 2.136639 3.483776 15 H 4.901702 3.727855 5.560500 2.751543 2.136586 16 H 5.613239 2.454246 4.779637 3.484735 2.139902 17 S 6.828132 6.613995 8.319163 5.147109 5.061233 18 O 5.855361 5.812227 7.474811 4.082112 4.062650 19 O 7.851925 6.928135 8.797372 6.084190 5.738744 11 12 13 14 15 11 C 0.000000 12 C 2.931500 0.000000 13 H 1.086212 2.683688 0.000000 14 H 1.078076 4.009465 1.803603 0.000000 15 H 2.666980 1.085932 2.039228 3.685436 0.000000 16 H 4.009478 1.078230 3.699786 5.087319 1.808289 17 S 4.428225 4.219418 3.532831 4.949520 3.346687 18 O 3.296437 3.242233 2.290931 3.902901 2.232372 19 O 5.575461 4.788997 4.738429 6.189174 4.092830 16 17 18 19 16 H 0.000000 17 S 4.618750 0.000000 18 O 3.818913 1.406532 0.000000 19 O 4.912549 1.403811 2.631411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798947 -0.447359 -0.619299 2 6 0 -2.785699 -1.290096 -0.340787 3 6 0 -2.504769 1.496816 0.080426 4 6 0 -3.654841 0.987342 -0.401239 5 1 0 -4.751238 -0.799476 -1.011282 6 1 0 -2.880079 -2.364553 -0.495608 7 1 0 -2.382478 2.566532 0.249723 8 1 0 -4.509011 1.617348 -0.641933 9 6 0 -1.495601 -0.817162 0.190706 10 6 0 -1.346298 0.647085 0.406684 11 6 0 -0.514691 -1.692683 0.467355 12 6 0 -0.214534 1.194044 0.880160 13 1 0 0.459396 -1.403487 0.851251 14 1 0 -0.610363 -2.757107 0.325598 15 1 0 0.663655 0.606224 1.130160 16 1 0 -0.083737 2.250848 1.049384 17 16 0 3.596604 -0.215405 -0.256580 18 8 0 2.548071 -0.486102 0.640992 19 8 0 4.256989 0.893881 -0.807998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2910984 0.3449431 0.3172440 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 310.7735823154 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002216 0.000364 0.001210 Ang= -0.29 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) = -0.154050933058E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9995 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 0.000118593 0.000098140 -0.000029983 2 6 -0.000204989 0.000102561 0.000063977 3 6 0.000021717 -0.000037829 -0.000044155 4 6 0.000108065 -0.000037147 0.000073290 5 1 0.000014477 0.000010651 -0.000001973 6 1 0.000026267 -0.000050212 -0.000035737 7 1 0.000024756 -0.000024060 0.000030121 8 1 0.000015196 -0.000006163 0.000013662 9 6 0.000355462 0.000541615 0.000395171 10 6 -0.000249087 -0.000077483 -0.000111677 11 6 0.000014284 -0.000649233 -0.000500129 12 6 -0.000155962 -0.000462979 0.000001540 13 1 -0.000479363 0.000198003 -0.000077820 14 1 0.000030594 -0.000123461 0.000143338 15 1 0.000167290 0.000691373 -0.000071694 16 1 -0.000061116 -0.000123440 0.000097068 17 16 0.000291000 -0.000354036 -0.000306290 18 8 0.000002431 0.000234963 0.000084398 19 8 -0.000039617 0.000068737 0.000276894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691373 RMS 0.000228581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400811 RMS 0.000115856 Search for a local minimum. Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -8.59D-05 DEPred=-7.86D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.9598D+00 1.1913D+00 Trust test= 1.09D+00 RLast= 3.97D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00114 0.00153 0.00449 0.00553 Eigenvalues --- 0.00777 0.00795 0.00990 0.01295 0.01375 Eigenvalues --- 0.01771 0.01928 0.01976 0.02192 0.02239 Eigenvalues --- 0.02292 0.02638 0.02878 0.03041 0.03121 Eigenvalues --- 0.03588 0.05055 0.05711 0.08875 0.10366 Eigenvalues --- 0.10526 0.10890 0.11021 0.11082 0.13474 Eigenvalues --- 0.14445 0.14629 0.16065 0.24846 0.26041 Eigenvalues --- 0.26105 0.26239 0.27282 0.27620 0.27837 Eigenvalues --- 0.27971 0.32082 0.38354 0.38709 0.41362 Eigenvalues --- 0.49030 0.53612 0.65729 0.70822 0.75206 Eigenvalues --- 0.76596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.10705366D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92440 0.79103 -0.56145 -0.18670 0.03272 Iteration 1 RMS(Cart)= 0.04575531 RMS(Int)= 0.00120648 Iteration 2 RMS(Cart)= 0.00111093 RMS(Int)= 0.00090789 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00090789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54549 -0.00016 -0.00011 -0.00004 -0.00007 2.54542 R2 2.75582 -0.00014 0.00017 -0.00067 -0.00027 2.75554 R3 2.05667 -0.00002 -0.00007 0.00004 -0.00003 2.05664 R4 2.05914 0.00002 -0.00004 0.00030 0.00026 2.05940 R5 2.78406 -0.00001 0.00021 -0.00037 -0.00031 2.78376 R6 2.54534 -0.00012 0.00000 0.00008 0.00024 2.54558 R7 2.05964 -0.00004 0.00001 0.00000 0.00001 2.05965 R8 2.78409 -0.00013 0.00036 -0.00023 0.00008 2.78416 R9 2.05663 -0.00002 -0.00002 0.00004 0.00002 2.05665 R10 2.81116 -0.00007 0.00051 -0.00394 -0.00392 2.80724 R11 2.53903 -0.00040 -0.00066 -0.00167 -0.00298 2.53605 R12 2.53831 -0.00003 -0.00006 -0.00131 -0.00101 2.53730 R13 2.05264 -0.00022 -0.00030 0.00086 0.00056 2.05320 R14 2.03727 0.00019 -0.00039 0.00051 0.00012 2.03738 R15 8.36813 0.00019 0.01642 0.00070 0.01664 8.38477 R16 2.05211 0.00024 -0.00057 0.00102 0.00111 2.05322 R17 2.03756 -0.00014 0.00006 -0.00013 -0.00007 2.03749 R18 4.21857 0.00011 -0.00390 0.04774 0.04454 4.26311 R19 2.65796 0.00009 -0.00004 -0.00188 -0.00145 2.65651 R20 2.65282 -0.00023 -0.00053 0.00078 0.00025 2.65307 A1 2.10628 0.00003 -0.00015 -0.00057 -0.00084 2.10544 A2 2.12968 -0.00002 0.00016 0.00008 0.00031 2.12998 A3 2.04723 -0.00002 -0.00002 0.00049 0.00053 2.04776 A4 2.12044 0.00000 -0.00004 -0.00004 0.00016 2.12059 A5 2.13229 0.00000 0.00013 0.00012 -0.00024 2.13205 A6 2.03045 0.00000 -0.00009 -0.00006 0.00009 2.03054 A7 2.12068 0.00004 -0.00024 -0.00025 -0.00033 2.12035 A8 2.13226 -0.00003 0.00043 0.00029 0.00040 2.13266 A9 2.03024 0.00000 -0.00019 -0.00004 -0.00008 2.03016 A10 2.10595 0.00002 0.00016 -0.00035 -0.00023 2.10572 A11 2.04753 -0.00002 -0.00012 0.00030 0.00020 2.04773 A12 2.12971 0.00000 -0.00004 0.00005 0.00003 2.12974 A13 2.04456 -0.00007 0.00057 0.00072 0.00126 2.04581 A14 2.09948 -0.00008 0.00064 0.00076 0.00261 2.10209 A15 2.13913 0.00016 -0.00123 -0.00145 -0.00385 2.13528 A16 2.04501 0.00006 -0.00048 0.00004 -0.00096 2.04405 A17 2.10104 -0.00003 -0.00049 -0.00186 -0.00172 2.09931 A18 2.13714 -0.00003 0.00098 0.00181 0.00265 2.13979 A19 2.15794 -0.00016 0.00103 0.00249 0.00367 2.16160 A20 2.15497 0.00009 0.00514 -0.00376 0.00038 2.15535 A21 2.01171 0.00005 0.01094 0.01839 0.02763 2.03934 A22 1.97026 0.00007 -0.00614 0.00132 -0.00403 1.96623 A23 0.52836 0.00001 -0.03142 -0.02877 -0.05963 0.46873 A24 1.97173 -0.00005 -0.00074 0.00470 0.00217 1.97390 A25 2.14375 0.00012 0.00014 0.00745 0.00800 2.15176 A26 2.16113 -0.00014 0.00007 -0.00423 -0.00438 2.15676 A27 1.97830 0.00002 -0.00020 -0.00321 -0.00363 1.97467 A28 2.68388 -0.00017 0.00636 -0.03765 -0.03426 2.64962 A29 0.53425 0.00020 -0.02734 0.00876 -0.01921 0.51504 A30 2.44119 -0.00007 0.00934 0.01214 0.01865 2.45984 A31 2.42406 -0.00016 -0.00708 -0.01027 -0.01328 2.41078 A32 2.31168 0.00011 -0.00094 0.02409 0.02012 2.33180 D1 3.13811 0.00007 -0.00084 0.00274 0.00169 3.13979 D2 -0.00043 0.00001 -0.00104 -0.00178 -0.00285 -0.00328 D3 -0.00236 0.00004 -0.00080 0.00206 0.00116 -0.00120 D4 -3.14090 -0.00002 -0.00101 -0.00246 -0.00338 3.13891 D5 0.00221 -0.00001 -0.00302 -0.01157 -0.01444 -0.01224 D6 -3.13839 -0.00001 -0.00265 -0.01065 -0.01325 3.13155 D7 -3.14046 0.00001 -0.00305 -0.01093 -0.01394 3.12879 D8 0.00213 0.00001 -0.00269 -0.01000 -0.01274 -0.01061 D9 -0.00480 0.00003 0.00779 0.02640 0.03404 0.02924 D10 3.13046 0.00009 0.00641 0.03149 0.03736 -3.11537 D11 3.13970 -0.00003 0.00760 0.02210 0.02972 -3.11376 D12 -0.00823 0.00003 0.00622 0.02718 0.03305 0.02482 D13 -3.14034 0.00001 0.00052 0.00209 0.00242 -3.13792 D14 0.00021 0.00001 0.00014 0.00112 0.00116 0.00137 D15 0.00159 -0.00002 -0.00018 -0.00151 -0.00168 -0.00009 D16 -3.14105 -0.00002 -0.00056 -0.00247 -0.00294 3.13920 D17 -0.00675 0.00005 0.00698 0.02614 0.03288 0.02612 D18 3.13689 0.00002 0.00930 0.03010 0.03898 -3.10731 D19 3.13516 0.00002 0.00632 0.02272 0.02897 -3.11905 D20 -0.00438 -0.00001 0.00863 0.02669 0.03508 0.03070 D21 0.00807 -0.00005 -0.01041 -0.03723 -0.04732 -0.03925 D22 -3.13562 -0.00002 -0.01277 -0.04129 -0.05358 3.09398 D23 -3.12703 -0.00011 -0.00899 -0.04245 -0.05074 3.10542 D24 0.01247 -0.00008 -0.01136 -0.04651 -0.05700 -0.04453 D25 3.13087 0.00011 -0.00871 0.00276 -0.00596 3.12491 D26 -0.00403 -0.00011 0.00127 -0.00914 -0.00786 -0.01189 D27 2.54468 0.00005 0.02342 0.02890 0.05361 2.59829 D28 -0.01742 0.00018 -0.01017 0.00813 -0.00244 -0.01986 D29 3.13087 -0.00005 -0.00019 -0.00377 -0.00434 3.12653 D30 -0.60361 0.00012 0.02197 0.03427 0.05714 -0.54647 D31 -3.13785 -0.00015 -0.00167 -0.01107 -0.01134 3.13400 D32 0.00298 -0.00006 -0.00081 -0.00612 -0.00658 -0.00360 D33 0.00590 -0.00018 0.00077 -0.00689 -0.00488 0.00102 D34 -3.13645 -0.00010 0.00162 -0.00194 -0.00013 -3.13657 D35 1.74509 -0.00028 -0.00009 -0.03647 -0.03918 1.70591 D36 -0.12062 -0.00019 0.03661 -0.00426 0.03191 -0.08871 D37 -0.24453 0.00012 0.00635 -0.01791 -0.01279 -0.25732 D38 -2.11025 0.00021 0.04305 0.01429 0.05830 -2.05194 D39 -1.92732 -0.00009 0.02110 -0.00595 0.01428 -1.91303 D40 2.49015 0.00000 0.05781 0.02625 0.08538 2.57553 D41 1.43149 -0.00017 -0.02061 0.00334 -0.01761 1.41388 D42 -1.70941 -0.00025 -0.02138 -0.00114 -0.02192 -1.73133 D43 0.67924 0.00004 0.07961 -0.00256 0.07676 0.75600 D44 -1.36870 0.00009 -0.03630 -0.01112 -0.04647 -1.41517 D45 0.55635 0.00028 -0.03259 0.03317 0.00060 0.55695 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.195008 0.001800 NO RMS Displacement 0.045456 0.001200 NO Predicted change in Energy=-4.481558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129984 -1.386293 0.435988 2 6 0 -1.929456 -1.491392 1.037679 3 6 0 -2.503754 0.697306 -0.663982 4 6 0 -3.423151 -0.262808 -0.446110 5 1 0 -3.916108 -2.124421 0.583079 6 1 0 -1.695814 -2.324038 1.700813 7 1 0 -2.709517 1.544670 -1.317864 8 1 0 -4.406611 -0.236395 -0.911492 9 6 0 -0.862424 -0.495635 0.837841 10 6 0 -1.172443 0.666780 -0.033633 11 6 0 0.331487 -0.650094 1.430919 12 6 0 -0.299438 1.664421 -0.246645 13 1 0 1.161173 0.040945 1.310159 14 1 0 0.571936 -1.478809 2.077289 15 1 0 0.691305 1.695012 0.198341 16 1 0 -0.509521 2.517171 -0.872092 17 16 0 3.861557 0.959094 -0.722296 18 8 0 2.863373 1.088622 0.259040 19 8 0 4.214204 1.561071 -1.940623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346976 0.000000 3 C 2.437926 2.831232 0.000000 4 C 1.458171 2.437658 1.347063 0.000000 5 H 1.088329 2.134051 3.392941 2.183538 0.000000 6 H 2.129787 1.089787 3.920912 3.441169 2.493769 7 H 3.441414 3.921066 1.089920 2.129837 4.304843 8 H 2.183517 3.392725 2.133992 1.088334 2.457434 9 C 2.469126 1.473101 2.524390 2.874032 3.470279 10 C 2.875346 2.525567 1.473317 2.469809 3.962176 11 C 3.676092 2.444235 3.773949 4.215511 4.575427 12 C 4.217207 3.776984 2.443050 3.675811 5.303213 13 H 4.605997 3.460389 4.214230 4.918615 5.567426 14 H 4.050511 2.708858 4.659390 4.879234 4.774099 15 H 4.914587 4.210232 3.456504 4.601861 5.997028 16 H 4.880054 4.661761 2.707800 4.049566 5.938580 17 S 7.464858 6.529796 6.370960 7.391637 8.467830 18 O 6.486666 5.498542 5.459959 6.468693 7.509328 19 O 8.262707 7.478795 6.892522 7.993078 9.276524 6 7 8 9 10 6 H 0.000000 7 H 5.010680 0.000000 8 H 4.304743 2.493482 0.000000 9 C 2.186851 3.495949 3.960887 0.000000 10 C 3.496743 2.186902 3.470764 1.485526 0.000000 11 C 2.642892 4.649785 5.301660 1.342021 2.478078 12 C 4.652985 2.640139 4.574275 2.481714 1.342684 13 H 3.729360 4.914258 6.001072 2.146147 2.764635 14 H 2.449252 5.606820 5.938209 2.135475 3.478851 15 H 4.910043 3.726536 5.563345 2.760791 2.141175 16 H 5.609317 2.446314 4.771895 3.482156 2.136919 17 S 6.894547 6.623943 8.356290 5.183268 5.089289 18 O 5.874618 5.809622 7.481876 4.089798 4.068343 19 O 7.955026 6.951692 8.866140 6.141829 5.783799 11 12 13 14 15 11 C 0.000000 12 C 2.927331 0.000000 13 H 1.086506 2.681921 0.000000 14 H 1.078137 4.004979 1.801483 0.000000 15 H 2.673619 1.086518 2.047646 3.690235 0.000000 16 H 4.005336 1.078193 3.699342 5.082937 1.806587 17 S 4.437028 4.247071 3.502277 4.960106 3.382255 18 O 3.287382 3.254326 2.258310 3.892096 2.255942 19 O 5.597503 4.822158 4.711620 6.216961 4.123582 16 17 18 19 16 H 0.000000 17 S 4.642884 0.000000 18 O 3.833618 1.405763 0.000000 19 O 4.936544 1.403944 2.624208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834826 -0.446804 -0.568729 2 6 0 -2.821579 -1.290896 -0.294529 3 6 0 -2.505468 1.501827 0.047003 4 6 0 -3.669596 0.992081 -0.399700 5 1 0 -4.801759 -0.800695 -0.921237 6 1 0 -2.930036 -2.368646 -0.414220 7 1 0 -2.368148 2.574652 0.181598 8 1 0 -4.520017 1.624977 -0.646067 9 6 0 -1.510725 -0.814520 0.179553 10 6 0 -1.352922 0.648327 0.384401 11 6 0 -0.515445 -1.683762 0.413766 12 6 0 -0.223703 1.194006 0.863880 13 1 0 0.476026 -1.392492 0.749388 14 1 0 -0.613627 -2.749588 0.284324 15 1 0 0.652132 0.610845 1.134725 16 1 0 -0.093748 2.252463 1.022880 17 16 0 3.620136 -0.222677 -0.256619 18 8 0 2.544445 -0.497534 0.605651 19 8 0 4.315877 0.898755 -0.735570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3435175 0.3410859 0.3128804 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 310.5494121300 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 0.000337 0.000895 Ang= -0.11 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) = -0.154327701756E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9995 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 0.000147445 0.000023452 -0.000031498 2 6 -0.000160340 -0.000215701 0.000170164 3 6 -0.000332853 -0.000062659 -0.000278466 4 6 0.000122428 0.000179980 0.000036100 5 1 0.000020662 0.000030978 -0.000002515 6 1 0.000009691 0.000031657 -0.000039799 7 1 0.000009788 -0.000055078 -0.000018877 8 1 0.000035908 -0.000004059 0.000013952 9 6 -0.000402121 0.000314495 0.000219248 10 6 -0.001065520 0.000361098 -0.000673396 11 6 0.001863506 -0.001450561 0.000941776 12 6 0.000494570 0.000629803 -0.000019614 13 1 -0.000711144 0.000365094 -0.000120305 14 1 0.000020773 -0.000318515 0.000124340 15 1 -0.000317713 0.000007359 -0.000248855 16 1 0.000057059 0.000135401 -0.000077121 17 16 0.000734125 -0.000215535 -0.000986952 18 8 -0.000946952 0.000143599 0.001331976 19 8 0.000420687 0.000099192 -0.000340156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863506 RMS 0.000513374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648216 RMS 0.000341225 Search for a local minimum. Step number 19 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.77D-05 DEPred=-4.48D-05 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.9598D+00 7.2915D-01 Trust test= 6.18D-01 RLast= 2.43D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00102 0.00166 0.00443 0.00508 Eigenvalues --- 0.00777 0.00938 0.01044 0.01269 0.01545 Eigenvalues --- 0.01741 0.01932 0.01996 0.02207 0.02227 Eigenvalues --- 0.02290 0.02592 0.02871 0.03039 0.03126 Eigenvalues --- 0.03546 0.04699 0.05701 0.08870 0.10377 Eigenvalues --- 0.10835 0.10912 0.11020 0.11233 0.13508 Eigenvalues --- 0.14384 0.14625 0.16008 0.24762 0.26061 Eigenvalues --- 0.26098 0.26333 0.27281 0.27614 0.27842 Eigenvalues --- 0.27969 0.33799 0.38382 0.38736 0.41806 Eigenvalues --- 0.49764 0.56031 0.65731 0.70921 0.75596 Eigenvalues --- 0.83124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.90013685D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74316 0.42482 -0.11054 -0.02108 -0.03636 Iteration 1 RMS(Cart)= 0.02349761 RMS(Int)= 0.00053222 Iteration 2 RMS(Cart)= 0.00038840 RMS(Int)= 0.00041956 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00041956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54542 -0.00002 0.00001 -0.00045 -0.00041 2.54500 R2 2.75554 0.00012 0.00002 -0.00075 -0.00064 2.75490 R3 2.05664 -0.00004 -0.00001 -0.00005 -0.00006 2.05658 R4 2.05940 -0.00005 -0.00004 -0.00003 -0.00008 2.05932 R5 2.78376 0.00008 0.00005 0.00081 0.00080 2.78456 R6 2.54558 -0.00021 -0.00010 -0.00055 -0.00059 2.54499 R7 2.05965 -0.00003 -0.00001 -0.00011 -0.00012 2.05953 R8 2.78416 0.00015 0.00002 0.00050 0.00050 2.78466 R9 2.05665 -0.00004 0.00000 -0.00002 -0.00003 2.05663 R10 2.80724 0.00148 0.00131 0.00176 0.00288 2.81012 R11 2.53605 0.00150 0.00106 0.00041 0.00115 2.53720 R12 2.53730 0.00079 0.00031 -0.00014 0.00039 2.53769 R13 2.05320 -0.00030 0.00024 -0.00080 -0.00056 2.05264 R14 2.03738 0.00032 -0.00007 0.00021 0.00015 2.03753 R15 8.38477 0.00014 -0.00008 0.01713 0.01679 8.40156 R16 2.05322 -0.00010 -0.00042 -0.00145 -0.00155 2.05167 R17 2.03749 0.00014 -0.00005 0.00029 0.00025 2.03774 R18 4.26311 0.00026 -0.01110 0.04017 0.02942 4.29253 R19 2.65651 0.00165 -0.00026 0.00055 0.00052 2.65703 R20 2.65307 0.00044 0.00000 -0.00047 -0.00048 2.65259 A1 2.10544 0.00027 0.00021 -0.00003 0.00012 2.10556 A2 2.12998 -0.00013 -0.00007 0.00005 0.00001 2.13000 A3 2.04776 -0.00014 -0.00014 -0.00002 -0.00014 2.04763 A4 2.12059 0.00004 -0.00006 -0.00048 -0.00044 2.12016 A5 2.13205 -0.00004 0.00021 0.00092 0.00094 2.13299 A6 2.03054 0.00001 -0.00015 -0.00045 -0.00050 2.03004 A7 2.12035 0.00006 0.00003 -0.00023 -0.00014 2.12021 A8 2.13266 -0.00015 0.00001 0.00052 0.00042 2.13308 A9 2.03016 0.00009 -0.00004 -0.00030 -0.00028 2.02988 A10 2.10572 0.00017 0.00009 -0.00017 -0.00009 2.10562 A11 2.04773 -0.00009 -0.00006 0.00003 -0.00003 2.04770 A12 2.12974 -0.00008 -0.00002 0.00014 0.00012 2.12986 A13 2.04581 -0.00031 -0.00031 -0.00163 -0.00192 2.04390 A14 2.10209 -0.00026 -0.00089 -0.00434 -0.00469 2.09740 A15 2.13528 0.00057 0.00119 0.00597 0.00661 2.14189 A16 2.04405 0.00006 0.00026 -0.00045 -0.00042 2.04363 A17 2.09931 0.00020 0.00033 -0.00322 -0.00266 2.09665 A18 2.13979 -0.00026 -0.00059 0.00366 0.00308 2.14287 A19 2.16160 -0.00059 0.00000 -0.00641 -0.00658 2.15502 A20 2.15535 0.00035 -0.00047 0.00476 0.00384 2.15919 A21 2.03934 -0.00050 0.00053 0.00196 0.00180 2.04114 A22 1.96623 0.00024 0.00047 0.00165 0.00272 1.96895 A23 0.46873 0.00021 -0.00475 -0.02240 -0.02699 0.44174 A24 1.97390 0.00017 0.00286 0.00373 0.00575 1.97965 A25 2.15176 -0.00035 -0.00273 0.00535 0.00290 2.15465 A26 2.15676 0.00026 0.00138 -0.00252 -0.00128 2.15548 A27 1.97467 0.00009 0.00135 -0.00283 -0.00162 1.97304 A28 2.64962 0.00014 0.01144 -0.02073 -0.01054 2.63907 A29 0.51504 0.00009 -0.01183 0.00602 -0.00624 0.50880 A30 2.45984 0.00040 0.00448 0.02231 0.02546 2.48530 A31 2.41078 0.00024 0.00333 0.00561 0.01097 2.42176 A32 2.33180 -0.00058 -0.00890 0.00100 -0.00905 2.32275 D1 3.13979 0.00004 -0.00038 0.00118 0.00069 3.14048 D2 -0.00328 0.00001 0.00014 -0.00073 -0.00062 -0.00390 D3 -0.00120 0.00002 -0.00029 0.00078 0.00043 -0.00077 D4 3.13891 -0.00001 0.00023 -0.00113 -0.00087 3.13804 D5 -0.01224 0.00000 0.00095 -0.00788 -0.00688 -0.01912 D6 3.13155 -0.00002 0.00077 -0.00781 -0.00702 3.12453 D7 3.12879 0.00002 0.00087 -0.00750 -0.00663 3.12215 D8 -0.01061 -0.00001 0.00068 -0.00743 -0.00678 -0.01739 D9 0.02924 0.00000 -0.00212 0.01776 0.01555 0.04479 D10 -3.11537 0.00009 -0.00288 0.02102 0.01789 -3.09747 D11 -3.11376 -0.00003 -0.00162 0.01594 0.01431 -3.09945 D12 0.02482 0.00006 -0.00238 0.01920 0.01665 0.04147 D13 -3.13792 -0.00004 -0.00039 0.00022 -0.00025 -3.13817 D14 0.00137 -0.00001 -0.00020 0.00014 -0.00010 0.00127 D15 -0.00009 -0.00005 0.00007 -0.00176 -0.00169 -0.00178 D16 3.13920 -0.00002 0.00026 -0.00183 -0.00154 3.13766 D17 0.02612 0.00006 -0.00204 0.01875 0.01662 0.04274 D18 -3.10731 0.00000 -0.00264 0.01962 0.01678 -3.09053 D19 -3.11905 0.00005 -0.00161 0.01687 0.01525 -3.10380 D20 0.03070 -0.00001 -0.00221 0.01774 0.01541 0.04611 D21 -0.03925 -0.00004 0.00295 -0.02579 -0.02267 -0.06192 D22 3.09398 0.00003 0.00357 -0.02671 -0.02287 3.07111 D23 3.10542 -0.00013 0.00374 -0.02909 -0.02506 3.08036 D24 -0.04453 -0.00006 0.00436 -0.03002 -0.02526 -0.06979 D25 3.12491 0.00012 -0.00107 -0.00046 -0.00148 3.12343 D26 -0.01189 -0.00004 0.00108 0.00139 0.00261 -0.00929 D27 2.59829 0.00002 0.00406 0.02486 0.02939 2.62769 D28 -0.01986 0.00021 -0.00187 0.00296 0.00098 -0.01887 D29 3.12653 0.00004 0.00027 0.00480 0.00507 3.13159 D30 -0.54647 0.00011 0.00326 0.02828 0.03185 -0.51462 D31 3.13400 0.00000 0.00166 -0.00485 -0.00257 3.13142 D32 -0.00360 -0.00001 0.00076 -0.00303 -0.00214 -0.00574 D33 0.00102 -0.00007 0.00102 -0.00391 -0.00238 -0.00136 D34 -3.13657 -0.00008 0.00012 -0.00209 -0.00195 -3.13852 D35 1.70591 -0.00027 0.00975 -0.01683 -0.00831 1.69760 D36 -0.08871 -0.00025 0.01266 -0.00023 0.01223 -0.07648 D37 -0.25732 0.00013 0.00815 -0.00479 0.00269 -0.25463 D38 -2.05194 0.00014 0.01107 0.01181 0.02323 -2.02871 D39 -1.91303 -0.00013 0.01093 0.00463 0.01534 -1.89769 D40 2.57553 -0.00012 0.01385 0.02124 0.03588 2.61141 D41 1.41388 -0.00010 -0.00783 -0.01097 -0.01907 1.39482 D42 -1.73133 -0.00008 -0.00701 -0.01262 -0.01946 -1.75079 D43 0.75600 -0.00005 0.03076 0.01775 0.04815 0.80415 D44 -1.41517 -0.00031 -0.00851 -0.00248 -0.01048 -1.42565 D45 0.55695 0.00022 -0.01448 0.03863 0.02408 0.58103 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.104985 0.001800 NO RMS Displacement 0.023437 0.001200 NO Predicted change in Energy=-3.048578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140534 -1.375253 0.453595 2 6 0 -1.939627 -1.482222 1.053706 3 6 0 -2.500950 0.688702 -0.673985 4 6 0 -3.425648 -0.263262 -0.444995 5 1 0 -3.933034 -2.103681 0.613981 6 1 0 -1.712232 -2.307087 1.728567 7 1 0 -2.700674 1.527483 -1.340575 8 1 0 -4.407710 -0.238622 -0.913381 9 6 0 -0.862483 -0.500604 0.835852 10 6 0 -1.171827 0.661963 -0.038255 11 6 0 0.336131 -0.674289 1.415349 12 6 0 -0.302894 1.663623 -0.250357 13 1 0 1.171901 0.005884 1.278575 14 1 0 0.574920 -1.505929 2.058701 15 1 0 0.685436 1.703405 0.197259 16 1 0 -0.515938 2.513155 -0.879394 17 16 0 3.866708 0.975586 -0.724531 18 8 0 2.868733 1.079727 0.260430 19 8 0 4.246536 1.616626 -1.914131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346757 0.000000 3 C 2.437297 2.830709 0.000000 4 C 1.457833 2.437258 1.346751 0.000000 5 H 1.088296 2.133833 3.392215 2.183120 0.000000 6 H 2.129299 1.089747 3.920342 3.440550 2.493118 7 H 3.440698 3.920472 1.089856 2.129418 4.303993 8 H 2.183183 3.392257 2.133770 1.088319 2.456949 9 C 2.469949 1.473524 2.525596 2.875190 3.470932 10 C 2.875409 2.525752 1.473580 2.470059 3.962129 11 C 3.674714 2.441847 3.777842 4.216729 4.572868 12 C 4.216932 3.778335 2.441594 3.674556 5.302601 13 H 4.602742 3.456390 4.215278 4.917377 5.563481 14 H 4.049450 2.708048 4.663149 4.880293 4.771392 15 H 4.917509 4.215765 3.455683 4.602313 5.999819 16 H 4.876995 4.661202 2.703904 4.045196 5.934804 17 S 7.484375 6.551066 6.374318 7.402117 8.491729 18 O 6.494269 5.505741 5.464387 6.474602 7.518186 19 O 8.314222 7.528581 6.922975 8.034598 9.334742 6 7 8 9 10 6 H 0.000000 7 H 5.010048 0.000000 8 H 4.303956 2.493110 0.000000 9 C 2.186868 3.496988 3.961955 0.000000 10 C 3.496992 2.186901 3.471000 1.487051 0.000000 11 C 2.638167 4.654579 5.302530 1.342631 2.484446 12 C 4.654987 2.637510 4.572488 2.485331 1.342890 13 H 3.724319 4.916508 5.999710 2.142721 2.767226 14 H 2.445794 5.611255 5.938514 2.138262 3.485413 15 H 4.917088 3.723120 5.562835 2.767944 2.142310 16 H 5.609573 2.440760 4.766479 3.484955 2.136496 17 S 6.922297 6.619260 8.365163 5.194148 5.094719 18 O 5.883126 5.812228 7.487489 4.092741 4.073065 19 O 8.010724 6.971416 8.907269 6.176338 5.812827 11 12 13 14 15 11 C 0.000000 12 C 2.940878 0.000000 13 H 1.086211 2.694578 0.000000 14 H 1.078214 4.018503 1.802931 0.000000 15 H 2.694288 1.085698 2.070621 3.711738 0.000000 16 H 4.018914 1.078323 3.713764 5.096608 1.805042 17 S 4.445913 4.252507 3.494959 4.973948 3.391151 18 O 3.290058 3.265127 2.251442 3.896276 2.271508 19 O 5.623611 4.844345 4.716062 6.246160 4.140886 16 17 18 19 16 H 0.000000 17 S 4.647116 0.000000 18 O 3.848365 1.406040 0.000000 19 O 4.955362 1.403692 2.629700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.850609 -0.443029 -0.543440 2 6 0 -2.838344 -1.288875 -0.272114 3 6 0 -2.504154 1.505623 0.031216 4 6 0 -3.674899 0.996852 -0.398025 5 1 0 -4.824618 -0.796251 -0.876499 6 1 0 -2.954960 -2.367453 -0.375158 7 1 0 -2.358904 2.579439 0.147868 8 1 0 -4.523234 1.631354 -0.647373 9 6 0 -1.516786 -0.814531 0.174823 10 6 0 -1.354543 0.650086 0.374564 11 6 0 -0.521193 -1.690402 0.385307 12 6 0 -0.226184 1.197810 0.854309 13 1 0 0.477052 -1.398733 0.698818 14 1 0 -0.623618 -2.755696 0.254144 15 1 0 0.648802 0.618574 1.132921 16 1 0 -0.096882 2.257507 1.006310 17 16 0 3.625054 -0.220803 -0.258941 18 8 0 2.543420 -0.511309 0.591131 19 8 0 4.353552 0.896671 -0.695857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3620165 0.3393724 0.3108072 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 310.3347032307 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000647 0.000204 0.000685 Ang= -0.11 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) = -0.154596859912E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9995 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 -0.000004960 -0.000146493 0.000021388 2 6 -0.000025758 -0.000141714 0.000167262 3 6 -0.000049191 0.000070978 -0.000212603 4 6 -0.000113101 0.000120127 -0.000052776 5 1 -0.000002573 -0.000008936 0.000011246 6 1 0.000018501 -0.000012476 0.000002123 7 1 0.000001452 -0.000004483 -0.000033928 8 1 -0.000000184 0.000007134 -0.000007561 9 6 -0.000542545 0.000216258 0.000315376 10 6 -0.000350613 -0.000219129 -0.000066433 11 6 0.001198874 -0.000291381 -0.000444410 12 6 0.000346991 0.000166843 0.000182689 13 1 -0.000269364 0.000370239 0.000179799 14 1 -0.000246339 -0.000068540 0.000062177 15 1 -0.000138706 -0.000262361 -0.000039194 16 1 0.000030370 0.000161074 -0.000062109 17 16 0.000538366 -0.000345489 -0.000526295 18 8 -0.000465935 0.000277986 0.000479206 19 8 0.000074716 0.000110362 0.000024041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198874 RMS 0.000275702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771809 RMS 0.000140853 Search for a local minimum. Step number 20 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -2.69D-05 DEPred=-3.05D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.9598D+00 3.7513D-01 Trust test= 8.83D-01 RLast= 1.25D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00090 0.00148 0.00442 0.00498 Eigenvalues --- 0.00775 0.00931 0.01059 0.01301 0.01668 Eigenvalues --- 0.01763 0.01925 0.01989 0.02200 0.02264 Eigenvalues --- 0.02288 0.02826 0.02953 0.03049 0.03151 Eigenvalues --- 0.03625 0.04375 0.05719 0.09058 0.10376 Eigenvalues --- 0.10880 0.10984 0.11024 0.11864 0.13387 Eigenvalues --- 0.14355 0.14621 0.15981 0.24780 0.26054 Eigenvalues --- 0.26093 0.26377 0.27281 0.27647 0.27848 Eigenvalues --- 0.27971 0.34582 0.38432 0.38702 0.41721 Eigenvalues --- 0.49227 0.55279 0.65702 0.71036 0.75602 Eigenvalues --- 0.82098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.84799213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02959 0.23975 -0.19797 -0.50199 0.43062 Iteration 1 RMS(Cart)= 0.01554991 RMS(Int)= 0.00033772 Iteration 2 RMS(Cart)= 0.00014516 RMS(Int)= 0.00031804 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00031804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00013 0.00009 0.00007 0.00019 2.54519 R2 2.75490 0.00027 -0.00017 0.00064 0.00051 2.75541 R3 2.05658 0.00001 0.00003 0.00002 0.00005 2.05663 R4 2.05932 0.00001 0.00009 -0.00013 -0.00004 2.05929 R5 2.78456 0.00014 -0.00020 0.00023 0.00001 2.78456 R6 2.54499 0.00010 0.00006 0.00006 0.00014 2.54513 R7 2.05953 0.00002 0.00002 -0.00010 -0.00008 2.05945 R8 2.78466 0.00015 -0.00027 0.00017 -0.00013 2.78453 R9 2.05663 0.00000 0.00002 -0.00003 -0.00001 2.05661 R10 2.81012 0.00006 -0.00172 0.00125 -0.00053 2.80959 R11 2.53720 0.00055 -0.00031 0.00110 0.00079 2.53800 R12 2.53769 0.00035 -0.00052 0.00077 0.00020 2.53790 R13 2.05264 0.00000 0.00033 -0.00083 -0.00050 2.05214 R14 2.03753 0.00004 0.00023 0.00018 0.00041 2.03794 R15 8.40156 0.00000 0.01015 -0.01168 -0.00152 8.40004 R16 2.05167 -0.00005 0.00043 -0.00050 -0.00008 2.05159 R17 2.03774 0.00016 -0.00005 0.00056 0.00051 2.03824 R18 4.29253 0.00008 0.02025 0.00910 0.02937 4.32190 R19 2.65703 0.00077 0.00036 0.00117 0.00156 2.65859 R20 2.65259 0.00005 0.00030 0.00006 0.00036 2.65296 A1 2.10556 0.00004 -0.00016 0.00050 0.00031 2.10587 A2 2.13000 -0.00003 -0.00001 -0.00016 -0.00016 2.12984 A3 2.04763 -0.00001 0.00017 -0.00033 -0.00015 2.04748 A4 2.12016 0.00005 -0.00006 0.00046 0.00044 2.12060 A5 2.13299 -0.00007 -0.00002 -0.00077 -0.00088 2.13210 A6 2.03004 0.00002 0.00008 0.00032 0.00044 2.03048 A7 2.12021 0.00005 0.00002 0.00044 0.00051 2.12073 A8 2.13308 -0.00010 -0.00017 -0.00076 -0.00104 2.13205 A9 2.02988 0.00006 0.00015 0.00031 0.00052 2.03040 A10 2.10562 0.00001 -0.00021 0.00035 0.00011 2.10573 A11 2.04770 0.00000 0.00017 -0.00027 -0.00008 2.04761 A12 2.12986 -0.00002 0.00004 -0.00008 -0.00002 2.12984 A13 2.04390 0.00002 -0.00008 0.00003 -0.00020 2.04370 A14 2.09740 0.00003 -0.00011 0.00088 0.00085 2.09825 A15 2.14189 -0.00005 0.00019 -0.00091 -0.00067 2.14122 A16 2.04363 0.00011 0.00035 0.00017 0.00037 2.04401 A17 2.09665 0.00018 -0.00011 0.00092 0.00090 2.09755 A18 2.14287 -0.00029 -0.00025 -0.00109 -0.00127 2.14159 A19 2.15502 0.00017 0.00061 0.00162 0.00204 2.15706 A20 2.15919 -0.00028 -0.00364 0.00153 -0.00206 2.15713 A21 2.04114 0.00026 0.00379 0.00710 0.01073 2.05186 A22 1.96895 0.00011 0.00302 -0.00309 0.00004 1.96899 A23 0.44174 0.00016 -0.00790 -0.00072 -0.00850 0.43324 A24 1.97965 0.00005 0.00423 -0.00505 -0.00046 1.97918 A25 2.15465 0.00008 0.00188 0.00007 0.00195 2.15660 A26 2.15548 0.00004 -0.00113 0.00065 -0.00048 2.15500 A27 1.97304 -0.00012 -0.00076 -0.00071 -0.00147 1.97157 A28 2.63907 0.00020 -0.01418 -0.00343 -0.01627 2.62280 A29 0.50880 -0.00006 0.00218 0.00307 0.00591 0.51471 A30 2.48530 0.00009 0.00466 0.00705 0.01292 2.49822 A31 2.42176 0.00005 0.00153 -0.00256 -0.00239 2.41936 A32 2.32275 0.00003 0.00505 0.00675 0.01294 2.33569 D1 3.14048 0.00002 0.00069 0.00029 0.00104 3.14153 D2 -0.00390 0.00000 -0.00052 -0.00027 -0.00076 -0.00466 D3 -0.00077 0.00002 0.00058 0.00036 0.00097 0.00020 D4 3.13804 0.00000 -0.00062 -0.00020 -0.00083 3.13721 D5 -0.01912 0.00001 -0.00390 -0.00232 -0.00625 -0.02537 D6 3.12453 -0.00001 -0.00381 -0.00300 -0.00682 3.11771 D7 3.12215 0.00001 -0.00380 -0.00239 -0.00618 3.11597 D8 -0.01739 -0.00001 -0.00371 -0.00306 -0.00675 -0.02414 D9 0.04479 0.00000 0.00892 0.00619 0.01511 0.05991 D10 -3.09747 0.00005 0.01111 0.00982 0.02110 -3.07637 D11 -3.09945 -0.00002 0.00777 0.00566 0.01340 -3.08605 D12 0.04147 0.00003 0.00997 0.00929 0.01939 0.06085 D13 -3.13817 -0.00002 0.00031 -0.00122 -0.00087 -3.13904 D14 0.00127 0.00000 0.00021 -0.00052 -0.00028 0.00099 D15 -0.00178 -0.00002 -0.00067 -0.00145 -0.00212 -0.00390 D16 3.13766 -0.00001 -0.00077 -0.00074 -0.00152 3.13614 D17 0.04274 0.00003 0.00904 0.00734 0.01645 0.05919 D18 -3.09053 0.00001 0.00975 0.00686 0.01668 -3.07385 D19 -3.10380 0.00002 0.00810 0.00712 0.01526 -3.08854 D20 0.04611 0.00001 0.00881 0.00665 0.01550 0.06161 D21 -0.06192 -0.00002 -0.01270 -0.00939 -0.02216 -0.08408 D22 3.07111 0.00000 -0.01343 -0.00889 -0.02239 3.04872 D23 3.08036 -0.00007 -0.01494 -0.01312 -0.02831 3.05206 D24 -0.06979 -0.00005 -0.01568 -0.01262 -0.02854 -0.09833 D25 3.12343 0.00024 0.00231 0.00624 0.00842 3.13186 D26 -0.00929 -0.00015 -0.00259 -0.00272 -0.00503 -0.01432 D27 2.62769 -0.00005 0.01045 0.00416 0.01426 2.64194 D28 -0.01887 0.00029 0.00462 0.01008 0.01476 -0.00411 D29 3.13159 -0.00009 -0.00028 0.00112 0.00130 3.13290 D30 -0.51462 0.00000 0.01277 0.00800 0.02059 -0.49403 D31 3.13142 0.00005 -0.00261 0.00361 0.00055 3.13198 D32 -0.00574 0.00005 -0.00178 0.00219 0.00032 -0.00543 D33 -0.00136 0.00003 -0.00185 0.00310 0.00080 -0.00056 D34 -3.13852 0.00003 -0.00102 0.00168 0.00056 -3.13797 D35 1.69760 -0.00010 -0.00930 -0.01307 -0.02176 1.67584 D36 -0.07648 -0.00001 -0.00282 0.00081 -0.00209 -0.07857 D37 -0.25463 0.00009 -0.00448 -0.00238 -0.00657 -0.26120 D38 -2.02871 0.00017 0.00200 0.01150 0.01310 -2.01561 D39 -1.89769 -0.00011 -0.00055 -0.00543 -0.00526 -1.90295 D40 2.61141 -0.00003 0.00593 0.00844 0.01441 2.62583 D41 1.39482 0.00004 0.00806 -0.00126 0.00690 1.40172 D42 -1.75079 0.00005 0.00731 0.00003 0.00712 -1.74367 D43 0.80415 -0.00011 -0.00730 -0.00496 -0.01229 0.79186 D44 -1.42565 -0.00002 0.00080 -0.00383 -0.00356 -1.42921 D45 0.58103 0.00008 0.01340 0.01595 0.02909 0.61012 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.047879 0.001800 NO RMS Displacement 0.015520 0.001200 NO Predicted change in Energy=-1.280717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146719 -1.369863 0.463757 2 6 0 -1.946470 -1.475748 1.065598 3 6 0 -2.499762 0.681638 -0.682997 4 6 0 -3.426419 -0.267127 -0.448276 5 1 0 -3.942811 -2.092499 0.632512 6 1 0 -1.722673 -2.294036 1.749575 7 1 0 -2.694716 1.513083 -1.360039 8 1 0 -4.405958 -0.247028 -0.922118 9 6 0 -0.864795 -0.502048 0.835015 10 6 0 -1.175166 0.660840 -0.037821 11 6 0 0.341256 -0.685811 1.396671 12 6 0 -0.309904 1.667899 -0.239800 13 1 0 1.178661 -0.008734 1.256685 14 1 0 0.580084 -1.519276 2.038006 15 1 0 0.675277 1.712923 0.214111 16 1 0 -0.523279 2.518663 -0.867520 17 16 0 3.874450 0.975746 -0.728128 18 8 0 2.873885 1.084382 0.254896 19 8 0 4.271873 1.632203 -1.903718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346856 0.000000 3 C 2.437674 2.831612 0.000000 4 C 1.458103 2.437791 1.346827 0.000000 5 H 1.088321 2.133852 3.392461 2.183288 0.000000 6 H 2.129631 1.089727 3.921212 3.441171 2.493484 7 H 3.441209 3.921313 1.089814 2.129754 4.304442 8 H 2.183367 3.392616 2.133818 1.088313 2.457059 9 C 2.469435 1.473526 2.525587 2.874707 3.470551 10 C 2.874431 2.525361 1.473512 2.469359 3.961071 11 C 3.674810 2.442806 3.777078 4.215982 4.573395 12 C 4.215509 3.776894 2.442256 3.674297 5.300900 13 H 4.603294 3.457613 4.215421 4.917359 5.564274 14 H 4.048412 2.707572 4.661902 4.878682 4.770805 15 H 4.916661 4.214999 3.456765 4.602529 5.998587 16 H 4.876000 4.660230 2.704662 4.045320 5.933474 17 S 7.497952 6.565850 6.381153 7.411191 8.507352 18 O 6.504968 5.517910 5.469728 6.481887 7.530107 19 O 8.345828 7.559364 6.946134 8.061604 9.369466 6 7 8 9 10 6 H 0.000000 7 H 5.010860 0.000000 8 H 4.304439 2.493615 0.000000 9 C 2.187142 3.496803 3.961361 0.000000 10 C 3.496546 2.187147 3.470478 1.486769 0.000000 11 C 2.640214 4.653140 5.301448 1.343051 2.484104 12 C 4.653005 2.639362 4.572763 2.484311 1.342998 13 H 3.726027 4.915915 5.999327 2.144033 2.768497 14 H 2.446658 5.609477 5.936460 2.137666 3.484661 15 H 4.915642 3.724881 5.563396 2.768293 2.143476 16 H 5.608012 2.443134 4.767308 3.484244 2.136555 17 S 6.939616 6.621328 8.372452 5.204588 5.106301 18 O 5.897127 5.813873 7.493605 4.102564 4.081652 19 O 8.043412 6.988787 8.933073 6.200084 5.839122 11 12 13 14 15 11 C 0.000000 12 C 2.939727 0.000000 13 H 1.085945 2.695624 0.000000 14 H 1.078431 4.017283 1.802912 0.000000 15 H 2.695171 1.085654 2.074719 3.712515 0.000000 16 H 4.017790 1.078592 3.714376 5.095532 1.804351 17 S 4.445109 4.269234 3.489407 4.972874 3.415546 18 O 3.294152 3.274404 2.252170 3.901287 2.287051 19 O 5.631651 4.874687 4.716861 6.252864 4.174592 16 17 18 19 16 H 0.000000 17 S 4.662622 0.000000 18 O 3.854569 1.406865 0.000000 19 O 4.985278 1.403885 2.629466 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859601 -0.445187 -0.531169 2 6 0 -2.848088 -1.290736 -0.255654 3 6 0 -2.505978 1.507027 0.015478 4 6 0 -3.678771 0.996229 -0.405930 5 1 0 -4.836916 -0.799759 -0.853001 6 1 0 -2.968042 -2.370187 -0.344547 7 1 0 -2.356261 2.581778 0.116424 8 1 0 -4.524932 1.630083 -0.664127 9 6 0 -1.522158 -0.813581 0.175059 10 6 0 -1.360759 0.651193 0.372214 11 6 0 -0.519409 -1.686088 0.367447 12 6 0 -0.235993 1.197888 0.861773 13 1 0 0.480148 -1.394191 0.675601 14 1 0 -0.622139 -2.751577 0.236327 15 1 0 0.636285 0.619466 1.150223 16 1 0 -0.106709 2.257993 1.012851 17 16 0 3.630194 -0.221992 -0.262012 18 8 0 2.547610 -0.504997 0.590741 19 8 0 4.377389 0.889722 -0.682349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3715507 0.3378048 0.3094614 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 310.1687833244 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000880 0.000193 0.000133 Ang= 0.10 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) = -0.154751880452E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9995 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 0.000009305 -0.000056351 0.000037029 2 6 -0.000048888 -0.000094787 0.000004335 3 6 -0.000107178 -0.000014539 -0.000057022 4 6 -0.000034853 0.000040784 -0.000028417 5 1 0.000004057 0.000007221 -0.000000193 6 1 0.000006671 0.000020376 0.000000473 7 1 0.000000316 -0.000004072 0.000000506 8 1 0.000003458 -0.000001915 0.000001680 9 6 0.000172939 -0.000128374 0.000171348 10 6 -0.000035634 0.000091845 -0.000067677 11 6 0.000275937 -0.000057172 0.000336016 12 6 0.000189363 0.000345947 -0.000012978 13 1 -0.000199329 0.000220651 -0.000241054 14 1 -0.000123010 -0.000099370 -0.000108027 15 1 -0.000186327 -0.000387979 0.000013240 16 1 0.000030519 0.000067362 -0.000041026 17 16 -0.000014269 -0.000214135 -0.000068622 18 8 -0.000015859 0.000196270 -0.000004107 19 8 0.000072783 0.000068237 0.000064494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387979 RMS 0.000129285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247770 RMS 0.000060719 Search for a local minimum. Step number 21 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -1.55D-05 DEPred=-1.28D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 2.9598D+00 2.9605D-01 Trust test= 1.21D+00 RLast= 9.87D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00023 0.00104 0.00127 0.00445 0.00457 Eigenvalues --- 0.00773 0.00919 0.01053 0.01290 0.01655 Eigenvalues --- 0.01778 0.01903 0.01962 0.02104 0.02240 Eigenvalues --- 0.02290 0.02789 0.02938 0.03046 0.03143 Eigenvalues --- 0.04096 0.04254 0.05592 0.09042 0.10375 Eigenvalues --- 0.10880 0.10988 0.11024 0.12016 0.13309 Eigenvalues --- 0.14374 0.14617 0.15968 0.24914 0.26051 Eigenvalues --- 0.26090 0.26360 0.27301 0.27657 0.27847 Eigenvalues --- 0.27971 0.34717 0.38391 0.38720 0.41547 Eigenvalues --- 0.48317 0.54537 0.65679 0.71048 0.75858 Eigenvalues --- 0.81979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.30398803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21713 -0.16958 -0.11203 0.03238 0.03210 Iteration 1 RMS(Cart)= 0.00546240 RMS(Int)= 0.00011140 Iteration 2 RMS(Cart)= 0.00005277 RMS(Int)= 0.00010018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 0.00001 0.00003 -0.00015 -0.00013 2.54506 R2 2.75541 0.00008 0.00011 0.00005 0.00014 2.75556 R3 2.05663 -0.00001 0.00001 -0.00003 -0.00002 2.05661 R4 2.05929 -0.00001 -0.00003 -0.00006 -0.00009 2.05919 R5 2.78456 0.00007 0.00007 0.00019 0.00027 2.78483 R6 2.54513 0.00003 0.00000 -0.00005 -0.00007 2.54506 R7 2.05945 0.00000 -0.00002 -0.00008 -0.00010 2.05935 R8 2.78453 0.00013 -0.00002 0.00014 0.00013 2.78467 R9 2.05661 0.00000 -0.00001 -0.00002 -0.00003 2.05658 R10 2.80959 0.00025 0.00020 0.00040 0.00068 2.81027 R11 2.53800 -0.00006 0.00035 -0.00038 0.00007 2.53807 R12 2.53790 0.00017 0.00010 0.00017 0.00024 2.53814 R13 2.05214 0.00001 -0.00025 0.00021 -0.00004 2.05210 R14 2.03794 -0.00001 0.00009 -0.00006 0.00003 2.03797 R15 8.40004 -0.00004 0.00003 0.00400 0.00408 8.40412 R16 2.05159 -0.00012 -0.00015 0.00028 0.00004 2.05163 R17 2.03824 0.00007 0.00014 -0.00013 0.00001 2.03825 R18 4.32190 0.00003 0.00491 0.00069 0.00550 4.32740 R19 2.65859 0.00008 0.00061 -0.00092 -0.00036 2.65823 R20 2.65296 0.00000 0.00002 0.00002 0.00003 2.65299 A1 2.10587 0.00002 0.00012 0.00002 0.00016 2.10603 A2 2.12984 -0.00001 -0.00005 0.00006 0.00000 2.12984 A3 2.04748 -0.00001 -0.00007 -0.00008 -0.00016 2.04732 A4 2.12060 0.00001 0.00006 0.00021 0.00024 2.12084 A5 2.13210 0.00001 -0.00015 -0.00005 -0.00015 2.13195 A6 2.03048 -0.00002 0.00009 -0.00015 -0.00009 2.03038 A7 2.12073 0.00000 0.00013 0.00013 0.00024 2.12097 A8 2.13205 0.00000 -0.00025 0.00005 -0.00016 2.13189 A9 2.03040 0.00000 0.00011 -0.00018 -0.00008 2.03031 A10 2.10573 0.00003 0.00003 0.00011 0.00014 2.10588 A11 2.04761 -0.00001 -0.00003 -0.00012 -0.00015 2.04746 A12 2.12984 -0.00001 0.00000 0.00001 0.00001 2.12985 A13 2.04370 -0.00001 -0.00021 0.00008 -0.00011 2.04359 A14 2.09825 -0.00003 -0.00017 0.00025 -0.00005 2.09821 A15 2.14122 0.00004 0.00037 -0.00034 0.00015 2.14137 A16 2.04401 -0.00005 0.00013 -0.00023 -0.00003 2.04398 A17 2.09755 0.00010 0.00020 0.00044 0.00058 2.09814 A18 2.14159 -0.00005 -0.00033 -0.00020 -0.00055 2.14104 A19 2.15706 -0.00004 -0.00025 -0.00040 -0.00071 2.15635 A20 2.15713 -0.00008 -0.00017 -0.00186 -0.00190 2.15523 A21 2.05186 0.00004 -0.00048 0.00330 0.00309 2.05495 A22 1.96899 0.00013 0.00043 0.00226 0.00260 1.97158 A23 0.43324 -0.00004 0.00342 -0.00337 -0.00003 0.43322 A24 1.97918 0.00004 -0.00041 -0.00052 -0.00074 1.97844 A25 2.15660 -0.00011 0.00016 -0.00060 -0.00057 2.15603 A26 2.15500 0.00010 0.00008 0.00024 0.00039 2.15539 A27 1.97157 0.00001 -0.00024 0.00036 0.00019 1.97176 A28 2.62280 0.00014 -0.00221 0.00402 0.00194 2.62475 A29 0.51471 -0.00003 0.00438 0.00281 0.00699 0.52170 A30 2.49822 0.00011 0.00151 0.00759 0.00933 2.50755 A31 2.41936 0.00006 0.00078 0.00179 0.00206 2.42143 A32 2.33569 -0.00002 0.00177 0.00614 0.00828 2.34397 D1 3.14153 -0.00001 0.00011 -0.00013 0.00000 3.14152 D2 -0.00466 0.00000 0.00007 0.00003 0.00009 -0.00456 D3 0.00020 -0.00001 0.00013 -0.00008 0.00006 0.00027 D4 3.13721 0.00001 0.00009 0.00007 0.00015 3.13736 D5 -0.02537 0.00001 -0.00036 -0.00022 -0.00059 -0.02596 D6 3.11771 0.00000 -0.00059 -0.00016 -0.00075 3.11696 D7 3.11597 0.00000 -0.00038 -0.00026 -0.00065 3.11532 D8 -0.02414 0.00000 -0.00061 -0.00020 -0.00081 -0.02495 D9 0.05991 -0.00001 0.00091 0.00033 0.00125 0.06116 D10 -3.07637 -0.00002 0.00209 0.00051 0.00264 -3.07373 D11 -3.08605 0.00000 0.00086 0.00048 0.00134 -3.08471 D12 0.06085 -0.00001 0.00205 0.00066 0.00273 0.06358 D13 -3.13904 -0.00001 -0.00039 0.00014 -0.00023 -3.13928 D14 0.00099 0.00000 -0.00016 0.00008 -0.00007 0.00093 D15 -0.00390 0.00000 -0.00038 0.00002 -0.00036 -0.00426 D16 3.13614 0.00000 -0.00015 -0.00004 -0.00019 3.13594 D17 0.05919 -0.00001 0.00135 0.00033 0.00169 0.06088 D18 -3.07385 -0.00001 0.00089 0.00059 0.00151 -3.07234 D19 -3.08854 -0.00001 0.00136 0.00021 0.00157 -3.08697 D20 0.06161 0.00000 0.00090 0.00047 0.00139 0.06300 D21 -0.08408 0.00001 -0.00156 -0.00049 -0.00207 -0.08615 D22 3.04872 0.00001 -0.00109 -0.00075 -0.00188 3.04684 D23 3.05206 0.00002 -0.00277 -0.00067 -0.00349 3.04856 D24 -0.09833 0.00002 -0.00230 -0.00093 -0.00330 -0.10163 D25 3.13186 -0.00002 0.00244 -0.00031 0.00216 3.13402 D26 -0.01432 0.00003 -0.00026 0.00011 -0.00017 -0.01449 D27 2.64194 0.00001 -0.00140 0.00228 0.00078 2.64272 D28 -0.00411 -0.00003 0.00369 -0.00011 0.00362 -0.00049 D29 3.13290 0.00002 0.00099 0.00030 0.00129 3.13419 D30 -0.49403 0.00000 -0.00015 0.00247 0.00224 -0.49178 D31 3.13198 0.00005 0.00092 0.00029 0.00111 3.13309 D32 -0.00543 0.00002 0.00053 0.00015 0.00067 -0.00476 D33 -0.00056 0.00005 0.00043 0.00056 0.00091 0.00035 D34 -3.13797 0.00003 0.00005 0.00042 0.00047 -3.13750 D35 1.67584 -0.00007 -0.00245 -0.01124 -0.01343 1.66241 D36 -0.07857 0.00000 -0.00469 -0.00643 -0.01110 -0.08967 D37 -0.26120 0.00010 -0.00114 -0.00420 -0.00522 -0.26642 D38 -2.01561 0.00016 -0.00338 0.00061 -0.00289 -2.01850 D39 -1.90295 -0.00012 -0.00330 -0.00979 -0.01302 -1.91597 D40 2.62583 -0.00005 -0.00553 -0.00498 -0.01070 2.61513 D41 1.40172 0.00005 0.00388 0.00594 0.00986 1.41157 D42 -1.74367 0.00008 0.00423 0.00606 0.01026 -1.73341 D43 0.79186 -0.00009 -0.01251 -0.01259 -0.02496 0.76690 D44 -1.42921 -0.00006 0.00447 0.00037 0.00488 -1.42433 D45 0.61012 0.00007 0.00911 0.01458 0.02379 0.63391 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.038384 0.001800 NO RMS Displacement 0.005486 0.001200 NO Predicted change in Energy=-4.261511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147934 -1.370414 0.465325 2 6 0 -1.947359 -1.475943 1.066428 3 6 0 -2.502505 0.680972 -0.682777 4 6 0 -3.428464 -0.268211 -0.447218 5 1 0 -3.943915 -2.092932 0.635030 6 1 0 -1.722878 -2.293716 1.750720 7 1 0 -2.697887 1.511869 -1.360288 8 1 0 -4.408118 -0.249066 -0.920826 9 6 0 -0.865909 -0.502083 0.834546 10 6 0 -1.177824 0.661388 -0.037577 11 6 0 0.341487 -0.686989 1.393018 12 6 0 -0.313185 1.669371 -0.238476 13 1 0 1.177722 -0.008488 1.253081 14 1 0 0.579690 -1.522078 2.032494 15 1 0 0.672130 1.713726 0.215258 16 1 0 -0.526880 2.520954 -0.864985 17 16 0 3.879591 0.975243 -0.727598 18 8 0 2.876864 1.095858 0.251547 19 8 0 4.292185 1.625746 -1.901290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346789 0.000000 3 C 2.437807 2.831994 0.000000 4 C 1.458178 2.437912 1.346788 0.000000 5 H 1.088310 2.133780 3.392466 2.183244 0.000000 6 H 2.129674 1.089679 3.921543 3.441312 2.493609 7 H 3.441360 3.921641 1.089763 2.129818 4.304471 8 H 2.183323 3.392601 2.133776 1.088298 2.456830 9 C 2.469405 1.473671 2.525933 2.874771 3.470552 10 C 2.874450 2.525707 1.473583 2.469280 3.961053 11 C 3.674744 2.442934 3.777372 4.215967 4.573390 12 C 4.215617 3.777075 2.442838 3.674610 5.300956 13 H 4.602901 3.457513 4.215089 4.916851 5.563997 14 H 4.046505 2.705806 4.661122 4.877136 4.768835 15 H 4.916029 4.214285 3.457073 4.602372 5.997894 16 H 4.876719 4.660826 2.705887 4.046377 5.934148 17 S 7.504084 6.571163 6.389034 7.418387 8.513384 18 O 6.513554 5.527324 5.475646 6.488923 7.539129 19 O 8.362608 7.573621 6.967437 8.081449 9.385884 6 7 8 9 10 6 H 0.000000 7 H 5.011137 0.000000 8 H 4.304447 2.493774 0.000000 9 C 2.187172 3.497062 3.961388 0.000000 10 C 3.496818 2.187115 3.470425 1.487130 0.000000 11 C 2.640289 4.653329 5.301358 1.343089 2.484559 12 C 4.652977 2.640089 4.573234 2.484369 1.343127 13 H 3.726042 4.915438 5.998779 2.143650 2.768236 14 H 2.444717 5.608772 5.934719 2.136639 3.484476 15 H 4.914601 3.725602 5.563466 2.767470 2.143285 16 H 5.608331 2.444760 4.768662 3.484551 2.136894 17 S 6.943761 6.629591 8.379880 5.209851 5.113910 18 O 5.907145 5.817983 7.500282 4.111162 4.088135 19 O 8.054833 7.011901 8.953853 6.214369 5.858704 11 12 13 14 15 11 C 0.000000 12 C 2.939864 0.000000 13 H 1.085926 2.694950 0.000000 14 H 1.078445 4.017447 1.804461 0.000000 15 H 2.694416 1.085674 2.073336 3.712320 0.000000 16 H 4.017902 1.078597 3.713482 5.095683 1.804485 17 S 4.447269 4.277900 3.491549 4.974341 3.423761 18 O 3.302974 3.278026 2.260472 3.911824 2.289963 19 O 5.639966 4.896559 4.724474 6.258280 4.194319 16 17 18 19 16 H 0.000000 17 S 4.671732 0.000000 18 O 3.855258 1.406675 0.000000 19 O 5.009861 1.403902 2.630328 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862699 -0.448773 -0.530438 2 6 0 -2.850300 -1.292610 -0.253257 3 6 0 -2.511458 1.506538 0.011603 4 6 0 -3.683477 0.993226 -0.408779 5 1 0 -4.839776 -0.805091 -0.851025 6 1 0 -2.968951 -2.372376 -0.339440 7 1 0 -2.362786 2.581646 0.109702 8 1 0 -4.530298 1.625359 -0.668959 9 6 0 -1.524674 -0.812852 0.175992 10 6 0 -1.365492 0.652789 0.371216 11 6 0 -0.520036 -1.683495 0.367231 12 6 0 -0.241645 1.201138 0.861390 13 1 0 0.478560 -1.389179 0.676131 14 1 0 -0.622917 -2.748951 0.235848 15 1 0 0.630832 0.623377 1.150636 16 1 0 -0.113217 2.261449 1.011792 17 16 0 3.633132 -0.222455 -0.261067 18 8 0 2.552278 -0.492931 0.597613 19 8 0 4.392362 0.878840 -0.687283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3747151 0.3366918 0.3086593 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 310.0471150515 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001517 0.000128 -0.000059 Ang= 0.17 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) = -0.154821964252E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9995 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 -0.000050698 -0.000018636 0.000001555 2 6 0.000070862 0.000017978 -0.000016132 3 6 0.000026907 0.000013164 0.000034292 4 6 -0.000043147 -0.000012806 -0.000015455 5 1 -0.000004290 -0.000005529 0.000000405 6 1 -0.000000990 0.000000975 0.000006017 7 1 -0.000011002 0.000010646 -0.000007305 8 1 -0.000007032 0.000001092 -0.000006194 9 6 0.000064338 -0.000057648 -0.000098139 10 6 0.000085596 0.000060657 0.000049162 11 6 0.000044132 0.000061024 0.000392316 12 6 0.000058689 0.000162244 -0.000005994 13 1 -0.000129984 0.000079615 -0.000236359 14 1 0.000065949 -0.000040981 -0.000090939 15 1 -0.000165492 -0.000330204 0.000017895 16 1 0.000021002 0.000033540 -0.000035413 17 16 0.000111731 -0.000211637 -0.000194375 18 8 -0.000132813 0.000200426 0.000026825 19 8 -0.000003757 0.000036079 0.000177838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392316 RMS 0.000107010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154933 RMS 0.000046943 Search for a local minimum. Step number 22 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -7.01D-06 DEPred=-4.26D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 2.9598D+00 1.4726D-01 Trust test= 1.64D+00 RLast= 4.91D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00020 0.00071 0.00144 0.00344 0.00462 Eigenvalues --- 0.00765 0.00845 0.01006 0.01272 0.01525 Eigenvalues --- 0.01730 0.01838 0.01947 0.02070 0.02246 Eigenvalues --- 0.02292 0.02624 0.02882 0.03048 0.03139 Eigenvalues --- 0.04094 0.04561 0.06486 0.09062 0.10392 Eigenvalues --- 0.10880 0.10994 0.11039 0.12205 0.13422 Eigenvalues --- 0.14420 0.14616 0.15957 0.24830 0.26059 Eigenvalues --- 0.26090 0.26405 0.27314 0.27662 0.27906 Eigenvalues --- 0.27971 0.34835 0.38431 0.38781 0.41637 Eigenvalues --- 0.48280 0.55365 0.65680 0.71273 0.77052 Eigenvalues --- 0.83363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.35620695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69672 -0.27432 -0.36737 -0.14220 0.08717 Iteration 1 RMS(Cart)= 0.01822998 RMS(Int)= 0.00053065 Iteration 2 RMS(Cart)= 0.00049139 RMS(Int)= 0.00017565 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00017565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 0.00006 -0.00002 -0.00012 -0.00014 2.54492 R2 2.75556 0.00002 0.00030 -0.00014 0.00015 2.75571 R3 2.05661 0.00001 0.00000 0.00002 0.00002 2.05663 R4 2.05919 0.00000 -0.00011 -0.00009 -0.00019 2.05900 R5 2.78483 -0.00002 0.00026 0.00028 0.00055 2.78539 R6 2.54506 0.00005 -0.00004 -0.00018 -0.00023 2.54483 R7 2.05935 0.00001 -0.00011 -0.00004 -0.00015 2.05920 R8 2.78467 0.00002 0.00006 0.00006 0.00012 2.78479 R9 2.05658 0.00001 -0.00003 -0.00001 -0.00004 2.05654 R10 2.81027 0.00001 0.00075 0.00079 0.00169 2.81196 R11 2.53807 -0.00002 0.00071 0.00051 0.00133 2.53940 R12 2.53814 -0.00006 0.00037 -0.00060 -0.00019 2.53795 R13 2.05210 -0.00002 -0.00032 0.00006 -0.00026 2.05184 R14 2.03797 -0.00001 0.00019 -0.00012 0.00006 2.03803 R15 8.40412 -0.00008 0.00168 -0.05267 -0.05105 8.35308 R16 2.05163 -0.00014 -0.00019 -0.00084 -0.00113 2.05050 R17 2.03825 0.00004 0.00024 -0.00008 0.00016 2.03841 R18 4.32740 -0.00001 0.01398 0.00083 0.01474 4.34214 R19 2.65823 0.00015 0.00056 -0.00037 0.00023 2.65846 R20 2.65299 -0.00013 0.00013 0.00014 0.00026 2.65326 A1 2.10603 -0.00002 0.00032 0.00015 0.00049 2.10651 A2 2.12984 0.00001 -0.00009 -0.00003 -0.00014 2.12970 A3 2.04732 0.00001 -0.00023 -0.00011 -0.00035 2.04698 A4 2.12084 -0.00001 0.00032 -0.00011 0.00019 2.12103 A5 2.13195 0.00002 -0.00041 0.00032 -0.00004 2.13191 A6 2.03038 -0.00001 0.00008 -0.00021 -0.00014 2.03024 A7 2.12097 -0.00002 0.00041 0.00008 0.00048 2.12145 A8 2.13189 0.00002 -0.00056 0.00011 -0.00043 2.13146 A9 2.03031 0.00000 0.00015 -0.00019 -0.00005 2.03026 A10 2.10588 -0.00002 0.00016 -0.00004 0.00014 2.10601 A11 2.04746 0.00001 -0.00016 -0.00003 -0.00020 2.04726 A12 2.12985 0.00001 0.00000 0.00007 0.00006 2.12991 A13 2.04359 0.00000 -0.00038 -0.00050 -0.00089 2.04270 A14 2.09821 -0.00001 -0.00016 -0.00093 -0.00116 2.09705 A15 2.14137 0.00001 0.00052 0.00143 0.00202 2.14339 A16 2.04398 -0.00001 0.00020 0.00026 0.00048 2.04446 A17 2.09814 0.00001 0.00079 0.00040 0.00115 2.09929 A18 2.14104 0.00000 -0.00099 -0.00065 -0.00162 2.13942 A19 2.15635 -0.00004 -0.00031 -0.00044 -0.00101 2.15534 A20 2.15523 0.00004 -0.00201 0.00159 -0.00037 2.15486 A21 2.05495 0.00003 0.00437 0.00370 0.00838 2.06333 A22 1.97158 0.00000 0.00233 -0.00115 0.00133 1.97291 A23 0.43322 -0.00008 0.00010 0.01214 0.01219 0.44541 A24 1.97844 -0.00008 -0.00059 -0.01090 -0.01154 1.96690 A25 2.15603 -0.00008 -0.00011 -0.00215 -0.00247 2.15356 A26 2.15539 0.00006 0.00038 0.00103 0.00151 2.15690 A27 1.97176 0.00002 -0.00026 0.00112 0.00096 1.97272 A28 2.62475 0.00012 -0.00311 0.00371 0.00021 2.62495 A29 0.52170 -0.00003 0.00870 0.02394 0.03174 0.55345 A30 2.50755 0.00007 0.01174 0.00421 0.01633 2.52388 A31 2.42143 0.00003 0.00219 -0.00549 -0.00410 2.41733 A32 2.34397 0.00001 0.00898 0.00879 0.01828 2.36225 D1 3.14152 -0.00001 0.00033 -0.00016 0.00014 -3.14153 D2 -0.00456 0.00000 -0.00004 0.00034 0.00028 -0.00428 D3 0.00027 -0.00001 0.00038 -0.00016 0.00020 0.00046 D4 3.13736 0.00000 0.00000 0.00034 0.00035 3.13771 D5 -0.02596 0.00000 -0.00217 0.00116 -0.00099 -0.02695 D6 3.11696 0.00000 -0.00263 0.00121 -0.00141 3.11555 D7 3.11532 0.00000 -0.00222 0.00116 -0.00105 3.11426 D8 -0.02495 0.00000 -0.00268 0.00121 -0.00147 -0.02642 D9 0.06116 0.00000 0.00515 -0.00313 0.00199 0.06315 D10 -3.07373 -0.00003 0.00848 -0.00315 0.00527 -3.06847 D11 -3.08471 0.00001 0.00479 -0.00265 0.00213 -3.08258 D12 0.06358 -0.00002 0.00812 -0.00267 0.00541 0.06899 D13 -3.13928 0.00000 -0.00075 0.00021 -0.00057 -3.13985 D14 0.00093 0.00000 -0.00027 0.00015 -0.00013 0.00080 D15 -0.00426 0.00001 -0.00109 0.00030 -0.00079 -0.00505 D16 3.13594 0.00001 -0.00061 0.00024 -0.00035 3.13559 D17 0.06088 -0.00001 0.00618 -0.00306 0.00309 0.06397 D18 -3.07234 -0.00001 0.00562 -0.00389 0.00168 -3.07066 D19 -3.08697 -0.00001 0.00586 -0.00298 0.00288 -3.08409 D20 0.06300 0.00000 0.00530 -0.00380 0.00146 0.06446 D21 -0.08615 0.00001 -0.00793 0.00433 -0.00356 -0.08971 D22 3.04684 0.00001 -0.00735 0.00519 -0.00210 3.04475 D23 3.04856 0.00004 -0.01135 0.00434 -0.00694 3.04162 D24 -0.10163 0.00003 -0.01077 0.00520 -0.00548 -0.10711 D25 3.13402 -0.00007 0.00550 0.00114 0.00669 3.14071 D26 -0.01449 0.00006 -0.00142 0.00124 -0.00013 -0.01463 D27 2.64272 0.00000 0.00351 -0.01512 -0.01152 2.63121 D28 -0.00049 -0.00010 0.00903 0.00113 0.01018 0.00969 D29 3.13419 0.00003 0.00211 0.00123 0.00335 3.13754 D30 -0.49178 -0.00002 0.00703 -0.01513 -0.00804 -0.49982 D31 3.13309 0.00003 0.00186 -0.00009 0.00193 3.13502 D32 -0.00476 0.00001 0.00105 -0.00033 0.00076 -0.00400 D33 0.00035 0.00003 0.00127 -0.00097 0.00042 0.00077 D34 -3.13750 0.00001 0.00046 -0.00121 -0.00075 -3.13825 D35 1.66241 -0.00008 -0.01559 -0.01571 -0.03119 1.63122 D36 -0.08967 0.00001 -0.01073 -0.02231 -0.03317 -0.12284 D37 -0.26642 0.00006 -0.00515 -0.00384 -0.00896 -0.27538 D38 -2.01850 0.00015 -0.00028 -0.01044 -0.01093 -2.02944 D39 -1.91597 -0.00009 -0.01169 -0.02753 -0.03906 -1.95503 D40 2.61513 0.00000 -0.00683 -0.03413 -0.04103 2.57409 D41 1.41157 0.00004 0.01027 -0.00083 0.00937 1.42094 D42 -1.73341 0.00006 0.01100 -0.00061 0.01043 -1.72298 D43 0.76690 -0.00008 -0.02662 -0.04978 -0.07618 0.69072 D44 -1.42433 -0.00004 0.00537 0.01786 0.02386 -1.40047 D45 0.63391 0.00005 0.03014 0.04274 0.07297 0.70688 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.107592 0.001800 NO RMS Displacement 0.018350 0.001200 NO Predicted change in Energy=-1.016182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141994 -1.375697 0.462037 2 6 0 -1.940408 -1.476756 1.061717 3 6 0 -2.509899 0.683000 -0.680509 4 6 0 -3.429704 -0.272534 -0.447233 5 1 0 -3.934024 -2.102845 0.630520 6 1 0 -1.710879 -2.295239 1.743319 7 1 0 -2.710131 1.514437 -1.355809 8 1 0 -4.409548 -0.258438 -0.920573 9 6 0 -0.864148 -0.496250 0.831846 10 6 0 -1.185249 0.669856 -0.034931 11 6 0 0.346652 -0.681016 1.384653 12 6 0 -0.326455 1.683711 -0.230611 13 1 0 1.177444 0.005135 1.250785 14 1 0 0.589853 -1.519997 2.017172 15 1 0 0.657882 1.728652 0.223764 16 1 0 -0.543438 2.537791 -0.852717 17 16 0 3.875950 0.947343 -0.720383 18 8 0 2.874823 1.125241 0.251819 19 8 0 4.320086 1.568811 -1.898456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.437866 2.832705 0.000000 4 C 1.458258 2.438254 1.346665 0.000000 5 H 1.088320 2.133641 3.392324 2.183101 0.000000 6 H 2.129631 1.089577 3.922152 3.441542 2.493533 7 H 3.441503 3.922262 1.089684 2.129921 4.304433 8 H 2.183248 3.392702 2.133683 1.088275 2.456390 9 C 2.469569 1.473963 2.527122 2.875442 3.470708 10 C 2.874042 2.526033 1.473649 2.468941 3.960613 11 C 3.674841 2.442977 3.779592 4.217053 4.573238 12 C 4.215092 3.776706 2.443616 3.674776 5.300387 13 H 4.602865 3.457274 4.217332 4.917944 5.563758 14 H 4.045486 2.704993 4.662525 4.877120 4.767387 15 H 4.912517 4.210453 3.456289 4.600364 5.994282 16 H 4.878161 4.661885 2.708666 4.048812 5.935618 17 S 7.486399 6.548447 6.391442 7.411835 8.492601 18 O 6.519277 5.532881 5.482704 6.495345 7.544823 19 O 8.362099 7.565176 6.994051 8.096657 9.381210 6 7 8 9 10 6 H 0.000000 7 H 5.011659 0.000000 8 H 4.304380 2.494100 0.000000 9 C 2.187258 3.498050 3.961993 0.000000 10 C 3.497177 2.187076 3.470186 1.488023 0.000000 11 C 2.639658 4.655542 5.302271 1.343790 2.487327 12 C 4.652426 2.641333 4.573799 2.483980 1.343026 13 H 3.725147 4.917882 5.999895 2.143594 2.770783 14 H 2.443229 5.610231 5.934298 2.137095 3.486771 15 H 4.910374 3.726185 5.562093 2.763427 2.141286 16 H 5.608965 2.448451 4.771824 3.485113 2.137727 17 S 6.913525 6.640921 8.375169 5.192486 5.114937 18 O 5.912100 5.824745 7.506739 4.116500 4.095581 19 O 8.035294 7.051338 8.972268 6.212512 5.881289 11 12 13 14 15 11 C 0.000000 12 C 2.941782 0.000000 13 H 1.085789 2.697010 0.000000 14 H 1.078479 4.019439 1.805170 0.000000 15 H 2.692773 1.085079 2.072493 3.711423 0.000000 16 H 4.019801 1.078680 3.714902 5.097672 1.804630 17 S 4.420257 4.294452 3.472060 4.937652 3.443518 18 O 3.307193 3.285240 2.265760 3.915973 2.297764 19 O 5.623940 4.938143 4.715825 6.227962 4.235694 16 17 18 19 16 H 0.000000 17 S 4.698726 0.000000 18 O 3.860026 1.406798 0.000000 19 O 5.068171 1.404042 2.628540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853911 -0.469077 -0.538398 2 6 0 -2.835928 -1.302350 -0.250289 3 6 0 -2.524377 1.501972 0.000579 4 6 0 -3.688595 0.975299 -0.424530 5 1 0 -4.825930 -0.835943 -0.862478 6 1 0 -2.944447 -2.383519 -0.330750 7 1 0 -2.385621 2.578863 0.092581 8 1 0 -4.539263 1.597896 -0.694863 9 6 0 -1.516933 -0.808368 0.184226 10 6 0 -1.373730 0.660513 0.374206 11 6 0 -0.504577 -1.670008 0.380399 12 6 0 -0.258303 1.220187 0.870500 13 1 0 0.487853 -1.365873 0.699023 14 1 0 -0.597481 -2.736461 0.249382 15 1 0 0.615276 0.649024 1.167193 16 1 0 -0.138195 2.282004 1.017711 17 16 0 3.623441 -0.225979 -0.262189 18 8 0 2.559708 -0.451334 0.630429 19 8 0 4.401652 0.848917 -0.720796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3665491 0.3364586 0.3091401 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 309.9828457248 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006310 0.000156 -0.000985 Ang= 0.73 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) = -0.154893793912E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 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 -0.000133169 0.000005313 -0.000017299 2 6 0.000251633 0.000206122 -0.000096471 3 6 0.000272684 0.000063090 0.000218784 4 6 -0.000100497 -0.000137813 -0.000004771 5 1 -0.000014719 -0.000022773 0.000004024 6 1 -0.000005894 -0.000035799 0.000030315 7 1 -0.000021162 0.000040903 -0.000012584 8 1 -0.000027409 0.000005296 -0.000016775 9 6 0.000438203 -0.000259923 -0.000236973 10 6 0.000255056 -0.000415914 0.000412834 11 6 -0.000974692 0.000667936 0.000252293 12 6 -0.000115267 0.000063718 -0.000120865 13 1 -0.000038614 -0.000072607 -0.000391573 14 1 0.000073920 0.000018261 -0.000166505 15 1 0.000257290 -0.000081270 0.000118738 16 1 -0.000011850 -0.000046983 0.000016391 17 16 0.000043105 -0.000081087 -0.000223020 18 8 -0.000250579 0.000067597 0.000161134 19 8 0.000101962 0.000015933 0.000072322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974692 RMS 0.000227931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889556 RMS 0.000143453 Search for a local minimum. Step number 23 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -7.18D-06 DEPred=-1.02D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.9598D+00 4.5259D-01 Trust test= 7.07D-01 RLast= 1.51D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00023 0.00051 0.00161 0.00305 0.00473 Eigenvalues --- 0.00754 0.00807 0.00990 0.01324 0.01511 Eigenvalues --- 0.01755 0.01941 0.02001 0.02040 0.02249 Eigenvalues --- 0.02290 0.02673 0.02903 0.03050 0.03149 Eigenvalues --- 0.04160 0.04705 0.06559 0.09086 0.10402 Eigenvalues --- 0.10882 0.11010 0.11050 0.12297 0.13830 Eigenvalues --- 0.14417 0.14620 0.15963 0.24676 0.26065 Eigenvalues --- 0.26090 0.26491 0.27324 0.27680 0.27902 Eigenvalues --- 0.27972 0.35438 0.38461 0.39104 0.41943 Eigenvalues --- 0.48563 0.55113 0.65679 0.71223 0.77033 Eigenvalues --- 0.90773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.68375989D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57435 1.51376 -1.06075 -0.08410 0.05674 Iteration 1 RMS(Cart)= 0.01128623 RMS(Int)= 0.00009803 Iteration 2 RMS(Cart)= 0.00008783 RMS(Int)= 0.00005312 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54492 0.00008 -0.00005 0.00011 0.00006 2.54498 R2 2.75571 -0.00008 0.00014 0.00013 0.00027 2.75598 R3 2.05663 0.00003 -0.00003 0.00003 0.00000 2.05663 R4 2.05900 0.00004 -0.00001 -0.00001 -0.00002 2.05898 R5 2.78539 -0.00016 0.00002 -0.00022 -0.00020 2.78519 R6 2.54483 0.00015 0.00006 0.00015 0.00021 2.54504 R7 2.05920 0.00004 -0.00004 0.00004 0.00000 2.05921 R8 2.78479 -0.00014 0.00006 -0.00018 -0.00011 2.78468 R9 2.05654 0.00003 -0.00001 0.00001 -0.00001 2.05654 R10 2.81196 -0.00063 -0.00015 0.00020 0.00009 2.81204 R11 2.53940 -0.00089 -0.00053 -0.00007 -0.00059 2.53881 R12 2.53795 -0.00005 0.00033 0.00051 0.00085 2.53881 R13 2.05184 -0.00003 0.00009 0.00013 0.00022 2.05206 R14 2.03803 -0.00010 0.00000 -0.00014 -0.00013 2.03790 R15 8.35308 0.00005 0.02517 -0.01484 0.01032 8.36339 R16 2.05050 0.00004 0.00061 0.00040 0.00099 2.05149 R17 2.03841 -0.00004 -0.00006 -0.00008 -0.00014 2.03827 R18 4.34214 -0.00027 -0.00115 -0.00933 -0.01049 4.33165 R19 2.65846 0.00014 -0.00048 0.00067 0.00021 2.65868 R20 2.65326 -0.00002 -0.00004 0.00009 0.00005 2.65330 A1 2.10651 -0.00014 -0.00003 0.00007 0.00004 2.10655 A2 2.12970 0.00006 0.00005 -0.00006 -0.00001 2.12969 A3 2.04698 0.00007 -0.00002 -0.00001 -0.00003 2.04694 A4 2.12103 -0.00004 0.00022 -0.00002 0.00020 2.12122 A5 2.13191 0.00005 -0.00022 -0.00020 -0.00041 2.13150 A6 2.03024 -0.00001 0.00000 0.00022 0.00021 2.03045 A7 2.12145 -0.00005 0.00008 0.00002 0.00010 2.12154 A8 2.13146 0.00008 -0.00004 -0.00010 -0.00013 2.13133 A9 2.03026 -0.00003 -0.00004 0.00008 0.00004 2.03030 A10 2.10601 -0.00011 0.00011 0.00004 0.00015 2.10617 A11 2.04726 0.00006 -0.00008 0.00000 -0.00009 2.04717 A12 2.12991 0.00005 -0.00003 -0.00004 -0.00007 2.12985 A13 2.04270 0.00012 0.00036 0.00021 0.00056 2.04326 A14 2.09705 0.00002 0.00073 0.00095 0.00166 2.09871 A15 2.14339 -0.00015 -0.00109 -0.00115 -0.00222 2.14117 A16 2.04446 -0.00002 -0.00020 0.00000 -0.00019 2.04426 A17 2.09929 -0.00010 0.00032 0.00062 0.00093 2.10022 A18 2.13942 0.00012 -0.00012 -0.00062 -0.00073 2.13869 A19 2.15534 0.00017 0.00009 -0.00081 -0.00068 2.15466 A20 2.15486 -0.00009 -0.00218 0.00179 -0.00039 2.15447 A21 2.06333 0.00026 -0.00002 0.00729 0.00731 2.07064 A22 1.97291 -0.00008 0.00211 -0.00098 0.00107 1.97399 A23 0.44541 -0.00020 -0.00392 -0.00305 -0.00695 0.43846 A24 1.96690 -0.00020 0.00376 -0.00821 -0.00441 1.96249 A25 2.15356 -0.00006 0.00031 -0.00161 -0.00132 2.15224 A26 2.15690 0.00001 -0.00016 0.00078 0.00063 2.15753 A27 1.97272 0.00006 -0.00015 0.00083 0.00070 1.97342 A28 2.62495 -0.00005 0.00218 0.00714 0.00910 2.63406 A29 0.55345 -0.00006 -0.00538 0.00287 -0.00283 0.55062 A30 2.52388 0.00012 0.00212 0.01681 0.01898 2.54286 A31 2.41733 0.00013 0.00330 0.00260 0.00572 2.42305 A32 2.36225 0.00021 0.00209 0.01033 0.01244 2.37469 D1 -3.14153 -0.00002 -0.00007 -0.00046 -0.00054 3.14112 D2 -0.00428 -0.00001 -0.00001 -0.00011 -0.00011 -0.00440 D3 0.00046 -0.00001 -0.00002 -0.00029 -0.00031 0.00016 D4 3.13771 0.00000 0.00005 0.00006 0.00012 3.13783 D5 -0.02695 -0.00001 0.00000 0.00006 0.00007 -0.02688 D6 3.11555 0.00001 0.00000 0.00009 0.00009 3.11564 D7 3.11426 -0.00001 -0.00005 -0.00010 -0.00015 3.11411 D8 -0.02642 0.00001 -0.00005 -0.00007 -0.00013 -0.02655 D9 0.06315 0.00002 0.00005 -0.00010 -0.00006 0.06309 D10 -3.06847 -0.00005 0.00019 -0.00061 -0.00045 -3.06892 D11 -3.08258 0.00002 0.00011 0.00024 0.00034 -3.08223 D12 0.06899 -0.00004 0.00025 -0.00028 -0.00005 0.06894 D13 -3.13985 0.00003 -0.00002 0.00010 0.00007 -3.13978 D14 0.00080 0.00001 -0.00002 0.00007 0.00004 0.00084 D15 -0.00505 0.00003 -0.00002 0.00019 0.00018 -0.00488 D16 3.13559 0.00001 -0.00002 0.00016 0.00015 3.13574 D17 0.06397 -0.00002 0.00004 -0.00040 -0.00038 0.06359 D18 -3.07066 0.00002 0.00043 -0.00095 -0.00055 -3.07121 D19 -3.08409 -0.00002 0.00004 -0.00031 -0.00027 -3.08436 D20 0.06446 0.00002 0.00044 -0.00086 -0.00045 0.06402 D21 -0.08971 0.00000 -0.00006 0.00032 0.00028 -0.08943 D22 3.04475 -0.00004 -0.00046 0.00089 0.00047 3.04521 D23 3.04162 0.00007 -0.00020 0.00086 0.00071 3.04233 D24 -0.10711 0.00003 -0.00060 0.00144 0.00089 -0.10621 D25 3.14071 -0.00020 -0.00019 0.00013 -0.00006 3.14065 D26 -0.01463 0.00008 -0.00042 0.00092 0.00051 -0.01412 D27 2.63121 -0.00005 0.00447 0.00084 0.00541 2.63662 D28 0.00969 -0.00027 -0.00004 -0.00042 -0.00049 0.00920 D29 3.13754 0.00001 -0.00027 0.00037 0.00007 3.13761 D30 -0.49982 -0.00012 0.00462 0.00029 0.00498 -0.49484 D31 3.13502 -0.00005 0.00055 0.00102 0.00166 3.13668 D32 -0.00400 -0.00003 0.00053 0.00015 0.00070 -0.00330 D33 0.00077 -0.00001 0.00097 0.00043 0.00148 0.00225 D34 -3.13825 0.00001 0.00095 -0.00044 0.00052 -3.13773 D35 1.63122 0.00007 -0.00146 -0.01913 -0.02062 1.61060 D36 -0.12284 0.00001 0.00128 -0.00485 -0.00364 -0.12647 D37 -0.27538 0.00017 -0.00219 -0.00293 -0.00509 -0.28046 D38 -2.02944 0.00011 0.00055 0.01135 0.01190 -2.01754 D39 -1.95503 -0.00003 0.00144 -0.01700 -0.01556 -1.97059 D40 2.57409 -0.00008 0.00418 -0.00272 0.00143 2.57552 D41 1.42094 0.00000 0.00801 0.00163 0.00960 1.43054 D42 -1.72298 -0.00002 0.00803 0.00241 0.01047 -1.71251 D43 0.69072 0.00002 0.00220 -0.01109 -0.00886 0.68186 D44 -1.40047 0.00004 -0.00435 -0.00515 -0.00935 -1.40982 D45 0.70688 0.00010 -0.00574 0.02523 0.01953 0.72642 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.076781 0.001800 NO RMS Displacement 0.011306 0.001200 NO Predicted change in Energy=-8.319433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146523 -1.375468 0.467569 2 6 0 -1.942970 -1.477796 1.063151 3 6 0 -2.516001 0.682308 -0.678198 4 6 0 -3.436102 -0.272176 -0.441179 5 1 0 -3.938921 -2.101479 0.639204 6 1 0 -1.712067 -2.295967 1.744646 7 1 0 -2.717666 1.513755 -1.353060 8 1 0 -4.417617 -0.257109 -0.911005 9 6 0 -0.866697 -0.498530 0.828768 10 6 0 -1.189070 0.667668 -0.037494 11 6 0 0.346233 -0.681939 1.376584 12 6 0 -0.328364 1.679870 -0.236411 13 1 0 1.175819 0.004871 1.237774 14 1 0 0.592206 -1.520261 2.008786 15 1 0 0.658336 1.720832 0.214446 16 1 0 -0.545062 2.534687 -0.857476 17 16 0 3.887405 0.953688 -0.714303 18 8 0 2.873158 1.130999 0.244478 19 8 0 4.360716 1.577253 -1.879871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.438192 2.833144 0.000000 4 C 1.458401 2.438436 1.346775 0.000000 5 H 1.088322 2.133666 3.392597 2.183210 0.000000 6 H 2.129767 1.089567 3.922576 3.441782 2.493734 7 H 3.441834 3.922704 1.089685 2.130077 4.304707 8 H 2.183317 3.392822 2.133740 1.088272 2.456419 9 C 2.469229 1.473859 2.526960 2.875038 3.470438 10 C 2.874216 2.526420 1.473588 2.468891 3.960780 11 C 3.675137 2.443784 3.778317 4.216423 4.573988 12 C 4.215768 3.777125 2.444598 3.675656 5.301078 13 H 4.602303 3.457693 4.214191 4.915837 5.563772 14 H 4.046530 2.706131 4.661774 4.877224 4.769139 15 H 4.912036 4.209313 3.457132 4.600690 5.993768 16 H 4.879821 4.662936 2.710729 4.050912 5.937370 17 S 7.503194 6.562372 6.409255 7.430416 8.509841 18 O 6.524470 5.538152 5.485953 6.499676 7.550440 19 O 8.401648 7.598103 7.038053 8.141290 9.421401 6 7 8 9 10 6 H 0.000000 7 H 5.012086 0.000000 8 H 4.304582 2.494235 0.000000 9 C 2.187296 3.497964 3.961581 0.000000 10 C 3.497525 2.187050 3.470123 1.488069 0.000000 11 C 2.641430 4.653977 5.301680 1.343480 2.485600 12 C 4.652580 2.642586 4.574818 2.483915 1.343479 13 H 3.727017 4.914100 5.997700 2.143028 2.767364 14 H 2.445641 5.609146 5.934565 2.136534 3.485289 15 H 4.908665 3.727914 5.562750 2.762007 2.141386 16 H 5.609649 2.451145 4.774272 3.485294 2.138428 17 S 6.925371 6.659478 8.395124 5.204948 5.129373 18 O 5.917676 5.827173 7.511151 4.121077 4.098277 19 O 8.063353 7.098243 9.020129 6.242712 5.917924 11 12 13 14 15 11 C 0.000000 12 C 2.938533 0.000000 13 H 1.085904 2.690987 0.000000 14 H 1.078410 4.016118 1.805849 0.000000 15 H 2.687244 1.085600 2.063859 3.705228 0.000000 16 H 4.016480 1.078606 3.708298 5.094256 1.805421 17 S 4.425718 4.304466 3.473263 4.939026 3.446443 18 O 3.309646 3.283635 2.266222 3.917232 2.292213 19 O 5.641323 4.969806 4.726063 6.238423 4.256101 16 17 18 19 16 H 0.000000 17 S 4.708165 0.000000 18 O 3.856017 1.406911 0.000000 19 O 5.101827 1.404068 2.631508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862540 -0.475495 -0.530929 2 6 0 -2.841543 -1.305390 -0.243586 3 6 0 -2.535247 1.501043 -0.005220 4 6 0 -3.700010 0.969833 -0.423484 5 1 0 -4.835097 -0.845805 -0.849439 6 1 0 -2.947936 -2.387142 -0.318765 7 1 0 -2.398629 2.578609 0.081963 8 1 0 -4.553230 1.589357 -0.692818 9 6 0 -1.522166 -0.806249 0.183452 10 6 0 -1.381150 0.663729 0.366840 11 6 0 -0.505853 -1.662617 0.380127 12 6 0 -0.263853 1.227008 0.856023 13 1 0 0.486422 -1.352154 0.693482 14 1 0 -0.595224 -2.729926 0.254305 15 1 0 0.612127 0.656798 1.149358 16 1 0 -0.144106 2.289325 0.999323 17 16 0 3.631557 -0.226740 -0.257898 18 8 0 2.558193 -0.436110 0.627230 19 8 0 4.434924 0.830809 -0.713528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3858930 0.3344211 0.3073934 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 309.8329874332 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002648 0.000272 0.000014 Ang= 0.31 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) = -0.154992019280E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9995 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 -0.000126400 0.000082318 -0.000053046 2 6 0.000244339 0.000249520 -0.000111173 3 6 0.000247507 0.000034088 0.000263107 4 6 -0.000002701 -0.000126059 0.000022105 5 1 -0.000011440 -0.000017821 -0.000003669 6 1 0.000006816 -0.000034283 0.000010149 7 1 -0.000024834 0.000030427 -0.000004783 8 1 -0.000021234 0.000004013 -0.000013997 9 6 0.000213295 -0.000010549 -0.000449539 10 6 0.000449426 -0.000002872 0.000268077 11 6 -0.000687930 0.000391090 0.000471264 12 6 -0.000359555 -0.000391099 -0.000041458 13 1 -0.000009974 -0.000136976 -0.000319829 14 1 0.000150975 0.000017186 -0.000122920 15 1 0.000057714 0.000011948 0.000030847 16 1 -0.000027301 -0.000093314 0.000040310 17 16 0.000013609 -0.000086682 -0.000160233 18 8 0.000033039 0.000124304 -0.000224849 19 8 -0.000145351 -0.000045240 0.000399639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687930 RMS 0.000206217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592388 RMS 0.000130660 Search for a local minimum. Step number 24 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -9.82D-06 DEPred=-8.32D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 2.9598D+00 1.5459D-01 Trust test= 1.18D+00 RLast= 5.15D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00025 0.00060 0.00169 0.00217 0.00474 Eigenvalues --- 0.00725 0.00783 0.00984 0.01317 0.01593 Eigenvalues --- 0.01743 0.01953 0.02042 0.02112 0.02260 Eigenvalues --- 0.02294 0.02818 0.03028 0.03094 0.03282 Eigenvalues --- 0.04186 0.04328 0.06333 0.09148 0.10396 Eigenvalues --- 0.10882 0.11004 0.11043 0.12744 0.13692 Eigenvalues --- 0.14370 0.14619 0.15978 0.24822 0.26065 Eigenvalues --- 0.26090 0.26504 0.27343 0.27681 0.27945 Eigenvalues --- 0.27978 0.35291 0.38902 0.39152 0.42130 Eigenvalues --- 0.48951 0.62583 0.65681 0.71094 0.83892 Eigenvalues --- 0.88421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.22053195D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33224 -0.45400 -1.23168 -0.01783 0.37127 Iteration 1 RMS(Cart)= 0.03780431 RMS(Int)= 0.00176104 Iteration 2 RMS(Cart)= 0.00181433 RMS(Int)= 0.00036242 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00036237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00006 -0.00007 0.00001 -0.00007 2.54491 R2 2.75598 -0.00018 0.00025 -0.00018 0.00004 2.75602 R3 2.05663 0.00002 0.00001 0.00001 0.00002 2.05665 R4 2.05898 0.00003 -0.00015 0.00011 -0.00004 2.05895 R5 2.78519 -0.00022 0.00012 -0.00025 -0.00011 2.78508 R6 2.54504 0.00002 0.00004 -0.00004 -0.00001 2.54503 R7 2.05921 0.00003 -0.00007 0.00004 -0.00002 2.05918 R8 2.78468 -0.00021 -0.00004 -0.00007 -0.00009 2.78459 R9 2.05654 0.00003 -0.00003 0.00002 -0.00001 2.05652 R10 2.81204 -0.00056 0.00156 -0.00084 0.00104 2.81309 R11 2.53881 -0.00049 0.00006 -0.00039 -0.00017 2.53864 R12 2.53881 -0.00059 0.00081 -0.00055 0.00041 2.53922 R13 2.05206 -0.00005 0.00026 -0.00007 0.00019 2.05225 R14 2.03790 -0.00005 -0.00028 -0.00013 -0.00041 2.03749 R15 8.36339 -0.00004 -0.03196 -0.01834 -0.05050 8.31290 R16 2.05149 -0.00003 0.00034 0.00068 0.00089 2.05238 R17 2.03827 -0.00009 -0.00024 -0.00008 -0.00032 2.03795 R18 4.33165 -0.00011 -0.01388 -0.00699 -0.02090 4.31075 R19 2.65868 -0.00022 0.00004 -0.00034 -0.00011 2.65856 R20 2.65330 -0.00040 0.00015 -0.00018 -0.00003 2.65328 A1 2.10655 -0.00011 0.00031 -0.00010 0.00022 2.10678 A2 2.12969 0.00006 -0.00007 0.00004 -0.00005 2.12964 A3 2.04694 0.00006 -0.00024 0.00007 -0.00018 2.04677 A4 2.12122 -0.00004 0.00018 0.00007 0.00022 2.12144 A5 2.13150 0.00006 -0.00020 0.00001 -0.00013 2.13138 A6 2.03045 -0.00003 0.00003 -0.00008 -0.00009 2.03036 A7 2.12154 -0.00005 0.00027 -0.00019 0.00004 2.12158 A8 2.13133 0.00008 -0.00011 0.00014 0.00009 2.13142 A9 2.03030 -0.00003 -0.00016 0.00005 -0.00013 2.03017 A10 2.10617 -0.00010 0.00023 -0.00006 0.00019 2.10635 A11 2.04717 0.00005 -0.00021 0.00007 -0.00014 2.04703 A12 2.12985 0.00004 -0.00003 -0.00001 -0.00005 2.12980 A13 2.04326 0.00005 0.00008 0.00036 0.00040 2.04366 A14 2.09871 -0.00001 0.00089 0.00034 0.00104 2.09975 A15 2.14117 -0.00005 -0.00099 -0.00069 -0.00142 2.13975 A16 2.04426 0.00001 0.00003 -0.00001 -0.00003 2.04423 A17 2.10022 -0.00018 0.00171 -0.00032 0.00119 2.10141 A18 2.13869 0.00017 -0.00173 0.00033 -0.00115 2.13753 A19 2.15466 -0.00002 -0.00230 0.00011 -0.00226 2.15241 A20 2.15447 0.00010 0.00059 -0.00064 -0.00006 2.15441 A21 2.07064 0.00001 0.01202 0.01281 0.02513 2.09577 A22 1.97399 -0.00007 0.00167 0.00053 0.00233 1.97631 A23 0.43846 -0.00017 0.00461 -0.00636 -0.00148 0.43697 A24 1.96249 -0.00013 -0.01558 -0.01020 -0.02578 1.93671 A25 2.15224 0.00003 -0.00445 0.00157 -0.00302 2.14921 A26 2.15753 -0.00007 0.00220 -0.00079 0.00148 2.15901 A27 1.97342 0.00004 0.00225 -0.00078 0.00154 1.97497 A28 2.63406 -0.00003 0.01766 0.01540 0.03222 2.66628 A29 0.55062 -0.00002 0.01944 0.01151 0.02914 0.57976 A30 2.54286 -0.00002 0.03153 0.02334 0.05583 2.59868 A31 2.42305 -0.00004 0.00419 -0.00211 0.00048 2.42353 A32 2.37469 0.00015 0.02490 0.02002 0.04596 2.42065 D1 3.14112 -0.00001 -0.00099 0.00053 -0.00053 3.14059 D2 -0.00440 -0.00001 0.00035 0.00013 0.00047 -0.00392 D3 0.00016 -0.00001 -0.00062 0.00036 -0.00030 -0.00015 D4 3.13783 0.00000 0.00071 -0.00004 0.00071 3.13853 D5 -0.02688 0.00000 0.00175 0.00132 0.00313 -0.02375 D6 3.11564 0.00001 0.00168 0.00141 0.00310 3.11875 D7 3.11411 0.00000 0.00140 0.00149 0.00291 3.11702 D8 -0.02655 0.00001 0.00133 0.00158 0.00288 -0.02367 D9 0.06309 0.00000 -0.00439 -0.00300 -0.00748 0.05561 D10 -3.06892 -0.00006 -0.00475 -0.00455 -0.00947 -3.07839 D11 -3.08223 0.00000 -0.00312 -0.00338 -0.00652 -3.08875 D12 0.06894 -0.00005 -0.00348 -0.00493 -0.00851 0.06043 D13 -3.13978 0.00001 0.00000 0.00013 0.00005 -3.13973 D14 0.00084 0.00000 0.00007 0.00004 0.00008 0.00092 D15 -0.00488 0.00003 0.00045 0.00033 0.00077 -0.00411 D16 3.13574 0.00002 0.00053 0.00024 0.00080 3.13654 D17 0.06359 -0.00004 -0.00449 -0.00321 -0.00778 0.05581 D18 -3.07121 -0.00001 -0.00599 -0.00291 -0.00908 -3.08030 D19 -3.08436 -0.00002 -0.00406 -0.00303 -0.00710 -3.09146 D20 0.06402 0.00000 -0.00555 -0.00273 -0.00840 0.05562 D21 -0.08943 0.00003 0.00621 0.00439 0.01073 -0.07870 D22 3.04521 0.00000 0.00776 0.00408 0.01207 3.05728 D23 3.04233 0.00009 0.00659 0.00598 0.01279 3.05512 D24 -0.10621 0.00006 0.00814 0.00568 0.01413 -0.09209 D25 3.14065 -0.00018 0.00191 -0.00194 -0.00010 3.14055 D26 -0.01412 0.00010 0.00248 -0.00135 0.00130 -0.01282 D27 2.63662 0.00001 -0.00848 0.00086 -0.00705 2.62957 D28 0.00920 -0.00025 0.00153 -0.00359 -0.00222 0.00698 D29 3.13761 0.00004 0.00210 -0.00299 -0.00082 3.13679 D30 -0.49484 -0.00005 -0.00886 -0.00078 -0.00916 -0.50400 D31 3.13668 -0.00005 0.00331 -0.00120 0.00258 3.13926 D32 -0.00330 -0.00003 0.00125 -0.00006 0.00132 -0.00198 D33 0.00225 -0.00002 0.00172 -0.00089 0.00120 0.00346 D34 -3.13773 0.00000 -0.00034 0.00025 -0.00005 -3.13778 D35 1.61060 -0.00005 -0.04204 -0.04050 -0.08240 1.52820 D36 -0.12647 0.00004 -0.02927 -0.01687 -0.04645 -0.17293 D37 -0.28046 0.00001 -0.01036 -0.01514 -0.02532 -0.30579 D38 -2.01754 0.00010 0.00241 0.00849 0.01062 -2.00692 D39 -1.97059 -0.00007 -0.04847 -0.03677 -0.08487 -2.05545 D40 2.57552 0.00002 -0.03571 -0.01314 -0.04892 2.52660 D41 1.43054 -0.00001 0.01497 -0.00465 0.01021 1.44075 D42 -1.71251 -0.00003 0.01684 -0.00569 0.01135 -1.70116 D43 0.68186 0.00001 -0.06533 -0.02229 -0.08725 0.59461 D44 -1.40982 0.00007 0.00809 -0.00292 0.00645 -1.40337 D45 0.72642 0.00008 0.07090 0.04855 0.11940 0.84582 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.224953 0.001800 NO RMS Displacement 0.038637 0.001200 NO Predicted change in Energy=-1.644228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146056 -1.383721 0.473383 2 6 0 -1.934348 -1.484535 1.052373 3 6 0 -2.542351 0.687640 -0.662613 4 6 0 -3.454378 -0.273254 -0.420369 5 1 0 -3.931771 -2.116275 0.647992 6 1 0 -1.689623 -2.307710 1.722902 7 1 0 -2.758142 1.524421 -1.326404 8 1 0 -4.443084 -0.258330 -0.874854 9 6 0 -0.867540 -0.495882 0.814504 10 6 0 -1.205275 0.672791 -0.043478 11 6 0 0.350757 -0.670331 1.353037 12 6 0 -0.347278 1.685286 -0.253739 13 1 0 1.171895 0.025685 1.209163 14 1 0 0.608850 -1.508972 1.979586 15 1 0 0.647102 1.721014 0.181556 16 1 0 -0.572283 2.542486 -0.868238 17 16 0 3.909047 0.930672 -0.678347 18 8 0 2.861534 1.175347 0.228340 19 8 0 4.479757 1.518873 -1.818382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.438337 2.833582 0.000000 4 C 1.458421 2.438577 1.346771 0.000000 5 H 1.088334 2.133617 3.392656 2.183123 0.000000 6 H 2.129847 1.089549 3.923002 3.441944 2.493854 7 H 3.441948 3.923141 1.089673 2.130089 4.304685 8 H 2.183238 3.392866 2.133704 1.088265 2.456106 9 C 2.469060 1.473803 2.527368 2.875100 3.470290 10 C 2.874547 2.527151 1.473540 2.468908 3.961162 11 C 3.675652 2.444387 3.778492 4.216834 4.574701 12 C 4.216714 3.777894 2.445572 3.676644 5.302224 13 H 4.601358 3.457468 4.211573 4.913973 5.563300 14 H 4.047673 2.707061 4.662230 4.878176 4.770661 15 H 4.910458 4.206869 3.457325 4.600169 5.992364 16 H 4.882557 4.664854 2.713651 4.054066 5.940468 17 S 7.513813 6.555446 6.455993 7.465656 8.515955 18 O 6.534525 5.545672 5.498511 6.512297 7.560415 19 O 8.475274 7.642148 7.164966 8.253281 9.489526 6 7 8 9 10 6 H 0.000000 7 H 5.012507 0.000000 8 H 4.304630 2.494219 0.000000 9 C 2.187173 3.498498 3.961676 0.000000 10 C 3.498296 2.186908 3.470098 1.488622 0.000000 11 C 2.642151 4.654202 5.302278 1.343390 2.485049 12 C 4.653280 2.643625 4.575922 2.483810 1.343695 13 H 3.727860 4.911263 5.995980 2.141747 2.763837 14 H 2.446803 5.609606 5.935821 2.136234 3.484815 15 H 4.905777 3.729381 5.562716 2.758513 2.140260 16 H 5.611315 2.454455 4.777836 3.485754 2.139314 17 S 6.899146 6.724874 8.438628 5.203792 5.160025 18 O 5.922704 5.841219 7.525285 4.128267 4.106749 19 O 8.077417 7.254602 9.146900 6.291654 6.015457 11 12 13 14 15 11 C 0.000000 12 C 2.935629 0.000000 13 H 1.086004 2.683700 0.000000 14 H 1.078191 4.013130 1.807137 0.000000 15 H 2.679313 1.086071 2.050737 3.696916 0.000000 16 H 4.013510 1.078437 3.700276 5.091119 1.806595 17 S 4.398995 4.343505 3.445824 4.889557 3.464731 18 O 3.312925 3.284648 2.266852 3.917527 2.281151 19 O 5.647933 5.077013 4.726266 6.210984 4.327800 16 17 18 19 16 H 0.000000 17 S 4.766165 0.000000 18 O 3.855211 1.406852 0.000000 19 O 5.241533 1.404054 2.631677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866236 -0.523139 -0.522179 2 6 0 -2.826943 -1.326735 -0.225982 3 6 0 -2.580791 1.489238 -0.028768 4 6 0 -3.735352 0.926730 -0.434188 5 1 0 -4.831094 -0.918754 -0.833642 6 1 0 -2.909794 -2.411461 -0.286158 7 1 0 -2.467902 2.570614 0.043824 8 1 0 -4.603480 1.523511 -0.707182 9 6 0 -1.518315 -0.793270 0.192351 10 6 0 -1.406114 0.683006 0.347322 11 6 0 -0.485341 -1.624336 0.409127 12 6 0 -0.294817 1.277003 0.813909 13 1 0 0.499111 -1.284750 0.717252 14 1 0 -0.552547 -2.695392 0.305127 15 1 0 0.594734 0.726553 1.105890 16 1 0 -0.193168 2.343521 0.937338 17 16 0 3.636931 -0.235015 -0.244956 18 8 0 2.559157 -0.340978 0.653046 19 8 0 4.510428 0.747905 -0.737134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4245939 0.3303829 0.3045615 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 309.5455534699 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.016318 0.000699 -0.001634 Ang= 1.88 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) = -0.155215428659E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9995 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 -0.000165596 0.000100141 -0.000075169 2 6 0.000333064 0.000318758 -0.000096962 3 6 0.000362833 0.000084570 0.000310152 4 6 -0.000002821 -0.000145222 0.000028878 5 1 -0.000014856 -0.000029288 -0.000002325 6 1 -0.000000767 -0.000045574 -0.000000196 7 1 -0.000028477 0.000038513 -0.000014088 8 1 -0.000026819 0.000008170 -0.000018068 9 6 -0.000050002 0.000339623 -0.000612372 10 6 0.000514517 -0.000083629 0.000265986 11 6 -0.000605859 0.000277758 0.000334285 12 6 -0.000488260 -0.000817836 0.000056452 13 1 0.000023950 -0.000211891 -0.000112908 14 1 0.000225540 0.000027106 -0.000067134 15 1 0.000058800 0.000289607 -0.000059934 16 1 -0.000045449 -0.000108671 0.000066210 17 16 0.000091033 -0.000023389 -0.000220283 18 8 0.000013349 0.000029237 -0.000190428 19 8 -0.000194179 -0.000047983 0.000407906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817836 RMS 0.000242610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865152 RMS 0.000158205 Search for a local minimum. Step number 25 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -2.23D-05 DEPred=-1.64D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.9598D+00 6.9851D-01 Trust test= 1.36D+00 RLast= 2.33D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00025 0.00051 0.00162 0.00186 0.00478 Eigenvalues --- 0.00735 0.00782 0.00985 0.01313 0.01635 Eigenvalues --- 0.01773 0.01951 0.02038 0.02158 0.02259 Eigenvalues --- 0.02290 0.02827 0.03035 0.03120 0.03435 Eigenvalues --- 0.04009 0.04289 0.06299 0.09163 0.10399 Eigenvalues --- 0.10882 0.11003 0.11053 0.12833 0.13681 Eigenvalues --- 0.14360 0.14621 0.16026 0.24827 0.26081 Eigenvalues --- 0.26093 0.26544 0.27382 0.27685 0.27968 Eigenvalues --- 0.27997 0.35718 0.38910 0.39509 0.42467 Eigenvalues --- 0.48857 0.62563 0.65695 0.71113 0.86754 Eigenvalues --- 0.88341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.74153858D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11414 -1.35135 -0.25512 0.31097 0.18136 Iteration 1 RMS(Cart)= 0.04924712 RMS(Int)= 0.00174595 Iteration 2 RMS(Cart)= 0.00177080 RMS(Int)= 0.00027092 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00027086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54491 0.00010 0.00000 0.00009 0.00010 2.54502 R2 2.75602 -0.00020 -0.00012 -0.00001 -0.00011 2.75591 R3 2.05665 0.00003 0.00002 0.00000 0.00002 2.05667 R4 2.05895 0.00003 0.00008 0.00001 0.00008 2.05903 R5 2.78508 -0.00028 -0.00039 0.00005 -0.00035 2.78473 R6 2.54503 0.00002 0.00007 0.00001 0.00010 2.54513 R7 2.05918 0.00004 0.00007 0.00004 0.00010 2.05929 R8 2.78459 -0.00031 -0.00016 -0.00002 -0.00019 2.78440 R9 2.05652 0.00003 0.00001 -0.00001 0.00001 2.05653 R10 2.81309 -0.00081 0.00019 -0.00111 -0.00084 2.81225 R11 2.53864 -0.00027 -0.00072 0.00007 -0.00061 2.53803 R12 2.53922 -0.00087 0.00030 -0.00053 -0.00016 2.53905 R13 2.05225 -0.00010 0.00029 -0.00034 -0.00005 2.05220 R14 2.03749 -0.00001 -0.00047 0.00016 -0.00031 2.03717 R15 8.31290 0.00000 -0.03432 0.00437 -0.03008 8.28282 R16 2.05238 -0.00005 0.00131 -0.00022 0.00105 2.05343 R17 2.03795 -0.00011 -0.00040 0.00023 -0.00017 2.03778 R18 4.31075 -0.00009 -0.02906 -0.00161 -0.03063 4.28012 R19 2.65856 -0.00019 -0.00022 0.00002 -0.00004 2.65852 R20 2.65328 -0.00043 -0.00018 -0.00013 -0.00031 2.65297 A1 2.10678 -0.00014 -0.00003 -0.00007 -0.00010 2.10668 A2 2.12964 0.00007 0.00002 -0.00003 -0.00001 2.12964 A3 2.04677 0.00007 0.00001 0.00010 0.00011 2.04687 A4 2.12144 -0.00005 0.00006 -0.00024 -0.00017 2.12128 A5 2.13138 0.00007 0.00000 0.00016 0.00013 2.13150 A6 2.03036 -0.00002 -0.00006 0.00008 0.00004 2.03040 A7 2.12158 -0.00005 -0.00025 -0.00005 -0.00028 2.12130 A8 2.13142 0.00007 0.00038 -0.00007 0.00028 2.13170 A9 2.03017 -0.00002 -0.00012 0.00011 0.00001 2.03017 A10 2.10635 -0.00013 0.00008 -0.00018 -0.00010 2.10626 A11 2.04703 0.00008 -0.00001 0.00013 0.00012 2.04715 A12 2.12980 0.00006 -0.00007 0.00005 -0.00002 2.12978 A13 2.04366 0.00004 0.00076 -0.00014 0.00058 2.04424 A14 2.09975 -0.00002 0.00135 -0.00052 0.00091 2.10066 A15 2.13975 -0.00001 -0.00208 0.00066 -0.00147 2.13827 A16 2.04423 0.00010 -0.00022 0.00048 0.00020 2.04443 A17 2.10141 -0.00026 0.00043 -0.00045 0.00004 2.10145 A18 2.13753 0.00016 -0.00021 -0.00003 -0.00023 2.13730 A19 2.15241 -0.00005 -0.00173 0.00084 -0.00013 2.15227 A20 2.15441 0.00018 0.00056 0.00088 0.00143 2.15584 A21 2.09577 -0.00006 0.02157 0.00978 0.03065 2.12642 A22 1.97631 -0.00013 0.00121 -0.00173 -0.00126 1.97506 A23 0.43697 -0.00010 -0.00600 -0.00888 -0.01428 0.42269 A24 1.93671 -0.00013 -0.02186 -0.00660 -0.02767 1.90904 A25 2.14921 0.00014 -0.00173 0.00188 -0.00003 2.14919 A26 2.15901 -0.00014 0.00068 -0.00073 0.00004 2.15905 A27 1.97497 0.00000 0.00105 -0.00115 -0.00002 1.97495 A28 2.66628 -0.00008 0.03328 0.01461 0.04742 2.71370 A29 0.57976 -0.00003 0.01624 -0.00151 0.01452 0.59428 A30 2.59868 -0.00004 0.04796 0.02131 0.06995 2.66864 A31 2.42353 -0.00005 0.00082 0.00231 0.00312 2.42665 A32 2.42065 0.00014 0.03776 0.00939 0.04791 2.46857 D1 3.14059 -0.00001 -0.00053 0.00024 -0.00035 3.14024 D2 -0.00392 0.00000 0.00040 0.00020 0.00062 -0.00330 D3 -0.00015 -0.00001 -0.00037 0.00013 -0.00027 -0.00042 D4 3.13853 0.00000 0.00056 0.00010 0.00069 3.13922 D5 -0.02375 0.00001 0.00407 0.00097 0.00509 -0.01866 D6 3.11875 0.00001 0.00427 0.00094 0.00521 3.12395 D7 3.11702 0.00000 0.00391 0.00107 0.00501 3.12204 D8 -0.02367 0.00001 0.00412 0.00104 0.00513 -0.01853 D9 0.05561 -0.00002 -0.00952 -0.00216 -0.01178 0.04383 D10 -3.07839 -0.00005 -0.01351 -0.00157 -0.01520 -3.09359 D11 -3.08875 -0.00001 -0.00864 -0.00219 -0.01086 -3.09961 D12 0.06043 -0.00005 -0.01263 -0.00160 -0.01428 0.04615 D13 -3.13973 0.00001 0.00036 -0.00016 0.00011 -3.13961 D14 0.00092 0.00000 0.00015 -0.00012 -0.00001 0.00090 D15 -0.00411 0.00003 0.00127 -0.00003 0.00122 -0.00289 D16 3.13654 0.00002 0.00106 0.00001 0.00109 3.13763 D17 0.05581 -0.00004 -0.01041 -0.00191 -0.01237 0.04343 D18 -3.08030 -0.00003 -0.01109 -0.00191 -0.01320 -3.09350 D19 -3.09146 -0.00002 -0.00955 -0.00179 -0.01133 -3.10279 D20 0.05562 -0.00001 -0.01022 -0.00179 -0.01216 0.04346 D21 -0.07870 0.00004 0.01402 0.00290 0.01704 -0.06166 D22 3.05728 0.00002 0.01471 0.00291 0.01789 3.07517 D23 3.05512 0.00008 0.01813 0.00230 0.02055 3.07567 D24 -0.09209 0.00006 0.01882 0.00230 0.02140 -0.07069 D25 3.14055 -0.00012 -0.00379 0.00126 -0.00273 3.13782 D26 -0.01282 0.00009 0.00142 0.00066 0.00221 -0.01061 D27 2.62957 0.00002 -0.00360 0.00883 0.00599 2.63556 D28 0.00698 -0.00016 -0.00802 0.00188 -0.00635 0.00063 D29 3.13679 0.00005 -0.00281 0.00128 -0.00141 3.13538 D30 -0.50400 -0.00002 -0.00784 0.00945 0.00237 -0.50163 D31 3.13926 -0.00008 0.00133 -0.00132 0.00034 3.13960 D32 -0.00198 -0.00003 0.00081 -0.00004 0.00082 -0.00116 D33 0.00346 -0.00006 0.00062 -0.00133 -0.00054 0.00292 D34 -3.13778 -0.00001 0.00010 -0.00005 -0.00006 -3.13784 D35 1.52820 -0.00006 -0.06912 -0.02725 -0.09643 1.43178 D36 -0.17293 0.00005 -0.03255 -0.00226 -0.03489 -0.20781 D37 -0.30579 -0.00007 -0.02165 -0.00887 -0.03021 -0.33600 D38 -2.00692 0.00004 0.01492 0.01612 0.03133 -1.97559 D39 -2.05545 -0.00004 -0.06927 -0.01868 -0.08796 -2.14342 D40 2.52660 0.00006 -0.03270 0.00631 -0.02642 2.50018 D41 1.44075 -0.00003 0.00269 -0.00782 -0.00546 1.43529 D42 -1.70116 -0.00008 0.00316 -0.00898 -0.00589 -1.70705 D43 0.59461 0.00008 -0.05307 0.01117 -0.04210 0.55251 D44 -1.40337 0.00011 -0.00323 -0.01041 -0.01279 -1.41616 D45 0.84582 0.00008 0.08816 0.02606 0.11370 0.95952 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.281354 0.001800 NO RMS Displacement 0.049239 0.001200 NO Predicted change in Energy=-1.097862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151901 -1.388181 0.488735 2 6 0 -1.928575 -1.491213 1.042482 3 6 0 -2.574383 0.693167 -0.642450 4 6 0 -3.480901 -0.269686 -0.387364 5 1 0 -3.931970 -2.124768 0.671570 6 1 0 -1.668514 -2.320296 1.699903 7 1 0 -2.805773 1.535965 -1.293339 8 1 0 -4.480125 -0.250319 -0.818066 9 6 0 -0.869728 -0.496855 0.794215 10 6 0 -1.222522 0.671934 -0.056748 11 6 0 0.354686 -0.663303 1.320465 12 6 0 -0.364242 1.678888 -0.290597 13 1 0 1.170536 0.036591 1.165922 14 1 0 0.626255 -1.500291 1.943234 15 1 0 0.641454 1.709616 0.119756 16 1 0 -0.599688 2.536335 -0.900661 17 16 0 3.944766 0.923465 -0.630146 18 8 0 2.848798 1.209170 0.204355 19 8 0 4.628643 1.494986 -1.714853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346766 0.000000 3 C 2.438262 2.833299 0.000000 4 C 1.458362 2.438505 1.346823 0.000000 5 H 1.088345 2.133672 3.392705 2.183147 0.000000 6 H 2.129837 1.089593 3.922778 3.441865 2.493779 7 H 3.441835 3.922926 1.089728 2.130016 4.304667 8 H 2.183263 3.392914 2.133743 1.088268 2.456227 9 C 2.469027 1.473615 2.527055 2.875058 3.470226 10 C 2.874740 2.527058 1.473440 2.469055 3.961451 11 C 3.676054 2.444584 3.777895 4.217030 4.575189 12 C 4.217264 3.778066 2.445438 3.676938 5.303041 13 H 4.601307 3.457443 4.210193 4.913489 5.563400 14 H 4.050012 2.708984 4.662736 4.880042 4.773312 15 H 4.911420 4.207349 3.457707 4.600938 5.993597 16 H 4.883241 4.665071 2.713551 4.054457 5.941540 17 S 7.547071 6.566924 6.523227 7.524831 8.545709 18 O 6.544884 5.551380 5.513096 6.527039 7.570485 19 O 8.585180 7.714751 7.326428 8.404820 9.595922 6 7 8 9 10 6 H 0.000000 7 H 5.012346 0.000000 8 H 4.304665 2.494023 0.000000 9 C 2.187069 3.498358 3.961716 0.000000 10 C 3.498310 2.186868 3.470177 1.488176 0.000000 11 C 2.642524 4.653736 5.302760 1.343069 2.483376 12 C 4.653675 2.643292 4.576085 2.483181 1.343610 13 H 3.728305 4.909901 5.995706 2.141357 2.761396 14 H 2.448996 5.610087 5.938209 2.136609 3.483743 15 H 4.906425 3.729661 5.563401 2.758094 2.140642 16 H 5.611790 2.453925 4.778081 3.485078 2.139183 17 S 6.889123 6.810636 8.508341 5.217803 5.205086 18 O 5.924517 5.858674 7.542451 4.133509 4.114905 19 O 8.116102 7.446469 9.317723 6.363563 6.137007 11 12 13 14 15 11 C 0.000000 12 C 2.932275 0.000000 13 H 1.085977 2.678457 0.000000 14 H 1.078026 4.009772 1.806229 0.000000 15 H 2.674824 1.086628 2.042891 3.691722 0.000000 16 H 4.010226 1.078345 3.695021 5.087733 1.806973 17 S 4.383080 4.387882 3.421807 4.848649 3.477392 18 O 3.312470 3.284698 2.261884 3.912107 2.264943 19 O 5.669046 5.195308 4.731204 6.194546 4.394261 16 17 18 19 16 H 0.000000 17 S 4.829761 0.000000 18 O 3.856745 1.406828 0.000000 19 O 5.392843 1.403892 2.633039 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.880679 -0.575055 -0.494083 2 6 0 -2.818629 -1.348696 -0.198605 3 6 0 -2.636590 1.474990 -0.052862 4 6 0 -3.783886 0.878669 -0.429750 5 1 0 -4.839344 -0.998618 -0.787428 6 1 0 -2.876078 -2.435949 -0.240981 7 1 0 -2.549231 2.559831 0.001861 8 1 0 -4.670898 1.450126 -0.696159 9 6 0 -1.518723 -0.777664 0.195995 10 6 0 -1.435733 0.703578 0.313051 11 6 0 -0.467542 -1.580314 0.429674 12 6 0 -0.326601 1.332409 0.736944 13 1 0 0.511912 -1.211351 0.719298 14 1 0 -0.510851 -2.654888 0.355126 15 1 0 0.582234 0.808122 1.019611 16 1 0 -0.245470 2.403443 0.832511 17 16 0 3.654277 -0.241805 -0.226368 18 8 0 2.554647 -0.242483 0.651116 19 8 0 4.612801 0.655066 -0.724131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4966371 0.3248296 0.2998221 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 309.1769176926 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017987 0.000834 -0.001638 Ang= 2.07 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) = -0.155417742490E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9995 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 -0.000108860 0.000090125 -0.000060195 2 6 0.000245235 0.000213611 -0.000041286 3 6 0.000275154 0.000074705 0.000210164 4 6 0.000015182 -0.000098271 0.000027615 5 1 -0.000010657 -0.000023845 -0.000002600 6 1 -0.000000670 -0.000026997 -0.000012888 7 1 -0.000018309 0.000025547 -0.000010359 8 1 -0.000017654 0.000006466 -0.000011751 9 6 -0.000295853 0.000400892 -0.000424218 10 6 0.000328069 0.000025350 0.000047847 11 6 0.000015726 -0.000149758 0.000269892 12 6 -0.000335178 -0.000667845 0.000077712 13 1 -0.000060558 -0.000039094 0.000044519 14 1 0.000102108 -0.000027083 0.000003800 15 1 -0.000082699 0.000324692 -0.000140423 16 1 -0.000032460 -0.000066553 0.000053212 17 16 0.000098115 -0.000033762 -0.000137385 18 8 0.000186881 -0.000014732 -0.000310131 19 8 -0.000303571 -0.000013448 0.000416473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667845 RMS 0.000189849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640783 RMS 0.000122555 Search for a local minimum. Step number 26 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -2.02D-05 DEPred=-1.10D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.9598D+00 6.8532D-01 Trust test= 1.84D+00 RLast= 2.28D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00049 0.00139 0.00176 0.00487 Eigenvalues --- 0.00741 0.00782 0.00987 0.01300 0.01658 Eigenvalues --- 0.01790 0.01953 0.02017 0.02183 0.02255 Eigenvalues --- 0.02288 0.02829 0.03041 0.03123 0.03576 Eigenvalues --- 0.03960 0.04555 0.06119 0.09149 0.10386 Eigenvalues --- 0.10882 0.11000 0.11042 0.12828 0.13790 Eigenvalues --- 0.14376 0.14622 0.16033 0.24835 0.26079 Eigenvalues --- 0.26097 0.26562 0.27370 0.27695 0.27952 Eigenvalues --- 0.27983 0.35417 0.38882 0.39372 0.41979 Eigenvalues --- 0.48739 0.63250 0.65718 0.70946 0.83279 Eigenvalues --- 0.89676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.27631955D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84260 -0.84713 -0.59085 0.61193 -0.01655 Iteration 1 RMS(Cart)= 0.04221316 RMS(Int)= 0.00142867 Iteration 2 RMS(Cart)= 0.00139985 RMS(Int)= 0.00033258 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00033255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 0.00007 0.00005 0.00007 0.00015 2.54517 R2 2.75591 -0.00014 -0.00025 -0.00007 -0.00026 2.75565 R3 2.05667 0.00002 0.00002 0.00004 0.00005 2.05673 R4 2.05903 0.00001 0.00008 0.00004 0.00012 2.05915 R5 2.78473 -0.00021 -0.00017 -0.00017 -0.00037 2.78436 R6 2.54513 0.00000 -0.00005 0.00013 0.00012 2.54524 R7 2.05929 0.00003 0.00008 0.00010 0.00018 2.05947 R8 2.78440 -0.00026 -0.00009 -0.00004 -0.00016 2.78424 R9 2.05653 0.00002 0.00001 0.00001 0.00002 2.05655 R10 2.81225 -0.00041 -0.00074 -0.00028 -0.00087 2.81137 R11 2.53803 0.00014 -0.00014 0.00013 0.00014 2.53817 R12 2.53905 -0.00064 -0.00065 0.00028 -0.00031 2.53875 R13 2.05220 -0.00008 -0.00018 -0.00019 -0.00037 2.05183 R14 2.03717 0.00005 -0.00018 0.00007 -0.00011 2.03706 R15 8.28282 0.00000 -0.03210 0.01187 -0.02034 8.26249 R16 2.05343 -0.00009 0.00028 -0.00007 0.00006 2.05349 R17 2.03778 -0.00008 -0.00006 0.00013 0.00007 2.03785 R18 4.28012 0.00004 -0.01922 -0.00669 -0.02598 4.25414 R19 2.65852 -0.00032 -0.00016 -0.00001 -0.00005 2.65847 R20 2.65297 -0.00048 -0.00028 -0.00014 -0.00042 2.65255 A1 2.10668 -0.00008 -0.00010 -0.00013 -0.00022 2.10646 A2 2.12964 0.00003 0.00000 -0.00002 -0.00003 2.12961 A3 2.04687 0.00004 0.00010 0.00015 0.00025 2.04712 A4 2.12128 -0.00003 -0.00025 -0.00021 -0.00043 2.12085 A5 2.13150 0.00004 0.00035 0.00010 0.00038 2.13188 A6 2.03040 -0.00001 -0.00009 0.00011 0.00005 2.03045 A7 2.12130 -0.00003 -0.00029 -0.00027 -0.00051 2.12079 A8 2.13170 0.00004 0.00031 0.00031 0.00053 2.13222 A9 2.03017 -0.00001 -0.00002 -0.00004 -0.00001 2.03016 A10 2.10626 -0.00008 -0.00017 -0.00009 -0.00026 2.10600 A11 2.04715 0.00005 0.00015 0.00012 0.00026 2.04741 A12 2.12978 0.00003 0.00003 -0.00003 0.00000 2.12978 A13 2.04424 0.00000 0.00014 0.00034 0.00039 2.04463 A14 2.10066 -0.00005 -0.00025 -0.00022 -0.00025 2.10041 A15 2.13827 0.00005 0.00012 -0.00011 -0.00013 2.13814 A16 2.04443 0.00007 0.00029 -0.00021 0.00004 2.04447 A17 2.10145 -0.00023 -0.00051 -0.00108 -0.00133 2.10012 A18 2.13730 0.00015 0.00022 0.00129 0.00129 2.13859 A19 2.15227 -0.00018 0.00028 -0.00214 -0.00174 2.15053 A20 2.15584 0.00018 0.00143 -0.00020 0.00128 2.15712 A21 2.12642 -0.00021 0.02150 0.00145 0.02258 2.14900 A22 1.97506 0.00000 -0.00169 0.00234 0.00046 1.97552 A23 0.42269 0.00003 -0.00768 0.00124 -0.00616 0.41653 A24 1.90904 0.00002 -0.02076 -0.00095 -0.02127 1.88777 A25 2.14919 0.00011 0.00074 0.00142 0.00149 2.15067 A26 2.15905 -0.00010 -0.00032 -0.00059 -0.00057 2.15848 A27 1.97495 -0.00001 -0.00042 -0.00083 -0.00091 1.97404 A28 2.71370 -0.00007 0.03440 0.00767 0.04132 2.75502 A29 0.59428 0.00003 0.01431 0.00086 0.01421 0.60849 A30 2.66864 -0.00008 0.04766 0.01065 0.05918 2.72782 A31 2.42665 -0.00013 -0.00085 0.00064 -0.00023 2.42642 A32 2.46857 0.00004 0.03306 0.00787 0.04221 2.51077 D1 3.14024 0.00000 0.00003 0.00020 0.00017 3.14040 D2 -0.00330 0.00000 0.00059 0.00027 0.00088 -0.00242 D3 -0.00042 0.00000 -0.00004 0.00011 0.00004 -0.00039 D4 3.13922 0.00000 0.00052 0.00019 0.00075 3.13997 D5 -0.01866 0.00001 0.00421 0.00183 0.00611 -0.01256 D6 3.12395 0.00001 0.00429 0.00185 0.00615 3.13010 D7 3.12204 0.00001 0.00428 0.00191 0.00623 3.12827 D8 -0.01853 0.00001 0.00436 0.00193 0.00627 -0.01226 D9 0.04383 -0.00003 -0.00982 -0.00421 -0.01415 0.02968 D10 -3.09359 -0.00003 -0.01241 -0.00439 -0.01693 -3.11052 D11 -3.09961 -0.00002 -0.00929 -0.00413 -0.01347 -3.11309 D12 0.04615 -0.00003 -0.01188 -0.00432 -0.01625 0.02990 D13 -3.13961 -0.00001 0.00005 -0.00002 -0.00010 -3.13971 D14 0.00090 0.00000 -0.00004 -0.00005 -0.00014 0.00077 D15 -0.00289 0.00001 0.00090 0.00030 0.00117 -0.00172 D16 3.13763 0.00002 0.00082 0.00028 0.00113 3.13876 D17 0.04343 -0.00004 -0.01012 -0.00425 -0.01444 0.02900 D18 -3.09350 -0.00004 -0.01073 -0.00387 -0.01487 -3.10837 D19 -3.10279 -0.00002 -0.00930 -0.00394 -0.01324 -3.11602 D20 0.04346 -0.00002 -0.00992 -0.00356 -0.01367 0.02980 D21 -0.06166 0.00004 0.01408 0.00599 0.02021 -0.04145 D22 3.07517 0.00005 0.01470 0.00559 0.02064 3.09581 D23 3.07567 0.00005 0.01672 0.00618 0.02305 3.09871 D24 -0.07069 0.00005 0.01734 0.00578 0.02348 -0.04721 D25 3.13782 0.00001 -0.00216 0.00191 -0.00034 3.13748 D26 -0.01061 0.00005 0.00155 -0.00024 0.00154 -0.00907 D27 2.63556 0.00004 0.00167 0.00027 0.00270 2.63827 D28 0.00063 0.00001 -0.00488 0.00171 -0.00327 -0.00264 D29 3.13538 0.00005 -0.00117 -0.00044 -0.00139 3.13399 D30 -0.50163 0.00004 -0.00106 0.00008 -0.00023 -0.50185 D31 3.13960 -0.00004 -0.00069 -0.00052 -0.00080 3.13880 D32 -0.00116 -0.00002 0.00028 0.00017 0.00049 -0.00068 D33 0.00292 -0.00005 -0.00133 -0.00011 -0.00125 0.00167 D34 -3.13784 -0.00002 -0.00037 0.00058 0.00004 -3.13781 D35 1.43178 -0.00011 -0.06912 -0.01526 -0.08436 1.34742 D36 -0.20781 0.00005 -0.02757 -0.00414 -0.03172 -0.23953 D37 -0.33600 -0.00012 -0.02246 -0.00714 -0.02954 -0.36554 D38 -1.97559 0.00003 0.01908 0.00398 0.02310 -1.95249 D39 -2.14342 -0.00006 -0.06512 -0.01472 -0.07964 -2.22306 D40 2.50018 0.00009 -0.02357 -0.00360 -0.02701 2.47317 D41 1.43529 -0.00005 -0.01021 -0.00059 -0.01129 1.42400 D42 -1.70705 -0.00008 -0.01108 -0.00122 -0.01245 -1.71951 D43 0.55251 0.00005 -0.03107 -0.00358 -0.03479 0.51773 D44 -1.41616 0.00006 -0.00484 -0.00392 -0.00714 -1.42329 D45 0.95952 0.00004 0.08484 0.01466 0.09885 1.05836 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.225080 0.001800 NO RMS Displacement 0.042286 0.001200 NO Predicted change in Energy=-6.382843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155450 -1.392453 0.500090 2 6 0 -1.922393 -1.498013 1.031529 3 6 0 -2.600344 0.699282 -0.622598 4 6 0 -3.502326 -0.265205 -0.357471 5 1 0 -3.930143 -2.133471 0.687967 6 1 0 -1.649068 -2.333920 1.674882 7 1 0 -2.845281 1.548578 -1.260108 8 1 0 -4.510651 -0.240528 -0.766154 9 6 0 -0.870898 -0.497619 0.777488 10 6 0 -1.235583 0.670786 -0.068163 11 6 0 0.357319 -0.657208 1.297148 12 6 0 -0.377615 1.671939 -0.325913 13 1 0 1.167168 0.048073 1.137000 14 1 0 0.638601 -1.492839 1.917319 15 1 0 0.637722 1.700207 0.060253 16 1 0 -0.623408 2.528563 -0.933114 17 16 0 3.973467 0.917714 -0.589720 18 8 0 2.837947 1.238256 0.176403 19 8 0 4.747750 1.473062 -1.620428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.438016 2.832641 0.000000 4 C 1.458226 2.438304 1.346884 0.000000 5 H 1.088373 2.133753 3.392703 2.183206 0.000000 6 H 2.129715 1.089657 3.922201 3.441600 2.493489 7 H 3.441535 3.922376 1.089824 2.129852 4.304580 8 H 2.183317 3.392935 2.133805 1.088279 2.456561 9 C 2.469181 1.473419 2.526618 2.875163 3.470303 10 C 2.875022 2.526800 1.473358 2.469393 3.961848 11 C 3.676334 2.444298 3.777998 4.217617 4.575237 12 C 4.217718 3.778569 2.444302 3.676594 5.303731 13 H 4.600629 3.456427 4.208848 4.912815 5.562674 14 H 4.051350 2.709860 4.663404 4.881499 4.774425 15 H 4.913873 4.210246 3.457341 4.601883 5.996374 16 H 4.882589 4.664815 2.711267 4.052736 5.941125 17 S 7.572715 6.574599 6.577521 7.572365 8.567921 18 O 6.553336 5.556910 5.523035 6.537926 7.578740 19 O 8.669967 7.768588 7.455795 8.525279 9.676859 6 7 8 9 10 6 H 0.000000 7 H 5.011875 0.000000 8 H 4.304603 2.493662 0.000000 9 C 2.186976 3.498129 3.961910 0.000000 10 C 3.498205 2.186865 3.470411 1.487713 0.000000 11 C 2.641900 4.654213 5.303581 1.343143 2.482938 12 C 4.654748 2.641461 4.575296 2.483507 1.343448 13 H 3.727518 4.908909 5.995241 2.140267 2.759239 14 H 2.449412 5.611033 5.940042 2.137350 3.483673 15 H 4.910256 3.727955 5.563735 2.760580 2.141371 16 H 5.612252 2.450309 4.775605 3.484995 2.138746 17 S 6.878550 6.880606 8.564632 5.228795 5.240916 18 O 5.927832 5.870174 7.554940 4.138853 4.120132 19 O 8.140728 7.601950 9.454320 6.418940 6.233253 11 12 13 14 15 11 C 0.000000 12 C 2.932470 0.000000 13 H 1.085782 2.676454 0.000000 14 H 1.077966 4.010062 1.806292 0.000000 15 H 2.676927 1.086660 2.041872 3.693810 0.000000 16 H 4.010615 1.078385 3.693828 5.088154 1.806489 17 S 4.372319 4.423840 3.407807 4.818437 3.487400 18 O 3.316982 3.283328 2.265124 3.914945 2.251196 19 O 5.685612 5.290055 4.738625 6.180399 4.446191 16 17 18 19 16 H 0.000000 17 S 4.883033 0.000000 18 O 3.857059 1.406804 0.000000 19 O 5.516867 1.403669 2.632695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.890887 -0.617234 -0.469940 2 6 0 -2.810144 -1.366087 -0.178029 3 6 0 -2.682060 1.461523 -0.068155 4 6 0 -3.823028 0.838577 -0.420614 5 1 0 -4.843571 -1.063224 -0.749301 6 1 0 -2.846081 -2.454695 -0.209552 7 1 0 -2.616419 2.548514 -0.025040 8 1 0 -4.725731 1.389459 -0.677532 9 6 0 -1.518535 -0.765332 0.198540 10 6 0 -1.459224 0.718761 0.283642 11 6 0 -0.454160 -1.545721 0.447802 12 6 0 -0.352395 1.376793 0.666755 13 1 0 0.519451 -1.153011 0.724903 14 1 0 -0.479133 -2.622245 0.397988 15 1 0 0.573326 0.876914 0.938773 16 1 0 -0.290033 2.451004 0.738134 17 16 0 3.668296 -0.246225 -0.210869 18 8 0 2.551320 -0.155508 0.639562 19 8 0 4.693437 0.575409 -0.705122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5580529 0.3205922 0.2960526 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 308.8825227567 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.014930 0.000610 -0.001398 Ang= 1.72 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) = -0.155519449865E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9995 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 -0.000022205 0.000042726 -0.000020645 2 6 0.000087018 0.000052818 -0.000019172 3 6 0.000081298 0.000016126 0.000062997 4 6 0.000037312 -0.000014325 0.000010504 5 1 -0.000002819 -0.000005493 -0.000002103 6 1 -0.000000427 0.000004473 -0.000009698 7 1 -0.000003959 0.000005872 -0.000001019 8 1 -0.000003458 0.000002509 -0.000001620 9 6 -0.000164882 0.000272494 -0.000126015 10 6 0.000102920 0.000081663 -0.000061550 11 6 0.000096548 -0.000166596 0.000069533 12 6 -0.000208312 -0.000427596 0.000095835 13 1 0.000024009 0.000038589 0.000153649 14 1 0.000014031 -0.000013280 -0.000022784 15 1 -0.000048610 0.000235289 -0.000128288 16 1 -0.000015179 -0.000035850 0.000030556 17 16 0.000007965 -0.000058490 -0.000003998 18 8 0.000218431 -0.000094188 -0.000244194 19 8 -0.000199679 0.000063260 0.000218012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427596 RMS 0.000115186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356226 RMS 0.000070438 Search for a local minimum. Step number 27 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.02D-05 DEPred=-6.38D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.9598D+00 6.0771D-01 Trust test= 1.59D+00 RLast= 2.03D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00043 0.00121 0.00174 0.00497 Eigenvalues --- 0.00739 0.00784 0.00987 0.01291 0.01657 Eigenvalues --- 0.01799 0.01956 0.01999 0.02158 0.02257 Eigenvalues --- 0.02289 0.02821 0.03041 0.03094 0.03307 Eigenvalues --- 0.04115 0.04551 0.06190 0.09117 0.10377 Eigenvalues --- 0.10882 0.11000 0.11034 0.12549 0.13895 Eigenvalues --- 0.14408 0.14624 0.16038 0.24787 0.26085 Eigenvalues --- 0.26103 0.26556 0.27338 0.27696 0.27915 Eigenvalues --- 0.27978 0.35312 0.38658 0.39028 0.41796 Eigenvalues --- 0.48759 0.61346 0.65734 0.70940 0.80980 Eigenvalues --- 0.88848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.11937769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23460 0.19493 -0.82771 0.06531 0.33286 Iteration 1 RMS(Cart)= 0.02104890 RMS(Int)= 0.00039017 Iteration 2 RMS(Cart)= 0.00031258 RMS(Int)= 0.00027168 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00027168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54517 0.00001 0.00009 -0.00007 0.00005 2.54522 R2 2.75565 -0.00005 -0.00021 0.00003 -0.00013 2.75552 R3 2.05673 0.00001 0.00001 -0.00001 0.00000 2.05673 R4 2.05915 -0.00001 0.00008 -0.00003 0.00005 2.05921 R5 2.78436 -0.00009 -0.00013 0.00015 -0.00001 2.78435 R6 2.54524 -0.00004 0.00000 -0.00006 -0.00003 2.54521 R7 2.05947 0.00001 0.00010 -0.00003 0.00006 2.05953 R8 2.78424 -0.00011 -0.00004 0.00006 0.00000 2.78424 R9 2.05655 0.00000 0.00001 -0.00001 0.00000 2.05655 R10 2.81137 -0.00014 -0.00101 0.00009 -0.00113 2.81024 R11 2.53817 0.00014 0.00003 -0.00006 -0.00008 2.53809 R12 2.53875 -0.00036 -0.00059 -0.00004 -0.00073 2.53801 R13 2.05183 0.00002 -0.00026 0.00011 -0.00015 2.05168 R14 2.03706 0.00000 0.00005 -0.00001 0.00004 2.03710 R15 8.26249 -0.00002 -0.00102 0.00612 0.00525 8.26774 R16 2.05349 0.00000 -0.00022 0.00003 -0.00014 2.05335 R17 2.03785 -0.00004 0.00012 0.00002 0.00013 2.03799 R18 4.25414 0.00010 -0.00744 0.00535 -0.00210 4.25204 R19 2.65847 -0.00027 -0.00006 -0.00012 -0.00032 2.65816 R20 2.65255 -0.00025 -0.00024 0.00002 -0.00022 2.65233 A1 2.10646 -0.00002 -0.00020 0.00004 -0.00015 2.10631 A2 2.12961 0.00001 0.00001 0.00001 0.00002 2.12963 A3 2.04712 0.00001 0.00018 -0.00005 0.00013 2.04725 A4 2.12085 0.00000 -0.00032 0.00007 -0.00022 2.12064 A5 2.13188 0.00001 0.00033 -0.00001 0.00024 2.13212 A6 2.03045 0.00000 -0.00001 -0.00006 -0.00002 2.03043 A7 2.12079 0.00000 -0.00029 0.00008 -0.00017 2.12062 A8 2.13222 0.00000 0.00025 -0.00005 0.00012 2.13234 A9 2.03016 0.00000 0.00004 -0.00003 0.00005 2.03021 A10 2.10600 -0.00002 -0.00023 0.00003 -0.00020 2.10580 A11 2.04741 0.00001 0.00020 -0.00005 0.00015 2.04756 A12 2.12978 0.00001 0.00003 0.00002 0.00005 2.12983 A13 2.04463 -0.00002 0.00000 -0.00008 -0.00005 2.04458 A14 2.10041 -0.00005 -0.00064 -0.00035 -0.00071 2.09970 A15 2.13814 0.00007 0.00064 0.00043 0.00077 2.13891 A16 2.04447 0.00006 0.00017 0.00005 0.00027 2.04473 A17 2.10012 -0.00007 -0.00108 0.00002 -0.00076 2.09936 A18 2.13859 0.00002 0.00091 -0.00006 0.00050 2.13909 A19 2.15053 -0.00010 0.00066 0.00096 0.00155 2.15208 A20 2.15712 0.00007 0.00107 -0.00092 0.00021 2.15734 A21 2.14900 -0.00013 0.00603 0.00539 0.01112 2.16013 A22 1.97552 0.00003 -0.00171 -0.00005 -0.00177 1.97376 A23 0.41653 0.00007 -0.00467 -0.00537 -0.01028 0.40625 A24 1.88777 0.00005 -0.00514 -0.00155 -0.00671 1.88106 A25 2.15067 0.00009 0.00198 0.00034 0.00209 2.15277 A26 2.15848 -0.00007 -0.00091 -0.00013 -0.00093 2.15754 A27 1.97404 -0.00002 -0.00107 -0.00021 -0.00116 1.97287 A28 2.75502 -0.00002 0.01420 0.00564 0.02023 2.77525 A29 0.60849 0.00001 -0.00109 -0.00325 -0.00298 0.60551 A30 2.72782 -0.00005 0.01539 0.01163 0.02623 2.75405 A31 2.42642 -0.00008 -0.00081 0.00158 0.00229 2.42871 A32 2.51077 0.00001 0.00804 0.00539 0.01292 2.52369 D1 3.14040 0.00000 0.00028 0.00010 0.00044 3.14084 D2 -0.00242 0.00001 0.00032 0.00009 0.00042 -0.00200 D3 -0.00039 0.00000 0.00011 0.00006 0.00020 -0.00019 D4 3.13997 0.00001 0.00015 0.00005 0.00018 3.14016 D5 -0.01256 0.00001 0.00235 -0.00015 0.00215 -0.01040 D6 3.13010 0.00000 0.00241 -0.00021 0.00219 3.13229 D7 3.12827 0.00001 0.00251 -0.00011 0.00238 3.13065 D8 -0.01226 0.00000 0.00257 -0.00016 0.00242 -0.00985 D9 0.02968 -0.00003 -0.00538 0.00027 -0.00505 0.02462 D10 -3.11052 -0.00001 -0.00658 0.00121 -0.00524 -3.11576 D11 -3.11309 -0.00002 -0.00534 0.00026 -0.00507 -3.11816 D12 0.02990 0.00000 -0.00654 0.00121 -0.00526 0.02464 D13 -3.13971 -0.00001 -0.00002 -0.00009 -0.00007 -3.13978 D14 0.00077 -0.00001 -0.00008 -0.00004 -0.00010 0.00067 D15 -0.00172 0.00000 0.00043 -0.00017 0.00025 -0.00147 D16 3.13876 0.00001 0.00036 -0.00012 0.00022 3.13897 D17 0.02900 -0.00002 -0.00548 0.00053 -0.00488 0.02411 D18 -3.10837 -0.00003 -0.00536 0.00054 -0.00472 -3.11309 D19 -3.11602 -0.00001 -0.00505 0.00046 -0.00458 -3.12061 D20 0.02980 -0.00002 -0.00494 0.00047 -0.00442 0.02538 D21 -0.04145 0.00003 0.00769 -0.00056 0.00703 -0.03442 D22 3.09581 0.00005 0.00756 -0.00057 0.00687 3.10267 D23 3.09871 0.00001 0.00891 -0.00153 0.00722 3.10593 D24 -0.04721 0.00003 0.00878 -0.00154 0.00706 -0.04015 D25 3.13748 0.00006 -0.00119 0.00111 -0.00002 3.13746 D26 -0.00907 0.00003 0.00062 -0.00069 -0.00017 -0.00925 D27 2.63827 0.00002 0.00421 0.00651 0.01039 2.64866 D28 -0.00264 0.00008 -0.00245 0.00211 -0.00022 -0.00286 D29 3.13399 0.00005 -0.00063 0.00031 -0.00037 3.13362 D30 -0.50185 0.00004 0.00296 0.00751 0.01019 -0.49166 D31 3.13880 0.00000 -0.00162 0.00027 -0.00167 3.13713 D32 -0.00068 0.00000 -0.00030 0.00015 -0.00029 -0.00097 D33 0.00167 -0.00002 -0.00150 0.00028 -0.00150 0.00017 D34 -3.13781 -0.00001 -0.00017 0.00016 -0.00012 -3.13793 D35 1.34742 -0.00006 -0.02154 -0.01401 -0.03574 1.31169 D36 -0.23953 0.00007 -0.00272 0.00506 0.00254 -0.23699 D37 -0.36554 -0.00013 -0.00813 -0.00281 -0.01114 -0.37668 D38 -1.95249 0.00001 0.01069 0.01627 0.02714 -1.92535 D39 -2.22306 -0.00006 -0.01750 -0.00794 -0.02573 -2.24879 D40 2.47317 0.00008 0.00132 0.01113 0.01255 2.48572 D41 1.42400 -0.00003 -0.01225 -0.00648 -0.01886 1.40514 D42 -1.71951 -0.00003 -0.01345 -0.00637 -0.02011 -1.73961 D43 0.51773 0.00005 0.01144 0.01372 0.02482 0.54255 D44 -1.42329 0.00002 -0.00662 -0.00983 -0.01695 -1.44025 D45 1.05836 0.00001 0.01798 0.00907 0.02709 1.08545 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.102315 0.001800 NO RMS Displacement 0.021246 0.001200 NO Predicted change in Energy=-2.449583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160431 -1.390808 0.510130 2 6 0 -1.922604 -1.499094 1.029871 3 6 0 -2.611626 0.700905 -0.615238 4 6 0 -3.513497 -0.261365 -0.341886 5 1 0 -3.934312 -2.131247 0.703560 6 1 0 -1.644543 -2.336965 1.668672 7 1 0 -2.861101 1.551843 -1.248843 8 1 0 -4.526120 -0.233145 -0.739572 9 6 0 -0.872075 -0.499540 0.768647 10 6 0 -1.240923 0.667561 -0.075945 11 6 0 0.358634 -0.659855 1.282037 12 6 0 -0.382247 1.664219 -0.346419 13 1 0 1.169348 0.043369 1.117807 14 1 0 0.642446 -1.494950 1.901814 15 1 0 0.637363 1.692259 0.028109 16 1 0 -0.632465 2.519617 -0.953668 17 16 0 3.991723 0.923876 -0.571054 18 8 0 2.837350 1.241130 0.167457 19 8 0 4.801893 1.487394 -1.569067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.437807 2.832160 0.000000 4 C 1.458159 2.438162 1.346869 0.000000 5 H 1.088374 2.133792 3.392611 2.183232 0.000000 6 H 2.129636 1.089685 3.921753 3.441432 2.493352 7 H 3.441333 3.921929 1.089857 2.129768 4.304510 8 H 2.183357 3.392912 2.133822 1.088281 2.456758 9 C 2.469364 1.473416 2.526310 2.875260 3.470446 10 C 2.874870 2.526244 1.473355 2.469458 3.961729 11 C 3.676132 2.443759 3.778063 4.217739 4.574824 12 C 4.217247 3.778018 2.443433 3.675952 5.303318 13 H 4.601425 3.456456 4.210886 4.914530 5.563084 14 H 4.050865 2.709204 4.663295 4.881372 4.773616 15 H 4.915372 4.212088 3.457254 4.602519 5.997970 16 H 4.881059 4.663574 2.709119 4.050739 5.939624 17 S 7.594737 6.588855 6.607260 7.601687 8.589555 18 O 6.558803 5.559653 5.531346 6.546005 7.583913 19 O 8.718125 7.803361 7.515890 8.585444 9.725259 6 7 8 9 10 6 H 0.000000 7 H 5.011460 0.000000 8 H 4.304554 2.493557 0.000000 9 C 2.186980 3.497808 3.962036 0.000000 10 C 3.497681 2.186921 3.470475 1.487114 0.000000 11 C 2.641004 4.654423 5.303754 1.343099 2.482887 12 C 4.654402 2.640400 4.574521 2.482974 1.343059 13 H 3.726583 4.911318 5.997055 2.141045 2.761170 14 H 2.448196 5.611099 5.939962 2.137448 3.483542 15 H 4.912553 3.726872 5.563998 2.762387 2.142146 16 H 5.611360 2.447557 4.773268 3.484120 2.137927 17 S 6.885997 6.914835 8.597718 5.241894 5.262263 18 O 5.928218 5.880033 7.564184 4.141401 4.125595 19 O 8.164876 7.669953 9.521561 6.450328 6.278308 11 12 13 14 15 11 C 0.000000 12 C 2.932933 0.000000 13 H 1.085703 2.679284 0.000000 14 H 1.077988 4.010599 1.805192 0.000000 15 H 2.680011 1.086583 2.046774 3.697174 0.000000 16 H 4.011196 1.078455 3.697208 5.088804 1.805789 17 S 4.375098 4.441868 3.404901 4.814920 3.493013 18 O 3.316634 3.287686 2.262748 3.913021 2.250083 19 O 5.699300 5.329300 4.743404 6.184043 4.465003 16 17 18 19 16 H 0.000000 17 S 4.906720 0.000000 18 O 3.864074 1.406637 0.000000 19 O 5.565649 1.403551 2.633551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.900745 -0.631787 -0.451948 2 6 0 -2.811798 -1.371579 -0.167389 3 6 0 -2.702367 1.456858 -0.072006 4 6 0 -3.842902 0.824588 -0.408861 5 1 0 -4.852678 -1.085800 -0.720747 6 1 0 -2.840154 -2.460550 -0.194803 7 1 0 -2.644078 2.544483 -0.033770 8 1 0 -4.752439 1.368091 -0.657260 9 6 0 -1.521133 -0.760250 0.195124 10 6 0 -1.470137 0.724202 0.267994 11 6 0 -0.451001 -1.533116 0.442940 12 6 0 -0.362928 1.392500 0.630310 13 1 0 0.523040 -1.134804 0.710040 14 1 0 -0.470537 -2.610150 0.402020 15 1 0 0.570407 0.903057 0.894876 16 1 0 -0.307874 2.467779 0.692043 17 16 0 3.680180 -0.246483 -0.204674 18 8 0 2.549783 -0.132282 0.624656 19 8 0 4.733902 0.550171 -0.678982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5950136 0.3182439 0.2937470 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 308.7125608739 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004675 0.000271 -0.000472 Ang= 0.54 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) = -0.155562408902E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9995 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 0.000017646 0.000008501 -0.000006223 2 6 0.000007783 -0.000038908 0.000004777 3 6 -0.000009740 -0.000000233 -0.000019326 4 6 0.000011695 0.000003562 0.000010120 5 1 -0.000000695 0.000002068 0.000001010 6 1 -0.000006605 0.000019168 0.000001001 7 1 0.000003811 -0.000003268 0.000001602 8 1 0.000001783 -0.000001070 0.000001365 9 6 -0.000095416 -0.000017852 0.000047130 10 6 -0.000156184 0.000018362 -0.000082405 11 6 0.000273313 -0.000195094 0.000156485 12 6 0.000085690 0.000120177 -0.000019758 13 1 -0.000077073 0.000145241 0.000074819 14 1 -0.000049659 -0.000064020 -0.000029944 15 1 -0.000048268 0.000080635 -0.000098250 16 1 0.000007108 0.000009378 -0.000002060 17 16 0.000078189 -0.000124628 -0.000008303 18 8 0.000204041 -0.000050926 -0.000252403 19 8 -0.000247418 0.000088907 0.000220364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273313 RMS 0.000094760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269634 RMS 0.000066472 Search for a local minimum. Step number 28 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -4.30D-06 DEPred=-2.45D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 2.9598D+00 2.6141D-01 Trust test= 1.75D+00 RLast= 8.71D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00056 0.00093 0.00172 0.00487 Eigenvalues --- 0.00736 0.00783 0.00991 0.01314 0.01663 Eigenvalues --- 0.01750 0.01896 0.01974 0.02076 0.02257 Eigenvalues --- 0.02289 0.02656 0.02874 0.03049 0.03169 Eigenvalues --- 0.04039 0.04511 0.06479 0.09082 0.10376 Eigenvalues --- 0.10882 0.11005 0.11029 0.12237 0.13745 Eigenvalues --- 0.14413 0.14626 0.16047 0.24773 0.26086 Eigenvalues --- 0.26110 0.26539 0.27308 0.27714 0.27913 Eigenvalues --- 0.27978 0.36350 0.37883 0.38982 0.42030 Eigenvalues --- 0.48731 0.57516 0.65744 0.71299 0.85180 Eigenvalues --- 0.89255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.18011273D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95567 0.70153 -0.94307 0.06057 0.22530 Iteration 1 RMS(Cart)= 0.00911206 RMS(Int)= 0.00032983 Iteration 2 RMS(Cart)= 0.00013085 RMS(Int)= 0.00031470 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00031470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 -0.00001 0.00009 -0.00006 0.00003 2.54525 R2 2.75552 0.00001 -0.00014 0.00004 -0.00008 2.75544 R3 2.05673 0.00000 0.00002 -0.00001 0.00001 2.05674 R4 2.05921 -0.00002 0.00006 -0.00005 0.00001 2.05922 R5 2.78435 -0.00001 -0.00012 0.00014 0.00001 2.78436 R6 2.54521 -0.00001 0.00005 -0.00006 0.00000 2.54522 R7 2.05953 0.00000 0.00009 -0.00004 0.00005 2.05958 R8 2.78424 -0.00001 -0.00003 0.00004 0.00000 2.78424 R9 2.05655 0.00000 0.00001 -0.00001 0.00000 2.05656 R10 2.81024 0.00024 -0.00052 0.00037 -0.00038 2.80986 R11 2.53809 0.00018 0.00031 -0.00010 0.00010 2.53819 R12 2.53801 0.00019 -0.00021 0.00013 -0.00021 2.53781 R13 2.05168 0.00003 -0.00026 0.00013 -0.00014 2.05155 R14 2.03710 0.00002 0.00010 -0.00004 0.00006 2.03717 R15 8.26774 0.00000 0.00638 -0.00365 0.00290 8.27064 R16 2.05335 -0.00001 -0.00045 0.00013 -0.00024 2.05310 R17 2.03799 0.00001 0.00017 -0.00006 0.00011 2.03809 R18 4.25204 0.00007 -0.00352 0.00022 -0.00329 4.24875 R19 2.65816 -0.00027 0.00002 -0.00002 -0.00018 2.65798 R20 2.65233 -0.00026 -0.00017 0.00003 -0.00014 2.65219 A1 2.10631 0.00003 -0.00016 0.00009 -0.00008 2.10623 A2 2.12963 -0.00001 -0.00001 0.00000 0.00000 2.12963 A3 2.04725 -0.00001 0.00017 -0.00009 0.00008 2.04733 A4 2.12064 0.00001 -0.00027 0.00006 -0.00020 2.12044 A5 2.13212 -0.00001 0.00023 -0.00001 0.00019 2.13231 A6 2.03043 0.00000 0.00004 -0.00005 0.00001 2.03043 A7 2.12062 0.00001 -0.00026 0.00011 -0.00013 2.12049 A8 2.13234 0.00000 0.00024 -0.00006 0.00014 2.13249 A9 2.03021 0.00000 0.00002 -0.00004 -0.00001 2.03021 A10 2.10580 0.00003 -0.00017 0.00008 -0.00011 2.10569 A11 2.04756 -0.00002 0.00016 -0.00008 0.00009 2.04765 A12 2.12983 -0.00001 0.00001 0.00000 0.00002 2.12984 A13 2.04458 -0.00002 0.00001 -0.00008 -0.00003 2.04455 A14 2.09970 -0.00003 -0.00063 -0.00011 -0.00061 2.09908 A15 2.13891 0.00005 0.00062 0.00019 0.00064 2.13955 A16 2.04473 -0.00003 -0.00004 0.00009 0.00011 2.04484 A17 2.09936 -0.00001 -0.00112 0.00030 -0.00068 2.09867 A18 2.13909 0.00004 0.00115 -0.00039 0.00058 2.13966 A19 2.15208 -0.00013 -0.00067 0.00036 -0.00074 2.15135 A20 2.15734 0.00003 0.00044 -0.00015 0.00035 2.15768 A21 2.16013 -0.00013 -0.00007 0.00244 0.00259 2.16272 A22 1.97376 0.00009 0.00022 -0.00021 0.00039 1.97414 A23 0.40625 0.00010 0.00082 0.00187 0.00223 0.40848 A24 1.88106 0.00008 0.00004 -0.00301 -0.00341 1.87765 A25 2.15277 -0.00003 0.00157 -0.00051 0.00115 2.15392 A26 2.15754 0.00003 -0.00068 0.00024 -0.00049 2.15706 A27 1.97287 0.00001 -0.00089 0.00027 -0.00067 1.97220 A28 2.77525 -0.00001 0.00544 0.00662 0.01280 2.78805 A29 0.60551 0.00008 -0.00124 -0.00221 -0.00218 0.60334 A30 2.75405 -0.00006 0.00516 0.00218 0.00633 2.76038 A31 2.42871 -0.00014 -0.00125 -0.00046 -0.00082 2.42789 A32 2.52369 -0.00004 0.00311 0.00105 0.00319 2.52688 D1 3.14084 -0.00001 0.00031 -0.00034 0.00005 3.14089 D2 -0.00200 0.00001 0.00028 0.00022 0.00049 -0.00151 D3 -0.00019 -0.00001 0.00016 -0.00021 -0.00001 -0.00020 D4 3.14016 0.00001 0.00013 0.00035 0.00043 3.14059 D5 -0.01040 0.00001 0.00176 0.00116 0.00285 -0.00755 D6 3.13229 0.00000 0.00175 0.00111 0.00285 3.13514 D7 3.13065 0.00000 0.00190 0.00104 0.00291 3.13356 D8 -0.00985 0.00000 0.00190 0.00099 0.00291 -0.00694 D9 0.02462 -0.00002 -0.00402 -0.00279 -0.00670 0.01792 D10 -3.11576 0.00000 -0.00441 -0.00281 -0.00705 -3.12281 D11 -3.11816 0.00000 -0.00406 -0.00226 -0.00628 -3.12444 D12 0.02464 0.00001 -0.00445 -0.00228 -0.00663 0.01801 D13 -3.13978 -0.00001 -0.00011 -0.00007 -0.00007 -3.13985 D14 0.00067 -0.00001 -0.00010 -0.00002 -0.00007 0.00059 D15 -0.00147 -0.00001 0.00024 0.00022 0.00047 -0.00100 D16 3.13897 0.00000 0.00024 0.00027 0.00047 3.13944 D17 0.02411 0.00000 -0.00398 -0.00279 -0.00668 0.01743 D18 -3.11309 -0.00003 -0.00374 -0.00347 -0.00699 -3.12008 D19 -3.12061 0.00000 -0.00366 -0.00251 -0.00616 -3.12677 D20 0.02538 -0.00002 -0.00342 -0.00320 -0.00647 0.01890 D21 -0.03442 0.00001 0.00568 0.00393 0.00945 -0.02497 D22 3.10267 0.00004 0.00543 0.00463 0.00977 3.11244 D23 3.10593 0.00000 0.00607 0.00395 0.00981 3.11574 D24 -0.04015 0.00002 0.00582 0.00465 0.01012 -0.03003 D25 3.13746 0.00008 0.00058 0.00063 0.00132 3.13878 D26 -0.00925 0.00003 0.00009 0.00064 0.00055 -0.00869 D27 2.64866 0.00000 0.00119 -0.00206 -0.00160 2.64706 D28 -0.00286 0.00010 0.00017 0.00061 0.00095 -0.00191 D29 3.13362 0.00005 -0.00031 0.00062 0.00019 3.13381 D30 -0.49166 0.00001 0.00078 -0.00208 -0.00196 -0.49362 D31 3.13713 0.00004 -0.00113 0.00156 -0.00006 3.13707 D32 -0.00097 0.00001 -0.00020 0.00085 0.00052 -0.00045 D33 0.00017 0.00001 -0.00087 0.00083 -0.00038 -0.00021 D34 -3.13793 -0.00002 0.00006 0.00013 0.00019 -3.13773 D35 1.31169 -0.00005 -0.00772 -0.00377 -0.01159 1.30009 D36 -0.23699 0.00007 -0.00052 0.00641 0.00605 -0.23094 D37 -0.37668 -0.00007 -0.00457 0.00008 -0.00477 -0.38145 D38 -1.92535 0.00005 0.00263 0.01026 0.01287 -1.91248 D39 -2.24879 -0.00008 -0.00693 -0.00567 -0.01283 -2.26162 D40 2.48572 0.00005 0.00027 0.00451 0.00481 2.49054 D41 1.40514 -0.00004 -0.00733 -0.00907 -0.01622 1.38892 D42 -1.73961 -0.00002 -0.00817 -0.00843 -0.01674 -1.75635 D43 0.54255 -0.00001 0.00773 0.01195 0.01957 0.56212 D44 -1.44025 -0.00003 -0.00174 -0.00600 -0.00887 -1.44912 D45 1.08545 -0.00002 0.00436 -0.00167 0.00311 1.08856 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.036014 0.001800 NO RMS Displacement 0.009219 0.001200 NO Predicted change in Energy=-2.566141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160660 -1.391943 0.511229 2 6 0 -1.920754 -1.501324 1.025800 3 6 0 -2.616865 0.703490 -0.609401 4 6 0 -3.517924 -0.259068 -0.334382 5 1 0 -3.933077 -2.134024 0.704252 6 1 0 -1.639649 -2.341857 1.659765 7 1 0 -2.869476 1.556972 -1.238372 8 1 0 -4.532858 -0.228516 -0.725962 9 6 0 -0.872181 -0.499419 0.765697 10 6 0 -1.242810 0.666845 -0.078915 11 6 0 0.358115 -0.657631 1.280873 12 6 0 -0.383293 1.660292 -0.357857 13 1 0 1.166961 0.048043 1.118425 14 1 0 0.642986 -1.492429 1.900624 15 1 0 0.638969 1.687570 0.009051 16 1 0 -0.635899 2.514867 -0.965377 17 16 0 3.999187 0.923914 -0.562015 18 8 0 2.836972 1.240616 0.164151 19 8 0 4.819069 1.488808 -1.551174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346890 0.000000 3 C 2.437697 2.831900 0.000000 4 C 1.458116 2.438083 1.346871 0.000000 5 H 1.088380 2.133810 3.392579 2.183249 0.000000 6 H 2.129541 1.089692 3.921505 3.441301 2.493193 7 H 3.441219 3.921698 1.089884 2.129714 4.304473 8 H 2.183377 3.392904 2.133835 1.088283 2.456871 9 C 2.469512 1.473422 2.526224 2.875396 3.470562 10 C 2.874896 2.526056 1.473358 2.469559 3.961787 11 C 3.676050 2.443384 3.778398 4.218007 4.574556 12 C 4.217252 3.778109 2.442864 3.675650 5.303384 13 H 4.601146 3.455879 4.210977 4.914582 5.562674 14 H 4.050708 2.708904 4.663573 4.881558 4.773186 15 H 4.916581 4.213669 3.457073 4.602946 5.999292 16 H 4.880364 4.663199 2.707772 4.049560 5.938960 17 S 7.601214 6.591558 6.619892 7.613029 8.595070 18 O 6.559148 5.558474 5.534548 6.548457 7.583764 19 O 8.730883 7.810692 7.536364 8.604715 9.737142 6 7 8 9 10 6 H 0.000000 7 H 5.011241 0.000000 8 H 4.304482 2.493466 0.000000 9 C 2.186994 3.497745 3.962196 0.000000 10 C 3.497539 2.186940 3.470556 1.486912 0.000000 11 C 2.640310 4.654933 5.304069 1.343155 2.483188 12 C 4.654721 2.639524 4.574056 2.483090 1.342950 13 H 3.725819 4.911637 5.997182 2.140614 2.761075 14 H 2.447440 5.611553 5.940185 2.137723 3.483858 15 H 4.914595 3.725897 5.564120 2.763876 2.142595 16 H 5.611297 2.445599 4.771767 3.484016 2.137602 17 S 6.884623 6.930854 8.611084 5.245847 5.270484 18 O 5.925463 5.884785 7.567367 4.140941 4.127095 19 O 8.166956 7.695207 9.544042 6.458426 6.292023 11 12 13 14 15 11 C 0.000000 12 C 2.933920 0.000000 13 H 1.085632 2.679933 0.000000 14 H 1.078022 4.011687 1.805391 0.000000 15 H 2.682607 1.086456 2.048789 3.700062 0.000000 16 H 4.012287 1.078513 3.698345 5.089984 1.805331 17 S 4.376634 4.448602 3.407717 4.813251 3.492900 18 O 3.315892 3.289183 2.263141 3.911323 2.248342 19 O 5.703315 5.340224 4.747680 6.184041 4.466212 16 17 18 19 16 H 0.000000 17 S 4.917098 0.000000 18 O 3.867865 1.406542 0.000000 19 O 5.581455 1.403477 2.632993 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.902404 -0.638328 -0.448530 2 6 0 -2.809770 -1.373962 -0.167272 3 6 0 -2.711239 1.454547 -0.069891 4 6 0 -3.850646 0.818152 -0.402778 5 1 0 -4.852838 -1.095935 -0.716565 6 1 0 -2.833682 -2.462991 -0.196781 7 1 0 -2.657474 2.542366 -0.029807 8 1 0 -4.763611 1.358298 -0.645878 9 6 0 -1.521152 -0.758023 0.194743 10 6 0 -1.474119 0.726604 0.262398 11 6 0 -0.449864 -1.527962 0.446936 12 6 0 -0.366420 1.400062 0.613073 13 1 0 0.522380 -1.126137 0.715033 14 1 0 -0.466812 -2.605203 0.409577 15 1 0 0.571199 0.916054 0.871904 16 1 0 -0.315301 2.475819 0.670729 17 16 0 3.684738 -0.247542 -0.201533 18 8 0 2.548819 -0.123119 0.618569 19 8 0 4.745431 0.542101 -0.671790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6064775 0.3175227 0.2930248 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 308.6618695640 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001908 0.000084 -0.000266 Ang= 0.22 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) = -0.155599485190E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9995 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 0.000037020 -0.000008332 0.000000645 2 6 -0.000046649 -0.000074569 0.000004728 3 6 -0.000068232 -0.000023775 -0.000056027 4 6 0.000009169 0.000020554 0.000008577 5 1 0.000001525 0.000008747 0.000002015 6 1 -0.000002684 0.000023433 0.000007908 7 1 0.000007742 -0.000010540 0.000003129 8 1 0.000005414 -0.000003064 0.000003012 9 6 -0.000056507 -0.000206093 0.000121959 10 6 -0.000222257 0.000023824 -0.000060850 11 6 0.000213631 -0.000068536 0.000134446 12 6 0.000154661 0.000296251 -0.000058209 13 1 0.000001136 0.000132557 0.000065617 14 1 -0.000068058 -0.000039447 -0.000065615 15 1 -0.000020219 -0.000004244 -0.000054335 16 1 0.000015472 0.000017722 -0.000017142 17 16 0.000103500 -0.000159375 -0.000004290 18 8 0.000096750 -0.000039525 -0.000164790 19 8 -0.000161413 0.000114412 0.000129221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296251 RMS 0.000092092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347224 RMS 0.000063811 Search for a local minimum. Step number 29 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -3.71D-06 DEPred=-2.57D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 2.9598D+00 1.5319D-01 Trust test= 1.44D+00 RLast= 5.11D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00029 0.00078 0.00168 0.00464 Eigenvalues --- 0.00743 0.00783 0.00995 0.01303 0.01518 Eigenvalues --- 0.01748 0.01917 0.02005 0.02037 0.02257 Eigenvalues --- 0.02290 0.02426 0.02846 0.03050 0.03167 Eigenvalues --- 0.03921 0.04597 0.06175 0.09124 0.10385 Eigenvalues --- 0.10882 0.11001 0.11050 0.12536 0.13809 Eigenvalues --- 0.14422 0.14627 0.16092 0.24795 0.26099 Eigenvalues --- 0.26139 0.26856 0.27424 0.27705 0.27971 Eigenvalues --- 0.28047 0.36588 0.38522 0.38934 0.42296 Eigenvalues --- 0.48721 0.57286 0.65748 0.71267 0.87010 Eigenvalues --- 0.90559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.65793063D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.21311 -0.82645 -0.28269 -0.38436 0.28039 Iteration 1 RMS(Cart)= 0.01524162 RMS(Int)= 0.00045351 Iteration 2 RMS(Cart)= 0.00050605 RMS(Int)= 0.00017883 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00017883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54525 -0.00002 0.00004 -0.00003 0.00004 2.54529 R2 2.75544 0.00003 -0.00014 0.00002 -0.00009 2.75535 R3 2.05674 -0.00001 0.00001 -0.00001 0.00000 2.05674 R4 2.05922 -0.00001 0.00003 0.00000 0.00003 2.05924 R5 2.78436 0.00003 0.00007 -0.00004 0.00002 2.78438 R6 2.54522 0.00000 -0.00002 0.00002 0.00001 2.54523 R7 2.05958 -0.00001 0.00008 -0.00002 0.00006 2.05964 R8 2.78424 0.00005 0.00004 0.00002 0.00004 2.78428 R9 2.05656 -0.00001 0.00001 0.00000 0.00001 2.05657 R10 2.80986 0.00032 -0.00076 0.00044 -0.00043 2.80942 R11 2.53819 0.00015 0.00028 -0.00017 0.00014 2.53833 R12 2.53781 0.00035 -0.00052 0.00038 -0.00025 2.53756 R13 2.05155 0.00008 -0.00025 0.00021 -0.00003 2.05151 R14 2.03717 -0.00003 0.00017 -0.00010 0.00007 2.03724 R15 8.27064 0.00000 0.01187 0.00412 0.01616 8.28680 R16 2.05310 0.00002 -0.00064 0.00016 -0.00052 2.05258 R17 2.03809 0.00002 0.00024 -0.00008 0.00016 2.03825 R18 4.24875 0.00006 0.00108 0.00011 0.00111 4.24986 R19 2.65798 -0.00013 -0.00033 0.00045 -0.00006 2.65792 R20 2.65219 -0.00014 -0.00021 0.00009 -0.00013 2.65206 A1 2.10623 0.00004 -0.00015 0.00001 -0.00013 2.10610 A2 2.12963 -0.00002 0.00001 0.00001 0.00002 2.12965 A3 2.04733 -0.00002 0.00014 -0.00003 0.00011 2.04744 A4 2.12044 0.00002 -0.00032 0.00008 -0.00022 2.12022 A5 2.13231 -0.00002 0.00033 -0.00005 0.00024 2.13255 A6 2.03043 0.00000 -0.00001 -0.00003 -0.00002 2.03042 A7 2.12049 0.00001 -0.00020 -0.00001 -0.00018 2.12031 A8 2.13249 -0.00001 0.00020 0.00006 0.00019 2.13268 A9 2.03021 0.00000 0.00001 -0.00005 -0.00001 2.03019 A10 2.10569 0.00004 -0.00020 0.00010 -0.00011 2.10558 A11 2.04765 -0.00003 0.00016 -0.00006 0.00010 2.04775 A12 2.12984 -0.00002 0.00004 -0.00004 0.00001 2.12985 A13 2.04455 -0.00001 -0.00017 0.00018 -0.00001 2.04454 A14 2.09908 0.00000 -0.00130 0.00045 -0.00071 2.09837 A15 2.13955 0.00001 0.00147 -0.00064 0.00072 2.14027 A16 2.04484 -0.00005 0.00018 -0.00018 0.00006 2.04490 A17 2.09867 0.00004 -0.00127 0.00018 -0.00088 2.09779 A18 2.13966 0.00001 0.00109 0.00000 0.00083 2.14049 A19 2.15135 -0.00004 -0.00044 0.00071 -0.00015 2.15119 A20 2.15768 -0.00003 0.00024 0.00006 0.00035 2.15803 A21 2.16272 -0.00005 0.00120 0.00156 0.00309 2.16581 A22 1.97414 0.00007 0.00019 -0.00077 -0.00020 1.97394 A23 0.40848 0.00008 0.00209 0.00218 0.00394 0.41242 A24 1.87765 0.00005 -0.00118 -0.00285 -0.00443 1.87322 A25 2.15392 -0.00007 0.00237 -0.00057 0.00152 2.15544 A26 2.15706 0.00005 -0.00102 0.00020 -0.00068 2.15638 A27 1.97220 0.00001 -0.00135 0.00037 -0.00084 1.97136 A28 2.78805 0.00002 0.01435 0.00909 0.02360 2.81165 A29 0.60334 0.00006 -0.00639 -0.00731 -0.01357 0.58977 A30 2.76038 -0.00004 0.00436 -0.00235 0.00126 2.76164 A31 2.42789 -0.00010 -0.00100 -0.00017 -0.00091 2.42698 A32 2.52688 -0.00004 -0.00018 -0.00221 -0.00289 2.52399 D1 3.14089 -0.00001 0.00034 -0.00039 -0.00001 3.14088 D2 -0.00151 0.00000 0.00068 0.00027 0.00094 -0.00057 D3 -0.00020 0.00000 0.00014 -0.00020 -0.00004 -0.00024 D4 3.14059 0.00001 0.00048 0.00046 0.00091 3.14150 D5 -0.00755 0.00000 0.00350 0.00188 0.00534 -0.00221 D6 3.13514 0.00000 0.00348 0.00178 0.00525 3.14039 D7 3.13356 0.00000 0.00369 0.00170 0.00537 3.13893 D8 -0.00694 -0.00001 0.00367 0.00160 0.00528 -0.00165 D9 0.01792 -0.00001 -0.00826 -0.00437 -0.01256 0.00536 D10 -3.12281 0.00000 -0.00808 -0.00531 -0.01331 -3.13612 D11 -3.12444 0.00001 -0.00794 -0.00374 -0.01165 -3.13609 D12 0.01801 0.00002 -0.00776 -0.00468 -0.01241 0.00561 D13 -3.13985 -0.00001 -0.00016 -0.00017 -0.00027 -3.14012 D14 0.00059 0.00000 -0.00014 -0.00006 -0.00017 0.00042 D15 -0.00100 -0.00001 0.00045 0.00038 0.00084 -0.00016 D16 3.13944 0.00000 0.00047 0.00048 0.00093 3.14037 D17 0.01743 0.00001 -0.00802 -0.00448 -0.01246 0.00497 D18 -3.12008 -0.00002 -0.00815 -0.00547 -0.01349 -3.13357 D19 -3.12677 0.00001 -0.00745 -0.00396 -0.01141 -3.13818 D20 0.01890 -0.00002 -0.00757 -0.00495 -0.01244 0.00646 D21 -0.02497 0.00000 0.01151 0.00625 0.01767 -0.00730 D22 3.11244 0.00003 0.01163 0.00726 0.01872 3.13117 D23 3.11574 -0.00001 0.01133 0.00721 0.01844 3.13418 D24 -0.03003 0.00002 0.01145 0.00822 0.01949 -0.01054 D25 3.13878 0.00006 0.00232 0.00008 0.00249 3.14126 D26 -0.00869 0.00003 0.00015 0.00111 0.00115 -0.00754 D27 2.64706 -0.00002 0.00068 -0.00291 -0.00267 2.64440 D28 -0.00191 0.00007 0.00251 -0.00091 0.00169 -0.00022 D29 3.13381 0.00004 0.00034 0.00012 0.00036 3.13417 D30 -0.49362 -0.00001 0.00087 -0.00391 -0.00346 -0.49708 D31 3.13707 0.00005 -0.00090 0.00188 0.00075 3.13783 D32 -0.00045 0.00001 0.00034 0.00107 0.00134 0.00089 D33 -0.00021 0.00002 -0.00103 0.00084 -0.00033 -0.00054 D34 -3.13773 -0.00002 0.00021 0.00003 0.00025 -3.13748 D35 1.30009 -0.00002 -0.00962 0.00115 -0.00856 1.29154 D36 -0.23094 0.00009 0.01480 0.01670 0.03153 -0.19941 D37 -0.38145 -0.00006 -0.00470 0.00196 -0.00295 -0.38439 D38 -1.91248 0.00004 0.01973 0.01750 0.03713 -1.87534 D39 -2.26162 -0.00008 -0.00913 -0.00183 -0.01105 -2.27267 D40 2.49054 0.00003 0.01529 0.01372 0.02903 2.51956 D41 1.38892 -0.00003 -0.02661 -0.01467 -0.04118 1.34774 D42 -1.75635 0.00000 -0.02772 -0.01394 -0.04171 -1.79806 D43 0.56212 -0.00001 0.04153 0.02917 0.07082 0.63294 D44 -1.44912 -0.00005 -0.01447 -0.01334 -0.02824 -1.47735 D45 1.08856 -0.00003 -0.00736 -0.01682 -0.02371 1.06485 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.065402 0.001800 NO RMS Displacement 0.015632 0.001200 NO Predicted change in Energy=-4.945529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161740 -1.393115 0.512799 2 6 0 -1.918628 -1.505056 1.019066 3 6 0 -2.624731 0.708235 -0.599750 4 6 0 -3.525112 -0.254145 -0.321872 5 1 0 -3.932190 -2.137526 0.704712 6 1 0 -1.633033 -2.350216 1.644845 7 1 0 -2.881875 1.566123 -1.220893 8 1 0 -4.543839 -0.218945 -0.703089 9 6 0 -0.872819 -0.499593 0.761528 10 6 0 -1.245127 0.664940 -0.084330 11 6 0 0.356144 -0.653773 1.281278 12 6 0 -0.382806 1.651196 -0.379054 13 1 0 1.162691 0.055455 1.123053 14 1 0 0.641933 -1.487729 1.901806 15 1 0 0.643960 1.675276 -0.025558 16 1 0 -0.638138 2.504154 -0.987852 17 16 0 4.014601 0.927268 -0.547886 18 8 0 2.839743 1.227983 0.164543 19 8 0 4.837782 1.504673 -1.526935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346909 0.000000 3 C 2.437584 2.831573 0.000000 4 C 1.458071 2.437968 1.346876 0.000000 5 H 1.088380 2.133839 3.392554 2.183280 0.000000 6 H 2.129439 1.089705 3.921197 3.441141 2.493032 7 H 3.441091 3.921403 1.089914 2.129640 4.304432 8 H 2.183405 3.392880 2.133850 1.088287 2.457025 9 C 2.469698 1.473431 2.526089 2.875528 3.470707 10 C 2.874989 2.525861 1.473377 2.469712 3.961908 11 C 3.675962 2.442954 3.778750 4.218287 4.574250 12 C 4.217310 3.778282 2.442153 3.675279 5.303498 13 H 4.601246 3.455508 4.211738 4.915196 5.562552 14 H 4.050459 2.708505 4.663811 4.881674 4.772617 15 H 4.918151 4.215757 3.456763 4.603437 6.000992 16 H 4.879470 4.662740 2.706012 4.048007 5.938076 17 S 7.616370 6.601117 6.643146 7.635057 8.608917 18 O 6.558143 5.553540 5.542090 6.553219 7.581392 19 O 8.749288 7.822382 7.561950 8.630389 9.754910 6 7 8 9 10 6 H 0.000000 7 H 5.010964 0.000000 8 H 4.304404 2.493334 0.000000 9 C 2.187002 3.497639 3.962355 0.000000 10 C 3.497382 2.186972 3.470680 1.486683 0.000000 11 C 2.639493 4.655488 5.304396 1.343228 2.483538 12 C 4.655161 2.638423 4.573469 2.483331 1.342817 13 H 3.724995 4.912709 5.997880 2.140578 2.761672 14 H 2.446504 5.611994 5.940330 2.138017 3.484210 15 H 4.917268 3.724547 5.564205 2.765895 2.143101 16 H 5.611222 2.443064 4.769786 3.483949 2.137169 17 S 6.888086 6.958624 8.636248 5.257125 5.286628 18 O 5.916124 5.896667 7.573880 4.138118 4.130994 19 O 8.172625 7.725965 9.574152 6.470325 6.307776 11 12 13 14 15 11 C 0.000000 12 C 2.935240 0.000000 13 H 1.085614 2.681655 0.000000 14 H 1.078059 4.013136 1.805287 0.000000 15 H 2.686099 1.086181 2.052366 3.703962 0.000000 16 H 4.013733 1.078595 3.700679 5.091545 1.804667 17 S 4.385184 4.459794 3.418404 4.817477 3.491928 18 O 3.310040 3.295365 2.259661 3.901736 2.248927 19 O 5.712270 5.347302 4.756991 6.189982 4.457733 16 17 18 19 16 H 0.000000 17 S 4.932355 0.000000 18 O 3.879727 1.406512 0.000000 19 O 5.592430 1.403410 2.632454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906343 -0.644898 -0.443937 2 6 0 -2.808498 -1.375884 -0.170881 3 6 0 -2.724312 1.452321 -0.061451 4 6 0 -3.862811 0.811484 -0.388902 5 1 0 -4.854927 -1.106344 -0.711944 6 1 0 -2.826342 -2.464831 -0.207395 7 1 0 -2.676645 2.540193 -0.014818 8 1 0 -4.780926 1.347870 -0.620688 9 6 0 -1.522520 -0.755049 0.192194 10 6 0 -1.479771 0.729715 0.254457 11 6 0 -0.450465 -1.521946 0.450707 12 6 0 -0.369670 1.409106 0.585001 13 1 0 0.519588 -1.117096 0.722092 14 1 0 -0.464660 -2.599382 0.416894 15 1 0 0.574475 0.931654 0.830803 16 1 0 -0.323132 2.485379 0.638278 17 16 0 3.695742 -0.249422 -0.196969 18 8 0 2.546575 -0.125353 0.604466 19 8 0 4.759305 0.543380 -0.655073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6240932 0.3163516 0.2917669 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 308.5775215849 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001099 0.000111 -0.000326 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155665268669E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9995 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 0.000062215 -0.000022696 0.000008652 2 6 -0.000106409 -0.000113561 0.000008219 3 6 -0.000144320 -0.000051416 -0.000096029 4 6 0.000011500 0.000039883 0.000006443 5 1 0.000004774 0.000017198 0.000002499 6 1 0.000000199 0.000029747 0.000014374 7 1 0.000012232 -0.000019015 0.000006477 8 1 0.000010894 -0.000005832 0.000005432 9 6 0.000051315 -0.000400963 0.000189860 10 6 -0.000310981 0.000011988 -0.000028814 11 6 0.000123092 0.000075388 0.000163775 12 6 0.000227379 0.000517771 -0.000129833 13 1 0.000053029 0.000118781 0.000002259 14 1 -0.000095716 -0.000035325 -0.000106321 15 1 0.000038012 -0.000122472 0.000033960 16 1 0.000022915 0.000022983 -0.000033515 17 16 0.000078968 -0.000191603 0.000039052 18 8 0.000039508 -0.000008313 -0.000128961 19 8 -0.000078607 0.000137457 0.000042471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517771 RMS 0.000125294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535473 RMS 0.000080581 Search for a local minimum. Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -6.58D-06 DEPred=-4.95D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.9598D+00 3.9201D-01 Trust test= 1.33D+00 RLast= 1.31D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00026 0.00074 0.00165 0.00453 Eigenvalues --- 0.00731 0.00783 0.00988 0.01278 0.01441 Eigenvalues --- 0.01769 0.01936 0.02004 0.02093 0.02256 Eigenvalues --- 0.02289 0.02371 0.02842 0.03050 0.03167 Eigenvalues --- 0.03861 0.04677 0.06095 0.09122 0.10385 Eigenvalues --- 0.10883 0.11000 0.11049 0.12568 0.13905 Eigenvalues --- 0.14445 0.14630 0.16115 0.24846 0.26101 Eigenvalues --- 0.26137 0.26897 0.27449 0.27708 0.27973 Eigenvalues --- 0.28080 0.36492 0.38631 0.38925 0.42230 Eigenvalues --- 0.48723 0.56957 0.65762 0.71262 0.86882 Eigenvalues --- 0.91884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.00203698D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.54211 -4.83507 1.87385 0.51034 -0.09123 Iteration 1 RMS(Cart)= 0.01930067 RMS(Int)= 0.00110360 Iteration 2 RMS(Cart)= 0.00085429 RMS(Int)= 0.00024052 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00024051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54529 -0.00005 0.00002 -0.00008 -0.00002 2.54527 R2 2.75535 0.00005 0.00000 -0.00004 0.00001 2.75536 R3 2.05674 -0.00001 -0.00002 -0.00002 -0.00004 2.05670 R4 2.05924 -0.00001 0.00002 -0.00004 -0.00002 2.05922 R5 2.78438 0.00007 -0.00001 0.00006 0.00003 2.78441 R6 2.54523 -0.00001 0.00004 -0.00009 -0.00003 2.54520 R7 2.05964 -0.00002 0.00002 -0.00006 -0.00004 2.05960 R8 2.78428 0.00011 0.00007 0.00001 0.00005 2.78433 R9 2.05657 -0.00001 0.00001 -0.00002 0.00000 2.05656 R10 2.80942 0.00041 0.00017 0.00016 0.00033 2.80976 R11 2.53833 0.00007 0.00016 -0.00015 0.00013 2.53846 R12 2.53756 0.00054 0.00011 0.00021 0.00027 2.53782 R13 2.05151 0.00012 0.00025 0.00011 0.00036 2.05188 R14 2.03724 -0.00006 0.00001 -0.00004 -0.00003 2.03720 R15 8.28680 0.00000 0.03037 0.00661 0.03706 8.32385 R16 2.05258 0.00008 -0.00070 0.00062 -0.00020 2.05239 R17 2.03825 0.00003 0.00010 -0.00011 -0.00001 2.03824 R18 4.24986 0.00004 0.00887 0.00328 0.01203 4.26189 R19 2.65792 -0.00007 0.00039 0.00000 0.00031 2.65823 R20 2.65206 -0.00002 0.00005 0.00018 0.00023 2.65229 A1 2.10610 0.00006 -0.00011 0.00009 0.00000 2.10610 A2 2.12965 -0.00002 0.00004 0.00000 0.00003 2.12967 A3 2.04744 -0.00003 0.00007 -0.00009 -0.00003 2.04741 A4 2.12022 0.00002 -0.00006 0.00010 0.00006 2.12028 A5 2.13255 -0.00002 0.00010 -0.00005 0.00000 2.13254 A6 2.03042 0.00000 -0.00004 -0.00005 -0.00006 2.03036 A7 2.12031 0.00001 -0.00012 0.00012 0.00004 2.12035 A8 2.13268 -0.00001 0.00016 -0.00010 -0.00002 2.13266 A9 2.03019 0.00000 -0.00004 -0.00002 -0.00002 2.03018 A10 2.10558 0.00006 0.00002 0.00006 0.00008 2.10566 A11 2.04775 -0.00004 0.00001 -0.00007 -0.00006 2.04769 A12 2.12985 -0.00003 -0.00003 0.00001 -0.00002 2.12983 A13 2.04454 0.00000 0.00010 -0.00009 -0.00003 2.04451 A14 2.09837 0.00002 -0.00014 -0.00019 -0.00015 2.09822 A15 2.14027 -0.00001 0.00004 0.00028 0.00018 2.14045 A16 2.04490 -0.00008 -0.00022 0.00009 -0.00009 2.04481 A17 2.09779 0.00010 -0.00047 0.00013 -0.00005 2.09774 A18 2.14049 -0.00002 0.00069 -0.00022 0.00014 2.14063 A19 2.15119 0.00004 0.00049 0.00051 0.00097 2.15217 A20 2.15803 -0.00010 0.00012 -0.00093 -0.00077 2.15726 A21 2.16581 0.00003 -0.00069 0.00241 0.00174 2.16755 A22 1.97394 0.00006 -0.00062 0.00044 -0.00020 1.97374 A23 0.41242 0.00004 0.00865 -0.00317 0.00547 0.41789 A24 1.87322 0.00004 -0.00257 -0.00090 -0.00352 1.86971 A25 2.15544 -0.00010 0.00047 0.00022 0.00011 2.15555 A26 2.15638 0.00008 -0.00026 -0.00018 -0.00016 2.15622 A27 1.97136 0.00003 -0.00020 -0.00004 0.00005 1.97141 A28 2.81165 0.00003 0.02592 0.00306 0.02819 2.83984 A29 0.58977 0.00005 -0.02695 -0.00239 -0.03080 0.55897 A30 2.76164 -0.00002 -0.01691 0.00329 -0.01425 2.74739 A31 2.42698 -0.00008 -0.00142 -0.00112 -0.00316 2.42382 A32 2.52399 -0.00003 -0.01622 0.00363 -0.01267 2.51132 D1 3.14088 -0.00001 -0.00030 -0.00020 -0.00055 3.14033 D2 -0.00057 0.00000 0.00117 0.00002 0.00117 0.00060 D3 -0.00024 0.00000 -0.00015 -0.00007 -0.00024 -0.00048 D4 3.14150 0.00001 0.00132 0.00015 0.00147 -3.14022 D5 -0.00221 0.00000 0.00670 -0.00031 0.00640 0.00419 D6 3.14039 0.00000 0.00646 -0.00038 0.00610 -3.13669 D7 3.13893 0.00000 0.00655 -0.00044 0.00611 -3.13814 D8 -0.00165 -0.00001 0.00632 -0.00051 0.00581 0.00416 D9 0.00536 0.00001 -0.01573 0.00054 -0.01519 -0.00983 D10 -3.13612 0.00001 -0.01702 0.00022 -0.01688 3.13018 D11 -3.13609 0.00002 -0.01433 0.00075 -0.01357 3.13353 D12 0.00561 0.00002 -0.01562 0.00044 -0.01525 -0.00964 D13 -3.14012 -0.00001 -0.00049 -0.00005 -0.00054 -3.14066 D14 0.00042 0.00000 -0.00024 0.00003 -0.00022 0.00020 D15 -0.00016 -0.00001 0.00106 0.00001 0.00108 0.00092 D16 3.14037 -0.00001 0.00130 0.00008 0.00140 -3.14141 D17 0.00497 0.00002 -0.01563 0.00055 -0.01512 -0.01014 D18 -3.13357 -0.00001 -0.01765 -0.00013 -0.01778 3.13183 D19 -3.13818 0.00002 -0.01416 0.00060 -0.01357 3.13143 D20 0.00646 -0.00001 -0.01618 -0.00007 -0.01624 -0.00978 D21 -0.00730 -0.00002 0.02214 -0.00079 0.02138 0.01408 D22 3.13117 0.00001 0.02421 -0.00010 0.02412 -3.12790 D23 3.13418 -0.00002 0.02347 -0.00047 0.02311 -3.12589 D24 -0.01054 0.00001 0.02553 0.00022 0.02585 0.01531 D25 3.14126 0.00003 0.00327 -0.00015 0.00317 -3.13875 D26 -0.00754 0.00004 0.00187 0.00198 0.00379 -0.00375 D27 2.64440 -0.00003 -0.00723 0.00329 -0.00390 2.64050 D28 -0.00022 0.00003 0.00191 -0.00048 0.00139 0.00118 D29 3.13417 0.00004 0.00051 0.00165 0.00201 3.13618 D30 -0.49708 -0.00003 -0.00859 0.00296 -0.00568 -0.50276 D31 3.13783 0.00006 0.00268 0.00115 0.00403 -3.14133 D32 0.00089 0.00001 0.00239 0.00037 0.00283 0.00372 D33 -0.00054 0.00003 0.00055 0.00043 0.00121 0.00067 D34 -3.13748 -0.00002 0.00026 -0.00034 0.00001 -3.13747 D35 1.29154 0.00002 0.01212 -0.00770 0.00425 1.29578 D36 -0.19941 0.00009 0.06231 0.00772 0.06977 -0.12965 D37 -0.38439 -0.00003 0.00543 -0.00223 0.00324 -0.38115 D38 -1.87534 0.00005 0.05562 0.01319 0.06876 -1.80659 D39 -2.27267 -0.00008 0.00483 -0.00674 -0.00197 -2.27465 D40 2.51956 0.00000 0.05503 0.00868 0.06354 2.58311 D41 1.34774 -0.00002 -0.06063 -0.00391 -0.06447 1.28327 D42 -1.79806 0.00003 -0.06037 -0.00321 -0.06339 -1.86145 D43 0.63294 -0.00003 0.12158 0.00857 0.13060 0.76354 D44 -1.47735 -0.00006 -0.04500 -0.00684 -0.05176 -1.52912 D45 1.06485 -0.00004 -0.06973 0.00051 -0.06840 0.99645 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.077411 0.001800 NO RMS Displacement 0.019788 0.001200 NO Predicted change in Energy=-2.503975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163835 -1.393531 0.513875 2 6 0 -1.917794 -1.509148 1.012018 3 6 0 -2.632372 0.714146 -0.589431 4 6 0 -3.532612 -0.247517 -0.308702 5 1 0 -3.932844 -2.139888 0.703880 6 1 0 -1.628239 -2.359293 1.629144 7 1 0 -2.893404 1.576950 -1.202046 8 1 0 -4.555185 -0.206710 -0.678893 9 6 0 -0.874434 -0.500103 0.758501 10 6 0 -1.247040 0.662393 -0.090332 11 6 0 0.352031 -0.648509 1.285945 12 6 0 -0.379185 1.637999 -0.404271 13 1 0 1.156750 0.064448 1.133970 14 1 0 0.637483 -1.482105 1.907079 15 1 0 0.652919 1.653811 -0.066521 16 1 0 -0.634855 2.489153 -1.015437 17 16 0 4.037483 0.934791 -0.534166 18 8 0 2.848328 1.195261 0.170677 19 8 0 4.843617 1.543059 -1.508877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346897 0.000000 3 C 2.437631 2.831660 0.000000 4 C 1.458074 2.437960 1.346862 0.000000 5 H 1.088358 2.133825 3.392549 2.183249 0.000000 6 H 2.129454 1.089693 3.921273 3.441145 2.493082 7 H 3.441116 3.921466 1.089892 2.129631 4.304401 8 H 2.183368 3.392839 2.133821 1.088285 2.456938 9 C 2.469699 1.473446 2.526197 2.875523 3.470699 10 C 2.875065 2.526001 1.473405 2.469708 3.961956 11 C 3.675931 2.442917 3.778959 4.218311 4.574185 12 C 4.217517 3.778588 2.442261 3.675378 5.303670 13 H 4.601922 3.455995 4.213036 4.916172 5.563097 14 H 4.049553 2.707638 4.663479 4.880941 4.771609 15 H 4.918411 4.216174 3.456810 4.603516 6.001240 16 H 4.879526 4.662930 2.705957 4.047941 5.938080 17 S 7.640580 6.620336 6.673732 7.665182 8.632064 18 O 6.554826 5.544150 5.554035 6.559558 7.575739 19 O 8.765522 7.835021 7.577789 8.649150 9.771727 6 7 8 9 10 6 H 0.000000 7 H 5.011016 0.000000 8 H 4.304377 2.493321 0.000000 9 C 2.186967 3.497733 3.962337 0.000000 10 C 3.497498 2.186970 3.470673 1.486860 0.000000 11 C 2.639325 4.655708 5.304390 1.343294 2.483875 12 C 4.655454 2.638460 4.573549 2.483705 1.342958 13 H 3.725034 4.914101 5.998851 2.141356 2.763090 14 H 2.445444 5.611741 5.939502 2.137627 3.484243 15 H 4.917719 3.724477 5.564251 2.766372 2.143203 16 H 5.611420 2.442945 4.769688 3.484237 2.137204 17 S 6.901543 6.992541 8.669367 5.277958 5.310120 18 O 5.899290 5.915873 7.582830 4.132645 4.138129 19 O 8.182936 7.743177 9.596252 6.481637 6.315374 11 12 13 14 15 11 C 0.000000 12 C 2.935920 0.000000 13 H 1.085807 2.683532 0.000000 14 H 1.078041 4.013851 1.805315 0.000000 15 H 2.687076 1.086076 2.054532 3.705308 0.000000 16 H 4.014378 1.078589 3.702566 5.092233 1.804605 17 S 4.404793 4.474185 3.440755 4.833329 3.491555 18 O 3.297697 3.308084 2.251246 3.882166 2.255295 19 O 5.726111 5.339178 4.771155 6.205799 4.433352 16 17 18 19 16 H 0.000000 17 S 4.947566 0.000000 18 O 3.900460 1.406676 0.000000 19 O 5.581419 1.403533 2.631168 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.912443 -0.646043 -0.440959 2 6 0 -2.810484 -1.375164 -0.179804 3 6 0 -2.736603 1.452359 -0.045797 4 6 0 -3.875168 0.809805 -0.369573 5 1 0 -4.859928 -1.108630 -0.710792 6 1 0 -2.823701 -2.463707 -0.228086 7 1 0 -2.693476 2.539841 0.012407 8 1 0 -4.797938 1.344383 -0.586567 9 6 0 -1.526423 -0.752799 0.187471 10 6 0 -1.485291 0.732241 0.248433 11 6 0 -0.455216 -1.518735 0.452605 12 6 0 -0.369991 1.414121 0.556140 13 1 0 0.513292 -1.113893 0.730224 14 1 0 -0.468821 -2.596129 0.417824 15 1 0 0.580178 0.938903 0.781771 16 1 0 -0.324781 2.490509 0.608085 17 16 0 3.713977 -0.252635 -0.193163 18 8 0 2.543466 -0.152593 0.580551 19 8 0 4.766691 0.567113 -0.628720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6403361 0.3150248 0.2902342 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 308.4739473043 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001657 0.000090 -0.000194 Ang= -0.19 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) = -0.155736819044E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9995 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 0.000044548 -0.000015099 0.000016216 2 6 -0.000087146 -0.000081193 0.000004394 3 6 -0.000110793 -0.000032387 -0.000058188 4 6 0.000004455 0.000020513 -0.000001805 5 1 0.000004336 0.000011581 -0.000000440 6 1 -0.000002409 0.000017929 0.000007134 7 1 0.000007914 -0.000011557 0.000008453 8 1 0.000008333 -0.000004531 0.000004958 9 6 0.000137369 -0.000254373 0.000133236 10 6 -0.000147715 0.000019285 -0.000010405 11 6 -0.000010333 0.000071189 0.000130684 12 6 0.000172303 0.000362383 -0.000145861 13 1 -0.000004133 0.000059508 -0.000071667 14 1 -0.000050724 -0.000028209 -0.000051766 15 1 -0.000005316 -0.000140628 0.000120896 16 1 0.000014208 0.000015901 -0.000022987 17 16 -0.000006705 -0.000130208 0.000063527 18 8 0.000040205 0.000018316 -0.000131377 19 8 -0.000008397 0.000101582 0.000004997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362383 RMS 0.000090197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327832 RMS 0.000050536 Search for a local minimum. Step number 31 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -7.16D-06 DEPred=-2.50D-06 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.9598D+00 6.9947D-01 Trust test= 2.86D+00 RLast= 2.33D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00022 0.00082 0.00171 0.00443 Eigenvalues --- 0.00708 0.00784 0.00970 0.01245 0.01423 Eigenvalues --- 0.01749 0.01937 0.01995 0.02108 0.02258 Eigenvalues --- 0.02287 0.02326 0.02836 0.03050 0.03137 Eigenvalues --- 0.03903 0.04676 0.05984 0.09119 0.10382 Eigenvalues --- 0.10883 0.11000 0.11043 0.12555 0.13943 Eigenvalues --- 0.14472 0.14632 0.16134 0.24834 0.26099 Eigenvalues --- 0.26113 0.26783 0.27416 0.27710 0.27965 Eigenvalues --- 0.27994 0.36223 0.38725 0.38907 0.42119 Eigenvalues --- 0.48749 0.56814 0.65779 0.71121 0.86270 Eigenvalues --- 0.89632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.93225317D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24711 -0.46685 0.47989 -0.10747 -0.15268 Iteration 1 RMS(Cart)= 0.01054355 RMS(Int)= 0.00013112 Iteration 2 RMS(Cart)= 0.00013200 RMS(Int)= 0.00010327 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54527 -0.00004 0.00000 -0.00005 -0.00003 2.54524 R2 2.75536 0.00003 -0.00002 -0.00002 0.00000 2.75536 R3 2.05670 -0.00001 -0.00001 0.00000 -0.00001 2.05669 R4 2.05922 -0.00001 0.00000 -0.00001 -0.00001 2.05921 R5 2.78441 0.00006 0.00000 -0.00003 -0.00005 2.78436 R6 2.54520 0.00000 -0.00001 0.00002 0.00003 2.54523 R7 2.05960 -0.00002 0.00000 -0.00002 -0.00002 2.05958 R8 2.78433 0.00009 0.00001 0.00004 0.00003 2.78436 R9 2.05656 -0.00001 0.00000 -0.00001 -0.00001 2.05655 R10 2.80976 0.00026 -0.00009 0.00019 0.00004 2.80980 R11 2.53846 -0.00006 0.00002 -0.00029 -0.00029 2.53817 R12 2.53782 0.00033 -0.00004 0.00034 0.00028 2.53810 R13 2.05188 0.00005 0.00004 0.00006 0.00010 2.05197 R14 2.03720 -0.00002 0.00000 -0.00005 -0.00005 2.03715 R15 8.32385 0.00001 0.00716 0.01027 0.01746 8.34131 R16 2.05239 0.00003 -0.00002 0.00025 0.00024 2.05263 R17 2.03824 0.00002 0.00001 -0.00004 -0.00003 2.03821 R18 4.26189 0.00000 0.00155 0.00179 0.00334 4.26522 R19 2.65823 -0.00007 -0.00001 0.00031 0.00027 2.65850 R20 2.65229 0.00004 0.00002 0.00013 0.00014 2.65244 A1 2.10610 0.00003 -0.00001 -0.00002 -0.00003 2.10606 A2 2.12967 -0.00001 0.00001 0.00002 0.00002 2.12970 A3 2.04741 -0.00002 0.00001 0.00000 0.00001 2.04742 A4 2.12028 0.00001 -0.00002 0.00005 0.00006 2.12034 A5 2.13254 -0.00001 0.00003 -0.00007 -0.00009 2.13246 A6 2.03036 0.00000 -0.00001 0.00001 0.00003 2.03039 A7 2.12035 0.00000 -0.00001 -0.00003 -0.00001 2.12034 A8 2.13266 0.00000 0.00001 0.00010 0.00005 2.13270 A9 2.03018 0.00000 0.00000 -0.00007 -0.00004 2.03014 A10 2.10566 0.00004 -0.00001 0.00006 0.00004 2.10571 A11 2.04769 -0.00003 0.00001 -0.00004 -0.00003 2.04766 A12 2.12983 -0.00002 0.00000 -0.00002 -0.00002 2.12981 A13 2.04451 0.00000 -0.00002 0.00021 0.00019 2.04471 A14 2.09822 0.00001 -0.00015 0.00038 0.00041 2.09863 A15 2.14045 -0.00001 0.00017 -0.00059 -0.00061 2.13984 A16 2.04481 -0.00006 0.00004 -0.00026 -0.00022 2.04459 A17 2.09774 0.00006 -0.00011 -0.00016 -0.00009 2.09766 A18 2.14063 0.00000 0.00008 0.00042 0.00031 2.14094 A19 2.15217 0.00001 0.00032 -0.00042 -0.00017 2.15200 A20 2.15726 -0.00005 -0.00014 0.00022 0.00014 2.15740 A21 2.16755 0.00002 0.00213 0.00274 0.00474 2.17229 A22 1.97374 0.00004 -0.00017 0.00020 0.00003 1.97377 A23 0.41789 0.00000 -0.00050 -0.00353 -0.00398 0.41391 A24 1.86971 0.00002 -0.00181 -0.00146 -0.00321 1.86650 A25 2.15555 -0.00007 0.00031 0.00040 0.00048 2.15603 A26 2.15622 0.00005 -0.00016 -0.00025 -0.00029 2.15593 A27 1.97141 0.00002 -0.00015 -0.00016 -0.00019 1.97122 A28 2.83984 -0.00001 0.00820 0.00126 0.00931 2.84915 A29 0.55897 0.00003 -0.00565 -0.00260 -0.00809 0.55089 A30 2.74739 0.00000 0.00185 0.00788 0.00936 2.75676 A31 2.42382 -0.00004 -0.00044 0.00089 0.00111 2.42493 A32 2.51132 0.00000 0.00031 0.00696 0.00719 2.51851 D1 3.14033 0.00000 -0.00005 -0.00009 -0.00014 3.14020 D2 0.00060 0.00000 0.00027 -0.00009 0.00018 0.00078 D3 -0.00048 0.00000 -0.00002 -0.00004 -0.00006 -0.00054 D4 -3.14022 0.00000 0.00030 -0.00004 0.00026 -3.13995 D5 0.00419 0.00000 0.00148 -0.00025 0.00122 0.00541 D6 -3.13669 0.00000 0.00143 -0.00023 0.00119 -3.13550 D7 -3.13814 0.00000 0.00145 -0.00031 0.00115 -3.13700 D8 0.00416 0.00000 0.00140 -0.00028 0.00112 0.00527 D9 -0.00983 0.00001 -0.00351 0.00063 -0.00288 -0.01271 D10 3.13018 0.00000 -0.00388 0.00049 -0.00338 3.12681 D11 3.13353 0.00001 -0.00320 0.00062 -0.00258 3.13095 D12 -0.00964 0.00001 -0.00357 0.00049 -0.00307 -0.01272 D13 -3.14066 0.00000 -0.00010 0.00007 -0.00003 -3.14069 D14 0.00020 0.00000 -0.00005 0.00005 0.00000 0.00020 D15 0.00092 0.00000 0.00024 0.00003 0.00027 0.00118 D16 -3.14141 0.00000 0.00030 0.00001 0.00030 -3.14112 D17 -0.01014 0.00001 -0.00348 0.00051 -0.00296 -0.01310 D18 3.13183 0.00000 -0.00397 0.00042 -0.00355 3.12828 D19 3.13143 0.00001 -0.00315 0.00047 -0.00268 3.12876 D20 -0.00978 0.00000 -0.00364 0.00037 -0.00327 -0.01305 D21 0.01408 -0.00001 0.00493 -0.00081 0.00412 0.01820 D22 -3.12790 -0.00001 0.00543 -0.00071 0.00473 -3.12318 D23 -3.12589 -0.00001 0.00531 -0.00067 0.00462 -3.12127 D24 0.01531 0.00000 0.00581 -0.00058 0.00524 0.02054 D25 -3.13875 -0.00001 0.00058 -0.00013 0.00042 -3.13833 D26 -0.00375 0.00002 0.00080 0.00033 0.00112 -0.00262 D27 2.64050 -0.00002 0.00079 0.00390 0.00472 2.64522 D28 0.00118 -0.00002 0.00019 -0.00027 -0.00010 0.00107 D29 3.13618 0.00002 0.00041 0.00019 0.00060 3.13678 D30 -0.50276 -0.00002 0.00040 0.00376 0.00420 -0.49856 D31 -3.14133 0.00002 0.00056 0.00013 0.00067 -3.14066 D32 0.00372 0.00000 0.00050 -0.00003 0.00042 0.00415 D33 0.00067 0.00002 0.00004 0.00003 0.00004 0.00071 D34 -3.13747 0.00000 -0.00002 -0.00013 -0.00020 -3.13767 D35 1.29578 0.00000 -0.00554 -0.01172 -0.01741 1.27837 D36 -0.12965 0.00005 0.01227 0.00780 0.02013 -0.10952 D37 -0.38115 0.00001 -0.00149 -0.00310 -0.00471 -0.38586 D38 -1.80659 0.00005 0.01632 0.01642 0.03283 -1.77376 D39 -2.27465 -0.00005 -0.00533 -0.00844 -0.01389 -2.28853 D40 2.58311 0.00000 0.01249 0.01108 0.02365 2.60676 D41 1.28327 0.00001 -0.01398 -0.00041 -0.01450 1.26877 D42 -1.86145 0.00003 -0.01392 -0.00026 -0.01428 -1.87573 D43 0.76354 -0.00003 0.02559 0.00608 0.03154 0.79508 D44 -1.52912 -0.00005 -0.01148 -0.01032 -0.02166 -1.55078 D45 0.99645 -0.00001 -0.00675 0.00438 -0.00240 0.99405 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.046520 0.001800 NO RMS Displacement 0.010656 0.001200 NO Predicted change in Energy=-1.185159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167319 -1.392539 0.518637 2 6 0 -1.919501 -1.510169 1.011798 3 6 0 -2.637204 0.715007 -0.585671 4 6 0 -3.537880 -0.245194 -0.301281 5 1 0 -3.936507 -2.138125 0.710888 6 1 0 -1.628541 -2.361221 1.626999 7 1 0 -2.899592 1.578733 -1.196387 8 1 0 -4.562147 -0.202198 -0.666498 9 6 0 -0.876093 -0.501934 0.755412 10 6 0 -1.249445 0.660183 -0.093649 11 6 0 0.351169 -0.649800 1.280763 12 6 0 -0.380223 1.632498 -0.414569 13 1 0 1.155522 0.063178 1.126598 14 1 0 0.638062 -1.483052 1.901644 15 1 0 0.654041 1.646162 -0.082987 16 1 0 -0.636925 2.482997 -1.026188 17 16 0 4.050437 0.940706 -0.527379 18 8 0 2.850727 1.190076 0.163745 19 8 0 4.868234 1.559897 -1.485464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346884 0.000000 3 C 2.437676 2.831680 0.000000 4 C 1.458074 2.437927 1.346878 0.000000 5 H 1.088352 2.133821 3.392583 2.183250 0.000000 6 H 2.129472 1.089688 3.921286 3.441135 2.493138 7 H 3.441139 3.921476 1.089883 2.129633 4.304408 8 H 2.183346 3.392793 2.133824 1.088280 2.456916 9 C 2.469606 1.473421 2.526056 2.875347 3.470625 10 C 2.875204 2.526146 1.473419 2.469768 3.962084 11 C 3.675902 2.443055 3.778445 4.217970 4.574280 12 C 4.217775 3.778923 2.442341 3.675508 5.303906 13 H 4.601705 3.456062 4.212068 4.915481 5.563031 14 H 4.049917 2.708078 4.663214 4.880949 4.772180 15 H 4.919192 4.217120 3.457171 4.604029 6.002017 16 H 4.879462 4.663020 2.705727 4.047722 5.937966 17 S 7.657296 6.634457 6.691702 7.683751 8.648918 18 O 6.558409 5.546674 5.559199 6.564339 7.579105 19 O 8.792236 7.857160 7.606252 8.678906 9.799123 6 7 8 9 10 6 H 0.000000 7 H 5.011019 0.000000 8 H 4.304364 2.493308 0.000000 9 C 2.186959 3.497605 3.962153 0.000000 10 C 3.497602 2.186950 3.470713 1.486880 0.000000 11 C 2.639715 4.655113 5.304040 1.343142 2.483350 12 C 4.655759 2.638437 4.573627 2.484058 1.343107 13 H 3.725469 4.912954 5.998113 2.141166 2.762116 14 H 2.446241 5.611356 5.939538 2.137547 3.483867 15 H 4.918674 3.724583 5.564669 2.767407 2.143719 16 H 5.611519 2.442606 4.769382 3.484410 2.137162 17 S 6.913383 7.011245 8.689199 5.291263 5.324995 18 O 5.900564 5.921755 7.588045 4.135475 4.142276 19 O 8.201870 7.773227 9.628487 6.501536 6.338189 11 12 13 14 15 11 C 0.000000 12 C 2.935638 0.000000 13 H 1.085858 2.682625 0.000000 14 H 1.078012 4.013527 1.805351 0.000000 15 H 2.687561 1.086202 2.054365 3.705536 0.000000 16 H 4.014071 1.078574 3.701740 5.091889 1.804581 17 S 4.414031 4.485761 3.447641 4.839325 3.497236 18 O 3.298584 3.311981 2.251822 3.880953 2.257060 19 O 5.739220 5.357088 4.779881 6.215014 4.442275 16 17 18 19 16 H 0.000000 17 S 4.959722 0.000000 18 O 3.905291 1.406820 0.000000 19 O 5.600878 1.403608 2.631919 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.919355 -0.649718 -0.432983 2 6 0 -2.814772 -1.376547 -0.176637 3 6 0 -2.745628 1.451216 -0.044776 4 6 0 -3.884675 0.806213 -0.361990 5 1 0 -4.867117 -1.114253 -0.698434 6 1 0 -2.825962 -2.465123 -0.224543 7 1 0 -2.704462 2.538787 0.013005 8 1 0 -4.809768 1.338830 -0.573829 9 6 0 -1.530483 -0.751415 0.185001 10 6 0 -1.491024 0.733843 0.242122 11 6 0 -0.457312 -1.514608 0.449336 12 6 0 -0.374409 1.418476 0.539416 13 1 0 0.511183 -1.107075 0.723237 14 1 0 -0.468757 -2.592074 0.416990 15 1 0 0.578670 0.945874 0.758783 16 1 0 -0.330931 2.495072 0.588124 17 16 0 3.723815 -0.252853 -0.190834 18 8 0 2.543024 -0.149021 0.566856 19 8 0 4.787232 0.561627 -0.610220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6589138 0.3135962 0.2888399 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 308.3525916540 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001030 0.000138 -0.000086 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) = -0.155752932220E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9995 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 0.000030503 -0.000011602 0.000012500 2 6 -0.000067038 -0.000077909 0.000007724 3 6 -0.000112771 -0.000029565 -0.000053381 4 6 0.000016113 0.000033925 -0.000007757 5 1 0.000003571 0.000010348 -0.000001441 6 1 0.000000954 0.000017789 0.000004825 7 1 0.000002527 -0.000009981 0.000005262 8 1 0.000007402 -0.000002788 0.000003868 9 6 0.000031776 -0.000145368 0.000059659 10 6 -0.000073119 0.000124201 -0.000070346 11 6 0.000172435 0.000008731 0.000187469 12 6 0.000109089 0.000233839 -0.000099224 13 1 0.000007846 0.000045168 -0.000065990 14 1 -0.000050136 -0.000031035 -0.000027300 15 1 -0.000095503 -0.000184960 0.000124279 16 1 0.000013938 0.000024924 -0.000023451 17 16 -0.000094376 -0.000090727 0.000097795 18 8 0.000217245 0.000020677 -0.000257106 19 8 -0.000120458 0.000064330 0.000102616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257106 RMS 0.000090191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252595 RMS 0.000049036 Search for a local minimum. Step number 32 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -1.61D-06 DEPred=-1.19D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 2.9598D+00 2.1869D-01 Trust test= 1.36D+00 RLast= 7.29D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00021 0.00075 0.00223 0.00421 Eigenvalues --- 0.00567 0.00778 0.00950 0.01213 0.01420 Eigenvalues --- 0.01717 0.01918 0.01976 0.02018 0.02258 Eigenvalues --- 0.02286 0.02569 0.02832 0.03049 0.03100 Eigenvalues --- 0.03897 0.04629 0.05827 0.09116 0.10365 Eigenvalues --- 0.10883 0.10988 0.11030 0.12488 0.14210 Eigenvalues --- 0.14478 0.14632 0.16090 0.24886 0.26003 Eigenvalues --- 0.26107 0.26571 0.27276 0.27695 0.27856 Eigenvalues --- 0.27977 0.34705 0.38123 0.39047 0.41728 Eigenvalues --- 0.48898 0.61367 0.65777 0.70721 0.80574 Eigenvalues --- 0.90526 Eigenvalue 1 is 8.65D-05 Eigenvector: D43 D38 D40 D36 D41 1 -0.49974 -0.42853 -0.31930 -0.28333 0.27239 D44 D42 D35 D39 A28 1 0.27013 0.26892 0.18510 0.14912 -0.13214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.83253167D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48321 0.16522 -1.77121 2.28415 -1.16138 Iteration 1 RMS(Cart)= 0.01497224 RMS(Int)= 0.00020586 Iteration 2 RMS(Cart)= 0.00026646 RMS(Int)= 0.00013571 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00002 -0.00003 -0.00005 -0.00008 2.54516 R2 2.75536 0.00003 0.00001 -0.00004 -0.00001 2.75535 R3 2.05669 -0.00001 -0.00002 -0.00001 -0.00003 2.05666 R4 2.05921 -0.00001 -0.00003 -0.00003 -0.00006 2.05915 R5 2.78436 0.00005 -0.00001 0.00009 0.00007 2.78443 R6 2.54523 -0.00002 -0.00001 -0.00005 -0.00005 2.54518 R7 2.05958 -0.00001 -0.00004 -0.00002 -0.00007 2.05951 R8 2.78436 0.00008 0.00001 0.00008 0.00009 2.78445 R9 2.05655 -0.00001 -0.00001 -0.00001 -0.00002 2.05653 R10 2.80980 0.00025 0.00028 0.00041 0.00061 2.81041 R11 2.53817 0.00009 -0.00009 0.00022 0.00004 2.53821 R12 2.53810 0.00015 0.00035 -0.00009 0.00029 2.53839 R13 2.05197 0.00004 0.00016 0.00013 0.00030 2.05227 R14 2.03715 -0.00001 -0.00005 -0.00006 -0.00011 2.03704 R15 8.34131 -0.00006 0.01769 -0.00406 0.01361 8.35492 R16 2.05263 0.00000 0.00029 -0.00038 0.00000 2.05262 R17 2.03821 0.00003 -0.00007 0.00003 -0.00004 2.03816 R18 4.26522 0.00005 0.00435 0.00623 0.01066 4.27588 R19 2.65850 -0.00024 0.00019 0.00005 0.00027 2.65877 R20 2.65244 -0.00011 0.00020 0.00011 0.00031 2.65275 A1 2.10606 0.00004 0.00004 0.00004 0.00007 2.10613 A2 2.12970 -0.00001 0.00001 0.00000 0.00001 2.12971 A3 2.04742 -0.00002 -0.00005 -0.00004 -0.00008 2.04734 A4 2.12034 0.00001 0.00009 0.00001 0.00011 2.12045 A5 2.13246 -0.00001 -0.00009 0.00006 -0.00006 2.13240 A6 2.03039 0.00000 0.00000 -0.00007 -0.00005 2.03033 A7 2.12034 0.00000 0.00007 0.00000 0.00007 2.12041 A8 2.13270 -0.00001 -0.00004 0.00008 0.00002 2.13272 A9 2.03014 0.00000 -0.00002 -0.00007 -0.00009 2.03005 A10 2.10571 0.00004 0.00008 0.00003 0.00011 2.10582 A11 2.04766 -0.00002 -0.00006 -0.00004 -0.00010 2.04756 A12 2.12981 -0.00002 -0.00001 0.00000 -0.00001 2.12980 A13 2.04471 -0.00001 0.00005 -0.00005 0.00003 2.04474 A14 2.09863 0.00000 0.00019 -0.00026 0.00006 2.09869 A15 2.13984 0.00001 -0.00025 0.00031 -0.00009 2.13975 A16 2.04459 -0.00004 -0.00010 -0.00008 -0.00020 2.04440 A17 2.09766 0.00005 0.00012 -0.00012 0.00005 2.09771 A18 2.14094 0.00000 -0.00002 0.00020 0.00014 2.14108 A19 2.15200 -0.00004 -0.00014 0.00049 0.00034 2.15233 A20 2.15740 -0.00001 -0.00042 -0.00019 -0.00057 2.15684 A21 2.17229 -0.00005 0.00296 0.00582 0.00864 2.18093 A22 1.97377 0.00005 0.00056 -0.00030 0.00024 1.97401 A23 0.41391 -0.00001 -0.00021 -0.00695 -0.00705 0.40686 A24 1.86650 0.00005 -0.00282 -0.00238 -0.00513 1.86137 A25 2.15603 -0.00003 -0.00006 -0.00020 -0.00017 2.15586 A26 2.15593 0.00003 -0.00005 0.00013 0.00004 2.15597 A27 1.97122 -0.00001 0.00011 0.00007 0.00014 1.97136 A28 2.84915 0.00002 0.01115 -0.00169 0.00958 2.85873 A29 0.55089 0.00004 -0.01117 -0.00052 -0.01095 0.53994 A30 2.75676 -0.00003 0.00122 0.01262 0.01349 2.77024 A31 2.42493 -0.00007 -0.00144 0.00000 -0.00061 2.42432 A32 2.51851 -0.00002 0.00221 0.00929 0.01121 2.52973 D1 3.14020 -0.00001 -0.00035 0.00000 -0.00034 3.13986 D2 0.00078 0.00000 0.00036 -0.00027 0.00009 0.00087 D3 -0.00054 0.00000 -0.00015 -0.00002 -0.00017 -0.00070 D4 -3.13995 0.00000 0.00056 -0.00029 0.00026 -3.13969 D5 0.00541 0.00000 0.00205 -0.00156 0.00048 0.00590 D6 -3.13550 0.00000 0.00194 -0.00154 0.00040 -3.13510 D7 -3.13700 0.00000 0.00186 -0.00154 0.00032 -3.13668 D8 0.00527 0.00000 0.00175 -0.00152 0.00024 0.00551 D9 -0.01271 0.00000 -0.00493 0.00368 -0.00124 -0.01395 D10 3.12681 0.00000 -0.00582 0.00423 -0.00157 3.12524 D11 3.13095 0.00001 -0.00425 0.00342 -0.00083 3.13012 D12 -0.01272 0.00000 -0.00514 0.00396 -0.00116 -0.01388 D13 -3.14069 0.00000 -0.00015 0.00009 -0.00005 -3.14074 D14 0.00020 0.00000 -0.00003 0.00006 0.00003 0.00023 D15 0.00118 0.00000 0.00043 -0.00026 0.00017 0.00136 D16 -3.14112 0.00000 0.00055 -0.00029 0.00026 -3.14086 D17 -0.01310 0.00000 -0.00500 0.00367 -0.00131 -0.01442 D18 3.12828 0.00000 -0.00622 0.00395 -0.00226 3.12602 D19 3.12876 0.00000 -0.00444 0.00334 -0.00110 3.12766 D20 -0.01305 0.00000 -0.00566 0.00362 -0.00204 -0.01509 D21 0.01820 0.00000 0.00699 -0.00519 0.00178 0.01998 D22 -3.12318 0.00000 0.00824 -0.00549 0.00275 -3.12043 D23 -3.12127 0.00000 0.00790 -0.00575 0.00212 -3.11915 D24 0.02054 0.00001 0.00916 -0.00604 0.00309 0.02363 D25 -3.13833 -0.00002 0.00100 -0.00027 0.00067 -3.13765 D26 -0.00262 0.00002 0.00235 -0.00064 0.00170 -0.00092 D27 2.64522 0.00001 0.00089 0.00741 0.00833 2.65355 D28 0.00107 -0.00002 0.00006 0.00030 0.00032 0.00140 D29 3.13678 0.00002 0.00141 -0.00007 0.00135 3.13813 D30 -0.49856 0.00001 -0.00005 0.00799 0.00797 -0.49059 D31 -3.14066 0.00004 0.00202 -0.00026 0.00170 -3.13895 D32 0.00415 0.00001 0.00114 -0.00052 0.00058 0.00473 D33 0.00071 0.00003 0.00073 0.00005 0.00071 0.00142 D34 -3.13767 0.00001 -0.00015 -0.00021 -0.00041 -3.13808 D35 1.27837 -0.00002 -0.00952 -0.01749 -0.02713 1.25124 D36 -0.10952 0.00005 0.02659 0.01064 0.03732 -0.07220 D37 -0.38586 -0.00003 -0.00241 -0.00249 -0.00500 -0.39086 D38 -1.77376 0.00004 0.03370 0.02565 0.05945 -1.71430 D39 -2.28853 -0.00004 -0.01048 -0.01044 -0.02103 -2.30957 D40 2.60676 0.00003 0.02563 0.01769 0.04342 2.65017 D41 1.26877 0.00002 -0.02141 -0.00491 -0.02640 1.24237 D42 -1.87573 0.00004 -0.02061 -0.00467 -0.02538 -1.90111 D43 0.79508 -0.00004 0.04315 0.00865 0.05158 0.84666 D44 -1.55078 -0.00004 -0.02263 -0.01186 -0.03458 -1.58535 D45 0.99405 -0.00003 -0.01528 0.01285 -0.00260 0.99146 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.071525 0.001800 NO RMS Displacement 0.015203 0.001200 NO Predicted change in Energy=-2.147839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171518 -1.390488 0.526812 2 6 0 -1.921130 -1.509994 1.012841 3 6 0 -2.644373 0.715512 -0.581965 4 6 0 -3.544960 -0.242897 -0.291440 5 1 0 -3.940871 -2.134621 0.723896 6 1 0 -1.628041 -2.361056 1.626960 7 1 0 -2.908914 1.579330 -1.191557 8 1 0 -4.571362 -0.198308 -0.650385 9 6 0 -0.877602 -0.503470 0.750102 10 6 0 -1.253580 0.658399 -0.098707 11 6 0 0.351956 -0.652115 1.269887 12 6 0 -0.383815 1.627727 -0.427727 13 1 0 1.156631 0.059828 1.111568 14 1 0 0.640581 -1.485784 1.889302 15 1 0 0.652958 1.638594 -0.103971 16 1 0 -0.642314 2.477581 -1.039444 17 16 0 4.067564 0.944729 -0.516626 18 8 0 2.853431 1.179330 0.154480 19 8 0 4.902174 1.582907 -1.447614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346839 0.000000 3 C 2.437725 2.831848 0.000000 4 C 1.458067 2.437931 1.346852 0.000000 5 H 1.088339 2.133777 3.392556 2.183179 0.000000 6 H 2.129472 1.089656 3.921422 3.441138 2.493187 7 H 3.441159 3.921608 1.089847 2.129620 4.304339 8 H 2.183265 3.392723 2.133784 1.088270 2.456721 9 C 2.469557 1.473456 2.526222 2.875327 3.470585 10 C 2.875360 2.526477 1.473467 2.469798 3.962218 11 C 3.675898 2.443143 3.778591 4.217956 4.574308 12 C 4.218063 3.779400 2.442550 3.675684 5.304164 13 H 4.601982 3.456401 4.212554 4.915795 5.563311 14 H 4.049391 2.707607 4.663024 4.880488 4.771674 15 H 4.919334 4.217441 3.457304 4.604093 6.002149 16 H 4.879752 4.663474 2.705996 4.047946 5.938203 17 S 7.677650 6.650518 6.716168 7.707898 8.669275 18 O 6.560687 5.546682 5.566268 6.569702 7.580835 19 O 8.827454 7.885262 7.645397 8.719196 9.835391 6 7 8 9 10 6 H 0.000000 7 H 5.011119 0.000000 8 H 4.304291 2.493311 0.000000 9 C 2.186930 3.497760 3.962114 0.000000 10 C 3.497893 2.186908 3.470731 1.487204 0.000000 11 C 2.639766 4.655248 5.304003 1.343163 2.483595 12 C 4.656203 2.638542 4.573788 2.484574 1.343258 13 H 3.725682 4.913444 5.998419 2.141511 2.762638 14 H 2.445725 5.611197 5.939020 2.137194 3.483898 15 H 4.918971 3.724686 5.564737 2.767760 2.143758 16 H 5.611931 2.442840 4.769609 3.484896 2.137301 17 S 6.925539 7.037719 8.715244 5.306275 5.345205 18 O 5.897976 5.930973 7.594291 4.136084 4.147652 19 O 8.225057 7.815284 9.672445 6.526005 6.369268 11 12 13 14 15 11 C 0.000000 12 C 2.936142 0.000000 13 H 1.086016 2.683414 0.000000 14 H 1.077953 4.013971 1.805573 0.000000 15 H 2.688018 1.086201 2.055170 3.706080 0.000000 16 H 4.014546 1.078550 3.702510 5.092311 1.804643 17 S 4.421231 4.504349 3.450738 4.841497 3.508741 18 O 3.294800 3.319606 2.246871 3.874164 2.262698 19 O 5.751923 5.383666 4.785214 6.221981 4.456940 16 17 18 19 16 H 0.000000 17 S 4.980554 0.000000 18 O 3.915500 1.406961 0.000000 19 O 5.631020 1.403775 2.631906 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.927532 -0.657496 -0.419630 2 6 0 -2.818502 -1.379451 -0.169010 3 6 0 -2.759117 1.449103 -0.046069 4 6 0 -3.897918 0.798744 -0.352947 5 1 0 -4.875408 -1.126295 -0.677000 6 1 0 -2.825898 -2.468174 -0.213479 7 1 0 -2.721735 2.536950 0.008317 8 1 0 -4.826629 1.327126 -0.559437 9 6 0 -1.534110 -0.748427 0.182011 10 6 0 -1.499479 0.737490 0.233263 11 6 0 -0.456618 -1.506792 0.442739 12 6 0 -0.382637 1.427459 0.517781 13 1 0 0.512260 -1.095059 0.709540 14 1 0 -0.464693 -2.584312 0.413253 15 1 0 0.574241 0.959079 0.729530 16 1 0 -0.342623 2.504371 0.561701 17 16 0 3.736022 -0.253746 -0.188874 18 8 0 2.541335 -0.143965 0.546116 19 8 0 4.814865 0.554274 -0.581025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6850188 0.3118061 0.2870516 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 308.2024234043 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001804 0.000181 -0.000262 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155776480556E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9995 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 -0.000013021 -0.000011133 0.000009591 2 6 0.000004122 -0.000020743 0.000002102 3 6 -0.000036247 0.000000896 -0.000008591 4 6 -0.000000011 0.000018149 -0.000015995 5 1 -0.000000050 0.000000482 -0.000001361 6 1 0.000003201 -0.000000528 0.000001908 7 1 -0.000007004 0.000001996 -0.000001759 8 1 -0.000000728 0.000001616 -0.000000285 9 6 0.000031650 0.000076401 -0.000039230 10 6 0.000058485 0.000071626 -0.000038458 11 6 0.000128400 0.000006026 0.000111280 12 6 0.000031716 0.000016583 -0.000065258 13 1 -0.000063553 -0.000003611 -0.000068590 14 1 -0.000010010 -0.000025834 0.000029636 15 1 -0.000114474 -0.000176090 0.000154705 16 1 0.000003936 0.000025104 -0.000007184 17 16 -0.000134390 -0.000001018 0.000064211 18 8 0.000322434 0.000026669 -0.000316085 19 8 -0.000204457 -0.000006591 0.000189363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322434 RMS 0.000087796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360128 RMS 0.000051457 Search for a local minimum. Step number 33 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -2.35D-06 DEPred=-2.15D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.9598D+00 3.5970D-01 Trust test= 1.10D+00 RLast= 1.20D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00020 0.00059 0.00218 0.00415 Eigenvalues --- 0.00515 0.00778 0.00948 0.01208 0.01442 Eigenvalues --- 0.01685 0.01889 0.01961 0.02004 0.02257 Eigenvalues --- 0.02287 0.02515 0.02840 0.03049 0.03126 Eigenvalues --- 0.03852 0.04608 0.05730 0.09112 0.10363 Eigenvalues --- 0.10883 0.10988 0.11027 0.12515 0.14355 Eigenvalues --- 0.14485 0.14634 0.16096 0.24939 0.26096 Eigenvalues --- 0.26107 0.26784 0.27304 0.27699 0.27873 Eigenvalues --- 0.27979 0.34971 0.38127 0.39050 0.41710 Eigenvalues --- 0.48709 0.63136 0.65790 0.71657 0.84591 Eigenvalues --- 0.91535 Eigenvalue 1 is 9.29D-05 Eigenvector: D43 D38 D40 D36 D44 1 -0.46328 -0.44890 -0.32455 -0.28645 0.28382 D41 D42 D35 D39 A28 1 0.24488 0.24260 0.21585 0.17775 -0.13372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.17430113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59557 -0.54359 -0.12998 0.10387 -0.02587 Iteration 1 RMS(Cart)= 0.01102132 RMS(Int)= 0.00014959 Iteration 2 RMS(Cart)= 0.00016647 RMS(Int)= 0.00008954 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 0.00002 -0.00005 0.00004 -0.00001 2.54515 R2 2.75535 0.00002 -0.00001 0.00004 0.00003 2.75538 R3 2.05666 0.00000 -0.00001 0.00000 -0.00001 2.05665 R4 2.05915 0.00000 -0.00003 0.00001 -0.00002 2.05913 R5 2.78443 0.00002 0.00003 -0.00004 -0.00001 2.78442 R6 2.54518 -0.00001 -0.00003 0.00005 0.00002 2.54520 R7 2.05951 0.00000 -0.00004 0.00003 -0.00001 2.05950 R8 2.78445 0.00004 0.00005 -0.00005 0.00001 2.78446 R9 2.05653 0.00000 -0.00001 0.00000 -0.00001 2.05652 R10 2.81041 0.00002 0.00033 -0.00017 0.00016 2.81056 R11 2.53821 0.00003 0.00000 -0.00016 -0.00020 2.53801 R12 2.53839 -0.00008 0.00016 0.00013 0.00031 2.53870 R13 2.05227 -0.00004 0.00015 -0.00010 0.00006 2.05233 R14 2.03704 0.00003 -0.00006 0.00000 -0.00007 2.03697 R15 8.35492 -0.00007 0.00654 0.00055 0.00706 8.36198 R16 2.05262 -0.00004 0.00001 0.00025 0.00030 2.05292 R17 2.03816 0.00002 -0.00002 -0.00001 -0.00003 2.03813 R18 4.27588 0.00003 0.00561 -0.00368 0.00196 4.27784 R19 2.65877 -0.00036 0.00015 -0.00023 -0.00007 2.65870 R20 2.65275 -0.00025 0.00017 -0.00016 0.00001 2.65276 A1 2.10613 0.00000 0.00004 -0.00002 0.00001 2.10614 A2 2.12971 0.00000 0.00001 0.00001 0.00002 2.12973 A3 2.04734 0.00000 -0.00004 0.00002 -0.00003 2.04732 A4 2.12045 0.00000 0.00006 0.00000 0.00006 2.12051 A5 2.13240 0.00000 -0.00004 -0.00003 -0.00007 2.13233 A6 2.03033 0.00000 -0.00003 0.00003 0.00001 2.03034 A7 2.12041 -0.00001 0.00003 -0.00002 0.00001 2.12042 A8 2.13272 0.00000 0.00002 -0.00002 0.00000 2.13272 A9 2.03005 0.00001 -0.00005 0.00004 -0.00001 2.03004 A10 2.10582 0.00000 0.00006 -0.00001 0.00005 2.10587 A11 2.04756 0.00000 -0.00005 0.00002 -0.00003 2.04753 A12 2.12980 0.00000 -0.00001 -0.00001 -0.00001 2.12979 A13 2.04474 -0.00001 0.00003 0.00005 0.00010 2.04484 A14 2.09869 -0.00001 0.00005 0.00018 0.00024 2.09893 A15 2.13975 0.00002 -0.00008 -0.00023 -0.00034 2.13942 A16 2.04440 0.00000 -0.00012 0.00003 -0.00010 2.04429 A17 2.09771 0.00000 0.00001 0.00013 0.00011 2.09782 A18 2.14108 0.00000 0.00011 -0.00016 -0.00001 2.14107 A19 2.15233 -0.00007 0.00011 -0.00120 -0.00099 2.15134 A20 2.15684 0.00003 -0.00026 -0.00003 -0.00029 2.15654 A21 2.18093 -0.00008 0.00534 0.00129 0.00651 2.18744 A22 1.97401 0.00004 0.00015 0.00123 0.00129 1.97530 A23 0.40686 -0.00002 -0.00473 -0.00054 -0.00518 0.40168 A24 1.86137 0.00005 -0.00306 -0.00115 -0.00413 1.85724 A25 2.15586 0.00004 -0.00005 -0.00004 0.00001 2.15587 A26 2.15597 -0.00001 0.00000 0.00005 0.00000 2.15597 A27 1.97136 -0.00003 0.00005 -0.00001 -0.00002 1.97134 A28 2.85873 0.00001 0.00460 0.00104 0.00565 2.86438 A29 0.53994 0.00001 -0.00489 0.00013 -0.00431 0.53563 A30 2.77024 -0.00005 0.00966 0.00402 0.01354 2.78378 A31 2.42432 -0.00006 -0.00008 -0.00140 -0.00091 2.42341 A32 2.52973 0.00001 0.00796 0.00620 0.01403 2.54376 D1 3.13986 -0.00001 -0.00017 -0.00007 -0.00024 3.13962 D2 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D3 -0.00070 0.00000 -0.00008 -0.00006 -0.00015 -0.00085 D4 -3.13969 0.00000 0.00008 0.00001 0.00009 -3.13960 D5 0.00590 0.00000 -0.00001 0.00023 0.00022 0.00612 D6 -3.13510 0.00000 -0.00004 0.00027 0.00023 -3.13487 D7 -3.13668 0.00000 -0.00009 0.00021 0.00013 -3.13655 D8 0.00551 0.00000 -0.00012 0.00025 0.00014 0.00565 D9 -0.01395 -0.00001 -0.00003 -0.00053 -0.00056 -0.01451 D10 3.12524 -0.00001 -0.00014 -0.00085 -0.00099 3.12425 D11 3.13012 0.00000 0.00013 -0.00046 -0.00033 3.12979 D12 -0.01388 -0.00001 0.00002 -0.00078 -0.00076 -0.01464 D13 -3.14074 0.00000 0.00000 0.00004 0.00003 -3.14071 D14 0.00023 0.00000 0.00003 -0.00001 0.00002 0.00025 D15 0.00136 0.00000 0.00005 0.00011 0.00016 0.00152 D16 -3.14086 0.00000 0.00009 0.00007 0.00015 -3.14071 D17 -0.01442 -0.00001 -0.00008 -0.00064 -0.00071 -0.01513 D18 3.12602 0.00000 -0.00049 -0.00048 -0.00098 3.12504 D19 3.12766 -0.00001 -0.00003 -0.00057 -0.00059 3.12707 D20 -0.01509 0.00000 -0.00044 -0.00041 -0.00086 -0.01595 D21 0.01998 0.00001 0.00006 0.00082 0.00088 0.02086 D22 -3.12043 0.00001 0.00049 0.00065 0.00116 -3.11927 D23 -3.11915 0.00002 0.00018 0.00114 0.00132 -3.11783 D24 0.02363 0.00001 0.00060 0.00098 0.00159 0.02523 D25 -3.13765 -0.00002 0.00024 -0.00059 -0.00037 -3.13802 D26 -0.00092 0.00001 0.00081 0.00027 0.00108 0.00015 D27 2.65355 0.00003 0.00544 0.00027 0.00576 2.65930 D28 0.00140 -0.00002 0.00012 -0.00092 -0.00082 0.00058 D29 3.13813 0.00000 0.00069 -0.00007 0.00063 3.13875 D30 -0.49059 0.00002 0.00532 -0.00007 0.00530 -0.48528 D31 -3.13895 0.00003 0.00076 0.00015 0.00090 -3.13805 D32 0.00473 0.00002 0.00018 0.00015 0.00031 0.00504 D33 0.00142 0.00003 0.00032 0.00031 0.00061 0.00203 D34 -3.13808 0.00003 -0.00025 0.00032 0.00003 -3.13806 D35 1.25124 -0.00004 -0.01762 -0.00880 -0.02652 1.22473 D36 -0.07220 0.00002 0.01865 0.00542 0.02412 -0.04808 D37 -0.39086 -0.00002 -0.00355 -0.00247 -0.00606 -0.39692 D38 -1.71430 0.00004 0.03271 0.01175 0.04457 -1.66973 D39 -2.30957 -0.00002 -0.01338 -0.00865 -0.02212 -2.33169 D40 2.65017 0.00004 0.02288 0.00557 0.02851 2.67869 D41 1.24237 0.00003 -0.01251 0.00263 -0.00996 1.23241 D42 -1.90111 0.00004 -0.01199 0.00263 -0.00943 -1.91054 D43 0.84666 -0.00004 0.02400 -0.00361 0.02022 0.86688 D44 -1.58535 -0.00001 -0.01841 -0.00575 -0.02408 -1.60943 D45 0.99146 -0.00004 0.00305 0.00409 0.00693 0.99838 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.056540 0.001800 NO RMS Displacement 0.011161 0.001200 NO Predicted change in Energy=-1.162297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.174337 -1.389369 0.532671 2 6 0 -1.922094 -1.510057 1.013588 3 6 0 -2.649520 0.715662 -0.579169 4 6 0 -3.549941 -0.241622 -0.284399 5 1 0 -3.943694 -2.132569 0.733205 6 1 0 -1.627388 -2.361100 1.626938 7 1 0 -2.915701 1.579570 -1.187910 8 1 0 -4.577825 -0.195981 -0.638930 9 6 0 -0.878657 -0.504670 0.746198 10 6 0 -1.256665 0.657050 -0.102058 11 6 0 0.352572 -0.653522 1.261683 12 6 0 -0.386724 1.624736 -0.436083 13 1 0 1.156583 0.058193 1.098820 14 1 0 0.642864 -1.487286 1.880130 15 1 0 0.651844 1.633933 -0.117541 16 1 0 -0.646641 2.474418 -1.047405 17 16 0 4.078734 0.946787 -0.508934 18 8 0 2.853401 1.176098 0.143300 19 8 0 4.930003 1.594933 -1.417695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.437781 2.831933 0.000000 4 C 1.458083 2.437946 1.346863 0.000000 5 H 1.088333 2.133776 3.392585 2.183173 0.000000 6 H 2.129491 1.089645 3.921496 3.441164 2.493242 7 H 3.441205 3.921689 1.089842 2.129632 4.304351 8 H 2.183255 3.392715 2.133782 1.088266 2.456675 9 C 2.469501 1.473452 2.526215 2.875253 3.470544 10 C 2.875444 2.526621 1.473470 2.469812 3.962293 11 C 3.675870 2.443217 3.778354 4.217776 4.574360 12 C 4.218305 3.779660 2.442771 3.675899 5.304395 13 H 4.601395 3.456144 4.211215 4.914728 5.562907 14 H 4.049229 2.707476 4.662716 4.880212 4.771618 15 H 4.919634 4.217734 3.457647 4.604404 6.002439 16 H 4.880035 4.663745 2.706287 4.048234 5.938473 17 S 7.690879 6.660638 6.732589 7.723951 8.682436 18 O 6.562535 5.547809 5.569210 6.572339 7.582596 19 O 8.853831 7.905905 7.676289 8.750242 9.862208 6 7 8 9 10 6 H 0.000000 7 H 5.011188 0.000000 8 H 4.304298 2.493315 0.000000 9 C 2.186924 3.497767 3.962034 0.000000 10 C 3.498013 2.186897 3.470735 1.487287 0.000000 11 C 2.639977 4.654977 5.303818 1.343059 2.483351 12 C 4.656414 2.638750 4.574001 2.484785 1.343423 13 H 3.725908 4.911946 5.997318 2.140878 2.761250 14 H 2.445752 5.610869 5.938748 2.136904 3.483598 15 H 4.919187 3.725053 5.565058 2.768050 2.144049 16 H 5.612149 2.443179 4.769915 3.485084 2.137437 17 S 6.932814 7.055746 8.732631 5.315808 5.358730 18 O 5.898341 5.934429 7.597211 4.137236 4.149970 19 O 8.241321 7.849083 9.706320 6.544562 6.394169 11 12 13 14 15 11 C 0.000000 12 C 2.935886 0.000000 13 H 1.086047 2.681749 0.000000 14 H 1.077918 4.013673 1.806338 0.000000 15 H 2.687801 1.086360 2.053595 3.705776 0.000000 16 H 4.014265 1.078532 3.700816 5.091992 1.804751 17 S 4.424970 4.517217 3.451585 4.841233 3.516950 18 O 3.294303 3.321953 2.245422 3.872553 2.263737 19 O 5.760858 5.406667 4.788853 6.225374 4.471529 16 17 18 19 16 H 0.000000 17 S 4.995276 0.000000 18 O 3.918381 1.406924 0.000000 19 O 5.657700 1.403780 2.631426 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.933082 -0.664045 -0.409808 2 6 0 -2.820774 -1.382092 -0.162546 3 6 0 -2.768921 1.447057 -0.048207 4 6 0 -3.907355 0.792475 -0.347423 5 1 0 -4.880869 -1.136281 -0.661129 6 1 0 -2.825239 -2.470952 -0.203644 7 1 0 -2.734465 2.535154 0.002911 8 1 0 -4.838650 1.317546 -0.550677 9 6 0 -1.536558 -0.746293 0.180396 10 6 0 -1.505735 0.739958 0.226543 11 6 0 -0.455772 -1.500443 0.439177 12 6 0 -0.389035 1.434005 0.502341 13 1 0 0.512767 -1.083847 0.699709 14 1 0 -0.460869 -2.578026 0.412792 15 1 0 0.570609 0.968909 0.709577 16 1 0 -0.351738 2.511144 0.542500 17 16 0 3.743653 -0.254355 -0.187283 18 8 0 2.539937 -0.133056 0.530903 19 8 0 4.836739 0.543343 -0.560696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7054291 0.3105214 0.2858078 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 308.1031457362 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001888 0.000135 -0.000196 Ang= 0.22 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) = -0.155794128819E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9995 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 -0.000022236 -0.000000099 0.000003432 2 6 0.000008303 -0.000000634 0.000000755 3 6 -0.000017973 0.000007412 0.000006079 4 6 0.000010309 0.000018070 -0.000015167 5 1 -0.000000266 -0.000001984 -0.000002341 6 1 0.000005091 -0.000006241 -0.000004124 7 1 -0.000008645 0.000002551 -0.000002318 8 1 -0.000001188 0.000002376 -0.000000964 9 6 -0.000130523 0.000167774 -0.000101920 10 6 0.000173336 0.000170423 -0.000079048 11 6 0.000207571 -0.000045997 0.000054503 12 6 -0.000045990 -0.000149834 -0.000022230 13 1 -0.000004753 -0.000045490 0.000009556 14 1 0.000043220 0.000014137 0.000063326 15 1 -0.000192109 -0.000180514 0.000150723 16 1 -0.000000806 0.000020157 -0.000001066 17 16 -0.000119949 0.000011480 0.000042053 18 8 0.000260271 0.000025284 -0.000254052 19 8 -0.000163663 -0.000008870 0.000152805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260271 RMS 0.000093310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298009 RMS 0.000057244 Search for a local minimum. Step number 34 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -1.76D-06 DEPred=-1.16D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 2.9598D+00 2.4162D-01 Trust test= 1.52D+00 RLast= 8.05D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00020 0.00046 0.00230 0.00373 Eigenvalues --- 0.00471 0.00775 0.00963 0.01266 0.01442 Eigenvalues --- 0.01656 0.01846 0.01948 0.01996 0.02258 Eigenvalues --- 0.02287 0.02456 0.02839 0.03048 0.03137 Eigenvalues --- 0.03945 0.04630 0.05921 0.09108 0.10365 Eigenvalues --- 0.10883 0.10989 0.11027 0.12514 0.14305 Eigenvalues --- 0.14486 0.14636 0.16113 0.25144 0.26105 Eigenvalues --- 0.26125 0.26866 0.27372 0.27698 0.27945 Eigenvalues --- 0.28001 0.35260 0.38128 0.39072 0.41701 Eigenvalues --- 0.48452 0.59014 0.65786 0.71459 0.85329 Eigenvalues --- 1.03249 Eigenvalue 1 is 7.85D-05 Eigenvector: D38 D43 D40 D36 D44 1 -0.49071 -0.44092 -0.37739 -0.31236 0.29607 D35 D41 D42 D39 R15 1 0.22097 0.20750 0.20556 0.15594 -0.11110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.23613726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61989 -0.05231 -1.02705 0.29486 0.16460 Iteration 1 RMS(Cart)= 0.01168702 RMS(Int)= 0.00022448 Iteration 2 RMS(Cart)= 0.00024766 RMS(Int)= 0.00012777 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 0.00003 -0.00004 0.00004 -0.00003 2.54512 R2 2.75538 0.00001 0.00001 0.00003 0.00000 2.75538 R3 2.05665 0.00000 -0.00001 0.00000 -0.00001 2.05664 R4 2.05913 0.00000 -0.00004 0.00003 -0.00001 2.05912 R5 2.78442 0.00001 0.00005 -0.00004 0.00003 2.78445 R6 2.54520 -0.00002 -0.00003 0.00003 -0.00001 2.54519 R7 2.05950 0.00001 -0.00003 0.00002 -0.00001 2.05949 R8 2.78446 0.00001 0.00003 -0.00002 0.00003 2.78449 R9 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05652 R10 2.81056 -0.00003 0.00037 -0.00030 0.00014 2.81070 R11 2.53801 0.00020 0.00001 -0.00007 -0.00008 2.53794 R12 2.53870 -0.00030 0.00018 -0.00014 0.00009 2.53879 R13 2.05233 -0.00003 0.00010 -0.00006 0.00004 2.05237 R14 2.03697 0.00004 -0.00007 0.00001 -0.00006 2.03691 R15 8.36198 -0.00010 -0.00202 0.00527 0.00320 8.36518 R16 2.05292 -0.00008 0.00011 -0.00006 0.00007 2.05299 R17 2.03813 0.00002 -0.00003 0.00002 -0.00001 2.03812 R18 4.27784 0.00006 0.00375 0.00012 0.00390 4.28175 R19 2.65870 -0.00025 -0.00007 -0.00005 -0.00007 2.65863 R20 2.65276 -0.00020 0.00008 -0.00011 -0.00003 2.65273 A1 2.10614 0.00000 0.00006 -0.00004 0.00001 2.10615 A2 2.12973 0.00000 0.00000 0.00001 0.00001 2.12974 A3 2.04732 0.00000 -0.00006 0.00004 -0.00002 2.04729 A4 2.12051 0.00000 0.00006 -0.00001 0.00003 2.12054 A5 2.13233 0.00000 -0.00004 0.00000 0.00001 2.13233 A6 2.03034 0.00000 -0.00003 0.00001 -0.00003 2.03031 A7 2.12042 -0.00001 0.00004 -0.00002 -0.00001 2.12042 A8 2.13272 0.00000 -0.00001 -0.00002 0.00003 2.13275 A9 2.03004 0.00001 -0.00004 0.00004 -0.00002 2.03001 A10 2.10587 0.00000 0.00006 -0.00002 0.00003 2.10590 A11 2.04753 0.00000 -0.00005 0.00003 -0.00003 2.04750 A12 2.12979 0.00000 0.00000 0.00000 -0.00001 2.12978 A13 2.04484 -0.00002 0.00000 0.00006 0.00005 2.04488 A14 2.09893 0.00001 0.00001 0.00017 0.00001 2.09894 A15 2.13942 0.00001 -0.00001 -0.00022 -0.00006 2.13936 A16 2.04429 0.00003 -0.00006 0.00006 -0.00004 2.04425 A17 2.09782 -0.00002 0.00015 0.00003 -0.00003 2.09780 A18 2.14107 0.00000 -0.00009 -0.00009 0.00006 2.14113 A19 2.15134 -0.00007 -0.00051 0.00019 -0.00004 2.15130 A20 2.15654 0.00008 -0.00044 0.00034 -0.00020 2.15634 A21 2.18744 -0.00009 0.00648 0.00086 0.00719 2.19463 A22 1.97530 -0.00001 0.00095 -0.00053 0.00025 1.97554 A23 0.40168 -0.00002 -0.00628 -0.00421 -0.01041 0.39127 A24 1.85724 0.00002 -0.00342 0.00067 -0.00263 1.85461 A25 2.15587 0.00007 -0.00033 0.00015 0.00011 2.15598 A26 2.15597 -0.00003 0.00018 -0.00007 -0.00004 2.15594 A27 1.97134 -0.00004 0.00015 -0.00008 -0.00007 1.97127 A28 2.86438 0.00004 0.00003 -0.00140 -0.00120 2.86318 A29 0.53563 -0.00001 -0.00010 -0.00421 -0.00369 0.53194 A30 2.78378 -0.00004 0.01409 0.00113 0.01553 2.79931 A31 2.42341 -0.00003 -0.00090 0.00039 -0.00013 2.42328 A32 2.54376 0.00000 0.01384 0.00087 0.01481 2.55857 D1 3.13962 0.00000 -0.00019 0.00014 -0.00005 3.13957 D2 0.00087 0.00000 -0.00022 -0.00012 -0.00034 0.00053 D3 -0.00085 0.00000 -0.00012 0.00007 -0.00005 -0.00090 D4 -3.13960 0.00000 -0.00016 -0.00019 -0.00034 -3.13994 D5 0.00612 0.00000 -0.00121 -0.00055 -0.00175 0.00437 D6 -3.13487 0.00000 -0.00118 -0.00051 -0.00170 -3.13657 D7 -3.13655 0.00000 -0.00127 -0.00048 -0.00175 -3.13830 D8 0.00565 0.00000 -0.00125 -0.00045 -0.00170 0.00395 D9 -0.01451 -0.00001 0.00278 0.00138 0.00414 -0.01037 D10 3.12425 -0.00001 0.00283 0.00161 0.00444 3.12869 D11 3.12979 -0.00001 0.00274 0.00113 0.00386 3.13365 D12 -0.01464 -0.00001 0.00279 0.00136 0.00416 -0.01048 D13 -3.14071 0.00000 0.00009 0.00002 0.00010 -3.14061 D14 0.00025 0.00000 0.00007 -0.00002 0.00005 0.00030 D15 0.00152 0.00000 -0.00010 -0.00013 -0.00024 0.00128 D16 -3.14071 0.00000 -0.00013 -0.00017 -0.00029 -3.14100 D17 -0.01513 -0.00001 0.00266 0.00139 0.00404 -0.01109 D18 3.12504 -0.00001 0.00267 0.00194 0.00457 3.12961 D19 3.12707 -0.00001 0.00247 0.00124 0.00372 3.13079 D20 -0.01595 0.00000 0.00249 0.00179 0.00425 -0.01170 D21 0.02086 0.00002 -0.00385 -0.00194 -0.00578 0.01508 D22 -3.11927 0.00001 -0.00387 -0.00251 -0.00632 -3.12559 D23 -3.11783 0.00002 -0.00391 -0.00217 -0.00608 -3.12391 D24 0.02523 0.00001 -0.00392 -0.00274 -0.00662 0.01860 D25 -3.13802 -0.00001 -0.00056 -0.00058 -0.00114 -3.13917 D26 0.00015 0.00000 0.00049 -0.00088 -0.00035 -0.00019 D27 2.65930 0.00004 0.00676 0.00448 0.01133 2.67063 D28 0.00058 -0.00001 -0.00051 -0.00034 -0.00083 -0.00026 D29 3.13875 0.00000 0.00055 -0.00064 -0.00003 3.13872 D30 -0.48528 0.00004 0.00682 0.00472 0.01164 -0.47365 D31 -3.13805 0.00002 0.00055 -0.00079 -0.00023 -3.13828 D32 0.00504 0.00002 -0.00014 -0.00028 -0.00043 0.00462 D33 0.00203 0.00003 0.00056 -0.00021 0.00033 0.00236 D34 -3.13806 0.00003 -0.00013 0.00030 0.00013 -3.13793 D35 1.22473 -0.00005 -0.02454 -0.00356 -0.02808 1.19665 D36 -0.04808 0.00001 0.01540 0.01185 0.02734 -0.02074 D37 -0.39692 -0.00005 -0.00497 0.00042 -0.00450 -0.40142 D38 -1.66973 0.00001 0.03497 0.01583 0.05092 -1.61881 D39 -2.33169 0.00001 -0.01895 0.00096 -0.01798 -2.34967 D40 2.67869 0.00007 0.02099 0.01637 0.03744 2.71613 D41 1.23241 0.00005 -0.00388 0.00080 -0.00317 1.22924 D42 -1.91054 0.00004 -0.00326 0.00033 -0.00299 -1.91353 D43 0.86688 -0.00003 0.00582 0.01082 0.01641 0.88328 D44 -1.60943 0.00000 -0.01608 -0.00996 -0.02583 -1.63527 D45 0.99838 -0.00003 0.01518 -0.00563 0.00903 1.00741 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.059783 0.001800 NO RMS Displacement 0.011887 0.001200 NO Predicted change in Energy=-1.291819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178088 -1.386373 0.540944 2 6 0 -1.924372 -1.508040 1.017721 3 6 0 -2.653067 0.713935 -0.579736 4 6 0 -3.554049 -0.241079 -0.279397 5 1 0 -3.948430 -2.126939 0.747325 6 1 0 -1.629365 -2.357236 1.633470 7 1 0 -2.919565 1.576023 -1.190903 8 1 0 -4.582707 -0.195333 -0.631652 9 6 0 -0.879466 -0.506402 0.742048 10 6 0 -1.259231 0.655398 -0.105440 11 6 0 0.354687 -0.658644 1.249383 12 6 0 -0.390182 1.623517 -0.440722 13 1 0 1.160169 0.049752 1.079330 14 1 0 0.646132 -1.492493 1.867118 15 1 0 0.649023 1.633023 -0.124146 16 1 0 -0.651486 2.473240 -1.051389 17 16 0 4.087686 0.949685 -0.503705 18 8 0 2.852627 1.172295 0.132220 19 8 0 4.956498 1.610876 -1.386059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346820 0.000000 3 C 2.437800 2.831967 0.000000 4 C 1.458083 2.437940 1.346857 0.000000 5 H 1.088328 2.133767 3.392584 2.183154 0.000000 6 H 2.129491 1.089638 3.921523 3.441162 2.493262 7 H 3.441209 3.921718 1.089835 2.129618 4.304326 8 H 2.183235 3.392695 2.133770 1.088262 2.456621 9 C 2.469506 1.473467 2.526262 2.875264 3.470549 10 C 2.875528 2.526731 1.473487 2.469843 3.962373 11 C 3.675864 2.443205 3.778391 4.217789 4.574360 12 C 4.218475 3.779874 2.442809 3.675976 5.304575 13 H 4.601391 3.456140 4.211225 4.914730 5.562913 14 H 4.049032 2.707251 4.662632 4.880070 4.771421 15 H 4.919947 4.218115 3.457758 4.604582 6.002779 16 H 4.880150 4.663909 2.706278 4.048256 5.938591 17 S 7.703242 6.670831 6.745303 7.737205 8.695393 18 O 6.563792 5.548696 5.570426 6.573626 7.584041 19 O 8.880785 7.927936 7.704553 8.779740 9.890416 6 7 8 9 10 6 H 0.000000 7 H 5.011210 0.000000 8 H 4.304281 2.493292 0.000000 9 C 2.186909 3.497828 3.962047 0.000000 10 C 3.498110 2.186890 3.470755 1.487359 0.000000 11 C 2.639924 4.655046 5.303849 1.343018 2.483341 12 C 4.656635 2.638713 4.574051 2.484935 1.343471 13 H 3.725878 4.911995 5.997346 2.140836 2.761156 14 H 2.445457 5.610836 5.938622 2.136728 3.483508 15 H 4.919597 3.725056 5.565200 2.768340 2.144186 16 H 5.612327 2.443081 4.769902 3.485205 2.137457 17 S 6.941752 7.068671 8.746608 5.323973 5.369799 18 O 5.899118 5.935643 7.598560 4.137442 4.151029 19 O 8.260572 7.878557 9.737965 6.562787 6.417804 11 12 13 14 15 11 C 0.000000 12 C 2.935906 0.000000 13 H 1.086069 2.681582 0.000000 14 H 1.077887 4.013676 1.806478 0.000000 15 H 2.687927 1.086397 2.053380 3.705939 0.000000 16 H 4.014303 1.078528 3.700723 5.092006 1.804735 17 S 4.426661 4.528721 3.447642 4.840385 3.526388 18 O 3.292430 3.323804 2.240878 3.870347 2.265803 19 O 5.768270 5.429623 4.788252 6.228427 4.488569 16 17 18 19 16 H 0.000000 17 S 5.008086 0.000000 18 O 3.920739 1.406885 0.000000 19 O 5.683762 1.403765 2.631311 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.939318 -0.669255 -0.396838 2 6 0 -2.824431 -1.384231 -0.152379 3 6 0 -2.776406 1.445602 -0.053494 4 6 0 -3.915295 0.787651 -0.343418 5 1 0 -4.888015 -1.144310 -0.639227 6 1 0 -2.827574 -2.473320 -0.186824 7 1 0 -2.743266 2.534027 -0.009065 8 1 0 -4.848264 1.310199 -0.545471 9 6 0 -1.538846 -0.744563 0.178073 10 6 0 -1.511000 0.741945 0.219964 11 6 0 -0.454135 -1.495491 0.429486 12 6 0 -0.395175 1.439168 0.491498 13 1 0 0.515839 -1.075887 0.679742 14 1 0 -0.457169 -2.573119 0.406032 15 1 0 0.566028 0.976800 0.697806 16 1 0 -0.360153 2.516487 0.528630 17 16 0 3.749874 -0.254065 -0.187355 18 8 0 2.537908 -0.124205 0.515212 19 8 0 4.858621 0.532858 -0.536624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7266669 0.3093658 0.2846595 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 308.0171504594 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001516 0.000122 -0.000125 Ang= 0.17 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) = -0.155812448601E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9995 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 -0.000032785 0.000004168 -0.000001222 2 6 0.000023853 0.000017085 0.000005443 3 6 0.000004029 0.000013620 0.000014411 4 6 0.000006183 0.000013269 -0.000014666 5 1 -0.000001164 -0.000004898 -0.000002018 6 1 0.000004941 -0.000011911 -0.000007108 7 1 -0.000010236 0.000004358 -0.000003627 8 1 -0.000002578 0.000003016 -0.000002119 9 6 -0.000189196 0.000232943 -0.000142762 10 6 0.000205983 0.000174538 -0.000069645 11 6 0.000238805 -0.000084988 0.000027038 12 6 -0.000066036 -0.000198852 -0.000009228 13 1 -0.000020346 -0.000040117 0.000040349 14 1 0.000064538 0.000013869 0.000081908 15 1 -0.000206719 -0.000197074 0.000148398 16 1 -0.000002052 0.000017940 -0.000002517 17 16 -0.000107275 0.000012444 0.000028876 18 8 0.000239916 0.000038282 -0.000224785 19 8 -0.000149863 -0.000007692 0.000133276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239916 RMS 0.000100991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365404 RMS 0.000063455 Search for a local minimum. Step number 35 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 DE= -1.83D-06 DEPred=-1.29D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 2.9598D+00 2.7084D-01 Trust test= 1.42D+00 RLast= 9.03D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00021 0.00037 0.00225 0.00316 Eigenvalues --- 0.00475 0.00773 0.00957 0.01250 0.01417 Eigenvalues --- 0.01625 0.01816 0.01943 0.01996 0.02258 Eigenvalues --- 0.02287 0.02418 0.02831 0.03047 0.03118 Eigenvalues --- 0.04060 0.04616 0.05967 0.09100 0.10368 Eigenvalues --- 0.10883 0.10991 0.11029 0.12510 0.14192 Eigenvalues --- 0.14478 0.14633 0.16111 0.25071 0.26105 Eigenvalues --- 0.26138 0.26904 0.27409 0.27698 0.27958 Eigenvalues --- 0.28023 0.35514 0.38138 0.39034 0.41705 Eigenvalues --- 0.48071 0.55824 0.65781 0.71287 0.84856 Eigenvalues --- 1.01586 Eigenvalue 1 is 7.84D-05 Eigenvector: D38 D43 D40 D36 D44 1 0.50689 0.41774 0.39840 0.33868 -0.30670 D35 D41 D42 D39 R15 1 -0.20788 -0.17019 -0.16884 -0.14816 0.13526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.16694712D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66702 -0.06797 -0.81727 -0.23228 0.45050 Iteration 1 RMS(Cart)= 0.00832338 RMS(Int)= 0.00012596 Iteration 2 RMS(Cart)= 0.00011543 RMS(Int)= 0.00005604 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54512 0.00004 0.00001 0.00002 0.00002 2.54514 R2 2.75538 0.00000 0.00002 0.00001 0.00002 2.75540 R3 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R4 2.05912 0.00001 0.00000 0.00001 0.00001 2.05913 R5 2.78445 0.00000 0.00002 -0.00004 -0.00001 2.78444 R6 2.54519 -0.00002 0.00000 0.00002 0.00001 2.54520 R7 2.05949 0.00001 0.00001 0.00000 0.00001 2.05950 R8 2.78449 0.00000 -0.00001 -0.00001 -0.00001 2.78448 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.81070 -0.00008 0.00003 -0.00016 -0.00009 2.81061 R11 2.53794 0.00025 -0.00005 0.00000 -0.00001 2.53793 R12 2.53879 -0.00037 0.00006 -0.00011 -0.00006 2.53873 R13 2.05237 -0.00005 -0.00005 0.00000 -0.00004 2.05233 R14 2.03691 0.00005 -0.00003 0.00001 -0.00002 2.03689 R15 8.36518 -0.00009 -0.00447 0.00903 0.00457 8.36974 R16 2.05299 -0.00010 0.00012 -0.00007 0.00002 2.05301 R17 2.03812 0.00002 0.00000 0.00001 0.00000 2.03812 R18 4.28175 0.00005 -0.00005 0.00056 0.00048 4.28223 R19 2.65863 -0.00022 -0.00027 0.00012 -0.00015 2.65848 R20 2.65273 -0.00018 -0.00015 0.00006 -0.00009 2.65264 A1 2.10615 -0.00001 0.00001 -0.00002 -0.00001 2.10614 A2 2.12974 0.00000 0.00001 0.00000 0.00001 2.12975 A3 2.04729 0.00000 -0.00002 0.00002 0.00001 2.04730 A4 2.12054 0.00000 0.00000 0.00000 -0.00001 2.12054 A5 2.13233 0.00001 0.00002 -0.00001 0.00002 2.13235 A6 2.03031 0.00000 -0.00002 0.00002 -0.00001 2.03030 A7 2.12042 -0.00001 -0.00001 0.00000 -0.00002 2.12040 A8 2.13275 0.00000 0.00000 -0.00001 -0.00001 2.13275 A9 2.03001 0.00001 0.00001 0.00001 0.00002 2.03004 A10 2.10590 -0.00001 0.00001 -0.00001 -0.00001 2.10590 A11 2.04750 0.00001 0.00000 0.00001 0.00001 2.04751 A12 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A13 2.04488 -0.00002 0.00000 0.00006 0.00001 2.04490 A14 2.09894 0.00001 -0.00005 0.00017 0.00003 2.09897 A15 2.13936 0.00001 0.00005 -0.00022 -0.00005 2.13931 A16 2.04425 0.00004 0.00005 0.00002 0.00006 2.04431 A17 2.09780 -0.00004 0.00008 0.00004 0.00006 2.09786 A18 2.14113 0.00000 -0.00013 -0.00006 -0.00012 2.14101 A19 2.15130 -0.00009 -0.00062 -0.00020 -0.00072 2.15058 A20 2.15634 0.00010 -0.00025 0.00039 0.00008 2.15642 A21 2.19463 -0.00010 0.00468 -0.00098 0.00368 2.19831 A22 1.97554 -0.00002 0.00087 -0.00018 0.00065 1.97619 A23 0.39127 -0.00001 -0.00672 -0.00263 -0.00938 0.38189 A24 1.85461 0.00002 -0.00166 0.00169 0.00004 1.85465 A25 2.15598 0.00009 -0.00010 0.00000 -0.00008 2.15590 A26 2.15594 -0.00004 0.00010 -0.00002 0.00007 2.15601 A27 1.97127 -0.00005 0.00000 0.00002 0.00001 1.97127 A28 2.86318 0.00006 -0.00370 -0.00218 -0.00582 2.85736 A29 0.53194 -0.00002 0.00099 -0.00487 -0.00393 0.52801 A30 2.79931 -0.00004 0.01131 -0.00330 0.00830 2.80761 A31 2.42328 -0.00002 -0.00100 -0.00044 -0.00167 2.42160 A32 2.55857 -0.00001 0.01260 -0.00200 0.01083 2.56940 D1 3.13957 0.00000 -0.00004 0.00011 0.00007 3.13964 D2 0.00053 0.00000 -0.00033 -0.00010 -0.00043 0.00010 D3 -0.00090 0.00000 -0.00006 0.00007 0.00001 -0.00089 D4 -3.13994 0.00000 -0.00035 -0.00014 -0.00049 -3.14043 D5 0.00437 0.00001 -0.00169 -0.00051 -0.00220 0.00216 D6 -3.13657 0.00000 -0.00162 -0.00050 -0.00212 -3.13869 D7 -3.13830 0.00001 -0.00167 -0.00047 -0.00214 -3.14044 D8 0.00395 0.00000 -0.00160 -0.00046 -0.00206 0.00189 D9 -0.01037 -0.00001 0.00400 0.00126 0.00525 -0.00512 D10 3.12869 -0.00002 0.00423 0.00145 0.00568 3.13437 D11 3.13365 -0.00001 0.00372 0.00106 0.00477 3.13843 D12 -0.01048 -0.00001 0.00396 0.00125 0.00521 -0.00527 D13 -3.14061 -0.00001 0.00011 0.00003 0.00013 -3.14048 D14 0.00030 0.00000 0.00004 0.00001 0.00005 0.00035 D15 0.00128 0.00000 -0.00022 -0.00012 -0.00034 0.00094 D16 -3.14100 0.00001 -0.00029 -0.00013 -0.00042 -3.14142 D17 -0.01109 -0.00002 0.00389 0.00127 0.00516 -0.00593 D18 3.12961 -0.00001 0.00455 0.00153 0.00607 3.13568 D19 3.13079 -0.00001 0.00357 0.00114 0.00471 3.13550 D20 -0.01170 0.00000 0.00424 0.00140 0.00562 -0.00608 D21 0.01508 0.00002 -0.00557 -0.00178 -0.00734 0.00773 D22 -3.12559 0.00002 -0.00625 -0.00205 -0.00828 -3.13387 D23 -3.12391 0.00002 -0.00582 -0.00198 -0.00779 -3.13170 D24 0.01860 0.00002 -0.00650 -0.00224 -0.00872 0.00988 D25 -3.13917 0.00001 -0.00132 -0.00024 -0.00154 -3.14071 D26 -0.00019 0.00000 -0.00046 -0.00049 -0.00093 -0.00112 D27 2.67063 0.00005 0.00706 0.00310 0.01017 2.68080 D28 -0.00026 0.00000 -0.00107 -0.00004 -0.00109 -0.00134 D29 3.13872 -0.00001 -0.00021 -0.00029 -0.00047 3.13825 D30 -0.47365 0.00005 0.00731 0.00330 0.01062 -0.46302 D31 -3.13828 0.00002 -0.00029 -0.00058 -0.00085 -3.13914 D32 0.00462 0.00003 -0.00042 -0.00026 -0.00067 0.00395 D33 0.00236 0.00002 0.00041 -0.00031 0.00011 0.00247 D34 -3.13793 0.00003 0.00029 0.00001 0.00030 -3.13763 D35 1.19665 -0.00005 -0.02085 0.00197 -0.01880 1.17785 D36 -0.02074 0.00000 0.01548 0.01201 0.02749 0.00675 D37 -0.40142 -0.00005 -0.00342 0.00188 -0.00147 -0.40289 D38 -1.61881 0.00000 0.03290 0.01192 0.04482 -1.57399 D39 -2.34967 0.00002 -0.01440 0.00489 -0.00943 -2.35911 D40 2.71613 0.00008 0.02192 0.01493 0.03685 2.75298 D41 1.22924 0.00005 0.00421 0.00453 0.00876 1.23801 D42 -1.91353 0.00005 0.00433 0.00425 0.00859 -1.90494 D43 0.88328 -0.00003 -0.00241 0.00810 0.00573 0.88901 D44 -1.63527 0.00001 -0.01436 -0.00772 -0.02198 -1.65725 D45 1.00741 -0.00004 0.01182 -0.01047 0.00123 1.00864 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.034592 0.001800 NO RMS Displacement 0.008407 0.001200 NO Predicted change in Energy=-1.304938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181306 -1.383139 0.547141 2 6 0 -1.927164 -1.505615 1.022618 3 6 0 -2.653404 0.711713 -0.582391 4 6 0 -3.555656 -0.240882 -0.278178 5 1 0 -3.953157 -2.120800 0.758217 6 1 0 -1.633319 -2.352592 1.641979 7 1 0 -2.918730 1.571575 -1.197200 8 1 0 -4.584197 -0.195307 -0.630797 9 6 0 -0.880041 -0.508215 0.740098 10 6 0 -1.259863 0.653660 -0.107182 11 6 0 0.356264 -0.664416 1.240934 12 6 0 -0.391286 1.622806 -0.440593 13 1 0 1.163304 0.040501 1.064085 14 1 0 0.647815 -1.498129 1.858782 15 1 0 0.647475 1.632982 -0.122557 16 1 0 -0.652526 2.472831 -1.050868 17 16 0 4.092262 0.952851 -0.503627 18 8 0 2.851539 1.167711 0.123703 19 8 0 4.968804 1.627670 -1.367754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.437812 2.831964 0.000000 4 C 1.458095 2.437951 1.346863 0.000000 5 H 1.088325 2.133778 3.392598 2.183167 0.000000 6 H 2.129501 1.089644 3.921525 3.441178 2.493274 7 H 3.441222 3.921721 1.089841 2.129619 4.304339 8 H 2.183251 3.392715 2.133774 1.088262 2.456643 9 C 2.469523 1.473463 2.526264 2.875285 3.470562 10 C 2.875523 2.526699 1.473482 2.469840 3.962371 11 C 3.675910 2.443220 3.778405 4.217843 4.574406 12 C 4.218475 3.779805 2.442821 3.675995 5.304588 13 H 4.601046 3.455892 4.210542 4.914207 5.562640 14 H 4.049172 2.707350 4.662700 4.880209 4.771573 15 H 4.919863 4.217937 3.457743 4.604552 6.002705 16 H 4.880253 4.663913 2.706385 4.048388 5.938721 17 S 7.711404 6.678845 6.750433 7.743801 8.704502 18 O 6.563638 5.548939 5.568742 6.572502 7.584247 19 O 8.896971 7.942653 7.717112 8.794605 9.908188 6 7 8 9 10 6 H 0.000000 7 H 5.011219 0.000000 8 H 4.304309 2.493284 0.000000 9 C 2.186903 3.497842 3.962074 0.000000 10 C 3.498083 2.186904 3.470751 1.487313 0.000000 11 C 2.639927 4.655078 5.303923 1.343015 2.483266 12 C 4.656559 2.638759 4.574081 2.484786 1.343440 13 H 3.725850 4.911273 5.996833 2.140401 2.760357 14 H 2.445543 5.610914 5.938796 2.136757 3.483454 15 H 4.919392 3.725111 5.565191 2.768069 2.144120 16 H 5.612316 2.443227 4.770059 3.485105 2.137472 17 S 6.950672 7.072331 8.753021 5.329668 5.375121 18 O 5.900139 5.933287 7.597187 4.136829 4.149841 19 O 8.275808 7.889577 9.753265 6.573738 6.429155 11 12 13 14 15 11 C 0.000000 12 C 2.935600 0.000000 13 H 1.086047 2.680391 0.000000 14 H 1.077875 4.013364 1.806836 0.000000 15 H 2.687369 1.086405 2.051876 3.705343 0.000000 16 H 4.014018 1.078529 3.699527 5.091707 1.804747 17 S 4.429077 4.533764 3.445126 4.842777 3.531904 18 O 3.291092 3.322868 2.237198 3.869574 2.266057 19 O 5.773598 5.439689 4.786938 6.233145 4.497157 16 17 18 19 16 H 0.000000 17 S 5.012267 0.000000 18 O 3.919366 1.406805 0.000000 19 O 5.693335 1.403717 2.630365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.944089 -0.669583 -0.387531 2 6 0 -2.828777 -1.384415 -0.144540 3 6 0 -2.778091 1.445769 -0.057893 4 6 0 -3.918384 0.787564 -0.341686 5 1 0 -4.894343 -1.144918 -0.623170 6 1 0 -2.833131 -2.473667 -0.173451 7 1 0 -2.743722 2.534375 -0.019045 8 1 0 -4.851293 1.310075 -0.544117 9 6 0 -1.540931 -0.744356 0.176192 10 6 0 -1.512890 0.742145 0.216563 11 6 0 -0.454261 -1.494929 0.420072 12 6 0 -0.397211 1.439315 0.488678 13 1 0 0.517434 -1.074252 0.661603 14 1 0 -0.457356 -2.572575 0.398032 15 1 0 0.563616 0.976808 0.696465 16 1 0 -0.361912 2.516653 0.525035 17 16 0 3.753544 -0.253909 -0.188996 18 8 0 2.535789 -0.122338 0.503004 19 8 0 4.870687 0.529960 -0.517573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7399887 0.3087642 0.2840254 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 307.9825754957 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 0.000064 0.000061 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) = -0.155832784828E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9995 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 -0.000023842 0.000011296 -0.000004837 2 6 0.000008238 0.000015513 0.000009872 3 6 -0.000002359 0.000007694 0.000009713 4 6 0.000011241 0.000010405 -0.000008927 5 1 -0.000000254 -0.000003638 -0.000002268 6 1 0.000003935 -0.000010476 -0.000010377 7 1 -0.000007135 0.000001177 -0.000001482 8 1 -0.000000439 0.000001732 -0.000001190 9 6 -0.000231398 0.000187096 -0.000115679 10 6 0.000171823 0.000176878 -0.000066572 11 6 0.000213003 -0.000102699 -0.000018694 12 6 -0.000055505 -0.000146237 -0.000020868 13 1 0.000029405 -0.000039805 0.000097788 14 1 0.000077534 0.000029305 0.000074073 15 1 -0.000191080 -0.000203046 0.000129902 16 1 -0.000000547 0.000009765 -0.000007907 17 16 -0.000081541 0.000001266 0.000013245 18 8 0.000106797 0.000032723 -0.000116086 19 8 -0.000027876 0.000021053 0.000040295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231398 RMS 0.000084294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320444 RMS 0.000053583 Search for a local minimum. Step number 36 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 DE= -2.03D-06 DEPred=-1.30D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.9598D+00 2.3858D-01 Trust test= 1.56D+00 RLast= 7.95D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00021 0.00028 0.00219 0.00325 Eigenvalues --- 0.00487 0.00771 0.00961 0.01287 0.01415 Eigenvalues --- 0.01579 0.01861 0.01937 0.02009 0.02260 Eigenvalues --- 0.02286 0.02439 0.02827 0.03047 0.03105 Eigenvalues --- 0.04279 0.04621 0.06213 0.09089 0.10367 Eigenvalues --- 0.10883 0.10990 0.11029 0.12488 0.13972 Eigenvalues --- 0.14469 0.14631 0.16095 0.24736 0.26086 Eigenvalues --- 0.26104 0.26667 0.27329 0.27698 0.27901 Eigenvalues --- 0.27979 0.35337 0.38103 0.38847 0.41737 Eigenvalues --- 0.47131 0.54920 0.65775 0.70895 0.83008 Eigenvalues --- 0.96513 Eigenvalue 1 is 5.38D-05 Eigenvector: D38 D40 D36 D43 D44 1 -0.54517 -0.42257 -0.33623 -0.33184 0.31019 D35 D39 R15 A30 D41 1 0.25933 0.17299 -0.12030 -0.11923 0.10660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.19076816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45264 0.37212 -0.64758 -0.51247 0.33528 Iteration 1 RMS(Cart)= 0.01362781 RMS(Int)= 0.00031268 Iteration 2 RMS(Cart)= 0.00034081 RMS(Int)= 0.00012351 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 0.00003 0.00001 0.00003 0.00004 2.54518 R2 2.75540 0.00000 0.00002 0.00002 0.00004 2.75544 R3 2.05664 0.00000 0.00000 0.00000 -0.00001 2.05663 R4 2.05913 0.00000 0.00001 0.00001 0.00002 2.05915 R5 2.78444 0.00000 0.00000 -0.00003 -0.00003 2.78441 R6 2.54520 -0.00002 0.00002 -0.00001 0.00001 2.54521 R7 2.05950 0.00000 0.00002 -0.00001 0.00000 2.05950 R8 2.78448 0.00000 -0.00001 -0.00002 -0.00003 2.78445 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.81061 -0.00004 -0.00010 -0.00018 -0.00027 2.81034 R11 2.53793 0.00029 -0.00011 0.00009 -0.00003 2.53790 R12 2.53873 -0.00032 0.00001 -0.00020 -0.00018 2.53856 R13 2.05233 -0.00002 -0.00007 0.00003 -0.00004 2.05229 R14 2.03689 0.00004 -0.00003 0.00000 -0.00003 2.03686 R15 8.36974 -0.00007 0.00139 0.00799 0.00937 8.37911 R16 2.05301 -0.00009 0.00012 0.00002 0.00015 2.05316 R17 2.03812 0.00001 0.00000 -0.00002 -0.00002 2.03811 R18 4.28223 0.00005 0.00021 -0.00216 -0.00194 4.28029 R19 2.65848 -0.00006 -0.00023 0.00003 -0.00019 2.65828 R20 2.65264 -0.00003 -0.00017 0.00005 -0.00011 2.65253 A1 2.10614 0.00000 -0.00002 0.00003 0.00000 2.10613 A2 2.12975 0.00000 0.00001 -0.00002 0.00000 2.12975 A3 2.04730 0.00000 0.00001 -0.00001 0.00000 2.04730 A4 2.12054 0.00000 -0.00001 0.00003 0.00002 2.12056 A5 2.13235 0.00000 0.00002 -0.00004 -0.00002 2.13233 A6 2.03030 0.00000 -0.00001 0.00001 0.00000 2.03029 A7 2.12040 0.00000 -0.00003 0.00005 0.00001 2.12042 A8 2.13275 0.00000 0.00002 -0.00009 -0.00007 2.13268 A9 2.03004 0.00001 0.00002 0.00004 0.00006 2.03009 A10 2.10590 -0.00001 0.00000 -0.00001 -0.00002 2.10588 A11 2.04751 0.00001 0.00001 0.00000 0.00001 2.04752 A12 2.12978 0.00000 -0.00001 0.00001 0.00001 2.12979 A13 2.04490 -0.00002 0.00005 -0.00002 0.00000 2.04490 A14 2.09897 0.00002 0.00005 0.00012 0.00013 2.09910 A15 2.13931 0.00000 -0.00010 -0.00010 -0.00014 2.13918 A16 2.04431 0.00003 0.00004 0.00013 0.00013 2.04445 A17 2.09786 -0.00002 0.00001 0.00030 0.00026 2.09812 A18 2.14101 -0.00001 -0.00005 -0.00043 -0.00040 2.14062 A19 2.15058 -0.00006 -0.00065 -0.00011 -0.00044 2.15014 A20 2.15642 0.00010 0.00001 0.00017 0.00009 2.15650 A21 2.19831 -0.00008 0.00586 0.00070 0.00625 2.20456 A22 1.97619 -0.00004 0.00065 -0.00007 0.00035 1.97654 A23 0.38189 0.00000 -0.01139 -0.00363 -0.01493 0.36697 A24 1.85465 0.00000 -0.00116 0.00064 -0.00039 1.85426 A25 2.15590 0.00006 0.00011 -0.00041 -0.00020 2.15570 A26 2.15601 -0.00003 -0.00001 0.00018 0.00012 2.15614 A27 1.97127 -0.00003 -0.00011 0.00023 0.00008 1.97135 A28 2.85736 0.00008 -0.00583 0.00235 -0.00349 2.85387 A29 0.52801 -0.00004 -0.00192 -0.00360 -0.00492 0.52309 A30 2.80761 -0.00001 0.01445 0.00196 0.01633 2.82394 A31 2.42160 0.00002 -0.00082 0.00084 0.00067 2.42228 A32 2.56940 -0.00003 0.01585 0.00120 0.01700 2.58640 D1 3.13964 0.00000 0.00006 0.00015 0.00021 3.13986 D2 0.00010 0.00000 -0.00051 0.00003 -0.00047 -0.00037 D3 -0.00089 0.00000 -0.00001 0.00010 0.00009 -0.00080 D4 -3.14043 0.00000 -0.00058 -0.00002 -0.00060 -3.14103 D5 0.00216 0.00001 -0.00256 -0.00015 -0.00271 -0.00055 D6 -3.13869 0.00000 -0.00246 -0.00019 -0.00265 -3.14135 D7 -3.14044 0.00001 -0.00250 -0.00010 -0.00260 3.14015 D8 0.00189 0.00000 -0.00239 -0.00014 -0.00254 -0.00065 D9 -0.00512 -0.00001 0.00611 0.00033 0.00643 0.00131 D10 3.13437 -0.00001 0.00658 0.00052 0.00711 3.14147 D11 3.13843 -0.00001 0.00557 0.00021 0.00577 -3.13899 D12 -0.00527 -0.00001 0.00604 0.00041 0.00645 0.00118 D13 -3.14048 -0.00001 0.00016 -0.00005 0.00010 -3.14038 D14 0.00035 0.00000 0.00005 -0.00001 0.00004 0.00038 D15 0.00094 0.00000 -0.00038 -0.00010 -0.00049 0.00045 D16 -3.14142 0.00001 -0.00049 -0.00006 -0.00055 3.14121 D17 -0.00593 -0.00001 0.00599 0.00045 0.00644 0.00051 D18 3.13568 -0.00001 0.00710 0.00032 0.00739 -3.14012 D19 3.13550 -0.00001 0.00547 0.00041 0.00588 3.14138 D20 -0.00608 -0.00001 0.00658 0.00027 0.00683 0.00075 D21 0.00773 0.00002 -0.00853 -0.00054 -0.00907 -0.00134 D22 -3.13387 0.00002 -0.00968 -0.00041 -0.01005 3.13926 D23 -3.13170 0.00002 -0.00902 -0.00075 -0.00977 -3.14147 D24 0.00988 0.00002 -0.01017 -0.00061 -0.01074 -0.00087 D25 -3.14071 0.00002 -0.00193 0.00005 -0.00186 3.14061 D26 -0.00112 -0.00001 -0.00108 -0.00007 -0.00114 -0.00226 D27 2.68080 0.00004 0.01217 0.00457 0.01679 2.69759 D28 -0.00134 0.00002 -0.00143 0.00026 -0.00114 -0.00248 D29 3.13825 -0.00001 -0.00058 0.00014 -0.00042 3.13783 D30 -0.46302 0.00004 0.01267 0.00478 0.01751 -0.44551 D31 -3.13914 0.00002 -0.00099 -0.00028 -0.00125 -3.14038 D32 0.00395 0.00002 -0.00079 -0.00016 -0.00097 0.00298 D33 0.00247 0.00002 0.00019 -0.00042 -0.00025 0.00223 D34 -3.13763 0.00002 0.00039 -0.00030 0.00003 -3.13760 D35 1.17785 -0.00004 -0.02727 -0.00568 -0.03305 1.14480 D36 0.00675 0.00000 0.02675 0.01058 0.03738 0.04413 D37 -0.40289 -0.00006 -0.00377 -0.00109 -0.00484 -0.40773 D38 -1.57399 -0.00002 0.05025 0.01517 0.06559 -1.50840 D39 -2.35911 0.00003 -0.01597 -0.00180 -0.01785 -2.37695 D40 2.75298 0.00007 0.03805 0.01446 0.05258 2.80556 D41 1.23801 0.00006 0.00844 0.00565 0.01397 1.25197 D42 -1.90494 0.00005 0.00826 0.00554 0.01372 -1.89122 D43 0.88901 -0.00002 0.00241 0.00351 0.00568 0.89470 D44 -1.65725 0.00000 -0.02393 -0.00784 -0.03155 -1.68880 D45 1.00864 -0.00002 0.01010 -0.00189 0.00781 1.01646 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.063525 0.001800 NO RMS Displacement 0.013903 0.001200 NO Predicted change in Energy=-1.645499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186741 -1.378112 0.557430 2 6 0 -1.931402 -1.502488 1.029296 3 6 0 -2.655355 0.708912 -0.584905 4 6 0 -3.559496 -0.239716 -0.273961 5 1 0 -3.960713 -2.111384 0.775885 6 1 0 -1.638634 -2.346704 1.652938 7 1 0 -2.919459 1.565915 -1.204221 8 1 0 -4.588428 -0.193646 -0.625370 9 6 0 -0.881238 -0.511389 0.736163 10 6 0 -1.261491 0.650431 -0.110746 11 6 0 0.358377 -0.673317 1.226851 12 6 0 -0.392962 1.619652 -0.443684 13 1 0 1.167798 0.026294 1.040218 14 1 0 0.650465 -1.506860 1.844648 15 1 0 0.645741 1.629691 -0.125181 16 1 0 -0.654023 2.469923 -1.053679 17 16 0 4.100584 0.960941 -0.501083 18 8 0 2.849970 1.164452 0.109949 19 8 0 4.993819 1.652610 -1.334138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346849 0.000000 3 C 2.437820 2.831967 0.000000 4 C 1.458115 2.437982 1.346868 0.000000 5 H 1.088322 2.133793 3.392607 2.183184 0.000000 6 H 2.129541 1.089654 3.921537 3.441227 2.493320 7 H 3.441242 3.921728 1.089843 2.129633 4.304366 8 H 2.183277 3.392752 2.133781 1.088261 2.456677 9 C 2.469514 1.473448 2.526232 2.875277 3.470552 10 C 2.875419 2.526566 1.473467 2.469783 3.962265 11 C 3.675965 2.443285 3.778306 4.217840 4.574489 12 C 4.218296 3.779448 2.442911 3.676003 5.304416 13 H 4.600809 3.455768 4.209927 4.913769 5.562478 14 H 4.049402 2.707556 4.662705 4.880361 4.771862 15 H 4.919425 4.217229 3.457804 4.604436 6.002248 16 H 4.880338 4.663746 2.706702 4.048688 5.938845 17 S 7.726365 6.692936 6.761157 7.756931 8.720914 18 O 6.565573 5.551512 5.567669 6.572696 7.586829 19 O 8.926637 7.968635 7.743499 8.824061 9.939994 6 7 8 9 10 6 H 0.000000 7 H 5.011234 0.000000 8 H 4.304373 2.493307 0.000000 9 C 2.186894 3.497804 3.962069 0.000000 10 C 3.497948 2.186929 3.470708 1.487170 0.000000 11 C 2.640043 4.654941 5.303931 1.342997 2.483031 12 C 4.656126 2.639032 4.574166 2.484309 1.343347 13 H 3.725937 4.910561 5.996389 2.140116 2.759657 14 H 2.445826 5.610874 5.938983 2.136777 3.483252 15 H 4.918515 3.725458 5.565183 2.767273 2.143989 16 H 5.612052 2.443786 4.770491 3.484736 2.137449 17 S 6.965554 7.081059 8.766267 5.340139 5.385222 18 O 5.903948 5.930812 7.597032 4.137935 4.149341 19 O 8.300998 7.914819 9.784195 6.594341 6.452127 11 12 13 14 15 11 C 0.000000 12 C 2.934776 0.000000 13 H 1.086024 2.678942 0.000000 14 H 1.077860 4.012516 1.807014 0.000000 15 H 2.685966 1.086484 2.049776 3.703809 0.000000 16 H 4.013194 1.078520 3.697940 5.090854 1.804850 17 S 4.434035 4.541932 3.442442 4.847248 3.538992 18 O 3.291337 3.321193 2.233945 3.870777 2.265030 19 O 5.784109 5.459981 4.787578 6.241126 4.513079 16 17 18 19 16 H 0.000000 17 S 5.018832 0.000000 18 O 3.916153 1.406702 0.000000 19 O 5.713561 1.403657 2.630546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952512 -0.671096 -0.371647 2 6 0 -2.835795 -1.385123 -0.132667 3 6 0 -2.782876 1.445507 -0.063571 4 6 0 -3.925289 0.786339 -0.336413 5 1 0 -4.905001 -1.147297 -0.596236 6 1 0 -2.841165 -2.474555 -0.153955 7 1 0 -2.747333 2.534331 -0.032635 8 1 0 -4.858838 1.308242 -0.537449 9 6 0 -1.544768 -0.743844 0.172388 10 6 0 -1.517017 0.742601 0.209610 11 6 0 -0.454802 -1.493258 0.404754 12 6 0 -0.400985 1.440085 0.478997 13 1 0 0.519453 -1.071061 0.632845 14 1 0 -0.457455 -2.570938 0.385212 15 1 0 0.559942 0.977605 0.686790 16 1 0 -0.365346 2.517473 0.513205 17 16 0 3.760365 -0.252517 -0.189885 18 8 0 2.533300 -0.115637 0.484195 19 8 0 4.893470 0.520537 -0.487736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7646903 0.3075627 0.2828204 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 307.9029260956 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000746 0.000110 0.000062 Ang= 0.09 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) = -0.155851824782E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9995 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 -0.000007713 0.000016945 -0.000007345 2 6 -0.000015944 0.000004063 0.000018166 3 6 -0.000009047 0.000005722 0.000002459 4 6 0.000014281 0.000003586 -0.000000742 5 1 0.000000653 -0.000002134 -0.000002297 6 1 -0.000000796 -0.000005798 -0.000013110 7 1 -0.000002339 -0.000002013 0.000002188 8 1 0.000002037 -0.000000026 0.000000375 9 6 -0.000266625 0.000100421 -0.000060253 10 6 0.000094490 0.000170842 -0.000082340 11 6 0.000225375 -0.000157754 -0.000035847 12 6 0.000003658 -0.000014364 -0.000055402 13 1 0.000054348 -0.000023624 0.000144500 14 1 0.000081736 0.000034055 0.000069896 15 1 -0.000192272 -0.000199363 0.000091318 16 1 0.000002987 0.000007196 -0.000012177 17 16 -0.000036873 -0.000028898 -0.000002333 18 8 0.000076289 0.000055150 -0.000082802 19 8 -0.000024248 0.000035994 0.000025746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266625 RMS 0.000078848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348267 RMS 0.000050203 Search for a local minimum. Step number 37 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 DE= -1.90D-06 DEPred=-1.65D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.9598D+00 3.5091D-01 Trust test= 1.16D+00 RLast= 1.17D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00020 0.00025 0.00205 0.00319 Eigenvalues --- 0.00455 0.00771 0.00957 0.01233 0.01428 Eigenvalues --- 0.01541 0.01843 0.01939 0.02010 0.02258 Eigenvalues --- 0.02286 0.02492 0.02827 0.03046 0.03102 Eigenvalues --- 0.04160 0.04592 0.05962 0.09093 0.10365 Eigenvalues --- 0.10883 0.10988 0.11030 0.12546 0.13919 Eigenvalues --- 0.14462 0.14630 0.16072 0.24238 0.26075 Eigenvalues --- 0.26102 0.26567 0.27305 0.27726 0.27859 Eigenvalues --- 0.27974 0.35580 0.38109 0.38711 0.41698 Eigenvalues --- 0.46583 0.54418 0.65782 0.70720 0.80890 Eigenvalues --- 0.92176 Eigenvalue 1 is 5.98D-05 Eigenvector: D38 D40 D36 D44 D43 1 -0.54663 -0.46806 -0.37581 0.31177 -0.30821 D35 R15 D30 D27 D39 1 0.19548 -0.15977 -0.10835 -0.10692 0.10323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.12605922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42590 0.48270 -1.42688 0.40459 0.11369 Iteration 1 RMS(Cart)= 0.01147612 RMS(Int)= 0.00017549 Iteration 2 RMS(Cart)= 0.00008493 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00001 0.00005 -0.00002 0.00004 2.54522 R2 2.75544 -0.00001 0.00003 -0.00004 0.00002 2.75545 R3 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R4 2.05915 0.00000 0.00003 -0.00001 0.00002 2.05916 R5 2.78441 0.00001 -0.00003 -0.00002 -0.00005 2.78436 R6 2.54521 -0.00002 0.00002 -0.00001 0.00001 2.54522 R7 2.05950 0.00000 0.00002 -0.00002 0.00000 2.05951 R8 2.78445 0.00000 -0.00004 -0.00001 -0.00006 2.78438 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.81034 0.00008 -0.00028 0.00011 -0.00021 2.81013 R11 2.53790 0.00035 0.00004 0.00002 0.00008 2.53797 R12 2.53856 -0.00018 -0.00021 0.00002 -0.00023 2.53833 R13 2.05229 0.00000 -0.00008 0.00006 -0.00003 2.05226 R14 2.03686 0.00004 0.00001 -0.00001 -0.00001 2.03685 R15 8.37911 -0.00004 0.00568 0.01355 0.01927 8.39838 R16 2.05316 -0.00009 0.00001 0.00000 -0.00002 2.05313 R17 2.03811 0.00001 0.00000 -0.00006 -0.00005 2.03805 R18 4.28029 0.00006 -0.00264 0.00124 -0.00143 4.27886 R19 2.65828 -0.00002 -0.00017 0.00007 -0.00014 2.65814 R20 2.65253 -0.00001 -0.00012 0.00002 -0.00009 2.65243 A1 2.10613 0.00001 -0.00002 0.00001 0.00000 2.10613 A2 2.12975 -0.00001 0.00000 -0.00001 -0.00001 2.12974 A3 2.04730 -0.00001 0.00002 -0.00001 0.00001 2.04731 A4 2.12056 0.00000 -0.00002 0.00001 0.00000 2.12056 A5 2.13233 0.00000 0.00001 -0.00001 -0.00002 2.13231 A6 2.03029 0.00000 0.00001 0.00000 0.00001 2.03031 A7 2.12042 0.00000 -0.00001 0.00001 0.00002 2.12044 A8 2.13268 0.00000 -0.00005 0.00000 -0.00009 2.13259 A9 2.03009 0.00000 0.00006 -0.00001 0.00006 2.03016 A10 2.10588 0.00001 -0.00004 0.00002 -0.00002 2.10586 A11 2.04752 0.00000 0.00003 -0.00002 0.00002 2.04754 A12 2.12979 0.00000 0.00001 0.00000 0.00000 2.12979 A13 2.04490 -0.00003 -0.00002 -0.00001 -0.00005 2.04485 A14 2.09910 0.00003 0.00005 0.00001 0.00012 2.09923 A15 2.13918 -0.00001 -0.00003 0.00000 -0.00007 2.13911 A16 2.04445 0.00001 0.00014 -0.00002 0.00013 2.04457 A17 2.09812 -0.00003 0.00017 -0.00001 0.00026 2.09838 A18 2.14062 0.00002 -0.00031 0.00003 -0.00039 2.14023 A19 2.15014 -0.00007 -0.00071 0.00011 -0.00059 2.14954 A20 2.15650 0.00011 0.00024 0.00002 0.00024 2.15674 A21 2.20456 -0.00008 0.00154 -0.00090 0.00059 2.20515 A22 1.97654 -0.00004 0.00046 -0.00013 0.00036 1.97690 A23 0.36697 0.00001 -0.00889 -0.00449 -0.01341 0.35356 A24 1.85426 -0.00001 0.00170 0.00258 0.00423 1.85849 A25 2.15570 0.00002 -0.00021 -0.00021 -0.00057 2.15513 A26 2.15614 0.00000 0.00014 0.00003 0.00023 2.15637 A27 1.97135 -0.00001 0.00008 0.00019 0.00033 1.97168 A28 2.85387 0.00008 -0.00680 -0.00113 -0.00798 2.84589 A29 0.52309 -0.00001 -0.00326 -0.00464 -0.00796 0.51513 A30 2.82394 -0.00002 0.00491 -0.00209 0.00264 2.82659 A31 2.42228 -0.00001 -0.00106 -0.00012 -0.00122 2.42106 A32 2.58640 -0.00006 0.00781 -0.00152 0.00625 2.59265 D1 3.13986 0.00000 0.00021 0.00009 0.00029 3.14015 D2 -0.00037 0.00000 -0.00041 -0.00012 -0.00054 -0.00091 D3 -0.00080 0.00000 0.00009 0.00006 0.00015 -0.00065 D4 -3.14103 0.00000 -0.00053 -0.00015 -0.00068 3.14148 D5 -0.00055 0.00001 -0.00227 -0.00082 -0.00310 -0.00365 D6 -3.14135 0.00000 -0.00220 -0.00082 -0.00302 3.13881 D7 3.14015 0.00001 -0.00216 -0.00079 -0.00296 3.13719 D8 -0.00065 0.00000 -0.00209 -0.00079 -0.00288 -0.00353 D9 0.00131 -0.00001 0.00542 0.00193 0.00736 0.00867 D10 3.14147 -0.00001 0.00600 0.00236 0.00836 -3.13335 D11 -3.13899 -0.00001 0.00483 0.00174 0.00657 -3.13241 D12 0.00118 -0.00001 0.00541 0.00216 0.00757 0.00875 D13 -3.14038 -0.00001 0.00011 0.00001 0.00012 -3.14026 D14 0.00038 0.00000 0.00003 0.00001 0.00005 0.00043 D15 0.00045 0.00000 -0.00041 -0.00018 -0.00059 -0.00014 D16 3.14121 0.00000 -0.00048 -0.00018 -0.00067 3.14054 D17 0.00051 -0.00001 0.00542 0.00200 0.00741 0.00793 D18 -3.14012 -0.00002 0.00641 0.00213 0.00855 -3.13156 D19 3.14138 0.00000 0.00492 0.00181 0.00673 -3.13507 D20 0.00075 -0.00001 0.00592 0.00195 0.00787 0.00862 D21 -0.00134 0.00002 -0.00764 -0.00277 -0.01042 -0.01176 D22 3.13926 0.00002 -0.00866 -0.00291 -0.01158 3.12768 D23 -3.14147 0.00001 -0.00823 -0.00320 -0.01144 3.13027 D24 -0.00087 0.00002 -0.00925 -0.00335 -0.01261 -0.01347 D25 3.14061 0.00004 -0.00156 0.00017 -0.00137 3.13924 D26 -0.00226 -0.00001 -0.00127 -0.00023 -0.00151 -0.00378 D27 2.69759 0.00004 0.00986 0.00568 0.01550 2.71309 D28 -0.00248 0.00004 -0.00095 0.00062 -0.00032 -0.00280 D29 3.13783 0.00000 -0.00066 0.00022 -0.00046 3.13737 D30 -0.44551 0.00005 0.01048 0.00613 0.01656 -0.42895 D31 -3.14038 0.00002 -0.00129 -0.00058 -0.00188 3.14092 D32 0.00298 0.00002 -0.00083 -0.00039 -0.00123 0.00174 D33 0.00223 0.00001 -0.00024 -0.00043 -0.00068 0.00155 D34 -3.13760 0.00001 0.00021 -0.00025 -0.00003 -3.13763 D35 1.14480 -0.00004 -0.01359 -0.00096 -0.01457 1.13022 D36 0.04413 0.00000 0.02398 0.01221 0.03615 0.08027 D37 -0.40773 -0.00007 -0.00038 -0.00011 -0.00047 -0.40820 D38 -1.50840 -0.00003 0.03720 0.01307 0.05025 -1.45815 D39 -2.37695 0.00003 -0.00434 0.00374 -0.00060 -2.37755 D40 2.80556 0.00007 0.03323 0.01691 0.05012 2.85569 D41 1.25197 0.00004 0.01669 0.00834 0.02504 1.27701 D42 -1.89122 0.00004 0.01627 0.00817 0.02445 -1.86677 D43 0.89470 -0.00002 -0.00318 0.00433 0.00121 0.89591 D44 -1.68880 0.00000 -0.01729 -0.00741 -0.02483 -1.71364 D45 1.01646 -0.00001 -0.00102 -0.00719 -0.00801 1.00845 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.059597 0.001800 NO RMS Displacement 0.011493 0.001200 NO Predicted change in Energy=-1.373295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192194 -1.372381 0.564767 2 6 0 -1.937209 -1.499001 1.037036 3 6 0 -2.652721 0.705640 -0.590117 4 6 0 -3.560133 -0.238419 -0.274802 5 1 0 -3.969353 -2.100581 0.788799 6 1 0 -1.647932 -2.340094 1.666515 7 1 0 -2.913196 1.559375 -1.215457 8 1 0 -4.588248 -0.191751 -0.628519 9 6 0 -0.882549 -0.515215 0.735671 10 6 0 -1.260224 0.646659 -0.112123 11 6 0 0.359054 -0.684048 1.219066 12 6 0 -0.390634 1.616053 -0.441273 13 1 0 1.171605 0.009800 1.024761 14 1 0 0.649577 -1.517458 1.837774 15 1 0 0.646585 1.625857 -0.118007 16 1 0 -0.649228 2.466624 -1.051849 17 16 0 4.105056 0.971768 -0.506313 18 8 0 2.851001 1.158230 0.102931 19 8 0 4.997555 1.684147 -1.322449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.437819 2.831965 0.000000 4 C 1.458124 2.438005 1.346874 0.000000 5 H 1.088320 2.133806 3.392610 2.183198 0.000000 6 H 2.129569 1.089662 3.921541 3.441259 2.493340 7 H 3.441254 3.921726 1.089844 2.129653 4.304391 8 H 2.183297 3.392784 2.133789 1.088262 2.456716 9 C 2.469495 1.473419 2.526205 2.875262 3.470528 10 C 2.875275 2.526406 1.473433 2.469698 3.962116 11 C 3.676041 2.443380 3.778249 4.217850 4.574582 12 C 4.218008 3.779001 2.442957 3.675935 5.304118 13 H 4.600518 3.455627 4.209215 4.913229 5.562269 14 H 4.049790 2.707948 4.662831 4.880633 4.772305 15 H 4.918520 4.216023 3.457616 4.603975 6.001293 16 H 4.880377 4.663530 2.707073 4.049003 5.938903 17 S 7.738999 6.707875 6.763534 7.763586 8.735715 18 O 6.567914 5.555212 5.565619 6.572363 7.589960 19 O 8.942927 7.986899 7.747290 8.833337 9.959265 6 7 8 9 10 6 H 0.000000 7 H 5.011239 0.000000 8 H 4.304419 2.493339 0.000000 9 C 2.186885 3.497764 3.962052 0.000000 10 C 3.497794 2.186941 3.470640 1.487059 0.000000 11 C 2.640207 4.654833 5.303935 1.343038 2.482923 12 C 4.655606 2.639297 4.574186 2.483844 1.343224 13 H 3.726076 4.909720 5.995821 2.139804 2.758965 14 H 2.446346 5.610924 5.939269 2.136944 3.483222 15 H 4.917123 3.725702 5.564873 2.766082 2.143545 16 H 5.611724 2.444467 4.770959 3.484398 2.137446 17 S 6.984732 7.078419 8.771673 5.350686 5.389556 18 O 5.909608 5.926638 7.596045 4.140069 4.148509 19 O 8.324117 7.912458 9.792250 6.606714 6.457637 11 12 13 14 15 11 C 0.000000 12 C 2.934148 0.000000 13 H 1.086011 2.677666 0.000000 14 H 1.077857 4.011855 1.807214 0.000000 15 H 2.684418 1.086472 2.047731 3.702096 0.000000 16 H 4.012533 1.078492 3.696447 5.090159 1.805016 17 S 4.444231 4.542088 3.445969 4.861206 3.541134 18 O 3.293865 3.318729 2.233614 3.874952 2.264275 19 O 5.795113 5.460192 4.790691 6.256372 4.514977 16 17 18 19 16 H 0.000000 17 S 5.013523 0.000000 18 O 3.911140 1.406627 0.000000 19 O 5.707158 1.403608 2.629827 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.960334 -0.664130 -0.361020 2 6 0 -2.845672 -1.382381 -0.125006 3 6 0 -2.779473 1.448213 -0.066848 4 6 0 -3.925873 0.793321 -0.333220 5 1 0 -4.916376 -1.136820 -0.577788 6 1 0 -2.856357 -2.471872 -0.141090 7 1 0 -2.738489 2.536988 -0.041385 8 1 0 -4.857415 1.318802 -0.534250 9 6 0 -1.549692 -0.745847 0.168634 10 6 0 -1.516586 0.740346 0.207093 11 6 0 -0.459809 -1.499087 0.388944 12 6 0 -0.398456 1.433020 0.479563 13 1 0 0.517938 -1.079721 0.607035 14 1 0 -0.466037 -2.576737 0.368792 15 1 0 0.559725 0.965917 0.689622 16 1 0 -0.358294 2.510186 0.514827 17 16 0 3.765821 -0.251385 -0.192851 18 8 0 2.532251 -0.124172 0.471017 19 8 0 4.902441 0.526009 -0.464640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7769776 0.3069433 0.2821426 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 307.8625554093 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001492 0.000038 0.000386 Ang= -0.18 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) = -0.155872911124E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9995 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 0.000008942 0.000014466 -0.000004834 2 6 -0.000040728 -0.000015516 0.000020877 3 6 -0.000029234 -0.000002598 -0.000012790 4 6 0.000012886 0.000002887 0.000002891 5 1 0.000001550 0.000000502 -0.000001987 6 1 -0.000003277 -0.000000632 -0.000012176 7 1 0.000001937 -0.000004902 0.000005177 8 1 0.000004255 -0.000001554 0.000001939 9 6 -0.000236901 -0.000008182 -0.000002059 10 6 -0.000006481 0.000130802 -0.000071983 11 6 0.000160613 -0.000138927 -0.000045306 12 6 0.000061027 0.000124590 -0.000067044 13 1 0.000102412 -0.000028948 0.000170866 14 1 0.000078966 0.000037141 0.000047121 15 1 -0.000142275 -0.000176111 0.000039714 16 1 0.000008249 0.000006386 -0.000020638 17 16 -0.000018360 -0.000049545 -0.000007579 18 8 -0.000040650 0.000042226 0.000004216 19 8 0.000077068 0.000067916 -0.000046405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236901 RMS 0.000069617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337850 RMS 0.000049150 Search for a local minimum. Step number 38 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 DE= -2.11D-06 DEPred=-1.37D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.9598D+00 3.1127D-01 Trust test= 1.54D+00 RLast= 1.04D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00023 0.00026 0.00174 0.00339 Eigenvalues --- 0.00474 0.00773 0.00958 0.01200 0.01432 Eigenvalues --- 0.01502 0.01876 0.01930 0.02015 0.02257 Eigenvalues --- 0.02286 0.02481 0.02834 0.03045 0.03115 Eigenvalues --- 0.03906 0.04545 0.05829 0.09095 0.10364 Eigenvalues --- 0.10883 0.10989 0.11027 0.12491 0.14020 Eigenvalues --- 0.14457 0.14630 0.16056 0.23815 0.26100 Eigenvalues --- 0.26120 0.26551 0.27332 0.27728 0.27846 Eigenvalues --- 0.27973 0.36338 0.38065 0.38687 0.41743 Eigenvalues --- 0.46642 0.57062 0.65780 0.71039 0.80328 Eigenvalues --- 0.93971 Eigenvalue 1 is 3.30D-05 Eigenvector: D38 D40 D36 D44 D35 1 -0.56303 -0.46892 -0.36198 0.30575 0.24673 D43 R15 D39 D30 D27 1 -0.23325 -0.15285 0.13978 -0.12482 -0.12232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.04238749D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01900 -0.39054 -1.36477 0.77861 -0.04230 Iteration 1 RMS(Cart)= 0.01822618 RMS(Int)= 0.00028724 Iteration 2 RMS(Cart)= 0.00034195 RMS(Int)= 0.00011403 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 -0.00001 0.00005 -0.00001 0.00003 2.54525 R2 2.75545 0.00000 0.00002 0.00000 0.00003 2.75548 R3 2.05663 0.00000 0.00000 0.00000 -0.00001 2.05662 R4 2.05916 -0.00001 0.00002 -0.00002 0.00000 2.05917 R5 2.78436 0.00003 -0.00007 0.00002 -0.00006 2.78430 R6 2.54522 -0.00001 0.00001 -0.00001 0.00001 2.54523 R7 2.05951 -0.00001 0.00000 -0.00002 -0.00002 2.05948 R8 2.78438 0.00001 -0.00007 0.00000 -0.00007 2.78431 R9 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R10 2.81013 0.00018 -0.00031 0.00018 -0.00017 2.80997 R11 2.53797 0.00034 0.00006 0.00006 0.00006 2.53803 R12 2.53833 0.00000 -0.00030 0.00007 -0.00020 2.53813 R13 2.05226 0.00003 -0.00002 0.00006 0.00004 2.05231 R14 2.03685 0.00002 -0.00001 0.00000 -0.00001 2.03684 R15 8.39838 -0.00001 0.02230 0.01172 0.03399 8.43237 R16 2.05313 -0.00007 0.00006 -0.00001 0.00012 2.05325 R17 2.03805 0.00001 -0.00007 -0.00004 -0.00011 2.03794 R18 4.27886 0.00005 -0.00286 -0.00248 -0.00529 4.27357 R19 2.65814 0.00009 -0.00016 0.00009 -0.00005 2.65809 R20 2.65243 0.00011 -0.00010 0.00009 -0.00001 2.65242 A1 2.10613 0.00003 0.00000 0.00004 0.00003 2.10616 A2 2.12974 -0.00001 -0.00001 -0.00001 -0.00002 2.12972 A3 2.04731 -0.00001 0.00001 -0.00003 -0.00001 2.04730 A4 2.12056 0.00000 0.00002 0.00002 0.00005 2.12062 A5 2.13231 0.00000 -0.00004 -0.00002 -0.00008 2.13223 A6 2.03031 0.00001 0.00002 0.00000 0.00003 2.03034 A7 2.12044 0.00000 0.00004 0.00004 0.00008 2.12052 A8 2.13259 0.00000 -0.00013 -0.00001 -0.00015 2.13244 A9 2.03016 0.00000 0.00008 -0.00002 0.00007 2.03022 A10 2.10586 0.00002 -0.00003 0.00003 0.00000 2.10586 A11 2.04754 -0.00001 0.00002 -0.00003 -0.00001 2.04753 A12 2.12979 -0.00001 0.00001 0.00000 0.00001 2.12980 A13 2.04485 -0.00003 -0.00006 -0.00001 -0.00005 2.04480 A14 2.09923 0.00004 0.00018 0.00005 0.00029 2.09951 A15 2.13911 -0.00001 -0.00012 -0.00004 -0.00024 2.13887 A16 2.04457 -0.00001 0.00017 0.00000 0.00013 2.04471 A17 2.09838 -0.00001 0.00038 0.00013 0.00052 2.09889 A18 2.14023 0.00002 -0.00055 -0.00013 -0.00065 2.13958 A19 2.14954 -0.00004 -0.00035 -0.00013 -0.00034 2.14921 A20 2.15674 0.00009 0.00023 0.00019 0.00036 2.15710 A21 2.20515 -0.00006 0.00212 0.00135 0.00319 2.20835 A22 1.97690 -0.00005 0.00012 -0.00006 -0.00003 1.97688 A23 0.35356 0.00001 -0.01658 -0.00326 -0.01980 0.33376 A24 1.85849 -0.00002 0.00392 -0.00022 0.00371 1.86220 A25 2.15513 -0.00003 -0.00064 -0.00050 -0.00103 2.15410 A26 2.15637 0.00003 0.00026 0.00020 0.00040 2.15677 A27 1.97168 0.00001 0.00038 0.00030 0.00062 1.97231 A28 2.84589 0.00009 -0.00609 0.00749 0.00130 2.84719 A29 0.51513 0.00000 -0.00847 -0.00460 -0.01269 0.50244 A30 2.82659 0.00002 0.00750 0.00249 0.00946 2.83605 A31 2.42106 0.00001 0.00041 0.00038 0.00141 2.42247 A32 2.59265 -0.00008 0.00971 0.00236 0.01167 2.60433 D1 3.14015 0.00000 0.00038 -0.00002 0.00036 3.14051 D2 -0.00091 0.00000 -0.00054 0.00015 -0.00039 -0.00130 D3 -0.00065 0.00000 0.00020 0.00000 0.00019 -0.00046 D4 3.14148 0.00000 -0.00072 0.00017 -0.00056 3.14092 D5 -0.00365 0.00000 -0.00331 0.00075 -0.00256 -0.00621 D6 3.13881 0.00000 -0.00326 0.00071 -0.00254 3.13627 D7 3.13719 0.00000 -0.00314 0.00074 -0.00240 3.13479 D8 -0.00353 0.00000 -0.00308 0.00070 -0.00239 -0.00592 D9 0.00867 -0.00001 0.00785 -0.00180 0.00605 0.01472 D10 -3.13335 0.00000 0.00899 -0.00189 0.00709 -3.12626 D11 -3.13241 -0.00001 0.00697 -0.00164 0.00534 -3.12708 D12 0.00875 -0.00001 0.00811 -0.00173 0.00638 0.01513 D13 -3.14026 -0.00001 0.00010 -0.00005 0.00005 -3.14020 D14 0.00043 0.00000 0.00004 -0.00001 0.00003 0.00046 D15 -0.00014 0.00000 -0.00067 0.00011 -0.00056 -0.00070 D16 3.14054 0.00000 -0.00073 0.00015 -0.00058 3.13997 D17 0.00793 0.00000 0.00797 -0.00176 0.00622 0.01414 D18 -3.13156 -0.00001 0.00908 -0.00215 0.00693 -3.12463 D19 -3.13507 0.00000 0.00724 -0.00161 0.00564 -3.12943 D20 0.00862 -0.00001 0.00835 -0.00200 0.00635 0.01497 D21 -0.01176 0.00001 -0.01115 0.00251 -0.00865 -0.02040 D22 3.12768 0.00002 -0.01229 0.00291 -0.00938 3.11830 D23 3.13027 0.00001 -0.01232 0.00261 -0.00971 3.12057 D24 -0.01347 0.00002 -0.01346 0.00301 -0.01044 -0.02391 D25 3.13924 0.00004 -0.00148 0.00055 -0.00092 3.13833 D26 -0.00378 0.00000 -0.00159 0.00049 -0.00113 -0.00491 D27 2.71309 0.00003 0.01934 0.00469 0.02402 2.73710 D28 -0.00280 0.00004 -0.00028 0.00045 0.00018 -0.00262 D29 3.13737 0.00000 -0.00039 0.00039 -0.00004 3.13733 D30 -0.42895 0.00004 0.02055 0.00459 0.02511 -0.40384 D31 3.14092 0.00002 -0.00208 0.00042 -0.00165 3.13927 D32 0.00174 0.00001 -0.00139 0.00021 -0.00120 0.00054 D33 0.00155 0.00001 -0.00092 0.00000 -0.00090 0.00065 D34 -3.13763 0.00000 -0.00023 -0.00020 -0.00045 -3.13808 D35 1.13022 -0.00002 -0.02297 -0.01129 -0.03445 1.09578 D36 0.08027 0.00001 0.04124 0.01724 0.05843 0.13871 D37 -0.40820 -0.00008 -0.00263 -0.00452 -0.00719 -0.41539 D38 -1.45815 -0.00005 0.06158 0.02400 0.08569 -1.37246 D39 -2.37755 0.00003 -0.00564 -0.00765 -0.01340 -2.39095 D40 2.85569 0.00006 0.05857 0.02087 0.07948 2.93517 D41 1.27701 0.00003 0.02770 -0.00047 0.02717 1.30418 D42 -1.86677 0.00004 0.02708 -0.00028 0.02676 -1.84001 D43 0.89591 -0.00001 0.00129 0.01185 0.01297 0.90888 D44 -1.71364 -0.00002 -0.03004 -0.01299 -0.04314 -1.75677 D45 1.00845 0.00001 -0.00378 -0.00247 -0.00621 1.00223 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.091987 0.001800 NO RMS Displacement 0.018490 0.001200 NO Predicted change in Energy=-1.817742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201089 -1.364133 0.577532 2 6 0 -1.945126 -1.495547 1.045928 3 6 0 -2.653002 0.702709 -0.593287 4 6 0 -3.564726 -0.234299 -0.269470 5 1 0 -3.982191 -2.085384 0.810146 6 1 0 -1.658915 -2.333799 1.680580 7 1 0 -2.910149 1.553334 -1.224196 8 1 0 -4.593270 -0.184779 -0.621537 9 6 0 -0.885041 -0.521506 0.732343 10 6 0 -1.260167 0.640042 -0.116873 11 6 0 0.359420 -0.698836 1.205320 12 6 0 -0.387652 1.606122 -0.447593 13 1 0 1.175763 -0.012396 1.000740 14 1 0 0.648818 -1.531936 1.824960 15 1 0 0.649396 1.612477 -0.123480 16 1 0 -0.643207 2.456605 -1.059462 17 16 0 4.117398 0.992111 -0.506310 18 8 0 2.853157 1.151594 0.089332 19 8 0 5.017394 1.732824 -1.288263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.437837 2.832038 0.000000 4 C 1.458139 2.438057 1.346878 0.000000 5 H 1.088317 2.133807 3.392614 2.183201 0.000000 6 H 2.129617 1.089664 3.921614 3.441324 2.493387 7 H 3.441290 3.921785 1.089832 2.129695 4.304426 8 H 2.183302 3.392818 2.133793 1.088258 2.456712 9 C 2.469426 1.473388 2.526199 2.875210 3.470462 10 C 2.875081 2.526265 1.473393 2.469565 3.961909 11 C 3.676135 2.443581 3.778095 4.217787 4.574742 12 C 4.217667 3.778449 2.443193 3.675959 5.303756 13 H 4.600341 3.455681 4.208532 4.912730 5.562203 14 H 4.050435 2.708646 4.663000 4.881030 4.773091 15 H 4.917099 4.214128 3.457489 4.603338 5.999786 16 H 4.880630 4.663386 2.707905 4.049731 5.939185 17 S 7.764460 6.734395 6.777140 7.783007 8.763981 18 O 6.574277 5.562909 5.566440 6.575611 7.597341 19 O 8.978630 8.021690 7.770399 8.863424 9.998728 6 7 8 9 10 6 H 0.000000 7 H 5.011298 0.000000 8 H 4.304471 2.493418 0.000000 9 C 2.186879 3.497723 3.961987 0.000000 10 C 3.497651 2.186940 3.470532 1.486970 0.000000 11 C 2.640578 4.654557 5.303848 1.343070 2.482710 12 C 4.654911 2.639865 4.574364 2.483232 1.343119 13 H 3.726458 4.908821 5.995269 2.139660 2.758349 14 H 2.447337 5.610926 5.939669 2.137172 3.483163 15 H 4.914878 3.726316 5.564507 2.764202 2.142920 16 H 5.611369 2.445825 4.771969 3.483991 2.137526 17 S 7.014980 7.086377 8.790568 5.371190 5.403130 18 O 5.919360 5.924731 7.598718 4.145703 4.150137 19 O 8.362090 7.929833 9.822759 6.633520 6.478742 11 12 13 14 15 11 C 0.000000 12 C 2.933099 0.000000 13 H 1.086033 2.676104 0.000000 14 H 1.077850 4.010757 1.807211 0.000000 15 H 2.681784 1.086535 2.044785 3.699156 0.000000 16 H 4.011398 1.078432 3.694463 5.088977 1.805392 17 S 4.462216 4.547079 3.454482 4.882282 3.543790 18 O 3.299734 3.316282 2.235886 3.882377 2.261474 19 O 5.816154 5.471499 4.800360 6.279751 4.522234 16 17 18 19 16 H 0.000000 17 S 5.011395 0.000000 18 O 3.904785 1.406602 0.000000 19 O 5.711271 1.403602 2.630497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974158 -0.657890 -0.341070 2 6 0 -2.860134 -1.379940 -0.113696 3 6 0 -2.781244 1.450644 -0.068871 4 6 0 -3.932873 0.799535 -0.321635 5 1 0 -4.934660 -1.127396 -0.544619 6 1 0 -2.875781 -2.469443 -0.124021 7 1 0 -2.735046 2.539327 -0.049726 8 1 0 -4.863755 1.328142 -0.517441 9 6 0 -1.558051 -0.747645 0.161359 10 6 0 -1.519509 0.738358 0.198637 11 6 0 -0.467224 -1.504118 0.365525 12 6 0 -0.397311 1.426445 0.465422 13 1 0 0.514832 -1.087289 0.568719 14 1 0 -0.476652 -2.581752 0.346116 15 1 0 0.559304 0.954408 0.671885 16 1 0 -0.351981 2.503382 0.499610 17 16 0 3.778128 -0.248955 -0.193871 18 8 0 2.531361 -0.129267 0.446265 19 8 0 4.925728 0.525713 -0.424091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8058648 0.3053401 0.2805136 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 307.7393988552 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001085 0.000096 0.000414 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155898375889E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9995 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 0.000019107 0.000010275 -0.000003387 2 6 -0.000050016 -0.000026961 0.000021076 3 6 -0.000030933 -0.000003797 -0.000018132 4 6 0.000010387 -0.000000333 0.000006438 5 1 0.000001515 0.000002002 -0.000001320 6 1 -0.000006135 0.000004723 -0.000009267 7 1 0.000004557 -0.000005328 0.000006641 8 1 0.000004542 -0.000002259 0.000002516 9 6 -0.000201849 -0.000104457 0.000043200 10 6 -0.000095754 0.000092650 -0.000074323 11 6 0.000138875 -0.000128510 -0.000021806 12 6 0.000110451 0.000227233 -0.000070630 13 1 0.000121398 -0.000035363 0.000171033 14 1 0.000057004 0.000030747 0.000028324 15 1 -0.000108712 -0.000116165 -0.000027464 16 1 0.000011659 0.000008608 -0.000020366 17 16 -0.000010066 -0.000061891 -0.000007622 18 8 0.000024180 0.000056645 -0.000025005 19 8 -0.000000208 0.000052182 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227233 RMS 0.000069565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313639 RMS 0.000053463 Search for a local minimum. Step number 39 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 DE= -2.55D-06 DEPred=-1.82D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.9598D+00 4.8306D-01 Trust test= 1.40D+00 RLast= 1.61D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00021 0.00027 0.00140 0.00333 Eigenvalues --- 0.00436 0.00773 0.00961 0.01160 0.01422 Eigenvalues --- 0.01477 0.01783 0.01928 0.01995 0.02255 Eigenvalues --- 0.02286 0.02680 0.02841 0.03047 0.03127 Eigenvalues --- 0.03480 0.04517 0.05669 0.09108 0.10364 Eigenvalues --- 0.10883 0.10989 0.11026 0.12506 0.14088 Eigenvalues --- 0.14458 0.14629 0.16045 0.23602 0.26098 Eigenvalues --- 0.26158 0.26535 0.27337 0.27731 0.27847 Eigenvalues --- 0.27973 0.37308 0.38105 0.38658 0.41951 Eigenvalues --- 0.46366 0.55305 0.65770 0.71266 0.80812 Eigenvalues --- 0.93299 Eigenvalue 1 is 4.18D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.54367 0.49028 0.38708 -0.30509 0.25247 R15 D35 D30 D27 A23 1 0.19672 -0.19094 0.12149 0.11904 -0.09874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.63848410D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.08081 -2.96497 -1.60668 4.08219 -1.59136 Iteration 1 RMS(Cart)= 0.01554571 RMS(Int)= 0.00043050 Iteration 2 RMS(Cart)= 0.00018297 RMS(Int)= 0.00033628 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00033628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54525 -0.00002 -0.00002 0.00002 -0.00001 2.54524 R2 2.75548 0.00000 -0.00001 0.00001 0.00000 2.75548 R3 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R4 2.05917 -0.00001 -0.00004 0.00001 -0.00003 2.05914 R5 2.78430 0.00003 -0.00001 0.00003 0.00002 2.78432 R6 2.54523 0.00000 0.00000 -0.00003 -0.00003 2.54520 R7 2.05948 -0.00001 -0.00004 0.00000 -0.00004 2.05944 R8 2.78431 0.00001 -0.00004 -0.00001 -0.00005 2.78426 R9 2.05651 -0.00001 -0.00001 0.00000 -0.00001 2.05650 R10 2.80997 0.00028 0.00037 0.00000 0.00040 2.81036 R11 2.53803 0.00031 0.00013 0.00021 0.00033 2.53837 R12 2.53813 0.00017 0.00014 -0.00018 -0.00001 2.53811 R13 2.05231 0.00004 0.00015 0.00000 0.00015 2.05245 R14 2.03684 0.00001 0.00002 0.00001 0.00003 2.03687 R15 8.43237 0.00000 0.03761 0.00097 0.03852 8.47089 R16 2.05325 -0.00005 -0.00008 -0.00012 -0.00019 2.05306 R17 2.03794 0.00002 -0.00014 0.00000 -0.00014 2.03780 R18 4.27357 0.00005 -0.00415 -0.00322 -0.00734 4.26622 R19 2.65809 0.00001 0.00027 -0.00021 0.00013 2.65822 R20 2.65242 0.00003 0.00020 -0.00003 0.00017 2.65260 A1 2.10616 0.00003 0.00007 0.00003 0.00011 2.10627 A2 2.12972 -0.00002 -0.00003 -0.00001 -0.00005 2.12967 A3 2.04730 -0.00002 -0.00004 -0.00002 -0.00006 2.04724 A4 2.12062 0.00000 0.00003 0.00000 0.00003 2.12064 A5 2.13223 -0.00001 -0.00008 0.00005 -0.00002 2.13221 A6 2.03034 0.00001 0.00005 -0.00005 -0.00001 2.03033 A7 2.12052 0.00000 0.00009 0.00002 0.00010 2.12063 A8 2.13244 0.00000 -0.00007 -0.00005 -0.00010 2.13235 A9 2.03022 0.00000 -0.00002 0.00003 -0.00001 2.03021 A10 2.10586 0.00003 0.00006 -0.00002 0.00006 2.10591 A11 2.04753 -0.00002 -0.00005 0.00001 -0.00005 2.04748 A12 2.12980 -0.00001 -0.00001 0.00001 -0.00001 2.12979 A13 2.04480 -0.00002 -0.00004 -0.00013 -0.00012 2.04468 A14 2.09951 0.00004 0.00021 -0.00025 -0.00001 2.09951 A15 2.13887 -0.00001 -0.00017 0.00038 0.00012 2.13900 A16 2.04471 -0.00004 -0.00007 0.00016 0.00014 2.04484 A17 2.09889 -0.00001 0.00029 0.00018 0.00049 2.09938 A18 2.13958 0.00005 -0.00022 -0.00034 -0.00062 2.13896 A19 2.14921 -0.00004 -0.00024 0.00095 -0.00002 2.14918 A20 2.15710 0.00007 0.00045 -0.00050 0.00020 2.15731 A21 2.20835 -0.00006 -0.00358 0.00113 -0.00173 2.20661 A22 1.97688 -0.00003 -0.00022 -0.00044 -0.00018 1.97669 A23 0.33376 0.00000 -0.00708 -0.00258 -0.00981 0.32395 A24 1.86220 0.00000 0.00501 0.00014 0.00490 1.86710 A25 2.15410 -0.00007 -0.00126 -0.00047 -0.00179 2.15231 A26 2.15677 0.00005 0.00044 0.00026 0.00072 2.15749 A27 1.97231 0.00002 0.00083 0.00021 0.00107 1.97338 A28 2.84719 0.00007 0.00918 0.00751 0.01676 2.86395 A29 0.50244 0.00004 -0.01335 -0.00150 -0.01650 0.48595 A30 2.83605 -0.00002 -0.01011 0.00083 -0.00889 2.82715 A31 2.42247 -0.00006 -0.00033 0.00001 -0.00206 2.42042 A32 2.60433 -0.00009 -0.00636 -0.00040 -0.00644 2.59789 D1 3.14051 0.00000 0.00007 0.00003 0.00009 3.14060 D2 -0.00130 0.00000 0.00015 0.00018 0.00032 -0.00098 D3 -0.00046 0.00000 0.00007 0.00002 0.00008 -0.00037 D4 3.14092 0.00000 0.00015 0.00016 0.00031 3.14123 D5 -0.00621 0.00000 0.00066 0.00073 0.00139 -0.00482 D6 3.13627 0.00000 0.00061 0.00066 0.00129 3.13756 D7 3.13479 0.00000 0.00066 0.00074 0.00139 3.13618 D8 -0.00592 0.00000 0.00062 0.00067 0.00129 -0.00463 D9 0.01472 -0.00001 -0.00157 -0.00178 -0.00333 0.01140 D10 -3.12626 0.00000 -0.00130 -0.00204 -0.00336 -3.12962 D11 -3.12708 0.00000 -0.00148 -0.00164 -0.00311 -3.13018 D12 0.01513 0.00000 -0.00122 -0.00190 -0.00314 0.01198 D13 -3.14020 -0.00001 -0.00004 -0.00011 -0.00013 -3.14034 D14 0.00046 0.00000 0.00001 -0.00004 -0.00003 0.00043 D15 -0.00070 0.00000 0.00004 0.00008 0.00014 -0.00056 D16 3.13997 0.00000 0.00009 0.00015 0.00024 3.14021 D17 0.01414 0.00000 -0.00145 -0.00168 -0.00315 0.01099 D18 -3.12463 -0.00001 -0.00188 -0.00205 -0.00386 -3.12850 D19 -3.12943 0.00000 -0.00137 -0.00150 -0.00290 -3.13233 D20 0.01497 -0.00001 -0.00180 -0.00187 -0.00361 0.01137 D21 -0.02040 0.00000 0.00213 0.00244 0.00458 -0.01583 D22 3.11830 0.00002 0.00258 0.00282 0.00531 3.12361 D23 3.12057 0.00000 0.00186 0.00270 0.00461 3.12518 D24 -0.02391 0.00002 0.00231 0.00308 0.00534 -0.01857 D25 3.13833 0.00003 0.00149 -0.00005 0.00137 3.13970 D26 -0.00491 0.00000 0.00036 0.00021 0.00054 -0.00436 D27 2.73710 0.00003 0.01062 0.00291 0.01347 2.75057 D28 -0.00262 0.00003 0.00177 -0.00033 0.00133 -0.00129 D29 3.13733 0.00001 0.00063 -0.00007 0.00051 3.13784 D30 -0.40384 0.00003 0.01090 0.00264 0.01343 -0.39041 D31 3.13927 0.00002 -0.00001 0.00045 0.00047 3.13974 D32 0.00054 0.00000 -0.00004 0.00029 0.00037 0.00091 D33 0.00065 0.00000 -0.00047 0.00006 -0.00028 0.00037 D34 -3.13808 -0.00001 -0.00050 -0.00010 -0.00039 -3.13846 D35 1.09578 -0.00003 -0.00638 -0.00620 -0.01229 1.08349 D36 0.13871 0.00001 0.04028 0.00517 0.04530 0.18401 D37 -0.41539 -0.00009 -0.00482 -0.00354 -0.00834 -0.42373 D38 -1.37246 -0.00005 0.04183 0.00784 0.04925 -1.32321 D39 -2.39095 0.00001 0.00208 -0.00403 -0.00174 -2.39270 D40 2.93517 0.00005 0.04873 0.00734 0.05584 2.99101 D41 1.30418 0.00000 0.01355 -0.00393 0.01005 1.31423 D42 -1.84001 0.00001 0.01357 -0.00379 0.01015 -1.82986 D43 0.90888 -0.00001 0.02087 0.00703 0.02871 0.93759 D44 -1.75677 -0.00001 -0.02420 -0.00334 -0.02819 -1.78496 D45 1.00223 0.00001 -0.02334 0.00094 -0.02114 0.98109 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.091297 0.001800 NO RMS Displacement 0.015618 0.001200 NO Predicted change in Energy=-3.754917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207713 -1.358358 0.584142 2 6 0 -1.950842 -1.495714 1.048370 3 6 0 -2.653139 0.703947 -0.591665 4 6 0 -3.568692 -0.227447 -0.262558 5 1 0 -3.991601 -2.075507 0.820029 6 1 0 -1.666649 -2.334907 1.682663 7 1 0 -2.908170 1.555230 -1.222504 8 1 0 -4.598505 -0.172523 -0.610068 9 6 0 -0.887050 -0.527044 0.730680 10 6 0 -1.258533 0.633689 -0.121616 11 6 0 0.357373 -0.708225 1.202799 12 6 0 -0.380371 1.591692 -0.460745 13 1 0 1.176100 -0.025100 0.996241 14 1 0 0.644323 -1.540896 1.824176 15 1 0 0.657872 1.589911 -0.140766 16 1 0 -0.631705 2.441608 -1.075019 17 16 0 4.128560 1.012310 -0.503550 18 8 0 2.858650 1.141402 0.087536 19 8 0 5.016905 1.781137 -1.271734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.437863 2.832215 0.000000 4 C 1.458138 2.438129 1.346864 0.000000 5 H 1.088314 2.133776 3.392599 2.183157 0.000000 6 H 2.129618 1.089650 3.921780 3.441371 2.493357 7 H 3.441322 3.921939 1.089809 2.129724 4.304419 8 H 2.183265 3.392841 2.133773 1.088253 2.456595 9 C 2.469419 1.473398 2.526460 2.875323 3.470441 10 C 2.875003 2.526364 1.473366 2.469464 3.961830 11 C 3.676308 2.443735 3.778559 4.218104 4.574882 12 C 4.217635 3.778344 2.443503 3.676130 5.303746 13 H 4.600566 3.455891 4.209040 4.913101 5.562405 14 H 4.050825 2.709021 4.663567 4.881506 4.773459 15 H 4.915336 4.211949 3.457027 4.602333 5.998002 16 H 4.881431 4.663840 2.709113 4.050906 5.940071 17 S 7.786144 6.757053 6.789277 7.800177 8.787690 18 O 6.579983 5.568554 5.570682 6.580808 7.603354 19 O 8.996946 8.041774 7.775114 8.874982 10.020098 6 7 8 9 10 6 H 0.000000 7 H 5.011441 0.000000 8 H 4.304451 2.493480 0.000000 9 C 2.186873 3.497959 3.962093 0.000000 10 C 3.497791 2.186892 3.470443 1.487181 0.000000 11 C 2.640649 4.655007 5.304167 1.343247 2.483135 12 C 4.654770 2.640336 4.574648 2.482994 1.343111 13 H 3.726608 4.909331 5.995667 2.139873 2.758812 14 H 2.447666 5.611458 5.940137 2.137460 3.483646 15 H 4.912483 3.726663 5.563804 2.761830 2.141807 16 H 5.611685 2.447388 4.773401 3.484055 2.137864 17 S 7.040443 7.094168 8.807771 5.389738 5.413871 18 O 5.925157 5.928210 7.604092 4.150617 4.153639 19 O 8.386905 7.928446 9.834159 6.647860 6.482324 11 12 13 14 15 11 C 0.000000 12 C 2.932790 0.000000 13 H 1.086112 2.675710 0.000000 14 H 1.077864 4.010482 1.807181 0.000000 15 H 2.678973 1.086434 2.041961 3.696368 0.000000 16 H 4.011007 1.078359 3.693633 5.088607 1.805886 17 S 4.482602 4.546204 3.470247 4.906840 3.537076 18 O 3.304742 3.315815 2.239966 3.887659 2.257589 19 O 5.833650 5.461151 4.812274 6.303970 4.507418 16 17 18 19 16 H 0.000000 17 S 5.002958 0.000000 18 O 3.901878 1.406669 0.000000 19 O 5.690493 1.403694 2.629627 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984742 -0.648648 -0.329352 2 6 0 -2.871969 -1.376015 -0.113085 3 6 0 -2.780928 1.454266 -0.061468 4 6 0 -3.937413 0.808529 -0.305620 5 1 0 -4.948733 -1.113574 -0.526817 6 1 0 -2.892173 -2.465391 -0.126840 7 1 0 -2.730099 2.542664 -0.039365 8 1 0 -4.867936 1.341433 -0.491185 9 6 0 -1.565228 -0.749959 0.154092 10 6 0 -1.519663 0.736044 0.191856 11 6 0 -0.476560 -1.511743 0.351066 12 6 0 -0.390997 1.418258 0.446113 13 1 0 0.508524 -1.099597 0.549525 14 1 0 -0.490859 -2.589322 0.330761 15 1 0 0.564585 0.939539 0.641123 16 1 0 -0.339019 2.494818 0.480403 17 16 0 3.789937 -0.248890 -0.192934 18 8 0 2.532152 -0.146838 0.428581 19 8 0 4.933062 0.540250 -0.395115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8223857 0.3043326 0.2793939 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 307.6550505994 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002181 0.000020 0.000439 Ang= -0.25 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) = -0.155933413365E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9995 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 0.000008131 0.000003897 -0.000000973 2 6 -0.000017039 0.000001243 0.000002970 3 6 0.000011954 0.000002662 0.000001366 4 6 -0.000000682 -0.000012258 0.000007549 5 1 0.000000049 -0.000000203 -0.000000356 6 1 -0.000005964 0.000001363 -0.000002832 7 1 0.000003191 -0.000000283 0.000003243 8 1 0.000000273 -0.000000926 0.000000883 9 6 -0.000069143 -0.000102580 0.000047285 10 6 -0.000085924 -0.000014354 -0.000016280 11 6 -0.000056420 -0.000023508 -0.000057623 12 6 0.000059626 0.000144016 -0.000048732 13 1 0.000111273 -0.000071681 0.000131668 14 1 0.000033173 0.000033529 0.000007019 15 1 -0.000003709 0.000014266 -0.000047828 16 1 0.000005197 -0.000003637 -0.000003994 17 16 -0.000018861 -0.000007524 -0.000016745 18 8 -0.000018705 0.000009729 0.000006835 19 8 0.000043581 0.000026248 -0.000013456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144016 RMS 0.000042628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162390 RMS 0.000029257 Search for a local minimum. Step number 40 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 DE= -3.50D-06 DEPred=-3.75D-07 R= 9.33D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.9598D+00 3.4199D-01 Trust test= 9.33D+00 RLast= 1.14D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00026 0.00031 0.00110 0.00358 Eigenvalues --- 0.00444 0.00773 0.00960 0.01127 0.01370 Eigenvalues --- 0.01423 0.01753 0.01936 0.01986 0.02248 Eigenvalues --- 0.02286 0.02359 0.02828 0.03046 0.03104 Eigenvalues --- 0.03290 0.04506 0.05539 0.09104 0.10364 Eigenvalues --- 0.10882 0.10987 0.11025 0.12368 0.14162 Eigenvalues --- 0.14463 0.14628 0.16050 0.23708 0.26095 Eigenvalues --- 0.26137 0.26585 0.27317 0.27673 0.27845 Eigenvalues --- 0.27972 0.35237 0.38172 0.38724 0.41682 Eigenvalues --- 0.46486 0.56058 0.65753 0.71126 0.80689 Eigenvalues --- 0.86688 Eigenvalue 1 is 2.29D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.53402 0.48456 0.38115 -0.30335 0.26332 R15 D35 D30 D27 D39 1 0.21927 -0.21432 0.12196 0.12115 -0.11091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.15784610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22985 1.03212 -1.78049 0.05530 0.46321 Iteration 1 RMS(Cart)= 0.02311973 RMS(Int)= 0.00033818 Iteration 2 RMS(Cart)= 0.00029474 RMS(Int)= 0.00023609 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00001 0.00000 -0.00002 -0.00004 2.54520 R2 2.75548 0.00000 0.00001 -0.00006 -0.00005 2.75543 R3 2.05662 0.00000 0.00000 0.00000 -0.00001 2.05661 R4 2.05914 0.00000 -0.00002 0.00001 -0.00001 2.05913 R5 2.78432 0.00001 -0.00003 -0.00001 -0.00005 2.78427 R6 2.54520 0.00001 -0.00001 0.00000 0.00001 2.54522 R7 2.05944 0.00000 -0.00004 0.00001 -0.00003 2.05941 R8 2.78426 -0.00001 -0.00006 0.00001 -0.00003 2.78422 R9 2.05650 0.00000 -0.00001 0.00000 -0.00001 2.05649 R10 2.81036 0.00014 0.00011 0.00009 0.00017 2.81053 R11 2.53837 0.00009 0.00013 -0.00010 -0.00022 2.53815 R12 2.53811 0.00016 -0.00005 0.00013 0.00028 2.53840 R13 2.05245 0.00001 0.00012 -0.00001 0.00011 2.05256 R14 2.03687 -0.00001 0.00001 -0.00001 0.00000 2.03686 R15 8.47089 0.00004 0.03741 0.01480 0.05201 8.52290 R16 2.05306 0.00000 0.00005 -0.00001 0.00030 2.05336 R17 2.03780 0.00000 -0.00014 -0.00002 -0.00016 2.03765 R18 4.26622 0.00001 -0.00673 0.00191 -0.00459 4.26164 R19 2.65822 0.00001 0.00013 -0.00014 0.00017 2.65839 R20 2.65260 0.00005 0.00013 -0.00005 0.00008 2.65268 A1 2.10627 0.00001 0.00007 -0.00006 0.00000 2.10627 A2 2.12967 -0.00001 -0.00003 0.00002 0.00000 2.12967 A3 2.04724 -0.00001 -0.00004 0.00004 0.00000 2.04724 A4 2.12064 -0.00001 0.00006 -0.00006 0.00002 2.12066 A5 2.13221 0.00000 -0.00009 0.00008 -0.00004 2.13217 A6 2.03033 0.00001 0.00003 -0.00002 0.00003 2.03036 A7 2.12063 0.00000 0.00011 -0.00008 0.00001 2.12063 A8 2.13235 0.00001 -0.00013 0.00013 0.00004 2.13238 A9 2.03021 -0.00001 0.00002 -0.00005 -0.00005 2.03017 A10 2.10591 0.00002 0.00003 -0.00001 0.00004 2.10596 A11 2.04748 -0.00001 -0.00004 0.00002 -0.00003 2.04745 A12 2.12979 -0.00001 0.00000 0.00000 -0.00001 2.12978 A13 2.04468 -0.00001 -0.00006 0.00002 0.00010 2.04478 A14 2.09951 0.00002 0.00024 -0.00019 0.00020 2.09971 A15 2.13900 -0.00002 -0.00017 0.00017 -0.00030 2.13870 A16 2.04484 -0.00003 0.00007 -0.00015 -0.00014 2.04470 A17 2.09938 -0.00001 0.00051 -0.00041 -0.00002 2.09936 A18 2.13896 0.00004 -0.00058 0.00057 0.00016 2.13913 A19 2.14918 0.00001 0.00008 0.00094 0.00072 2.14990 A20 2.15731 0.00003 0.00034 -0.00039 0.00009 2.15740 A21 2.20661 -0.00002 0.00043 0.00168 0.00197 2.20858 A22 1.97669 -0.00004 -0.00043 -0.00055 -0.00081 1.97588 A23 0.32395 -0.00001 -0.01337 -0.00704 -0.02040 0.30355 A24 1.86710 -0.00001 0.00380 0.00104 0.00472 1.87182 A25 2.15231 -0.00005 -0.00132 0.00051 -0.00030 2.15201 A26 2.15749 0.00003 0.00049 -0.00028 -0.00003 2.15746 A27 1.97338 0.00002 0.00083 -0.00024 0.00034 1.97371 A28 2.86395 0.00001 0.01124 0.00489 0.01600 2.87995 A29 0.48595 0.00003 -0.01339 -0.00444 -0.01826 0.46769 A30 2.82715 0.00002 0.00096 0.00327 0.00317 2.83032 A31 2.42042 -0.00001 0.00163 0.00059 0.00249 2.42291 A32 2.59789 -0.00004 0.00213 0.00343 0.00471 2.60260 D1 3.14060 0.00000 0.00022 -0.00007 0.00014 3.14074 D2 -0.00098 0.00000 0.00008 -0.00008 -0.00002 -0.00100 D3 -0.00037 0.00000 0.00015 -0.00005 0.00010 -0.00027 D4 3.14123 0.00000 0.00000 -0.00005 -0.00006 3.14117 D5 -0.00482 0.00000 -0.00005 -0.00017 -0.00023 -0.00506 D6 3.13756 0.00000 -0.00012 -0.00015 -0.00025 3.13730 D7 3.13618 0.00000 0.00002 -0.00020 -0.00019 3.13599 D8 -0.00463 0.00000 -0.00004 -0.00017 -0.00021 -0.00484 D9 0.01140 0.00000 0.00008 0.00044 0.00055 0.01195 D10 -3.12962 0.00000 0.00055 0.00032 0.00084 -3.12878 D11 -3.13018 0.00000 -0.00006 0.00043 0.00040 -3.12979 D12 0.01198 0.00000 0.00041 0.00031 0.00068 0.01267 D13 -3.14034 0.00000 -0.00008 0.00006 0.00001 -3.14032 D14 0.00043 0.00000 -0.00001 0.00003 0.00003 0.00046 D15 -0.00056 0.00000 -0.00014 0.00003 -0.00009 -0.00065 D16 3.14021 0.00000 -0.00007 0.00000 -0.00007 3.14014 D17 0.01099 0.00000 0.00029 0.00033 0.00062 0.01161 D18 -3.12850 0.00000 0.00000 0.00043 0.00049 -3.12801 D19 -3.13233 0.00000 0.00023 0.00031 0.00053 -3.13180 D20 0.01137 0.00000 -0.00006 0.00040 0.00040 0.01177 D21 -0.01583 0.00000 -0.00026 -0.00055 -0.00082 -0.01665 D22 3.12361 0.00000 0.00005 -0.00065 -0.00069 3.12292 D23 3.12518 0.00000 -0.00073 -0.00043 -0.00111 3.12406 D24 -0.01857 0.00000 -0.00043 -0.00052 -0.00098 -0.01955 D25 3.13970 0.00000 0.00073 0.00001 0.00071 3.14040 D26 -0.00436 0.00000 0.00001 0.00005 -0.00004 -0.00440 D27 2.75057 0.00001 0.01759 0.00858 0.02607 2.77665 D28 -0.00129 0.00000 0.00122 -0.00012 0.00101 -0.00028 D29 3.13784 0.00000 0.00050 -0.00008 0.00026 3.13810 D30 -0.39041 0.00002 0.01808 0.00845 0.02637 -0.36404 D31 3.13974 0.00000 -0.00042 -0.00010 -0.00048 3.13926 D32 0.00091 -0.00001 -0.00034 -0.00008 -0.00038 0.00053 D33 0.00037 -0.00001 -0.00073 0.00000 -0.00061 -0.00024 D34 -3.13846 -0.00001 -0.00065 0.00002 -0.00051 -3.13898 D35 1.08349 -0.00001 -0.02343 -0.01547 -0.03915 1.04434 D36 0.18401 0.00001 0.04810 0.02108 0.06895 0.25296 D37 -0.42373 -0.00006 -0.00850 -0.00692 -0.01551 -0.43924 D38 -1.32321 -0.00004 0.06302 0.02963 0.09259 -1.23062 D39 -2.39270 0.00001 -0.00874 -0.00839 -0.01728 -2.40997 D40 2.99101 0.00003 0.06279 0.02816 0.09082 3.08183 D41 1.31423 -0.00001 0.01714 -0.00390 0.01342 1.32765 D42 -1.82986 -0.00001 0.01707 -0.00392 0.01333 -1.81653 D43 0.93759 0.00001 0.01971 0.01819 0.03807 0.97566 D44 -1.78496 -0.00001 -0.03342 -0.01696 -0.05117 -1.83613 D45 0.98109 0.00003 -0.01216 -0.00182 -0.01287 0.96822 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.117665 0.001800 NO RMS Displacement 0.023245 0.001200 NO Predicted change in Energy=-2.270276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218208 -1.349195 0.598227 2 6 0 -1.959560 -1.494189 1.055202 3 6 0 -2.655033 0.703156 -0.590859 4 6 0 -3.575655 -0.219593 -0.251664 5 1 0 -4.006168 -2.059035 0.842489 6 1 0 -1.677899 -2.332586 1.691661 7 1 0 -2.907407 1.553353 -1.224200 8 1 0 -4.607128 -0.158407 -0.593139 9 6 0 -0.890299 -0.535450 0.726075 10 6 0 -1.258167 0.624520 -0.128975 11 6 0 0.355835 -0.724357 1.190255 12 6 0 -0.374890 1.574552 -0.477706 13 1 0 1.178793 -0.048645 0.975975 14 1 0 0.640692 -1.556535 1.813250 15 1 0 0.665243 1.566365 -0.163470 16 1 0 -0.623572 2.423367 -1.094431 17 16 0 4.146936 1.041234 -0.498367 18 8 0 2.865554 1.133248 0.074840 19 8 0 5.037744 1.843402 -1.228750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346864 0.000000 3 C 2.437875 2.832229 0.000000 4 C 1.458110 2.438085 1.346872 0.000000 5 H 1.088310 2.133753 3.392602 2.183131 0.000000 6 H 2.129602 1.089643 3.921787 3.441327 2.493343 7 H 3.441311 3.921938 1.089793 2.129723 4.304396 8 H 2.183215 3.392781 2.133769 1.088249 2.456536 9 C 2.469349 1.473372 2.526409 2.875218 3.470375 10 C 2.875088 2.526491 1.473348 2.469480 3.961908 11 C 3.676234 2.443754 3.778291 4.217883 4.574863 12 C 4.217865 3.778645 2.443601 3.676269 5.303965 13 H 4.600841 3.456174 4.209322 4.913360 5.562671 14 H 4.050973 2.709213 4.663448 4.881483 4.773698 15 H 4.915471 4.212095 3.457169 4.602460 5.998129 16 H 4.881541 4.664014 2.709159 4.050961 5.940163 17 S 7.820615 6.791999 6.810994 7.828727 8.825116 18 O 6.591556 5.580884 5.577187 6.589838 7.615807 19 O 9.038322 8.081969 7.802941 8.910741 10.065356 6 7 8 9 10 6 H 0.000000 7 H 5.011433 0.000000 8 H 4.304387 2.493474 0.000000 9 C 2.186863 3.497913 3.961983 0.000000 10 C 3.497909 2.186833 3.470442 1.487269 0.000000 11 C 2.640811 4.654707 5.303942 1.343130 2.482909 12 C 4.655074 2.640331 4.574748 2.483313 1.343262 13 H 3.726833 4.909603 5.995920 2.140227 2.759138 14 H 2.448041 5.611284 5.940125 2.137405 3.483519 15 H 4.912601 3.726814 5.563933 2.761997 2.141907 16 H 5.611863 2.447379 4.773423 3.484248 2.137912 17 S 7.078672 7.110053 8.836389 5.418388 5.433714 18 O 5.938778 5.932206 7.612854 4.161141 4.159978 19 O 8.430157 7.950445 9.870907 6.679969 6.506434 11 12 13 14 15 11 C 0.000000 12 C 2.932752 0.000000 13 H 1.086169 2.676170 0.000000 14 H 1.077862 4.010435 1.806742 0.000000 15 H 2.678752 1.086594 2.042138 3.696015 0.000000 16 H 4.010884 1.078276 3.694042 5.088476 1.806152 17 S 4.510122 4.553215 3.488752 4.938190 3.536963 18 O 3.315650 3.316705 2.248128 3.899617 2.255161 19 O 5.862188 5.471102 4.830337 6.336198 4.508918 16 17 18 19 16 H 0.000000 17 S 5.002333 0.000000 18 O 3.899436 1.406760 0.000000 19 O 5.692531 1.403735 2.630984 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 -4.001818 -0.641035 -0.305749 2 6 0 -2.889345 -1.372938 -0.103841 3 6 0 -2.785230 1.457006 -0.058027 4 6 0 -3.947769 0.815927 -0.285147 5 1 0 -4.970496 -1.102027 -0.488962 6 1 0 -2.914478 -2.462228 -0.115597 7 1 0 -2.729362 2.545191 -0.038472 8 1 0 -4.878418 1.352597 -0.458821 9 6 0 -1.576305 -0.752169 0.143939 10 6 0 -1.523742 0.733751 0.179260 11 6 0 -0.488077 -1.518070 0.326020 12 6 0 -0.388750 1.411576 0.417379 13 1 0 0.501627 -1.110413 0.510588 14 1 0 -0.506890 -2.595601 0.307056 15 1 0 0.567254 0.928685 0.600571 16 1 0 -0.331736 2.487875 0.449142 17 16 0 3.807991 -0.246316 -0.191328 18 8 0 2.534042 -0.156054 0.398484 19 8 0 4.958566 0.542639 -0.346891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8554330 0.3022117 0.2772680 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 307.4635099841 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001336 0.000090 0.000471 Ang= -0.16 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) = -0.155950791789E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9995 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 -0.000012783 -0.000008125 0.000000690 2 6 0.000007939 -0.000005938 0.000000367 3 6 0.000010925 0.000007693 -0.000000220 4 6 -0.000004450 0.000006965 -0.000005619 5 1 -0.000001817 -0.000001240 0.000000626 6 1 -0.000001822 0.000000515 0.000002268 7 1 -0.000003282 0.000002766 -0.000002337 8 1 -0.000001978 0.000001479 -0.000001254 9 6 -0.000119015 0.000019474 -0.000063180 10 6 0.000011240 0.000067936 -0.000045781 11 6 0.000137380 -0.000013508 0.000070307 12 6 0.000003309 -0.000040849 0.000058568 13 1 0.000062203 -0.000069086 0.000064442 14 1 0.000020087 -0.000003530 0.000008058 15 1 -0.000082036 0.000023345 -0.000078696 16 1 0.000005593 0.000014715 -0.000006419 17 16 -0.000083697 -0.000005873 0.000022913 18 8 0.000182850 0.000037034 -0.000113378 19 8 -0.000130647 -0.000033772 0.000088646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182850 RMS 0.000053551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186689 RMS 0.000038738 Search for a local minimum. Step number 41 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 DE= -1.74D-06 DEPred=-2.27D-06 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.9598D+00 5.4844D-01 Trust test= 7.65D-01 RLast= 1.83D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00005 0.00022 0.00028 0.00077 0.00348 Eigenvalues --- 0.00416 0.00772 0.00960 0.01081 0.01343 Eigenvalues --- 0.01420 0.01674 0.01930 0.01984 0.02246 Eigenvalues --- 0.02286 0.02404 0.02828 0.03046 0.03104 Eigenvalues --- 0.03578 0.04371 0.05486 0.09091 0.10364 Eigenvalues --- 0.10882 0.10987 0.11024 0.12356 0.14116 Eigenvalues --- 0.14439 0.14628 0.16049 0.23759 0.26081 Eigenvalues --- 0.26104 0.26538 0.27308 0.27656 0.27846 Eigenvalues --- 0.27972 0.34613 0.38133 0.38749 0.41673 Eigenvalues --- 0.46786 0.58952 0.65750 0.71033 0.80265 Eigenvalues --- 0.84043 Eigenvalue 1 is 4.68D-05 Eigenvector: D40 D38 D36 D44 R15 1 0.51029 0.50955 0.39884 -0.29041 0.24471 D43 D35 D30 D27 D45 1 0.23305 -0.15670 0.13228 0.12989 -0.12358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.88057830D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98442 0.41181 -0.82751 0.57895 -0.14767 Iteration 1 RMS(Cart)= 0.00296762 RMS(Int)= 0.00010494 Iteration 2 RMS(Cart)= 0.00003162 RMS(Int)= 0.00009913 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00002 -0.00001 0.00001 0.00001 2.54521 R2 2.75543 0.00001 -0.00001 -0.00002 -0.00001 2.75541 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.05913 0.00000 -0.00001 0.00001 0.00000 2.05913 R5 2.78427 0.00001 0.00003 0.00006 0.00009 2.78435 R6 2.54522 0.00000 -0.00001 -0.00003 -0.00004 2.54518 R7 2.05941 0.00000 -0.00001 0.00001 0.00000 2.05942 R8 2.78422 0.00000 0.00000 0.00002 0.00002 2.78424 R9 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R10 2.81053 0.00008 0.00020 0.00002 0.00023 2.81076 R11 2.53815 0.00019 0.00012 0.00029 0.00045 2.53860 R12 2.53840 -0.00003 0.00004 -0.00021 -0.00018 2.53821 R13 2.05256 -0.00001 0.00004 -0.00006 -0.00002 2.05254 R14 2.03686 0.00001 0.00002 0.00004 0.00005 2.03692 R15 8.52290 -0.00005 0.00264 -0.00269 -0.00003 8.52286 R16 2.05336 -0.00005 -0.00014 -0.00030 -0.00048 2.05288 R17 2.03765 0.00001 -0.00001 0.00005 0.00004 2.03769 R18 4.26164 0.00005 -0.00077 -0.00177 -0.00256 4.25907 R19 2.65839 -0.00018 0.00005 -0.00018 -0.00015 2.65824 R20 2.65268 -0.00015 0.00006 0.00004 0.00010 2.65277 A1 2.10627 0.00000 0.00003 0.00000 0.00003 2.10630 A2 2.12967 0.00000 -0.00001 0.00000 -0.00002 2.12966 A3 2.04724 0.00000 -0.00002 0.00001 -0.00001 2.04723 A4 2.12066 0.00000 -0.00001 -0.00007 -0.00008 2.12058 A5 2.13217 0.00000 0.00003 0.00011 0.00013 2.13230 A6 2.03036 0.00000 -0.00001 -0.00004 -0.00005 2.03031 A7 2.12063 0.00000 0.00001 -0.00003 -0.00001 2.12062 A8 2.13238 0.00000 0.00001 0.00003 0.00003 2.13241 A9 2.03017 0.00000 -0.00002 -0.00001 -0.00002 2.03015 A10 2.10596 0.00001 0.00002 -0.00006 -0.00004 2.10592 A11 2.04745 0.00000 -0.00001 0.00003 0.00002 2.04747 A12 2.12978 0.00000 0.00000 0.00002 0.00002 2.12980 A13 2.04478 -0.00001 -0.00003 -0.00017 -0.00022 2.04456 A14 2.09971 0.00001 -0.00011 -0.00043 -0.00050 2.09920 A15 2.13870 0.00000 0.00015 0.00060 0.00072 2.13942 A16 2.04470 0.00000 0.00002 0.00008 0.00011 2.04481 A17 2.09936 -0.00003 0.00001 -0.00014 -0.00006 2.09929 A18 2.13913 0.00003 -0.00002 0.00006 -0.00005 2.13908 A19 2.14990 -0.00006 0.00004 0.00073 0.00059 2.15049 A20 2.15740 0.00006 -0.00004 -0.00019 -0.00018 2.15722 A21 2.20858 -0.00008 -0.00201 0.00102 -0.00082 2.20776 A22 1.97588 0.00000 0.00001 -0.00053 -0.00041 1.97547 A23 0.30355 -0.00003 0.00299 -0.00266 0.00030 0.30385 A24 1.87182 0.00003 0.00089 -0.00003 0.00081 1.87263 A25 2.15201 0.00001 -0.00035 -0.00004 -0.00055 2.15146 A26 2.15746 0.00000 0.00015 0.00008 0.00031 2.15777 A27 1.97371 -0.00002 0.00020 -0.00004 0.00024 1.97396 A28 2.87995 0.00002 0.00465 0.00265 0.00728 2.88722 A29 0.46769 0.00003 -0.00196 0.00166 -0.00081 0.46688 A30 2.83032 -0.00006 -0.00726 0.00441 -0.00266 2.82766 A31 2.42291 -0.00008 -0.00164 0.00085 -0.00128 2.42163 A32 2.60260 -0.00003 -0.00674 0.00251 -0.00396 2.59864 D1 3.14074 0.00000 -0.00008 0.00000 -0.00008 3.14066 D2 -0.00100 0.00000 0.00021 -0.00002 0.00019 -0.00080 D3 -0.00027 0.00000 -0.00003 0.00000 -0.00004 -0.00031 D4 3.14117 0.00000 0.00026 -0.00002 0.00024 3.14141 D5 -0.00506 0.00000 0.00120 -0.00016 0.00104 -0.00401 D6 3.13730 0.00000 0.00116 -0.00017 0.00099 3.13830 D7 3.13599 0.00000 0.00115 -0.00016 0.00100 3.13699 D8 -0.00484 0.00000 0.00112 -0.00017 0.00095 -0.00389 D9 0.01195 0.00000 -0.00285 0.00037 -0.00248 0.00947 D10 -3.12878 0.00000 -0.00317 0.00043 -0.00275 -3.13153 D11 -3.12979 0.00000 -0.00257 0.00035 -0.00222 -3.13200 D12 0.01267 0.00000 -0.00289 0.00041 -0.00248 0.01019 D13 -3.14032 0.00000 -0.00006 -0.00001 -0.00006 -3.14039 D14 0.00046 0.00000 -0.00002 0.00001 -0.00001 0.00045 D15 -0.00065 0.00000 0.00021 -0.00004 0.00017 -0.00047 D16 3.14014 0.00000 0.00025 -0.00002 0.00023 3.14037 D17 0.01161 0.00000 -0.00284 0.00039 -0.00246 0.00915 D18 -3.12801 -0.00001 -0.00326 0.00025 -0.00300 -3.13101 D19 -3.13180 0.00000 -0.00259 0.00036 -0.00223 -3.13404 D20 0.01177 0.00000 -0.00301 0.00022 -0.00278 0.00899 D21 -0.01665 0.00000 0.00402 -0.00054 0.00349 -0.01316 D22 3.12292 0.00001 0.00445 -0.00039 0.00405 3.12697 D23 3.12406 0.00000 0.00434 -0.00060 0.00376 3.12782 D24 -0.01955 0.00001 0.00477 -0.00045 0.00431 -0.01524 D25 3.14040 -0.00002 0.00072 0.00002 0.00072 3.14112 D26 -0.00440 0.00001 0.00048 0.00015 0.00064 -0.00376 D27 2.77665 0.00002 -0.00314 0.00319 0.00005 2.77670 D28 -0.00028 -0.00002 0.00039 0.00008 0.00045 0.00016 D29 3.13810 0.00001 0.00015 0.00022 0.00036 3.13846 D30 -0.36404 0.00002 -0.00347 0.00326 -0.00022 -0.36426 D31 3.13926 0.00001 0.00063 0.00006 0.00069 3.13996 D32 0.00053 0.00000 0.00049 -0.00008 0.00043 0.00096 D33 -0.00024 0.00001 0.00018 -0.00009 0.00012 -0.00012 D34 -3.13898 0.00000 0.00004 -0.00023 -0.00014 -3.13912 D35 1.04434 -0.00003 0.00845 -0.00751 0.00103 1.04536 D36 0.25296 0.00001 -0.00299 0.00213 -0.00090 0.25205 D37 -0.43924 -0.00006 -0.00003 -0.00399 -0.00400 -0.44324 D38 -1.23062 -0.00002 -0.01147 0.00564 -0.00593 -1.23655 D39 -2.40997 -0.00001 0.00527 -0.00494 0.00041 -2.40957 D40 3.08183 0.00003 -0.00617 0.00470 -0.00152 3.08031 D41 1.32765 -0.00002 -0.00425 -0.00173 -0.00588 1.32178 D42 -1.81653 -0.00001 -0.00412 -0.00161 -0.00564 -1.82217 D43 0.97566 -0.00001 0.00537 -0.00047 0.00515 0.98080 D44 -1.83613 0.00001 0.00457 -0.00075 0.00374 -1.83239 D45 0.96822 0.00000 -0.00668 0.00705 0.00068 0.96890 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012790 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-5.162179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218153 -1.348926 0.598215 2 6 0 -1.959106 -1.494760 1.053836 3 6 0 -2.655544 0.704419 -0.589319 4 6 0 -3.576260 -0.218045 -0.249681 5 1 0 -4.005985 -2.059010 0.842189 6 1 0 -1.677077 -2.334122 1.688862 7 1 0 -2.908362 1.555545 -1.221238 8 1 0 -4.608262 -0.155717 -0.589345 9 6 0 -0.889917 -0.535619 0.725444 10 6 0 -1.257881 0.624099 -0.130115 11 6 0 0.355868 -0.724433 1.191285 12 6 0 -0.373814 1.572065 -0.482077 13 1 0 1.179304 -0.048763 0.978779 14 1 0 0.639933 -1.556876 1.814335 15 1 0 0.666755 1.561801 -0.170238 16 1 0 -0.622137 2.420677 -1.099266 17 16 0 4.147005 1.042814 -0.495477 18 8 0 2.865501 1.133129 0.077535 19 8 0 5.034946 1.846928 -1.227309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437825 2.832203 0.000000 4 C 1.458102 2.438103 1.346852 0.000000 5 H 1.088311 2.133749 3.392557 2.183116 0.000000 6 H 2.129562 1.089645 3.921764 3.441312 2.493261 7 H 3.441269 3.921914 1.089796 2.129702 4.304360 8 H 2.183220 3.392802 2.133762 1.088248 2.456533 9 C 2.469482 1.473417 2.526606 2.875442 3.470480 10 C 2.875058 2.526464 1.473357 2.469490 3.961883 11 C 3.676322 2.443645 3.778990 4.218346 4.574791 12 C 4.217758 3.778571 2.443481 3.676161 5.303871 13 H 4.601399 3.456321 4.210970 4.914586 5.562999 14 H 4.050557 2.708730 4.663815 4.881486 4.773023 15 H 4.914810 4.211421 3.456646 4.601884 5.997481 16 H 4.881664 4.664116 2.709304 4.051109 5.940309 17 S 7.820622 6.791483 6.811606 7.829368 8.825072 18 O 6.591097 5.579946 5.577672 6.590071 7.615233 19 O 9.036573 8.080053 7.801025 8.909137 10.063677 6 7 8 9 10 6 H 0.000000 7 H 5.011412 0.000000 8 H 4.304361 2.493464 0.000000 9 C 2.186871 3.498094 3.962208 0.000000 10 C 3.497924 2.186831 3.470454 1.487389 0.000000 11 C 2.640368 4.655509 5.304400 1.343367 2.483711 12 C 4.655080 2.640182 4.574634 2.483305 1.343165 13 H 3.726391 4.911506 5.997196 2.140766 2.760844 14 H 2.447118 5.611797 5.940073 2.137542 3.484140 15 H 4.912028 3.726406 5.563391 2.761276 2.141289 16 H 5.612011 2.447479 4.773574 3.484389 2.138017 17 S 7.077779 7.111105 8.837419 5.417811 5.433379 18 O 5.937442 5.933190 7.613343 4.160249 4.159870 19 O 8.428314 7.948652 9.869601 6.677857 6.503754 11 12 13 14 15 11 C 0.000000 12 C 2.933681 0.000000 13 H 1.086156 2.678313 0.000000 14 H 1.077889 4.011417 1.806510 0.000000 15 H 2.679041 1.086340 2.043738 3.696673 0.000000 16 H 4.011837 1.078299 3.696160 5.089481 1.806102 17 S 4.510105 4.551713 3.488871 4.938945 3.533732 18 O 3.315002 3.316474 2.247749 3.899456 2.253805 19 O 5.861337 5.466773 4.829746 6.336688 4.503308 16 17 18 19 16 H 0.000000 17 S 5.000778 0.000000 18 O 3.899521 1.406680 0.000000 19 O 5.687545 1.403786 2.630326 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 -4.001721 -0.640753 -0.305149 2 6 0 -2.888851 -1.372671 -0.105465 3 6 0 -2.785495 1.457202 -0.055407 4 6 0 -3.948193 0.816178 -0.281754 5 1 0 -4.970376 -1.101734 -0.488522 6 1 0 -2.913721 -2.461945 -0.119265 7 1 0 -2.729968 2.545369 -0.033845 8 1 0 -4.879332 1.352851 -0.452772 9 6 0 -1.575768 -0.752095 0.142842 10 6 0 -1.523274 0.733951 0.178014 11 6 0 -0.487994 -1.518870 0.325709 12 6 0 -0.387574 1.411820 0.412046 13 1 0 0.502011 -1.112488 0.511393 14 1 0 -0.507659 -2.596406 0.306379 15 1 0 0.568666 0.928588 0.591565 16 1 0 -0.330189 2.488129 0.443580 17 16 0 3.808132 -0.246863 -0.190376 18 8 0 2.533867 -0.157895 0.398762 19 8 0 4.956592 0.545255 -0.345952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8557474 0.3022930 0.2772996 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 307.4712031057 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000012 -0.000007 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155956630269E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9995 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 -0.000005133 -0.000008824 0.000005916 2 6 0.000014505 0.000005529 -0.000007611 3 6 0.000022137 0.000011539 0.000010666 4 6 -0.000012300 -0.000006674 -0.000002321 5 1 -0.000000995 -0.000001924 0.000000764 6 1 -0.000002600 -0.000002392 0.000002590 7 1 -0.000000886 0.000003912 -0.000001662 8 1 -0.000002662 0.000001046 -0.000000748 9 6 0.000078739 -0.000006674 0.000011704 10 6 -0.000020928 -0.000081359 0.000025435 11 6 -0.000120957 0.000067896 -0.000049836 12 6 0.000011508 -0.000005912 0.000011091 13 1 0.000005159 -0.000051528 0.000028847 14 1 -0.000000163 0.000004043 0.000005255 15 1 0.000055934 0.000074813 -0.000040747 16 1 -0.000001595 0.000001546 0.000008230 17 16 0.000022515 0.000031038 -0.000036715 18 8 0.000049214 0.000010992 -0.000046000 19 8 -0.000091494 -0.000047069 0.000075142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120957 RMS 0.000036335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124009 RMS 0.000023040 Search for a local minimum. Step number 42 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 DE= -5.84D-07 DEPred=-5.16D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.93D-02 DXMaxT set to 1.76D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00004 0.00022 0.00028 0.00093 0.00332 Eigenvalues --- 0.00412 0.00773 0.00963 0.01230 0.01392 Eigenvalues --- 0.01502 0.01669 0.01931 0.01991 0.02245 Eigenvalues --- 0.02283 0.02356 0.02832 0.03047 0.03120 Eigenvalues --- 0.03459 0.04086 0.05385 0.09082 0.10364 Eigenvalues --- 0.10882 0.10989 0.11024 0.12335 0.14162 Eigenvalues --- 0.14435 0.14628 0.16051 0.24216 0.26099 Eigenvalues --- 0.26103 0.26551 0.27316 0.27685 0.27828 Eigenvalues --- 0.27973 0.34817 0.38130 0.38860 0.41676 Eigenvalues --- 0.46924 0.57409 0.65761 0.71033 0.83326 Eigenvalues --- 0.88891 Eigenvalue 1 is 3.60D-05 Eigenvector: D38 D40 D36 D43 D44 1 0.50530 0.49561 0.39769 0.30401 -0.29928 R15 D35 D27 D45 D30 1 0.22610 -0.17526 0.11615 -0.11583 0.11561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-8.55720106D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87411 0.36701 -0.07106 -0.52884 0.35877 Iteration 1 RMS(Cart)= 0.00481819 RMS(Int)= 0.00010823 Iteration 2 RMS(Cart)= 0.00002755 RMS(Int)= 0.00009991 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 -0.00002 0.00003 0.00002 2.54523 R2 2.75541 0.00001 -0.00002 0.00003 0.00002 2.75543 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.05913 0.00000 -0.00001 0.00001 0.00000 2.05914 R5 2.78435 0.00000 0.00000 0.00002 0.00002 2.78437 R6 2.54518 0.00002 0.00000 0.00004 0.00004 2.54522 R7 2.05942 0.00000 -0.00001 0.00003 0.00002 2.05944 R8 2.78424 -0.00001 0.00001 0.00000 0.00000 2.78424 R9 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R10 2.81076 -0.00003 0.00014 -0.00021 -0.00005 2.81071 R11 2.53860 -0.00011 -0.00007 -0.00007 -0.00008 2.53851 R12 2.53821 0.00006 0.00016 -0.00003 0.00010 2.53832 R13 2.05254 -0.00003 0.00004 -0.00013 -0.00009 2.05245 R14 2.03692 0.00000 0.00000 0.00006 0.00006 2.03697 R15 8.52286 0.00002 0.00690 0.00417 0.01110 8.53397 R16 2.05288 0.00001 0.00006 -0.00010 -0.00011 2.05278 R17 2.03769 0.00000 -0.00003 0.00006 0.00003 2.03772 R18 4.25907 -0.00003 -0.00013 -0.00144 -0.00163 4.25744 R19 2.65824 -0.00010 0.00010 -0.00013 -0.00006 2.65818 R20 2.65277 -0.00012 0.00004 -0.00010 -0.00006 2.65271 A1 2.10630 -0.00001 0.00000 -0.00006 -0.00005 2.10625 A2 2.12966 0.00000 0.00000 0.00002 0.00001 2.12967 A3 2.04723 0.00001 0.00000 0.00004 0.00003 2.04726 A4 2.12058 0.00000 0.00000 -0.00006 -0.00006 2.12052 A5 2.13230 0.00000 0.00000 0.00004 0.00003 2.13233 A6 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A7 2.12062 0.00000 -0.00001 -0.00005 -0.00005 2.12057 A8 2.13241 0.00000 0.00004 0.00004 0.00006 2.13247 A9 2.03015 0.00000 -0.00003 0.00002 -0.00001 2.03014 A10 2.10592 -0.00001 0.00002 -0.00004 -0.00001 2.10591 A11 2.04747 0.00000 -0.00002 0.00004 0.00002 2.04749 A12 2.12980 0.00000 -0.00001 0.00000 -0.00001 2.12979 A13 2.04456 0.00001 0.00005 0.00002 0.00004 2.04460 A14 2.09920 -0.00001 0.00001 -0.00002 0.00000 2.09920 A15 2.13942 0.00000 -0.00006 0.00001 -0.00004 2.13938 A16 2.04481 0.00000 -0.00007 0.00001 -0.00004 2.04477 A17 2.09929 -0.00001 -0.00010 -0.00013 -0.00016 2.09914 A18 2.13908 0.00001 0.00017 0.00013 0.00020 2.13928 A19 2.15049 0.00001 0.00022 0.00023 0.00029 2.15078 A20 2.15722 -0.00001 -0.00005 -0.00004 -0.00003 2.15719 A21 2.20776 0.00000 -0.00086 0.00008 -0.00060 2.20717 A22 1.97547 -0.00001 -0.00017 -0.00019 -0.00026 1.97521 A23 0.30385 -0.00001 0.00048 -0.00277 -0.00233 0.30152 A24 1.87263 0.00000 0.00054 0.00075 0.00127 1.87390 A25 2.15146 0.00000 0.00006 0.00036 0.00021 2.15166 A26 2.15777 0.00000 -0.00007 -0.00011 -0.00008 2.15769 A27 1.97396 0.00000 0.00001 -0.00024 -0.00013 1.97383 A28 2.88722 -0.00003 0.00533 0.00067 0.00602 2.89324 A29 0.46688 0.00002 -0.00255 -0.00220 -0.00520 0.46168 A30 2.82766 -0.00002 -0.00381 0.00003 -0.00341 2.82425 A31 2.42163 -0.00004 -0.00010 -0.00029 -0.00085 2.42078 A32 2.59864 0.00002 -0.00365 0.00093 -0.00232 2.59632 D1 3.14066 0.00000 -0.00007 -0.00006 -0.00012 3.14054 D2 -0.00080 0.00000 0.00016 -0.00007 0.00010 -0.00071 D3 -0.00031 0.00000 -0.00003 -0.00006 -0.00009 -0.00040 D4 3.14141 0.00000 0.00021 -0.00008 0.00013 3.14154 D5 -0.00401 0.00000 0.00097 -0.00009 0.00088 -0.00314 D6 3.13830 0.00000 0.00095 -0.00004 0.00091 3.13920 D7 3.13699 0.00000 0.00093 -0.00009 0.00084 3.13783 D8 -0.00389 0.00000 0.00091 -0.00003 0.00087 -0.00302 D9 0.00947 0.00000 -0.00229 0.00027 -0.00202 0.00745 D10 -3.13153 0.00000 -0.00257 0.00021 -0.00235 -3.13388 D11 -3.13200 0.00000 -0.00207 0.00026 -0.00181 -3.13382 D12 0.01019 0.00000 -0.00234 0.00020 -0.00214 0.00804 D13 -3.14039 0.00000 -0.00003 0.00006 0.00003 -3.14036 D14 0.00045 0.00000 -0.00001 0.00000 0.00000 0.00045 D15 -0.00047 0.00000 0.00018 0.00003 0.00022 -0.00026 D16 3.14037 0.00000 0.00020 -0.00002 0.00018 3.14055 D17 0.00915 0.00000 -0.00231 0.00017 -0.00214 0.00701 D18 -3.13101 0.00000 -0.00265 0.00052 -0.00213 -3.13314 D19 -3.13404 0.00000 -0.00211 0.00015 -0.00196 -3.13600 D20 0.00899 0.00000 -0.00245 0.00049 -0.00195 0.00703 D21 -0.01316 0.00000 0.00324 -0.00031 0.00293 -0.01023 D22 3.12697 0.00000 0.00359 -0.00067 0.00292 3.12989 D23 3.12782 0.00000 0.00353 -0.00025 0.00327 3.13109 D24 -0.01524 0.00000 0.00387 -0.00060 0.00326 -0.01198 D25 3.14112 -0.00001 0.00064 -0.00042 0.00020 3.14133 D26 -0.00376 0.00000 0.00041 -0.00022 0.00021 -0.00356 D27 2.77670 0.00000 -0.00005 0.00297 0.00294 2.77964 D28 0.00016 -0.00001 0.00035 -0.00048 -0.00015 0.00002 D29 3.13846 0.00000 0.00012 -0.00029 -0.00014 3.13832 D30 -0.36426 0.00000 -0.00034 0.00291 0.00259 -0.36167 D31 3.13996 -0.00001 0.00047 -0.00022 0.00023 3.14019 D32 0.00096 0.00000 0.00035 -0.00009 0.00027 0.00123 D33 -0.00012 0.00000 0.00011 0.00014 0.00025 0.00012 D34 -3.13912 0.00000 -0.00001 0.00027 0.00028 -3.13884 D35 1.04536 0.00000 0.00070 -0.00527 -0.00445 1.04091 D36 0.25205 0.00001 0.00348 0.01066 0.01416 0.26621 D37 -0.44324 -0.00002 -0.00207 -0.00302 -0.00507 -0.44832 D38 -1.23655 -0.00001 0.00070 0.01292 0.01353 -1.22302 D39 -2.40957 0.00000 0.00029 -0.00261 -0.00224 -2.41180 D40 3.08031 0.00001 0.00307 0.01332 0.01637 3.09668 D41 1.32178 -0.00002 -0.00406 -0.00143 -0.00543 1.31634 D42 -1.82217 -0.00002 -0.00395 -0.00155 -0.00547 -1.82763 D43 0.98080 0.00000 0.00876 0.00861 0.01754 0.99835 D44 -1.83239 0.00001 -0.00213 -0.00844 -0.01047 -1.84287 D45 0.96890 0.00001 -0.00456 -0.00274 -0.00723 0.96166 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.025766 0.001800 NO RMS Displacement 0.004825 0.001200 NO Predicted change in Energy=-3.070124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219812 -1.347589 0.599805 2 6 0 -1.960382 -1.495268 1.053797 3 6 0 -2.655713 0.705193 -0.588029 4 6 0 -3.577478 -0.215741 -0.247002 5 1 0 -4.008252 -2.056797 0.844358 6 1 0 -1.678717 -2.335312 1.688086 7 1 0 -2.908233 1.557020 -1.219142 8 1 0 -4.610007 -0.151390 -0.584683 9 6 0 -0.890383 -0.537238 0.724764 10 6 0 -1.257257 0.622093 -0.131741 11 6 0 0.355070 -0.726466 1.191195 12 6 0 -0.371724 1.567466 -0.487180 13 1 0 1.179181 -0.051724 0.978593 14 1 0 0.638345 -1.558603 1.815068 15 1 0 0.669551 1.555308 -0.177976 16 1 0 -0.619583 2.415818 -1.104942 17 16 0 4.150447 1.048315 -0.493845 18 8 0 2.867208 1.129558 0.076551 19 8 0 5.034552 1.860563 -1.221266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346878 0.000000 3 C 2.437842 2.832156 0.000000 4 C 1.458112 2.438087 1.346873 0.000000 5 H 1.088310 2.133764 3.392592 2.183145 0.000000 6 H 2.129536 1.089647 3.921721 3.441285 2.493227 7 H 3.441279 3.921879 1.089806 2.129700 4.304387 8 H 2.183243 3.392807 2.133778 1.088249 2.456591 9 C 2.469518 1.473425 2.526549 2.875442 3.470514 10 C 2.875139 2.526480 1.473358 2.469549 3.961968 11 C 3.676318 2.443615 3.778903 4.218316 4.574785 12 C 4.217900 3.778727 2.443418 3.676189 5.304018 13 H 4.601509 3.456347 4.211134 4.914752 5.563074 14 H 4.050526 2.708676 4.663739 4.881452 4.772980 15 H 4.915170 4.211867 3.456620 4.602025 5.997859 16 H 4.881659 4.664171 2.709108 4.050964 5.940298 17 S 7.826694 6.797591 6.815455 7.834513 8.831584 18 O 6.592561 5.581250 5.578926 6.591547 7.616714 19 O 9.041187 8.084963 7.802311 8.912199 10.069003 6 7 8 9 10 6 H 0.000000 7 H 5.011380 0.000000 8 H 4.304353 2.493439 0.000000 9 C 2.186900 3.498057 3.962213 0.000000 10 C 3.497948 2.186836 3.470499 1.487361 0.000000 11 C 2.640374 4.655446 5.304380 1.343324 2.483620 12 C 4.655286 2.640029 4.574605 2.483464 1.343218 13 H 3.726357 4.911726 5.997372 2.140852 2.760997 14 H 2.447075 5.611750 5.940054 2.137512 3.484078 15 H 4.912583 3.726200 5.563448 2.761717 2.141406 16 H 5.612131 2.447140 4.773334 3.484494 2.138037 17 S 7.084413 7.114056 8.842686 5.423002 5.436548 18 O 5.938670 5.934413 7.614907 4.161476 4.160784 19 O 8.434316 7.948584 9.872726 6.681418 6.504440 11 12 13 14 15 11 C 0.000000 12 C 2.933820 0.000000 13 H 1.086110 2.678727 0.000000 14 H 1.077921 4.011594 1.806343 0.000000 15 H 2.679557 1.086282 2.044488 3.697248 0.000000 16 H 4.012000 1.078316 3.696679 5.089682 1.805992 17 S 4.515982 4.551878 3.493791 4.945903 3.531778 18 O 3.316337 3.316661 2.249120 3.900831 2.252941 19 O 5.866024 5.463755 4.833230 6.343237 4.498319 16 17 18 19 16 H 0.000000 17 S 4.999669 0.000000 18 O 3.899757 1.406646 0.000000 19 O 5.682524 1.403756 2.629844 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 -4.004476 -0.638592 -0.301902 2 6 0 -2.891765 -1.371709 -0.105699 3 6 0 -2.785698 1.457964 -0.052687 4 6 0 -3.949647 0.818266 -0.276471 5 1 0 -4.973911 -1.098504 -0.483825 6 1 0 -2.917638 -2.460943 -0.120943 7 1 0 -2.729230 2.546062 -0.029632 8 1 0 -4.880843 1.355998 -0.443817 9 6 0 -1.577639 -0.752603 0.140801 10 6 0 -1.523303 0.733359 0.175547 11 6 0 -0.490635 -1.520585 0.322862 12 6 0 -0.385950 1.410223 0.404721 13 1 0 0.500116 -1.115627 0.507405 14 1 0 -0.511641 -2.598135 0.303953 15 1 0 0.570663 0.926349 0.580122 16 1 0 -0.327547 2.486500 0.436056 17 16 0 3.811615 -0.247051 -0.189823 18 8 0 2.534077 -0.162526 0.392762 19 8 0 4.958282 0.549175 -0.337160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8602856 0.3020185 0.2769929 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 307.4479029030 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000467 0.000006 0.000104 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155959513274E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9995 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 0.000005484 0.000003160 -0.000000470 2 6 0.000002518 0.000006343 -0.000007231 3 6 -0.000003732 -0.000003297 0.000004612 4 6 0.000007574 0.000003068 -0.000000077 5 1 0.000000540 0.000000706 -0.000000204 6 1 0.000003029 -0.000001381 0.000000233 7 1 0.000000344 -0.000000886 -0.000000383 8 1 0.000000189 0.000000020 0.000000050 9 6 0.000052849 0.000008699 -0.000005343 10 6 -0.000002930 -0.000017434 0.000009057 11 6 -0.000068621 0.000027899 -0.000009486 12 6 -0.000040901 -0.000045248 0.000016441 13 1 0.000010452 -0.000027147 0.000009759 14 1 -0.000005367 0.000003168 -0.000000553 15 1 0.000064760 0.000058787 -0.000019374 16 1 -0.000004085 -0.000007591 0.000008345 17 16 0.000027009 0.000018618 -0.000030991 18 8 -0.000026004 -0.000007395 -0.000005667 19 8 -0.000023109 -0.000020089 0.000031282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068621 RMS 0.000021760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062279 RMS 0.000010853 Search for a local minimum. Step number 43 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -2.88D-07 DEPred=-3.07D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 3.92D-02 DXMaxT set to 1.76D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00017 0.00034 0.00119 0.00292 Eigenvalues --- 0.00422 0.00773 0.00963 0.01054 0.01375 Eigenvalues --- 0.01473 0.01582 0.01937 0.01989 0.02254 Eigenvalues --- 0.02288 0.02483 0.02831 0.03046 0.03119 Eigenvalues --- 0.03345 0.04022 0.05360 0.09074 0.10369 Eigenvalues --- 0.10882 0.10999 0.11027 0.12279 0.14253 Eigenvalues --- 0.14485 0.14628 0.16053 0.24578 0.26102 Eigenvalues --- 0.26116 0.26596 0.27317 0.27712 0.27835 Eigenvalues --- 0.27974 0.34679 0.38155 0.38861 0.41668 Eigenvalues --- 0.47204 0.57537 0.65775 0.71109 0.84072 Eigenvalues --- 0.87539 Eigenvalue 1 is 3.63D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.52188 0.49459 0.39207 -0.29600 0.27037 D35 R15 D27 D30 D39 1 -0.21787 0.20025 0.12115 0.12095 -0.11535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.33490357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30954 -0.02981 -0.04228 -0.50136 0.26391 Iteration 1 RMS(Cart)= 0.00615103 RMS(Int)= 0.00006293 Iteration 2 RMS(Cart)= 0.00004808 RMS(Int)= 0.00004989 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54523 -0.00001 0.00000 -0.00001 -0.00001 2.54522 R2 2.75543 -0.00001 -0.00001 0.00000 -0.00001 2.75542 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.05914 0.00000 0.00001 0.00000 0.00000 2.05914 R5 2.78437 -0.00001 0.00001 0.00003 0.00005 2.78442 R6 2.54522 -0.00001 0.00001 -0.00002 -0.00001 2.54521 R7 2.05944 0.00000 0.00001 -0.00001 0.00000 2.05944 R8 2.78424 0.00000 0.00001 0.00003 0.00004 2.78428 R9 2.05649 0.00000 0.00000 -0.00001 0.00000 2.05649 R10 2.81071 -0.00003 -0.00002 -0.00005 -0.00007 2.81064 R11 2.53851 -0.00006 -0.00004 -0.00004 -0.00005 2.53847 R12 2.53832 -0.00001 0.00005 -0.00004 -0.00002 2.53830 R13 2.05245 -0.00001 -0.00005 -0.00003 -0.00007 2.05238 R14 2.03697 0.00000 0.00002 0.00001 0.00004 2.03701 R15 8.53397 0.00001 0.00561 -0.00036 0.00528 8.53925 R16 2.05278 0.00003 -0.00005 0.00010 0.00002 2.05280 R17 2.03772 -0.00001 0.00002 0.00001 0.00003 2.03775 R18 4.25744 -0.00002 -0.00037 -0.00312 -0.00353 4.25392 R19 2.65818 0.00000 -0.00005 0.00005 -0.00003 2.65815 R20 2.65271 -0.00004 -0.00002 0.00000 -0.00002 2.65270 A1 2.10625 0.00000 -0.00004 0.00002 -0.00002 2.10624 A2 2.12967 0.00000 0.00001 0.00000 0.00001 2.12968 A3 2.04726 0.00000 0.00002 -0.00001 0.00001 2.04727 A4 2.12052 0.00000 -0.00004 0.00002 -0.00003 2.12049 A5 2.13233 0.00000 0.00004 0.00000 0.00004 2.13237 A6 2.03034 0.00000 0.00000 -0.00002 -0.00002 2.03032 A7 2.12057 0.00000 -0.00004 0.00002 -0.00002 2.12055 A8 2.13247 0.00000 0.00006 -0.00001 0.00004 2.13251 A9 2.03014 0.00000 -0.00002 0.00000 -0.00002 2.03012 A10 2.10591 0.00000 -0.00002 0.00000 -0.00003 2.10588 A11 2.04749 0.00000 0.00002 0.00000 0.00001 2.04750 A12 2.12979 0.00000 0.00000 0.00001 0.00001 2.12980 A13 2.04460 0.00000 0.00001 -0.00001 -0.00002 2.04458 A14 2.09920 -0.00001 -0.00009 -0.00006 -0.00018 2.09903 A15 2.13938 0.00001 0.00009 0.00008 0.00020 2.13957 A16 2.04477 0.00001 -0.00005 0.00003 -0.00001 2.04476 A17 2.09914 0.00000 -0.00020 0.00002 -0.00016 2.09897 A18 2.13928 -0.00001 0.00025 -0.00005 0.00017 2.13945 A19 2.15078 0.00001 0.00043 -0.00002 0.00047 2.15125 A20 2.15719 0.00000 -0.00009 0.00005 -0.00007 2.15712 A21 2.20717 0.00000 0.00051 0.00104 0.00154 2.20871 A22 1.97521 0.00000 -0.00034 -0.00003 -0.00040 1.97481 A23 0.30152 -0.00001 -0.00289 -0.00100 -0.00390 0.29763 A24 1.87390 0.00000 0.00045 -0.00071 -0.00024 1.87366 A25 2.15166 0.00000 0.00031 0.00015 0.00040 2.15206 A26 2.15769 -0.00001 -0.00014 -0.00006 -0.00017 2.15752 A27 1.97383 0.00000 -0.00017 -0.00008 -0.00023 1.97360 A28 2.89324 -0.00002 0.00327 0.00305 0.00637 2.89961 A29 0.46168 0.00000 -0.00182 -0.00062 -0.00225 0.45943 A30 2.82425 0.00000 0.00130 0.00269 0.00410 2.82835 A31 2.42078 0.00000 0.00051 0.00030 0.00092 2.42170 A32 2.59632 0.00002 0.00099 0.00291 0.00400 2.60032 D1 3.14054 0.00000 -0.00005 0.00005 0.00001 3.14054 D2 -0.00071 0.00000 0.00000 0.00010 0.00010 -0.00060 D3 -0.00040 0.00000 -0.00004 0.00003 0.00000 -0.00040 D4 3.14154 0.00000 0.00001 0.00008 0.00010 -3.14155 D5 -0.00314 0.00000 0.00014 0.00044 0.00058 -0.00255 D6 3.13920 0.00000 0.00016 0.00041 0.00057 3.13977 D7 3.13783 0.00000 0.00013 0.00046 0.00059 3.13842 D8 -0.00302 0.00000 0.00014 0.00043 0.00058 -0.00244 D9 0.00745 0.00000 -0.00031 -0.00107 -0.00138 0.00606 D10 -3.13388 0.00000 -0.00041 -0.00117 -0.00157 -3.13545 D11 -3.13382 0.00000 -0.00027 -0.00102 -0.00129 -3.13510 D12 0.00804 0.00000 -0.00037 -0.00112 -0.00147 0.00657 D13 -3.14036 0.00000 0.00003 -0.00006 -0.00004 -3.14040 D14 0.00045 0.00000 0.00001 -0.00003 -0.00002 0.00043 D15 -0.00026 0.00000 0.00006 0.00005 0.00010 -0.00016 D16 3.14055 0.00000 0.00004 0.00008 0.00011 3.14067 D17 0.00701 0.00000 -0.00037 -0.00101 -0.00138 0.00563 D18 -3.13314 0.00000 -0.00036 -0.00113 -0.00150 -3.13464 D19 -3.13600 0.00000 -0.00034 -0.00091 -0.00125 -3.13725 D20 0.00703 0.00000 -0.00034 -0.00102 -0.00137 0.00566 D21 -0.01023 0.00000 0.00048 0.00147 0.00195 -0.00828 D22 3.12989 0.00000 0.00047 0.00159 0.00208 3.13197 D23 3.13109 0.00000 0.00058 0.00157 0.00214 3.13323 D24 -0.01198 0.00000 0.00057 0.00169 0.00226 -0.00971 D25 3.14133 -0.00001 0.00007 -0.00002 0.00005 3.14138 D26 -0.00356 0.00000 0.00009 0.00003 0.00013 -0.00342 D27 2.77964 -0.00001 0.00356 0.00134 0.00491 2.78456 D28 0.00002 -0.00001 -0.00003 -0.00013 -0.00014 -0.00013 D29 3.13832 0.00000 -0.00002 -0.00008 -0.00006 3.13825 D30 -0.36167 -0.00001 0.00346 0.00123 0.00472 -0.35695 D31 3.14019 -0.00001 0.00003 0.00021 0.00021 3.14040 D32 0.00123 0.00000 0.00002 0.00013 0.00013 0.00136 D33 0.00012 -0.00001 0.00004 0.00008 0.00008 0.00020 D34 -3.13884 0.00000 0.00003 0.00001 0.00000 -3.13884 D35 1.04091 0.00000 -0.00714 -0.00839 -0.01551 1.02540 D36 0.26621 0.00001 0.00855 0.00962 0.01822 0.28444 D37 -0.44832 -0.00001 -0.00417 -0.00390 -0.00808 -0.45639 D38 -1.22302 0.00000 0.01152 0.01411 0.02566 -1.19735 D39 -2.41180 0.00000 -0.00422 -0.00718 -0.01140 -2.42320 D40 3.09668 0.00000 0.01147 0.01083 0.02234 3.11902 D41 1.31634 -0.00001 -0.00279 -0.00399 -0.00685 1.30949 D42 -1.82763 -0.00001 -0.00278 -0.00393 -0.00678 -1.83441 D43 0.99835 0.00001 0.00833 0.00721 0.01543 1.01378 D44 -1.84287 0.00000 -0.00691 -0.00793 -0.01466 -1.85753 D45 0.96166 0.00001 0.00047 0.00127 0.00144 0.96311 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.031047 0.001800 NO RMS Displacement 0.006191 0.001200 NO Predicted change in Energy=-2.457561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221353 -1.346156 0.603197 2 6 0 -1.960997 -1.495357 1.054091 3 6 0 -2.657524 0.705666 -0.586363 4 6 0 -3.579729 -0.213812 -0.242636 5 1 0 -4.010032 -2.054451 0.849610 6 1 0 -1.678798 -2.335801 1.687617 7 1 0 -2.910550 1.557826 -1.216824 8 1 0 -4.613122 -0.147893 -0.577353 9 6 0 -0.890647 -0.538512 0.722652 10 6 0 -1.257830 0.620402 -0.134221 11 6 0 0.355204 -0.728525 1.187626 12 6 0 -0.371658 1.563586 -0.493819 13 1 0 1.179962 -0.055070 0.973659 14 1 0 0.638445 -1.560474 1.811800 15 1 0 0.670684 1.550191 -0.188238 16 1 0 -0.620072 2.411515 -1.111963 17 16 0 4.154315 1.053005 -0.489348 18 8 0 2.866693 1.129140 0.071760 19 8 0 5.043823 1.869924 -1.204836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346872 0.000000 3 C 2.437812 2.832091 0.000000 4 C 1.458104 2.438064 1.346867 0.000000 5 H 1.088309 2.133763 3.392572 2.183143 0.000000 6 H 2.129516 1.089649 3.921658 3.441257 2.493204 7 H 3.441247 3.921815 1.089808 2.129682 4.304364 8 H 2.183243 3.392791 2.133778 1.088246 2.456603 9 C 2.469565 1.473450 2.526530 2.875478 3.470555 10 C 2.875162 2.526453 1.473379 2.469592 3.961992 11 C 3.676246 2.443492 3.778950 4.218327 4.574672 12 C 4.217915 3.778778 2.443312 3.676134 5.304033 13 H 4.601709 3.456374 4.211732 4.915205 5.563178 14 H 4.050271 2.708406 4.663688 4.881311 4.772648 15 H 4.915603 4.212421 3.456688 4.602247 5.998306 16 H 4.881448 4.664068 2.708761 4.050635 5.940072 17 S 7.832631 6.802456 6.821379 7.840991 8.837741 18 O 6.593468 5.582074 5.579375 6.592323 7.617720 19 O 9.051259 8.092921 7.813370 8.923757 10.079373 6 7 8 9 10 6 H 0.000000 7 H 5.011319 0.000000 8 H 4.304333 2.493422 0.000000 9 C 2.186912 3.498029 3.962248 0.000000 10 C 3.497919 2.186842 3.470537 1.487325 0.000000 11 C 2.640169 4.655527 5.304389 1.343298 2.483699 12 C 4.655373 2.639838 4.574512 2.483540 1.343209 13 H 3.726121 4.912427 5.997839 2.141061 2.761610 14 H 2.446665 5.611749 5.939898 2.137468 3.484117 15 H 4.913230 3.726028 5.563587 2.762274 2.141633 16 H 5.612090 2.446645 4.772926 3.484492 2.137944 17 S 7.088610 7.120140 8.849738 5.427109 5.441009 18 O 5.939553 5.934708 7.615759 4.162010 4.160881 19 O 8.440855 7.960503 9.885439 6.688326 6.512937 11 12 13 14 15 11 C 0.000000 12 C 2.934171 0.000000 13 H 1.086071 2.679751 0.000000 14 H 1.077941 4.011974 1.806090 0.000000 15 H 2.680499 1.086294 2.046029 3.698301 0.000000 16 H 4.012372 1.078330 3.697835 5.090084 1.805879 17 S 4.518776 4.554684 3.494996 4.948423 3.531792 18 O 3.317175 3.315952 2.249630 3.902159 2.251075 19 O 5.870175 5.470541 4.835376 6.346264 4.501116 16 17 18 19 16 H 0.000000 17 S 5.002797 0.000000 18 O 3.899131 1.406631 0.000000 19 O 5.690488 1.403746 2.630276 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 -4.007206 -0.639921 -0.295926 2 6 0 -2.893321 -1.372236 -0.103470 3 6 0 -2.788902 1.457455 -0.051643 4 6 0 -3.953297 0.816969 -0.270763 5 1 0 -4.976931 -1.100520 -0.474529 6 1 0 -2.918504 -2.461490 -0.118574 7 1 0 -2.733095 2.545595 -0.028884 8 1 0 -4.885517 1.354054 -0.434424 9 6 0 -1.578776 -0.752236 0.138655 10 6 0 -1.525047 0.733756 0.171465 11 6 0 -0.491116 -1.519694 0.318806 12 6 0 -0.387075 1.411658 0.394348 13 1 0 0.500170 -1.114733 0.500208 14 1 0 -0.511957 -2.597291 0.301260 15 1 0 0.570920 0.929025 0.565653 16 1 0 -0.329442 2.488036 0.424120 17 16 0 3.814803 -0.246524 -0.188574 18 8 0 2.533355 -0.158862 0.384852 19 8 0 4.966139 0.544764 -0.325660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8703307 0.3015516 0.2765331 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 307.4125020582 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000357 0.000027 -0.000023 Ang= 0.04 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) = -0.155962255303E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9995 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 0.000003585 0.000001682 -0.000001236 2 6 0.000004735 0.000005204 -0.000003751 3 6 -0.000001675 -0.000000884 0.000001711 4 6 0.000005441 0.000002659 0.000000712 5 1 0.000000465 0.000000466 0.000000110 6 1 0.000002950 -0.000000844 0.000000509 7 1 0.000000093 -0.000000747 -0.000000683 8 1 0.000000085 0.000000036 -0.000000151 9 6 0.000036156 0.000004231 -0.000003218 10 6 -0.000002423 -0.000011924 0.000006161 11 6 -0.000019547 0.000008241 0.000010928 12 6 -0.000026349 -0.000027711 0.000002074 13 1 -0.000013993 0.000003973 -0.000014001 14 1 -0.000014761 -0.000003254 -0.000001084 15 1 0.000042630 0.000034436 -0.000002028 16 1 -0.000003294 -0.000003448 0.000007598 17 16 0.000037950 0.000010152 -0.000029915 18 8 0.000016850 0.000008595 -0.000027754 19 8 -0.000068896 -0.000030863 0.000054019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068896 RMS 0.000018544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089152 RMS 0.000012954 Search for a local minimum. Step number 44 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 DE= -2.74D-07 DEPred=-2.46D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.19D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00003 0.00020 0.00038 0.00105 0.00301 Eigenvalues --- 0.00480 0.00774 0.00849 0.00972 0.01402 Eigenvalues --- 0.01489 0.01557 0.01945 0.01992 0.02253 Eigenvalues --- 0.02288 0.02485 0.02831 0.03044 0.03122 Eigenvalues --- 0.03321 0.04217 0.05506 0.09067 0.10370 Eigenvalues --- 0.10882 0.11000 0.11029 0.12255 0.14246 Eigenvalues --- 0.14504 0.14629 0.16054 0.24393 0.26107 Eigenvalues --- 0.26119 0.26616 0.27316 0.27690 0.27855 Eigenvalues --- 0.27974 0.34675 0.38155 0.38874 0.41668 Eigenvalues --- 0.47148 0.57528 0.65771 0.71115 0.83920 Eigenvalues --- 0.88082 Eigenvalue 1 is 2.71D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.51415 0.50491 0.40271 -0.30088 0.26393 R15 D35 D30 D27 A23 1 0.21456 -0.19099 0.11983 0.11919 -0.09697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.88759660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38388 0.10346 -0.64718 -0.02581 0.18565 Iteration 1 RMS(Cart)= 0.00153333 RMS(Int)= 0.00003509 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00003475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 0.00000 0.00001 -0.00002 -0.00001 2.54521 R2 2.75542 0.00000 0.00002 -0.00004 -0.00003 2.75539 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05914 0.00000 0.00001 0.00000 0.00001 2.05914 R5 2.78442 -0.00001 0.00002 -0.00001 0.00001 2.78443 R6 2.54521 -0.00001 0.00002 -0.00003 -0.00001 2.54520 R7 2.05944 0.00000 0.00002 -0.00001 0.00001 2.05944 R8 2.78428 0.00000 0.00002 0.00001 0.00003 2.78431 R9 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R10 2.81064 -0.00002 -0.00012 0.00010 -0.00001 2.81063 R11 2.53847 -0.00005 -0.00009 0.00003 -0.00003 2.53844 R12 2.53830 -0.00001 0.00002 0.00002 0.00002 2.53831 R13 2.05238 -0.00001 -0.00009 0.00003 -0.00005 2.05232 R14 2.03701 0.00000 0.00004 -0.00003 0.00001 2.03702 R15 8.53925 0.00000 -0.00221 0.00265 0.00046 8.53971 R16 2.05280 0.00003 -0.00002 0.00008 0.00002 2.05282 R17 2.03775 -0.00001 0.00005 -0.00003 0.00002 2.03777 R18 4.25392 -0.00001 -0.00089 -0.00004 -0.00095 4.25296 R19 2.65815 -0.00004 -0.00005 0.00010 0.00003 2.65818 R20 2.65270 -0.00009 -0.00006 0.00001 -0.00006 2.65264 A1 2.10624 0.00000 -0.00003 0.00001 -0.00003 2.10621 A2 2.12968 0.00000 0.00001 0.00000 0.00001 2.12969 A3 2.04727 0.00000 0.00002 0.00000 0.00002 2.04729 A4 2.12049 0.00000 -0.00003 0.00001 -0.00003 2.12046 A5 2.13237 0.00000 0.00002 0.00002 0.00005 2.13242 A6 2.03032 0.00000 0.00001 -0.00002 -0.00002 2.03031 A7 2.12055 0.00000 -0.00003 -0.00001 -0.00004 2.12051 A8 2.13251 0.00000 0.00003 0.00002 0.00006 2.13257 A9 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03011 A10 2.10588 0.00000 -0.00002 0.00000 -0.00002 2.10586 A11 2.04750 0.00000 0.00002 -0.00001 0.00001 2.04752 A12 2.12980 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04458 0.00000 0.00003 -0.00002 -0.00001 2.04457 A14 2.09903 -0.00001 -0.00002 -0.00013 -0.00018 2.09885 A15 2.13957 0.00001 -0.00001 0.00015 0.00019 2.13977 A16 2.04476 0.00000 -0.00002 -0.00004 -0.00005 2.04471 A17 2.09897 0.00000 -0.00013 -0.00016 -0.00028 2.09869 A18 2.13945 0.00000 0.00014 0.00020 0.00032 2.13978 A19 2.15125 -0.00001 0.00009 -0.00010 0.00001 2.15126 A20 2.15712 -0.00001 -0.00003 -0.00006 -0.00010 2.15702 A21 2.20871 0.00000 0.00007 0.00006 0.00020 2.20891 A22 1.97481 0.00001 -0.00006 0.00016 0.00010 1.97491 A23 0.29763 0.00000 0.00111 -0.00224 -0.00114 0.29648 A24 1.87366 0.00001 -0.00048 0.00073 0.00026 1.87392 A25 2.15206 0.00001 0.00040 0.00015 0.00049 2.15255 A26 2.15752 -0.00001 -0.00015 -0.00010 -0.00022 2.15730 A27 1.97360 0.00000 -0.00025 -0.00005 -0.00027 1.97333 A28 2.89961 -0.00002 0.00124 -0.00204 -0.00078 2.89883 A29 0.45943 0.00001 0.00012 -0.00089 -0.00077 0.45866 A30 2.82835 -0.00002 -0.00025 0.00069 0.00064 2.82899 A31 2.42170 -0.00003 -0.00032 -0.00047 -0.00092 2.42078 A32 2.60032 0.00002 0.00016 0.00180 0.00209 2.60241 D1 3.14054 0.00000 -0.00007 0.00007 0.00000 3.14055 D2 -0.00060 0.00000 0.00006 -0.00010 -0.00004 -0.00065 D3 -0.00040 0.00000 -0.00006 0.00006 0.00000 -0.00040 D4 -3.14155 0.00000 0.00007 -0.00012 -0.00004 -3.14159 D5 -0.00255 0.00000 0.00053 -0.00061 -0.00008 -0.00263 D6 3.13977 0.00000 0.00055 -0.00062 -0.00008 3.13970 D7 3.13842 0.00000 0.00051 -0.00059 -0.00008 3.13834 D8 -0.00244 0.00000 0.00054 -0.00061 -0.00007 -0.00251 D9 0.00606 0.00000 -0.00122 0.00147 0.00024 0.00630 D10 -3.13545 0.00000 -0.00146 0.00164 0.00017 -3.13528 D11 -3.13510 0.00000 -0.00110 0.00130 0.00020 -3.13491 D12 0.00657 0.00000 -0.00134 0.00147 0.00013 0.00670 D13 -3.14040 0.00000 0.00001 -0.00001 -0.00001 -3.14040 D14 0.00043 0.00000 -0.00001 0.00000 -0.00001 0.00042 D15 -0.00016 0.00000 0.00013 -0.00014 -0.00001 -0.00017 D16 3.14067 0.00000 0.00011 -0.00012 -0.00001 3.14065 D17 0.00563 0.00000 -0.00129 0.00150 0.00021 0.00584 D18 -3.13464 0.00000 -0.00123 0.00162 0.00038 -3.13426 D19 -3.13725 0.00000 -0.00117 0.00138 0.00021 -3.13704 D20 0.00566 0.00000 -0.00111 0.00149 0.00038 0.00604 D21 -0.00828 0.00000 0.00177 -0.00209 -0.00031 -0.00859 D22 3.13197 0.00000 0.00170 -0.00221 -0.00049 3.13148 D23 3.13323 0.00000 0.00202 -0.00226 -0.00024 3.13299 D24 -0.00971 0.00000 0.00195 -0.00238 -0.00042 -0.01013 D25 3.14138 0.00000 -0.00013 -0.00010 -0.00022 3.14116 D26 -0.00342 0.00000 0.00005 -0.00028 -0.00021 -0.00363 D27 2.78456 -0.00001 -0.00153 0.00274 0.00123 2.78578 D28 -0.00013 0.00000 -0.00038 0.00008 -0.00030 -0.00042 D29 3.13825 0.00000 -0.00020 -0.00010 -0.00028 3.13798 D30 -0.35695 -0.00001 -0.00178 0.00292 0.00115 -0.35580 D31 3.14040 0.00000 0.00017 -0.00023 -0.00006 3.14034 D32 0.00136 0.00000 0.00018 -0.00018 0.00000 0.00136 D33 0.00020 0.00000 0.00024 -0.00011 0.00013 0.00032 D34 -3.13884 0.00000 0.00025 -0.00006 0.00019 -3.13866 D35 1.02540 0.00000 -0.00102 -0.00449 -0.00545 1.01994 D36 0.28444 0.00001 0.00124 0.00930 0.01057 0.29501 D37 -0.45639 0.00000 -0.00205 -0.00160 -0.00364 -0.46003 D38 -1.19735 0.00001 0.00021 0.01219 0.01238 -1.18497 D39 -2.42320 -0.00001 -0.00232 -0.00198 -0.00427 -2.42747 D40 3.11902 0.00000 -0.00006 0.01180 0.01175 3.13077 D41 1.30949 -0.00001 -0.00683 0.00196 -0.00487 1.30462 D42 -1.83441 -0.00001 -0.00684 0.00191 -0.00493 -1.83934 D43 1.01378 0.00000 0.00658 0.00290 0.00950 1.02327 D44 -1.85753 0.00000 -0.00183 -0.00652 -0.00826 -1.86579 D45 0.96311 0.00000 -0.00069 -0.00062 -0.00143 0.96168 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009180 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-1.457694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221573 -1.345702 0.604107 2 6 0 -1.961072 -1.495105 1.054509 3 6 0 -2.657605 0.705536 -0.586331 4 6 0 -3.579945 -0.213565 -0.241977 5 1 0 -4.010357 -2.053672 0.851113 6 1 0 -1.678872 -2.335412 1.688220 7 1 0 -2.910651 1.557540 -1.217001 8 1 0 -4.613436 -0.147471 -0.576351 9 6 0 -0.890527 -0.538754 0.722248 10 6 0 -1.257751 0.620106 -0.134671 11 6 0 0.355408 -0.729315 1.186728 12 6 0 -0.371855 1.563373 -0.494763 13 1 0 1.180458 -0.056476 0.972099 14 1 0 0.638331 -1.561211 1.811123 15 1 0 0.670721 1.550586 -0.189916 16 1 0 -0.620892 2.411173 -1.112851 17 16 0 4.154957 1.053016 -0.489063 18 8 0 2.865988 1.127798 0.069167 19 8 0 5.045483 1.872763 -1.199979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.437782 2.832019 0.000000 4 C 1.458089 2.438026 1.346862 0.000000 5 H 1.088308 2.133761 3.392553 2.183139 0.000000 6 H 2.129496 1.089652 3.921589 3.441217 2.493180 7 H 3.441209 3.921747 1.089811 2.129657 4.304335 8 H 2.183237 3.392766 2.133776 1.088246 2.456616 9 C 2.469595 1.473456 2.526499 2.875491 3.470580 10 C 2.875203 2.526446 1.473393 2.469637 3.962033 11 C 3.676162 2.443357 3.778992 4.218316 4.574545 12 C 4.217953 3.778908 2.443138 3.676037 5.304064 13 H 4.601673 3.456249 4.211899 4.915292 5.563092 14 H 4.049962 2.708086 4.663595 4.881108 4.772257 15 H 4.916189 4.213213 3.456734 4.602510 5.998909 16 H 4.881147 4.663962 2.708250 4.050143 5.939736 17 S 7.833394 6.803040 6.822111 7.841810 8.838549 18 O 6.592629 5.581310 5.578356 6.591366 7.616909 19 O 9.053035 8.094261 7.815148 8.925723 10.081275 6 7 8 9 10 6 H 0.000000 7 H 5.011253 0.000000 8 H 4.304304 2.493386 0.000000 9 C 2.186909 3.498004 3.962262 0.000000 10 C 3.497909 2.186847 3.470574 1.487320 0.000000 11 C 2.639950 4.655616 5.304376 1.343283 2.483810 12 C 4.655560 2.639535 4.574348 2.483762 1.343217 13 H 3.725876 4.912675 5.997932 2.141027 2.761805 14 H 2.446206 5.611721 5.939676 2.137399 3.484162 15 H 4.914160 3.725745 5.563726 2.763128 2.141926 16 H 5.612075 2.445921 4.772306 3.484589 2.137836 17 S 7.089117 7.120903 8.850622 5.427515 5.441545 18 O 5.938932 5.933671 7.614774 4.161167 4.159870 19 O 8.442001 7.962394 9.887617 6.689288 6.514198 11 12 13 14 15 11 C 0.000000 12 C 2.934747 0.000000 13 H 1.086042 2.680535 0.000000 14 H 1.077945 4.012557 1.806126 0.000000 15 H 2.681887 1.086306 2.047622 3.699795 0.000000 16 H 4.012965 1.078340 3.698806 5.090688 1.805736 17 S 4.519022 4.555494 3.494798 4.948909 3.532275 18 O 3.316749 3.315323 2.249178 3.902260 2.250570 19 O 5.870603 5.471800 4.835111 6.346802 4.501396 16 17 18 19 16 H 0.000000 17 S 5.004242 0.000000 18 O 3.899044 1.406647 0.000000 19 O 5.692564 1.403717 2.629810 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 -4.007568 -0.640278 -0.294336 2 6 0 -2.893472 -1.372366 -0.102289 3 6 0 -2.789257 1.457288 -0.052027 4 6 0 -3.953753 0.816615 -0.270025 5 1 0 -4.977380 -1.101067 -0.471968 6 1 0 -2.918584 -2.461633 -0.116770 7 1 0 -2.733540 2.545450 -0.029924 8 1 0 -4.886115 1.353550 -0.433369 9 6 0 -1.578770 -0.752153 0.138472 10 6 0 -1.525165 0.733852 0.170676 11 6 0 -0.491048 -1.519635 0.318024 12 6 0 -0.387383 1.412326 0.392835 13 1 0 0.500441 -1.114713 0.498232 14 1 0 -0.512150 -2.597241 0.301095 15 1 0 0.571133 0.930633 0.563947 16 1 0 -0.330441 2.488761 0.422220 17 16 0 3.815220 -0.246628 -0.188995 18 8 0 2.532549 -0.157780 0.381547 19 8 0 4.967654 0.543833 -0.321238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8724394 0.3015018 0.2764705 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 307.4114911934 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000007 -0.000004 Ang= 0.01 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) = -0.155963952657E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9995 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 -0.000000325 -0.000003229 0.000001209 2 6 0.000000227 -0.000001776 0.000000164 3 6 -0.000009017 -0.000002066 -0.000004499 4 6 -0.000000462 0.000005703 -0.000002555 5 1 0.000000303 0.000000373 0.000000247 6 1 0.000002849 -0.000001044 0.000000514 7 1 -0.000000620 -0.000000519 -0.000000789 8 1 0.000000188 0.000000105 -0.000000216 9 6 0.000019950 0.000015856 -0.000011427 10 6 0.000012522 -0.000003052 0.000010537 11 6 -0.000007374 0.000022683 0.000004225 12 6 -0.000012894 -0.000030174 0.000013396 13 1 -0.000008113 0.000011232 -0.000013395 14 1 -0.000004536 -0.000003567 -0.000004828 15 1 0.000016604 -0.000002923 0.000010060 16 1 -0.000001125 0.000001730 -0.000000400 17 16 -0.000000179 0.000000797 -0.000010394 18 8 -0.000009196 -0.000009474 -0.000001709 19 8 0.000001195 -0.000000655 0.000009859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030174 RMS 0.000008660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036901 RMS 0.000007252 Search for a local minimum. Step number 45 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 DE= -1.70D-07 DEPred=-1.46D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.62D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00002 0.00018 0.00037 0.00092 0.00326 Eigenvalues --- 0.00502 0.00773 0.00943 0.01044 0.01414 Eigenvalues --- 0.01504 0.01581 0.01947 0.01997 0.02252 Eigenvalues --- 0.02288 0.02478 0.02835 0.03045 0.03134 Eigenvalues --- 0.03354 0.04281 0.05447 0.09123 0.10370 Eigenvalues --- 0.10883 0.11001 0.11029 0.12620 0.14275 Eigenvalues --- 0.14501 0.14629 0.16062 0.24181 0.26116 Eigenvalues --- 0.26129 0.26618 0.27319 0.27671 0.27878 Eigenvalues --- 0.27974 0.35452 0.38355 0.38848 0.41718 Eigenvalues --- 0.46991 0.57341 0.65762 0.71155 0.83453 Eigenvalues --- 0.88349 Eigenvalue 1 is 2.25D-05 Eigenvector: D38 D40 D36 D43 D44 1 0.51530 0.47476 0.39771 0.32137 -0.30914 D35 R15 D39 D37 D27 1 -0.21680 0.14758 -0.13975 -0.09921 0.09091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.03923712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09760 0.25494 -0.34731 -0.10523 0.10000 Iteration 1 RMS(Cart)= 0.00330343 RMS(Int)= 0.00001685 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 -0.00001 0.00001 0.00001 2.54521 R2 2.75539 0.00000 -0.00001 0.00003 0.00002 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05915 R5 2.78443 0.00000 0.00001 0.00000 0.00001 2.78444 R6 2.54520 0.00000 0.00000 0.00001 0.00001 2.54521 R7 2.05944 0.00000 0.00000 0.00000 0.00000 2.05945 R8 2.78431 0.00001 0.00001 0.00001 0.00002 2.78433 R9 2.05649 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81063 -0.00004 -0.00005 -0.00006 -0.00011 2.81051 R11 2.53844 -0.00003 -0.00007 -0.00001 -0.00008 2.53836 R12 2.53831 -0.00003 0.00001 -0.00002 0.00000 2.53831 R13 2.05232 0.00000 -0.00003 0.00001 -0.00002 2.05230 R14 2.03702 0.00000 0.00001 0.00000 0.00001 2.03703 R15 8.53971 -0.00001 0.00197 -0.00230 -0.00034 8.53938 R16 2.05282 0.00001 0.00006 0.00000 0.00006 2.05288 R17 2.03777 0.00000 0.00001 0.00002 0.00003 2.03779 R18 4.25296 -0.00001 -0.00109 -0.00028 -0.00136 4.25160 R19 2.65818 0.00000 0.00001 -0.00002 -0.00001 2.65817 R20 2.65264 0.00000 -0.00002 -0.00001 -0.00003 2.65261 A1 2.10621 0.00000 -0.00001 0.00000 -0.00001 2.10620 A2 2.12969 0.00000 0.00001 0.00000 0.00001 2.12969 A3 2.04729 0.00000 0.00001 0.00000 0.00001 2.04729 A4 2.12046 0.00000 0.00000 0.00001 0.00001 2.12047 A5 2.13242 0.00000 0.00001 -0.00002 -0.00001 2.13241 A6 2.03031 0.00000 0.00000 0.00000 0.00000 2.03031 A7 2.12051 0.00000 -0.00001 0.00001 0.00000 2.12051 A8 2.13257 0.00000 0.00002 -0.00002 -0.00001 2.13256 A9 2.03011 0.00000 -0.00001 0.00001 0.00001 2.03011 A10 2.10586 0.00000 -0.00001 0.00000 0.00000 2.10586 A11 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04457 0.00000 0.00001 0.00002 0.00003 2.04460 A14 2.09885 0.00000 -0.00003 0.00007 0.00004 2.09889 A15 2.13977 0.00000 0.00002 -0.00009 -0.00008 2.13969 A16 2.04471 0.00001 -0.00002 0.00003 0.00001 2.04472 A17 2.09869 0.00001 -0.00008 0.00008 0.00000 2.09869 A18 2.13978 -0.00002 0.00010 -0.00011 -0.00001 2.13977 A19 2.15126 0.00001 0.00011 0.00001 0.00012 2.15138 A20 2.15702 -0.00001 -0.00002 0.00009 0.00007 2.15709 A21 2.20891 0.00001 0.00064 0.00085 0.00148 2.21038 A22 1.97491 0.00000 -0.00009 -0.00009 -0.00019 1.97472 A23 0.29648 0.00000 -0.00153 0.00053 -0.00099 0.29549 A24 1.87392 0.00000 -0.00013 -0.00107 -0.00120 1.87272 A25 2.15255 0.00001 0.00024 -0.00001 0.00025 2.15279 A26 2.15730 -0.00001 -0.00011 0.00003 -0.00009 2.15721 A27 1.97333 -0.00001 -0.00013 -0.00002 -0.00016 1.97318 A28 2.89883 0.00000 0.00147 0.00086 0.00233 2.90116 A29 0.45866 -0.00001 -0.00082 -0.00078 -0.00153 0.45712 A30 2.82899 0.00000 0.00176 0.00065 0.00236 2.83135 A31 2.42078 0.00001 0.00036 -0.00001 0.00042 2.42121 A32 2.60241 0.00001 0.00200 0.00118 0.00315 2.60556 D1 3.14055 0.00000 0.00001 -0.00002 -0.00001 3.14054 D2 -0.00065 0.00000 0.00001 0.00005 0.00007 -0.00058 D3 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D4 -3.14159 0.00000 0.00001 0.00006 0.00007 -3.14152 D5 -0.00263 0.00000 0.00010 0.00031 0.00041 -0.00222 D6 3.13970 0.00000 0.00010 0.00030 0.00040 3.14009 D7 3.13834 0.00000 0.00011 0.00030 0.00041 3.13875 D8 -0.00251 0.00000 0.00011 0.00029 0.00039 -0.00212 D9 0.00630 0.00000 -0.00023 -0.00073 -0.00096 0.00535 D10 -3.13528 0.00000 -0.00027 -0.00085 -0.00112 -3.13640 D11 -3.13491 0.00000 -0.00022 -0.00066 -0.00089 -3.13579 D12 0.00670 0.00000 -0.00027 -0.00078 -0.00105 0.00565 D13 -3.14040 0.00000 -0.00001 -0.00003 -0.00003 -3.14044 D14 0.00042 0.00000 -0.00001 -0.00001 -0.00002 0.00040 D15 -0.00017 0.00000 0.00002 0.00005 0.00007 -0.00010 D16 3.14065 0.00000 0.00002 0.00007 0.00009 3.14074 D17 0.00584 0.00000 -0.00023 -0.00073 -0.00096 0.00488 D18 -3.13426 0.00000 -0.00020 -0.00082 -0.00103 -3.13529 D19 -3.13704 0.00000 -0.00021 -0.00066 -0.00086 -3.13791 D20 0.00604 0.00000 -0.00018 -0.00075 -0.00093 0.00511 D21 -0.00859 0.00000 0.00032 0.00104 0.00136 -0.00723 D22 3.13148 0.00000 0.00029 0.00113 0.00142 3.13290 D23 3.13299 0.00000 0.00037 0.00116 0.00153 3.13452 D24 -0.01013 0.00000 0.00034 0.00125 0.00159 -0.00854 D25 3.14116 0.00000 -0.00007 -0.00001 -0.00008 3.14108 D26 -0.00363 0.00000 -0.00004 0.00018 0.00014 -0.00349 D27 2.78578 -0.00001 0.00186 -0.00058 0.00129 2.78707 D28 -0.00042 0.00000 -0.00012 -0.00013 -0.00026 -0.00068 D29 3.13798 0.00000 -0.00009 0.00005 -0.00003 3.13794 D30 -0.35580 -0.00001 0.00181 -0.00070 0.00111 -0.35468 D31 3.14034 0.00000 0.00000 0.00026 0.00025 3.14060 D32 0.00136 0.00000 0.00000 0.00018 0.00018 0.00155 D33 0.00032 0.00000 0.00003 0.00016 0.00019 0.00051 D34 -3.13866 0.00000 0.00003 0.00009 0.00012 -3.13854 D35 1.01994 0.00001 -0.00613 -0.00314 -0.00928 1.01066 D36 0.29501 0.00001 0.00762 0.00660 0.01422 0.30923 D37 -0.46003 0.00001 -0.00283 -0.00088 -0.00371 -0.46374 D38 -1.18497 0.00001 0.01092 0.00886 0.01979 -1.16518 D39 -2.42747 0.00000 -0.00449 -0.00367 -0.00817 -2.43564 D40 3.13077 0.00000 0.00926 0.00607 0.01534 -3.13707 D41 1.30462 0.00000 -0.00233 -0.00481 -0.00715 1.29747 D42 -1.83934 0.00000 -0.00233 -0.00474 -0.00709 -1.84643 D43 1.02327 0.00000 0.00594 0.00753 0.01345 1.03673 D44 -1.86579 0.00000 -0.00640 -0.00556 -0.01195 -1.87774 D45 0.96168 0.00000 0.00026 -0.00134 -0.00111 0.96057 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.019040 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-1.234691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221890 -1.345422 0.605613 2 6 0 -1.960823 -1.495222 1.054302 3 6 0 -2.658966 0.705889 -0.585215 4 6 0 -3.581151 -0.212900 -0.239598 5 1 0 -4.010485 -2.053326 0.853402 6 1 0 -1.677940 -2.335803 1.687348 7 1 0 -2.912660 1.558152 -1.215276 8 1 0 -4.615152 -0.146275 -0.572284 9 6 0 -0.890562 -0.538896 0.721030 10 6 0 -1.258388 0.619673 -0.135921 11 6 0 0.355643 -0.729099 1.184816 12 6 0 -0.372388 1.562013 -0.498174 13 1 0 1.180562 -0.056363 0.969424 14 1 0 0.639156 -1.560750 1.809280 15 1 0 0.670832 1.548725 -0.195440 16 1 0 -0.621974 2.409661 -1.116274 17 16 0 4.156842 1.053538 -0.486421 18 8 0 2.865116 1.125947 0.065702 19 8 0 5.051041 1.875664 -1.189903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.437792 2.832015 0.000000 4 C 1.458100 2.438030 1.346866 0.000000 5 H 1.088306 2.133766 3.392564 2.183151 0.000000 6 H 2.129504 1.089654 3.921587 3.441228 2.493196 7 H 3.441221 3.921743 1.089812 2.129660 4.304349 8 H 2.183248 3.392772 2.133779 1.088245 2.456633 9 C 2.469595 1.473461 2.526464 2.875474 3.470582 10 C 2.875207 2.526426 1.473403 2.469647 3.962036 11 C 3.676149 2.443357 3.778897 4.218265 4.574548 12 C 4.217960 3.778888 2.443146 3.676048 5.304072 13 H 4.601697 3.456273 4.211877 4.915297 5.563119 14 H 4.050044 2.708168 4.663568 4.881146 4.772368 15 H 4.916407 4.213440 3.456855 4.602676 5.999131 16 H 4.881097 4.663907 2.708172 4.050075 5.939687 17 S 7.835384 6.804104 6.825383 7.844827 8.840416 18 O 6.591723 5.580103 5.578138 6.590908 7.615914 19 O 9.057630 8.097256 7.821651 8.931960 10.085797 6 7 8 9 10 6 H 0.000000 7 H 5.011251 0.000000 8 H 4.304321 2.493389 0.000000 9 C 2.186917 3.497967 3.962244 0.000000 10 C 3.497881 2.186862 3.470584 1.487260 0.000000 11 C 2.639979 4.655509 5.304327 1.343243 2.483672 12 C 4.655527 2.639551 4.574361 2.483703 1.343215 13 H 3.725895 4.912641 5.997937 2.141049 2.761755 14 H 2.446325 5.611674 5.939725 2.137407 3.484067 15 H 4.914384 3.725797 5.563871 2.763336 2.142094 16 H 5.612021 2.445835 4.772232 3.484510 2.137795 17 S 7.089258 7.124866 8.854084 5.428634 5.443877 18 O 5.937407 5.933835 7.614459 4.160081 4.159357 19 O 8.443589 7.970068 9.894694 6.692115 6.518994 11 12 13 14 15 11 C 0.000000 12 C 2.934566 0.000000 13 H 1.086029 2.680418 0.000000 14 H 1.077951 4.012382 1.806006 0.000000 15 H 2.681964 1.086339 2.047691 3.699830 0.000000 16 H 4.012800 1.078354 3.698722 5.090528 1.805683 17 S 4.518843 4.557698 3.494225 4.947611 3.533008 18 O 3.315278 3.315048 2.247731 3.900424 2.249849 19 O 5.871188 5.476354 4.834876 6.345767 4.503563 16 17 18 19 16 H 0.000000 17 S 5.007281 0.000000 18 O 3.899331 1.406641 0.000000 19 O 5.698568 1.403699 2.629997 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 -4.008244 -0.642174 -0.291655 2 6 0 -2.893144 -1.373120 -0.101072 3 6 0 -2.791605 1.456643 -0.051683 4 6 0 -3.955850 0.814785 -0.267553 5 1 0 -4.977835 -1.103952 -0.467908 6 1 0 -2.917168 -2.462415 -0.115405 7 1 0 -2.736935 2.544862 -0.029795 8 1 0 -4.889037 1.350771 -0.429287 9 6 0 -1.578755 -0.751540 0.137903 10 6 0 -1.526373 0.734478 0.168730 11 6 0 -0.490229 -1.517844 0.317315 12 6 0 -0.388659 1.414120 0.387637 13 1 0 0.501105 -1.111979 0.496170 14 1 0 -0.510292 -2.595491 0.301424 15 1 0 0.570850 0.933627 0.556756 16 1 0 -0.332694 2.490646 0.416069 17 16 0 3.816462 -0.246462 -0.188592 18 8 0 2.531443 -0.155090 0.376223 19 8 0 4.971780 0.540744 -0.314759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8779842 0.3013047 0.2762775 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 307.4023774822 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000369 0.000016 -0.000070 Ang= 0.04 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) = -0.155965182784E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9995 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 0.000002635 0.000002979 -0.000001995 2 6 -0.000003160 -0.000001040 0.000001409 3 6 -0.000009191 -0.000004395 -0.000002933 4 6 0.000005719 0.000003610 0.000000590 5 1 0.000000453 0.000000834 -0.000000220 6 1 0.000002418 0.000000469 -0.000000691 7 1 0.000000151 -0.000001564 0.000000183 8 1 0.000000859 -0.000000321 0.000000155 9 6 -0.000007948 0.000000456 -0.000004029 10 6 0.000005460 0.000023754 -0.000007311 11 6 0.000043800 -0.000017247 0.000029138 12 6 -0.000008836 -0.000003413 -0.000005746 13 1 -0.000011370 0.000025787 -0.000017953 14 1 -0.000014259 -0.000006157 -0.000003804 15 1 -0.000009062 -0.000019454 0.000017078 16 1 -0.000000384 -0.000000854 -0.000000789 17 16 -0.000004614 -0.000010988 -0.000004772 18 8 0.000018305 0.000005636 -0.000011576 19 8 -0.000010975 0.000001907 0.000013266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043800 RMS 0.000011246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020013 RMS 0.000004835 Search for a local minimum. Step number 46 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 DE= -1.23D-07 DEPred=-1.23D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 3.84D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00022 0.00036 0.00080 0.00338 Eigenvalues --- 0.00429 0.00772 0.00934 0.01024 0.01406 Eigenvalues --- 0.01530 0.01669 0.01946 0.02002 0.02252 Eigenvalues --- 0.02287 0.02496 0.02836 0.03044 0.03141 Eigenvalues --- 0.03332 0.04433 0.05727 0.09118 0.10368 Eigenvalues --- 0.10883 0.11004 0.11026 0.12629 0.14226 Eigenvalues --- 0.14450 0.14629 0.16063 0.24256 0.26111 Eigenvalues --- 0.26165 0.26601 0.27340 0.27682 0.27875 Eigenvalues --- 0.27975 0.35844 0.38303 0.38971 0.41758 Eigenvalues --- 0.47163 0.56689 0.65756 0.71170 0.82781 Eigenvalues --- 0.91105 Eigenvalue 1 is 2.34D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.53175 0.48709 0.40407 -0.30823 0.28101 D35 R15 D39 D27 D30 1 -0.22091 0.15219 -0.13789 0.09737 0.09645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-5.39147396D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26048 -0.04828 -0.36071 -0.01412 0.16263 Iteration 1 RMS(Cart)= 0.00136867 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 -0.00001 2.54520 R2 2.75541 0.00000 0.00000 -0.00001 -0.00001 2.75540 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R5 2.78444 0.00000 0.00000 0.00000 -0.00001 2.78443 R6 2.54521 -0.00001 0.00000 0.00000 -0.00001 2.54520 R7 2.05945 0.00000 0.00000 0.00000 -0.00001 2.05944 R8 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81051 0.00001 -0.00001 0.00003 0.00002 2.81053 R11 2.53836 0.00001 -0.00001 0.00000 0.00000 2.53836 R12 2.53831 -0.00002 -0.00001 0.00001 0.00000 2.53830 R13 2.05230 0.00001 0.00001 0.00001 0.00002 2.05232 R14 2.03703 0.00000 -0.00001 -0.00001 -0.00002 2.03701 R15 8.53938 -0.00001 -0.00258 0.00232 -0.00027 8.53911 R16 2.05288 0.00000 0.00004 0.00003 0.00006 2.05294 R17 2.03779 0.00000 0.00000 -0.00001 -0.00001 2.03778 R18 4.25160 0.00001 0.00023 -0.00017 0.00006 4.25165 R19 2.65817 -0.00001 0.00002 -0.00001 0.00001 2.65818 R20 2.65261 -0.00001 -0.00001 0.00000 0.00000 2.65260 A1 2.10620 0.00000 0.00000 0.00000 0.00001 2.10620 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04729 0.00000 0.00000 0.00000 -0.00001 2.04729 A4 2.12047 0.00000 0.00001 0.00001 0.00001 2.12048 A5 2.13241 0.00000 -0.00001 0.00000 0.00000 2.13240 A6 2.03031 0.00000 -0.00001 0.00000 -0.00001 2.03030 A7 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A8 2.13256 0.00000 -0.00001 0.00000 0.00000 2.13256 A9 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A10 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A11 2.04752 0.00000 0.00000 0.00000 -0.00001 2.04751 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04460 0.00000 0.00000 0.00000 0.00000 2.04461 A14 2.09889 0.00000 0.00000 0.00000 -0.00001 2.09888 A15 2.13969 0.00000 0.00000 0.00000 0.00001 2.13970 A16 2.04472 0.00000 0.00000 -0.00001 -0.00001 2.04471 A17 2.09869 0.00000 -0.00001 0.00002 0.00000 2.09869 A18 2.13977 0.00000 0.00001 -0.00001 0.00001 2.13978 A19 2.15138 -0.00001 -0.00008 -0.00011 -0.00019 2.15119 A20 2.15709 -0.00001 0.00001 -0.00004 -0.00004 2.15705 A21 2.21038 -0.00001 0.00029 0.00041 0.00072 2.21110 A22 1.97472 0.00001 0.00007 0.00016 0.00023 1.97494 A23 0.29549 0.00001 0.00046 -0.00098 -0.00053 0.29496 A24 1.87272 0.00001 -0.00043 -0.00005 -0.00048 1.87225 A25 2.15279 0.00000 0.00008 -0.00006 0.00003 2.15282 A26 2.15721 0.00000 -0.00003 0.00002 -0.00002 2.15719 A27 1.97318 0.00000 -0.00004 0.00004 -0.00001 1.97317 A28 2.90116 0.00000 -0.00148 0.00084 -0.00063 2.90053 A29 0.45712 0.00000 0.00062 -0.00080 -0.00017 0.45695 A30 2.83135 -0.00001 0.00069 0.00084 0.00158 2.83293 A31 2.42121 -0.00001 -0.00008 0.00007 -0.00004 2.42117 A32 2.60556 0.00000 0.00105 0.00153 0.00260 2.60815 D1 3.14054 0.00000 0.00002 0.00001 0.00003 3.14056 D2 -0.00058 0.00000 -0.00002 0.00001 -0.00001 -0.00059 D3 -0.00041 0.00000 0.00001 0.00001 0.00002 -0.00039 D4 -3.14152 0.00000 -0.00003 0.00001 -0.00002 -3.14154 D5 -0.00222 0.00000 -0.00014 0.00001 -0.00012 -0.00235 D6 3.14009 0.00000 -0.00015 0.00000 -0.00014 3.13995 D7 3.13875 0.00000 -0.00014 0.00002 -0.00012 3.13863 D8 -0.00212 0.00000 -0.00014 0.00001 -0.00013 -0.00225 D9 0.00535 0.00000 0.00034 -0.00004 0.00029 0.00564 D10 -3.13640 0.00000 0.00036 -0.00005 0.00031 -3.13609 D11 -3.13579 0.00000 0.00030 -0.00004 0.00025 -3.13554 D12 0.00565 0.00000 0.00032 -0.00005 0.00027 0.00592 D13 -3.14044 0.00000 -0.00001 -0.00001 -0.00002 -3.14046 D14 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00039 D15 -0.00010 0.00000 -0.00003 0.00000 -0.00004 -0.00013 D16 3.14074 0.00000 -0.00003 0.00000 -0.00002 3.14072 D17 0.00488 0.00000 0.00035 -0.00003 0.00032 0.00519 D18 -3.13529 0.00000 0.00038 -0.00008 0.00030 -3.13498 D19 -3.13791 0.00000 0.00032 -0.00002 0.00030 -3.13760 D20 0.00511 0.00000 0.00036 -0.00007 0.00029 0.00540 D21 -0.00723 0.00000 -0.00048 0.00005 -0.00043 -0.00766 D22 3.13290 0.00000 -0.00052 0.00010 -0.00041 3.13248 D23 3.13452 0.00000 -0.00050 0.00005 -0.00045 3.13407 D24 -0.00854 0.00000 -0.00054 0.00010 -0.00044 -0.00898 D25 3.14108 0.00000 -0.00011 0.00002 -0.00009 3.14099 D26 -0.00349 0.00000 -0.00006 0.00008 0.00003 -0.00346 D27 2.78707 0.00000 -0.00061 0.00134 0.00073 2.78780 D28 -0.00068 0.00000 -0.00008 0.00002 -0.00006 -0.00074 D29 3.13794 0.00000 -0.00003 0.00008 0.00005 3.13800 D30 -0.35468 0.00000 -0.00059 0.00134 0.00076 -0.35393 D31 3.14060 0.00000 -0.00002 0.00003 0.00001 3.14061 D32 0.00155 0.00000 -0.00001 -0.00001 -0.00002 0.00152 D33 0.00051 0.00000 0.00002 -0.00002 0.00000 0.00051 D34 -3.13854 0.00000 0.00002 -0.00006 -0.00003 -3.13858 D35 1.01066 0.00000 -0.00055 -0.00426 -0.00480 1.00586 D36 0.30923 0.00000 0.00094 0.00679 0.00774 0.31697 D37 -0.46374 0.00000 0.00029 -0.00143 -0.00114 -0.46488 D38 -1.16518 0.00001 0.00177 0.00963 0.01140 -1.15377 D39 -2.43564 0.00000 -0.00098 -0.00319 -0.00416 -2.43980 D40 -3.13707 0.00000 0.00051 0.00787 0.00838 -3.12869 D41 1.29747 0.00000 -0.00100 0.00084 -0.00015 1.29731 D42 -1.84643 0.00000 -0.00100 0.00087 -0.00012 -1.84655 D43 1.03673 0.00000 0.00038 0.00219 0.00257 1.03929 D44 -1.87774 0.00000 -0.00099 -0.00488 -0.00585 -1.88360 D45 0.96057 0.00000 0.00037 0.00001 0.00035 0.96092 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008428 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-5.042944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222016 -1.345260 0.606378 2 6 0 -1.960788 -1.495019 1.054617 3 6 0 -2.659461 0.705734 -0.585158 4 6 0 -3.581531 -0.212967 -0.239023 5 1 0 -4.010563 -2.053038 0.854678 6 1 0 -1.677697 -2.335442 1.687779 7 1 0 -2.913340 1.557815 -1.215386 8 1 0 -4.615628 -0.146448 -0.571428 9 6 0 -0.890592 -0.538874 0.720633 10 6 0 -1.258757 0.619671 -0.136219 11 6 0 0.355858 -0.729230 1.183696 12 6 0 -0.372956 1.562106 -0.498700 13 1 0 1.180651 -0.056552 0.967587 14 1 0 0.639580 -1.560896 1.808026 15 1 0 0.670381 1.548950 -0.196247 16 1 0 -0.622807 2.409702 -1.116751 17 16 0 4.157657 1.053228 -0.485988 18 8 0 2.864725 1.125380 0.063359 19 8 0 5.054097 1.876344 -1.185443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346864 0.000000 3 C 2.437786 2.832017 0.000000 4 C 1.458095 2.438026 1.346861 0.000000 5 H 1.088305 2.133761 3.392554 2.183142 0.000000 6 H 2.129509 1.089654 3.921588 3.441228 2.493205 7 H 3.441213 3.921742 1.089809 2.129655 4.304337 8 H 2.183239 3.392764 2.133774 1.088244 2.456617 9 C 2.469585 1.473458 2.526467 2.875467 3.470573 10 C 2.875203 2.526431 1.473405 2.469642 3.962030 11 C 3.676135 2.443347 3.778904 4.218256 4.574533 12 C 4.217952 3.778891 2.443144 3.676040 5.304062 13 H 4.601600 3.456213 4.211717 4.915155 5.563040 14 H 4.049985 2.708113 4.663540 4.881096 4.772306 15 H 4.916443 4.213486 3.456893 4.602709 5.999166 16 H 4.881066 4.663892 2.708147 4.050043 5.939652 17 S 7.836171 6.804586 6.826689 7.845971 8.841159 18 O 6.591460 5.579844 5.577930 6.590662 7.615649 19 O 9.059989 8.098924 7.824937 8.935043 10.088121 6 7 8 9 10 6 H 0.000000 7 H 5.011250 0.000000 8 H 4.304318 2.493387 0.000000 9 C 2.186907 3.497969 3.962237 0.000000 10 C 3.497882 2.186860 3.470580 1.487269 0.000000 11 C 2.639955 4.655515 5.304316 1.343242 2.483686 12 C 4.655526 2.639547 4.574354 2.483714 1.343212 13 H 3.725879 4.912465 5.997792 2.140950 2.761590 14 H 2.446253 5.611650 5.939670 2.137376 3.484056 15 H 4.914421 3.725825 5.563904 2.763388 2.142134 16 H 5.612003 2.445809 4.772201 3.484508 2.137776 17 S 7.089408 7.126403 8.855340 5.429138 5.444984 18 O 5.937140 5.933652 7.614209 4.159826 4.159168 19 O 8.444620 7.973858 9.898095 6.693708 6.521674 11 12 13 14 15 11 C 0.000000 12 C 2.934594 0.000000 13 H 1.086040 2.680251 0.000000 14 H 1.077940 4.012400 1.806142 0.000000 15 H 2.682028 1.086371 2.047565 3.699892 0.000000 16 H 4.012822 1.078348 3.698559 5.090540 1.805701 17 S 4.518703 4.559120 3.493859 4.947020 3.534230 18 O 3.314988 3.314999 2.247375 3.900155 2.249879 19 O 5.871566 5.479349 4.834791 6.345347 4.505848 16 17 18 19 16 H 0.000000 17 S 5.009064 0.000000 18 O 3.899362 1.406649 0.000000 19 O 5.702318 1.403696 2.629982 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 -4.008529 -0.643109 -0.290458 2 6 0 -2.893061 -1.373515 -0.099982 3 6 0 -2.792605 1.456317 -0.052257 4 6 0 -3.956680 0.813879 -0.267286 5 1 0 -4.978031 -1.105361 -0.465945 6 1 0 -2.916661 -2.462827 -0.113651 7 1 0 -2.738337 2.544568 -0.031090 8 1 0 -4.890130 1.349405 -0.429019 9 6 0 -1.578790 -0.751287 0.137935 10 6 0 -1.527020 0.734773 0.168179 11 6 0 -0.489828 -1.517071 0.316919 12 6 0 -0.389551 1.414982 0.386578 13 1 0 0.501397 -1.110532 0.494913 14 1 0 -0.509484 -2.594720 0.301384 15 1 0 0.570239 0.934973 0.555682 16 1 0 -0.334054 2.491537 0.414548 17 16 0 3.816931 -0.246346 -0.188803 18 8 0 2.531052 -0.153180 0.373775 19 8 0 4.974017 0.538766 -0.311744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8802091 0.3012039 0.2761860 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 307.3957765426 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000009 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155965884395E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9995 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 -0.000001641 -0.000000517 -0.000000189 2 6 -0.000000569 -0.000002385 0.000002130 3 6 -0.000003708 -0.000000281 -0.000002335 4 6 0.000000117 0.000002008 -0.000000968 5 1 -0.000000008 0.000000045 0.000000004 6 1 0.000000814 0.000000189 -0.000000344 7 1 -0.000000437 -0.000000151 -0.000000117 8 1 0.000000152 0.000000056 -0.000000055 9 6 -0.000017927 0.000004595 -0.000005747 10 6 0.000008293 0.000015267 -0.000005298 11 6 0.000038319 -0.000006500 0.000013950 12 6 0.000003326 -0.000003157 -0.000000902 13 1 -0.000003669 0.000014265 -0.000007026 14 1 -0.000004736 -0.000002450 -0.000000917 15 1 -0.000022718 -0.000022424 0.000012121 16 1 0.000000681 0.000002648 -0.000002598 17 16 -0.000015339 -0.000011583 -0.000001205 18 8 0.000026498 0.000006551 -0.000010928 19 8 -0.000007448 0.000003821 0.000010425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038319 RMS 0.000009698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022941 RMS 0.000004451 Search for a local minimum. Step number 47 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 DE= -7.02D-08 DEPred=-5.04D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.89D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00023 0.00034 0.00085 0.00280 Eigenvalues --- 0.00372 0.00772 0.00955 0.01040 0.01396 Eigenvalues --- 0.01530 0.01718 0.01946 0.01994 0.02255 Eigenvalues --- 0.02288 0.02711 0.02835 0.03045 0.03136 Eigenvalues --- 0.03306 0.04425 0.05285 0.09129 0.10369 Eigenvalues --- 0.10882 0.11007 0.11021 0.12713 0.14135 Eigenvalues --- 0.14443 0.14629 0.16055 0.25031 0.26116 Eigenvalues --- 0.26174 0.26523 0.27327 0.27707 0.27815 Eigenvalues --- 0.27976 0.36218 0.38249 0.38917 0.41786 Eigenvalues --- 0.47707 0.56071 0.65776 0.71369 0.82955 Eigenvalues --- 0.91502 Eigenvalue 1 is 1.95D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.55198 0.48445 0.41012 -0.31255 0.25765 D35 D39 R15 D27 D30 1 -0.22307 -0.14873 0.12241 0.08649 0.08618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.13100522D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.94397 -0.79543 -0.29950 0.01598 0.13497 Iteration 1 RMS(Cart)= 0.00213278 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00000 0.00000 0.00001 0.00000 2.54521 R2 2.75540 0.00000 0.00000 0.00001 0.00001 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05915 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78443 0.00000 -0.00001 0.00000 -0.00001 2.78442 R6 2.54520 0.00000 -0.00001 0.00000 0.00000 2.54520 R7 2.05944 0.00000 -0.00001 0.00000 -0.00001 2.05944 R8 2.78433 0.00000 0.00000 -0.00001 -0.00001 2.78432 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81053 0.00000 0.00001 0.00000 0.00001 2.81055 R11 2.53836 0.00002 0.00000 0.00002 0.00002 2.53838 R12 2.53830 -0.00002 0.00000 -0.00001 -0.00002 2.53829 R13 2.05232 0.00001 0.00003 0.00000 0.00003 2.05235 R14 2.03701 0.00000 -0.00002 0.00000 -0.00002 2.03699 R15 8.53911 -0.00001 -0.00108 0.00210 0.00102 8.54013 R16 2.05294 -0.00001 0.00006 -0.00004 0.00002 2.05296 R17 2.03778 0.00000 -0.00001 0.00000 -0.00001 2.03777 R18 4.25165 0.00001 0.00047 0.00018 0.00065 4.25230 R19 2.65818 -0.00001 0.00001 -0.00003 -0.00001 2.65817 R20 2.65260 -0.00001 0.00000 -0.00001 -0.00001 2.65260 A1 2.10620 0.00000 0.00001 0.00000 0.00001 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04729 0.00000 -0.00001 0.00000 -0.00001 2.04728 A4 2.12048 0.00000 0.00002 0.00000 0.00002 2.12050 A5 2.13240 0.00000 -0.00002 0.00000 -0.00002 2.13239 A6 2.03030 0.00000 -0.00001 0.00000 0.00000 2.03030 A7 2.12051 0.00000 0.00001 0.00000 0.00002 2.12053 A8 2.13256 0.00000 -0.00002 -0.00001 -0.00002 2.13254 A9 2.03011 0.00000 0.00000 0.00000 0.00001 2.03012 A10 2.10586 0.00000 0.00001 0.00000 0.00001 2.10587 A11 2.04751 0.00000 -0.00001 0.00000 -0.00001 2.04751 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04461 0.00000 0.00001 -0.00001 0.00000 2.04461 A14 2.09888 0.00000 0.00005 0.00000 0.00005 2.09893 A15 2.13970 0.00000 -0.00006 0.00001 -0.00005 2.13965 A16 2.04471 0.00000 0.00000 0.00001 0.00002 2.04473 A17 2.09869 0.00000 0.00006 0.00003 0.00009 2.09878 A18 2.13978 0.00000 -0.00007 -0.00004 -0.00010 2.13968 A19 2.15119 0.00000 -0.00022 0.00012 -0.00010 2.15108 A20 2.15705 0.00000 0.00000 -0.00001 -0.00002 2.15703 A21 2.21110 0.00000 0.00066 0.00040 0.00106 2.21216 A22 1.97494 0.00001 0.00023 -0.00010 0.00012 1.97506 A23 0.29496 0.00000 0.00005 -0.00127 -0.00122 0.29375 A24 1.87225 0.00000 -0.00064 0.00002 -0.00062 1.87163 A25 2.15282 0.00001 -0.00007 -0.00010 -0.00016 2.15266 A26 2.15719 0.00000 0.00002 0.00005 0.00007 2.15726 A27 1.97317 0.00000 0.00004 0.00005 0.00009 1.97326 A28 2.90053 0.00001 -0.00099 0.00070 -0.00029 2.90025 A29 0.45695 0.00000 0.00003 -0.00106 -0.00103 0.45592 A30 2.83293 -0.00001 0.00119 0.00028 0.00148 2.83441 A31 2.42117 0.00000 0.00004 -0.00005 -0.00003 2.42114 A32 2.60815 0.00000 0.00206 0.00093 0.00299 2.61115 D1 3.14056 0.00000 0.00002 0.00000 0.00002 3.14059 D2 -0.00059 0.00000 -0.00001 -0.00001 -0.00002 -0.00061 D3 -0.00039 0.00000 0.00002 0.00000 0.00001 -0.00037 D4 -3.14154 0.00000 -0.00001 -0.00001 -0.00003 -3.14157 D5 -0.00235 0.00000 -0.00012 -0.00004 -0.00016 -0.00251 D6 3.13995 0.00000 -0.00014 -0.00003 -0.00017 3.13978 D7 3.13863 0.00000 -0.00012 -0.00004 -0.00016 3.13848 D8 -0.00225 0.00000 -0.00013 -0.00003 -0.00017 -0.00242 D9 0.00564 0.00000 0.00028 0.00010 0.00038 0.00602 D10 -3.13609 0.00000 0.00031 0.00013 0.00045 -3.13564 D11 -3.13554 0.00000 0.00025 0.00009 0.00034 -3.13520 D12 0.00592 0.00000 0.00028 0.00013 0.00041 0.00633 D13 -3.14046 0.00000 -0.00002 0.00001 -0.00001 -3.14047 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00013 0.00000 -0.00004 0.00000 -0.00004 -0.00018 D16 3.14072 0.00000 -0.00002 -0.00001 -0.00003 3.14068 D17 0.00519 0.00000 0.00031 0.00009 0.00040 0.00560 D18 -3.13498 0.00000 0.00028 0.00012 0.00040 -3.13458 D19 -3.13760 0.00000 0.00029 0.00008 0.00038 -3.13723 D20 0.00540 0.00000 0.00026 0.00011 0.00037 0.00578 D21 -0.00766 0.00000 -0.00042 -0.00014 -0.00055 -0.00821 D22 3.13248 0.00000 -0.00039 -0.00017 -0.00055 3.13193 D23 3.13407 0.00000 -0.00045 -0.00017 -0.00062 3.13345 D24 -0.00898 0.00000 -0.00042 -0.00020 -0.00062 -0.00959 D25 3.14099 0.00000 -0.00007 -0.00001 -0.00007 3.14092 D26 -0.00346 0.00000 0.00006 -0.00003 0.00004 -0.00342 D27 2.78780 0.00000 0.00004 0.00159 0.00163 2.78943 D28 -0.00074 0.00000 -0.00003 0.00003 -0.00001 -0.00075 D29 3.13800 0.00000 0.00010 0.00001 0.00011 3.13810 D30 -0.35393 0.00000 0.00007 0.00162 0.00169 -0.35223 D31 3.14061 0.00000 0.00003 -0.00006 -0.00002 3.14059 D32 0.00152 0.00000 -0.00001 -0.00004 -0.00005 0.00147 D33 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00049 D34 -3.13858 0.00000 -0.00004 -0.00001 -0.00005 -3.13863 D35 1.00586 0.00000 -0.00299 -0.00358 -0.00657 0.99929 D36 0.31697 0.00000 0.00536 0.00664 0.01200 0.32897 D37 -0.46488 0.00000 0.00001 -0.00128 -0.00126 -0.46614 D38 -1.15377 0.00000 0.00837 0.00894 0.01731 -1.13646 D39 -2.43980 0.00000 -0.00295 -0.00220 -0.00515 -2.44495 D40 -3.12869 0.00000 0.00540 0.00802 0.01342 -3.11527 D41 1.29731 0.00000 0.00045 0.00056 0.00102 1.29833 D42 -1.84655 0.00001 0.00049 0.00055 0.00104 -1.84550 D43 1.03929 0.00000 0.00090 0.00301 0.00392 1.04321 D44 -1.88360 0.00000 -0.00407 -0.00467 -0.00875 -1.89235 D45 0.96092 0.00000 0.00018 -0.00059 -0.00040 0.96052 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.012661 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-6.602695D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222472 -1.344782 0.607733 2 6 0 -1.960988 -1.494684 1.055207 3 6 0 -2.660179 0.705533 -0.585111 4 6 0 -3.582230 -0.212826 -0.238021 5 1 0 -4.011060 -2.052198 0.856927 6 1 0 -1.677702 -2.334864 1.688601 7 1 0 -2.914228 1.557352 -1.215619 8 1 0 -4.616495 -0.146277 -0.569895 9 6 0 -0.890744 -0.539038 0.719975 10 6 0 -1.259267 0.619425 -0.136848 11 6 0 0.356110 -0.729729 1.181843 12 6 0 -0.373498 1.561688 -0.499818 13 1 0 1.180884 -0.057351 0.964636 14 1 0 0.640148 -1.561365 1.806047 15 1 0 0.669947 1.548280 -0.197718 16 1 0 -0.623419 2.409248 -1.117879 17 16 0 4.159262 1.053597 -0.485286 18 8 0 2.864683 1.123990 0.060379 19 8 0 5.058062 1.879206 -1.178743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.437794 2.832042 0.000000 4 C 1.458098 2.438036 1.346860 0.000000 5 H 1.088304 2.133760 3.392556 2.183139 0.000000 6 H 2.129519 1.089652 3.921612 3.441242 2.493219 7 H 3.441222 3.921765 1.089806 2.129661 4.304340 8 H 2.183237 3.392768 2.133772 1.088244 2.456605 9 C 2.469571 1.473453 2.526481 2.875460 3.470560 10 C 2.875184 2.526433 1.473400 2.469622 3.962010 11 C 3.676158 2.443386 3.778902 4.218261 4.574567 12 C 4.217925 3.778841 2.443193 3.676058 5.304036 13 H 4.601565 3.456225 4.211588 4.915059 5.563029 14 H 4.050025 2.708158 4.663542 4.881112 4.772367 15 H 4.916247 4.213226 3.456883 4.602622 5.998962 16 H 4.881143 4.663912 2.708298 4.050184 5.939737 17 S 7.838170 6.806197 6.829047 7.848290 8.843170 18 O 6.591501 5.579807 5.578160 6.590812 7.615675 19 O 9.063820 8.101897 7.829505 8.939586 10.092020 6 7 8 9 10 6 H 0.000000 7 H 5.011271 0.000000 8 H 4.304326 2.493397 0.000000 9 C 2.186900 3.497980 3.962228 0.000000 10 C 3.497882 2.186858 3.470563 1.487277 0.000000 11 C 2.640010 4.655499 5.304319 1.343253 2.483668 12 C 4.655453 2.639640 4.574395 2.483644 1.343203 13 H 3.725950 4.912303 5.997691 2.140916 2.761455 14 H 2.446329 5.611636 5.939687 2.137367 3.484030 15 H 4.914109 3.725925 5.563858 2.763116 2.142042 16 H 5.611991 2.446035 4.772385 3.484474 2.137800 17 S 7.090670 7.128913 8.857808 5.430626 5.447052 18 O 5.937006 5.933952 7.614384 4.159803 4.159381 19 O 8.446926 7.978869 9.903046 6.696366 6.525430 11 12 13 14 15 11 C 0.000000 12 C 2.934434 0.000000 13 H 1.086058 2.679928 0.000000 14 H 1.077928 4.012226 1.806219 0.000000 15 H 2.681605 1.086380 2.046992 3.699440 0.000000 16 H 4.012652 1.078340 3.698174 5.090355 1.805756 17 S 4.519241 4.561170 3.493883 4.946958 3.535919 18 O 3.314649 3.315300 2.246871 3.899621 2.250223 19 O 5.872586 5.483027 4.834960 6.345428 4.508600 16 17 18 19 16 H 0.000000 17 S 5.011187 0.000000 18 O 3.899619 1.406641 0.000000 19 O 5.706476 1.403693 2.629959 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 -4.009339 -0.644076 -0.288285 2 6 0 -2.893404 -1.373914 -0.098362 3 6 0 -2.794015 1.456018 -0.052843 4 6 0 -3.958024 0.812954 -0.266346 5 1 0 -4.978845 -1.106832 -0.462411 6 1 0 -2.916589 -2.463244 -0.111143 7 1 0 -2.740134 2.544304 -0.032620 8 1 0 -4.891818 1.347986 -0.427722 9 6 0 -1.579132 -0.750986 0.137679 10 6 0 -1.527990 0.735119 0.167141 11 6 0 -0.489556 -1.516147 0.315668 12 6 0 -0.390616 1.415811 0.384474 13 1 0 0.501666 -1.108916 0.492202 14 1 0 -0.508695 -2.593800 0.300591 15 1 0 0.569373 0.936047 0.553201 16 1 0 -0.335381 2.492387 0.411851 17 16 0 3.818095 -0.246138 -0.189073 18 8 0 2.530713 -0.151618 0.369814 19 8 0 4.977206 0.536820 -0.306506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8837981 0.3010229 0.2760165 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 307.3828096697 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 0.000012 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155966643268E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9995 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 -0.000002048 -0.000000348 0.000000154 2 6 0.000000926 -0.000001096 0.000001518 3 6 0.000000562 0.000001112 -0.000000291 4 6 -0.000001376 -0.000000258 -0.000000668 5 1 -0.000000193 -0.000000320 0.000000003 6 1 -0.000000286 -0.000000099 -0.000000265 7 1 -0.000000372 0.000000441 -0.000000042 8 1 -0.000000168 0.000000139 -0.000000082 9 6 -0.000011563 0.000003946 -0.000003190 10 6 0.000001789 0.000004219 -0.000002630 11 6 0.000021391 -0.000004733 0.000004017 12 6 0.000007498 0.000003132 -0.000000924 13 1 -0.000003230 0.000004688 -0.000001212 14 1 -0.000000195 -0.000001300 0.000002789 15 1 -0.000016675 -0.000013311 0.000003069 16 1 0.000000751 0.000002030 -0.000002032 17 16 -0.000014326 -0.000012285 -0.000002943 18 8 0.000021450 0.000008864 -0.000004868 19 8 -0.000003936 0.000005181 0.000007596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021450 RMS 0.000006363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015420 RMS 0.000002911 Search for a local minimum. Step number 48 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 DE= -7.59D-08 DEPred=-6.60D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.85D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00022 0.00031 0.00093 0.00250 Eigenvalues --- 0.00368 0.00772 0.00945 0.00998 0.01387 Eigenvalues --- 0.01508 0.01656 0.01948 0.01990 0.02255 Eigenvalues --- 0.02288 0.02603 0.02837 0.03044 0.03138 Eigenvalues --- 0.03266 0.04470 0.05249 0.09122 0.10371 Eigenvalues --- 0.10882 0.11010 0.11023 0.12741 0.14110 Eigenvalues --- 0.14447 0.14630 0.16057 0.24719 0.26119 Eigenvalues --- 0.26182 0.26612 0.27334 0.27699 0.27833 Eigenvalues --- 0.27976 0.36251 0.38258 0.38872 0.41786 Eigenvalues --- 0.47515 0.56307 0.65775 0.71334 0.83063 Eigenvalues --- 0.90021 Eigenvalue 1 is 1.92D-05 Eigenvector: D38 D40 D36 D44 D35 1 0.56051 0.48721 0.41203 -0.30793 -0.23206 D43 D39 R15 D30 D27 1 0.22386 -0.15688 0.12303 0.08803 0.08793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.67767068D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64786 -0.83529 0.07873 0.10696 0.00174 Iteration 1 RMS(Cart)= 0.00228121 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 -0.00001 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05944 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78432 0.00000 -0.00001 0.00000 -0.00001 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81055 0.00000 0.00002 0.00000 0.00002 2.81056 R11 2.53838 0.00002 0.00002 0.00000 0.00002 2.53840 R12 2.53829 0.00000 -0.00001 0.00001 0.00000 2.53829 R13 2.05235 0.00000 0.00002 -0.00001 0.00001 2.05236 R14 2.03699 0.00000 -0.00001 0.00001 0.00000 2.03699 R15 8.54013 -0.00001 0.00074 0.00247 0.00321 8.54334 R16 2.05296 -0.00001 -0.00001 0.00001 0.00000 2.05296 R17 2.03777 0.00000 -0.00001 0.00000 -0.00001 2.03775 R18 4.25230 0.00001 0.00056 -0.00098 -0.00042 4.25189 R19 2.65817 -0.00001 -0.00001 0.00000 -0.00001 2.65816 R20 2.65260 0.00000 0.00000 0.00001 0.00001 2.65261 A1 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04728 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00001 -0.00001 0.00000 2.12050 A5 2.13239 0.00000 -0.00001 0.00000 -0.00001 2.13238 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12053 0.00000 0.00001 0.00000 0.00001 2.12054 A8 2.13254 0.00000 -0.00001 0.00000 -0.00001 2.13253 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00001 0.00000 0.00000 2.10587 A11 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A14 2.09893 0.00000 0.00003 -0.00002 0.00001 2.09894 A15 2.13965 0.00000 -0.00003 0.00002 0.00000 2.13965 A16 2.04473 0.00000 0.00001 0.00001 0.00002 2.04474 A17 2.09878 0.00000 0.00006 0.00000 0.00006 2.09884 A18 2.13968 0.00000 -0.00007 -0.00001 -0.00008 2.13960 A19 2.15108 0.00000 -0.00005 -0.00002 -0.00007 2.15102 A20 2.15703 0.00000 -0.00001 0.00001 0.00000 2.15703 A21 2.21216 0.00000 0.00039 0.00019 0.00058 2.21274 A22 1.97506 0.00000 0.00006 0.00002 0.00007 1.97514 A23 0.29375 0.00000 -0.00058 -0.00108 -0.00165 0.29209 A24 1.87163 0.00000 -0.00018 0.00015 -0.00003 1.87160 A25 2.15266 0.00000 -0.00014 -0.00003 -0.00017 2.15249 A26 2.15726 0.00000 0.00006 0.00001 0.00007 2.15733 A27 1.97326 0.00000 0.00008 0.00002 0.00010 1.97336 A28 2.90025 0.00000 -0.00032 0.00148 0.00116 2.90141 A29 0.45592 0.00000 -0.00047 -0.00080 -0.00127 0.45465 A30 2.83441 0.00000 0.00041 0.00047 0.00087 2.83528 A31 2.42114 0.00000 -0.00005 0.00006 0.00001 2.42115 A32 2.61115 0.00000 0.00111 0.00086 0.00196 2.61310 D1 3.14059 0.00000 0.00001 0.00001 0.00002 3.14060 D2 -0.00061 0.00000 -0.00002 0.00002 0.00000 -0.00061 D3 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00036 D4 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14157 D5 -0.00251 0.00000 -0.00013 0.00010 -0.00003 -0.00254 D6 3.13978 0.00000 -0.00013 0.00009 -0.00004 3.13974 D7 3.13848 0.00000 -0.00012 0.00010 -0.00003 3.13845 D8 -0.00242 0.00000 -0.00013 0.00010 -0.00003 -0.00245 D9 0.00602 0.00000 0.00030 -0.00023 0.00007 0.00609 D10 -3.13564 0.00000 0.00035 -0.00024 0.00011 -3.13553 D11 -3.13520 0.00000 0.00027 -0.00022 0.00005 -3.13514 D12 0.00633 0.00000 0.00033 -0.00023 0.00010 0.00643 D13 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00018 0.00000 -0.00003 0.00002 -0.00001 -0.00019 D16 3.14068 0.00000 -0.00003 0.00002 -0.00001 3.14068 D17 0.00560 0.00000 0.00031 -0.00023 0.00008 0.00568 D18 -3.13458 0.00000 0.00031 -0.00026 0.00005 -3.13453 D19 -3.13723 0.00000 0.00028 -0.00021 0.00007 -3.13716 D20 0.00578 0.00000 0.00029 -0.00025 0.00004 0.00582 D21 -0.00821 0.00000 -0.00043 0.00032 -0.00010 -0.00832 D22 3.13193 0.00000 -0.00043 0.00036 -0.00007 3.13186 D23 3.13345 0.00000 -0.00048 0.00033 -0.00015 3.13330 D24 -0.00959 0.00000 -0.00049 0.00037 -0.00012 -0.00972 D25 3.14092 0.00000 -0.00002 0.00007 0.00005 3.14097 D26 -0.00342 0.00000 0.00000 0.00004 0.00005 -0.00337 D27 2.78943 0.00000 0.00077 0.00146 0.00223 2.79166 D28 -0.00075 0.00000 0.00004 0.00006 0.00010 -0.00065 D29 3.13810 0.00000 0.00006 0.00004 0.00010 3.13820 D30 -0.35223 0.00000 0.00083 0.00145 0.00228 -0.34996 D31 3.14059 0.00000 -0.00005 0.00001 -0.00003 3.14055 D32 0.00147 0.00000 -0.00005 0.00000 -0.00005 0.00142 D33 0.00049 0.00000 -0.00004 -0.00003 -0.00007 0.00042 D34 -3.13863 0.00000 -0.00004 -0.00004 -0.00008 -3.13871 D35 0.99929 0.00000 -0.00234 -0.00366 -0.00600 0.99329 D36 0.32897 0.00000 0.00476 0.00540 0.01015 0.33912 D37 -0.46614 0.00000 -0.00020 -0.00176 -0.00196 -0.46810 D38 -1.13646 0.00000 0.00690 0.00729 0.01420 -1.12227 D39 -2.44495 0.00000 -0.00166 -0.00246 -0.00412 -2.44907 D40 -3.11527 0.00000 0.00544 0.00660 0.01203 -3.10324 D41 1.29833 0.00000 0.00148 0.00061 0.00209 1.30042 D42 -1.84550 0.00000 0.00148 0.00062 0.00210 -1.84340 D43 1.04321 0.00000 0.00058 0.00206 0.00264 1.04586 D44 -1.89235 0.00000 -0.00326 -0.00375 -0.00701 -1.89936 D45 0.96052 0.00000 -0.00020 0.00006 -0.00013 0.96039 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011470 0.001800 NO RMS Displacement 0.002284 0.001200 NO Predicted change in Energy=-3.801702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223245 -1.344031 0.609183 2 6 0 -1.961517 -1.494477 1.055788 3 6 0 -2.660673 0.705469 -0.584933 4 6 0 -3.582983 -0.212232 -0.236790 5 1 0 -4.012055 -2.050888 0.859260 6 1 0 -1.678245 -2.334556 1.689320 7 1 0 -2.914694 1.557164 -1.215619 8 1 0 -4.617448 -0.145252 -0.567951 9 6 0 -0.890971 -0.539593 0.719354 10 6 0 -1.259499 0.618767 -0.137624 11 6 0 0.356161 -0.730862 1.180266 12 6 0 -0.373413 1.560370 -0.501534 13 1 0 1.181103 -0.058979 0.962145 14 1 0 0.640226 -1.562473 1.804490 15 1 0 0.670190 1.546314 -0.200012 16 1 0 -0.623162 2.407848 -1.119764 17 16 0 4.160969 1.055438 -0.484508 18 8 0 2.864934 1.123189 0.058015 19 8 0 5.061135 1.883991 -1.172674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346866 0.000000 3 C 2.437796 2.832056 0.000000 4 C 1.458098 2.438044 1.346860 0.000000 5 H 1.088305 2.133758 3.392555 2.183136 0.000000 6 H 2.129521 1.089651 3.921625 3.441247 2.493218 7 H 3.441226 3.921778 1.089805 2.129666 4.304342 8 H 2.183235 3.392772 2.133772 1.088243 2.456599 9 C 2.469567 1.473451 2.526497 2.875466 3.470555 10 C 2.875169 2.526432 1.473395 2.469609 3.961995 11 C 3.676175 2.443406 3.778924 4.218279 4.574585 12 C 4.217912 3.778812 2.443230 3.676078 5.304024 13 H 4.601546 3.456223 4.211541 4.915022 5.563019 14 H 4.050048 2.708181 4.663565 4.881134 4.772393 15 H 4.916068 4.212994 3.456854 4.602534 5.998778 16 H 4.881218 4.663942 2.708430 4.050309 5.939820 17 S 7.840933 6.808774 6.831352 7.850932 8.846090 18 O 6.592184 5.580533 5.578549 6.591350 7.616413 19 O 9.067860 8.105413 7.833306 8.943758 10.096277 6 7 8 9 10 6 H 0.000000 7 H 5.011282 0.000000 8 H 4.304327 2.493405 0.000000 9 C 2.186899 3.497993 3.962233 0.000000 10 C 3.497884 2.186853 3.470552 1.487287 0.000000 11 C 2.640034 4.655515 5.304337 1.343266 2.483685 12 C 4.655414 2.639703 4.574429 2.483602 1.343204 13 H 3.725977 4.912242 5.997652 2.140894 2.761407 14 H 2.446362 5.611653 5.939708 2.137375 3.484046 15 H 4.913845 3.725985 5.563803 2.762872 2.141947 16 H 5.612001 2.446215 4.772541 3.484463 2.137834 17 S 7.093237 7.131006 8.860544 5.432818 5.449081 18 O 5.937814 5.934187 7.614908 4.160413 4.159767 19 O 8.450230 7.982638 9.907497 6.699335 6.528594 11 12 13 14 15 11 C 0.000000 12 C 2.934362 0.000000 13 H 1.086063 2.679771 0.000000 14 H 1.077926 4.012152 1.806263 0.000000 15 H 2.681289 1.086380 2.046608 3.699119 0.000000 16 H 4.012570 1.078332 3.697966 5.090271 1.805809 17 S 4.520941 4.562441 3.494901 4.948596 3.536585 18 O 3.315252 3.315285 2.247278 3.900292 2.250003 19 O 5.874569 5.485387 4.836035 6.347129 4.510044 16 17 18 19 16 H 0.000000 17 S 5.012033 0.000000 18 O 3.899273 1.406637 0.000000 19 O 5.708630 1.403699 2.629964 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 -4.010625 -0.644174 -0.285842 2 6 0 -2.894457 -1.373962 -0.097086 3 6 0 -2.794967 1.456000 -0.052837 4 6 0 -3.959258 0.812864 -0.264576 5 1 0 -4.980368 -1.106983 -0.458505 6 1 0 -2.917681 -2.463296 -0.109400 7 1 0 -2.741035 2.544292 -0.033138 8 1 0 -4.893251 1.347842 -0.424979 9 6 0 -1.579866 -0.750964 0.136967 10 6 0 -1.528686 0.735162 0.165832 11 6 0 -0.490027 -1.516062 0.313712 12 6 0 -0.390986 1.415844 0.381484 13 1 0 0.501399 -1.108695 0.488807 14 1 0 -0.509171 -2.593718 0.298957 15 1 0 0.569091 0.935901 0.549197 16 1 0 -0.335550 2.492415 0.408363 17 16 0 3.819589 -0.245898 -0.189078 18 8 0 2.530667 -0.150943 0.366162 19 8 0 4.980130 0.535738 -0.301157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8874395 0.3008234 0.2758237 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 307.3666523146 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000010 0.000009 Ang= 0.01 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) = -0.155967062200E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9995 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 -0.000001784 -0.000001031 0.000000543 2 6 0.000001151 -0.000000265 0.000000185 3 6 0.000002302 0.000001675 0.000000567 4 6 -0.000001631 -0.000000547 -0.000000612 5 1 -0.000000172 -0.000000296 0.000000072 6 1 -0.000000323 -0.000000252 0.000000140 7 1 -0.000000282 0.000000532 -0.000000110 8 1 -0.000000287 0.000000168 -0.000000099 9 6 -0.000004939 0.000001265 -0.000001780 10 6 0.000003353 -0.000000244 -0.000000425 11 6 0.000005441 0.000001867 -0.000000799 12 6 0.000002808 -0.000002651 0.000002929 13 1 -0.000000673 -0.000000776 -0.000001096 14 1 0.000001006 0.000001249 0.000002361 15 1 -0.000007863 -0.000002502 -0.000003569 16 1 0.000000294 0.000001280 -0.000000406 17 16 -0.000008915 -0.000008571 -0.000006684 18 8 0.000019116 0.000008146 -0.000001652 19 8 -0.000008599 0.000000952 0.000010435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019116 RMS 0.000004241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015063 RMS 0.000002368 Search for a local minimum. Step number 49 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 DE= -4.19D-08 DEPred=-3.80D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.45D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00022 0.00032 0.00085 0.00251 Eigenvalues --- 0.00365 0.00772 0.00947 0.01002 0.01366 Eigenvalues --- 0.01449 0.01578 0.01949 0.01989 0.02254 Eigenvalues --- 0.02288 0.02435 0.02838 0.03044 0.03142 Eigenvalues --- 0.03335 0.04488 0.05270 0.09123 0.10371 Eigenvalues --- 0.10882 0.11011 0.11023 0.12770 0.14130 Eigenvalues --- 0.14443 0.14631 0.16059 0.24274 0.26115 Eigenvalues --- 0.26186 0.26603 0.27343 0.27685 0.27837 Eigenvalues --- 0.27976 0.36379 0.38268 0.38835 0.41782 Eigenvalues --- 0.46835 0.56167 0.65765 0.71328 0.82817 Eigenvalues --- 0.90580 Eigenvalue 1 is 1.77D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.55835 0.49060 0.41525 -0.30631 0.23150 D35 D39 R15 D30 D27 1 -0.22570 -0.15035 0.12107 0.08774 0.08768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.02254729D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51324 -0.30485 -0.41715 0.27887 -0.07010 Iteration 1 RMS(Cart)= 0.00233807 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 -0.00001 0.00000 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81056 0.00000 0.00000 0.00000 0.00000 2.81057 R11 2.53840 0.00000 0.00001 0.00001 0.00001 2.53842 R12 2.53829 0.00000 0.00000 -0.00001 -0.00001 2.53828 R13 2.05236 0.00000 0.00001 -0.00001 0.00000 2.05236 R14 2.03699 0.00000 0.00000 0.00000 0.00000 2.03699 R15 8.54334 0.00000 0.00189 0.00121 0.00310 8.54644 R16 2.05296 0.00000 0.00000 -0.00002 -0.00003 2.05294 R17 2.03775 0.00000 -0.00001 0.00000 0.00000 2.03775 R18 4.25189 0.00000 -0.00019 0.00008 -0.00010 4.25179 R19 2.65816 -0.00002 -0.00001 -0.00001 -0.00002 2.65814 R20 2.65261 -0.00001 0.00000 -0.00001 0.00000 2.65260 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13238 0.00000 -0.00001 0.00001 0.00000 2.13238 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00001 -0.00001 0.00000 2.12054 A8 2.13253 0.00000 -0.00001 0.00001 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04459 0.00000 0.00000 0.00000 -0.00001 2.04459 A14 2.09894 0.00000 0.00002 -0.00002 0.00000 2.09894 A15 2.13965 0.00000 -0.00002 0.00003 0.00001 2.13965 A16 2.04474 0.00000 0.00001 0.00000 0.00001 2.04475 A17 2.09884 0.00000 0.00005 -0.00003 0.00002 2.09886 A18 2.13960 0.00000 -0.00006 0.00003 -0.00003 2.13958 A19 2.15102 0.00000 -0.00001 0.00009 0.00009 2.15111 A20 2.15703 0.00000 0.00001 -0.00004 -0.00003 2.15700 A21 2.21274 0.00000 0.00047 0.00010 0.00056 2.21330 A22 1.97514 0.00000 0.00000 -0.00006 -0.00006 1.97507 A23 0.29209 0.00000 -0.00106 -0.00077 -0.00183 0.29026 A24 1.87160 0.00000 -0.00013 0.00017 0.00004 1.87164 A25 2.15249 0.00000 -0.00011 0.00002 -0.00008 2.15241 A26 2.15733 0.00000 0.00005 -0.00001 0.00004 2.15737 A27 1.97336 0.00000 0.00006 -0.00002 0.00004 1.97340 A28 2.90141 0.00000 0.00083 0.00030 0.00113 2.90254 A29 0.45465 0.00000 -0.00094 -0.00068 -0.00160 0.45304 A30 2.83528 -0.00001 0.00059 -0.00016 0.00041 2.83569 A31 2.42115 -0.00001 0.00004 -0.00014 -0.00008 2.42107 A32 2.61310 0.00000 0.00131 0.00018 0.00147 2.61458 D1 3.14060 0.00000 0.00001 0.00000 0.00000 3.14060 D2 -0.00061 0.00000 0.00000 -0.00001 -0.00001 -0.00062 D3 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D4 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 -0.00254 0.00000 0.00000 -0.00003 -0.00003 -0.00257 D6 3.13974 0.00000 0.00000 -0.00003 -0.00003 3.13972 D7 3.13845 0.00000 0.00001 -0.00003 -0.00002 3.13843 D8 -0.00245 0.00000 0.00001 -0.00003 -0.00002 -0.00247 D9 0.00609 0.00000 -0.00001 0.00008 0.00007 0.00615 D10 -3.13553 0.00000 0.00001 0.00007 0.00008 -3.13545 D11 -3.13514 0.00000 -0.00002 0.00007 0.00006 -3.13509 D12 0.00643 0.00000 0.00001 0.00007 0.00007 0.00650 D13 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D16 3.14068 0.00000 0.00000 -0.00001 0.00000 3.14067 D17 0.00568 0.00000 -0.00001 0.00007 0.00006 0.00574 D18 -3.13453 0.00000 -0.00003 0.00011 0.00009 -3.13445 D19 -3.13716 0.00000 -0.00001 0.00007 0.00006 -3.13710 D20 0.00582 0.00000 -0.00003 0.00011 0.00008 0.00590 D21 -0.00832 0.00000 0.00002 -0.00011 -0.00009 -0.00841 D22 3.13186 0.00000 0.00003 -0.00015 -0.00011 3.13174 D23 3.13330 0.00000 -0.00001 -0.00010 -0.00011 3.13319 D24 -0.00972 0.00000 0.00001 -0.00014 -0.00013 -0.00984 D25 3.14097 0.00000 0.00002 -0.00005 -0.00003 3.14093 D26 -0.00337 0.00000 0.00004 -0.00005 -0.00002 -0.00339 D27 2.79166 0.00000 0.00142 0.00089 0.00231 2.79397 D28 -0.00065 0.00000 0.00004 -0.00006 -0.00002 -0.00067 D29 3.13820 0.00000 0.00006 -0.00006 0.00000 3.13820 D30 -0.34996 0.00000 0.00144 0.00088 0.00233 -0.34763 D31 3.14055 0.00000 -0.00001 -0.00002 -0.00003 3.14053 D32 0.00142 0.00000 -0.00002 -0.00001 -0.00003 0.00140 D33 0.00042 0.00000 -0.00003 0.00002 0.00000 0.00042 D34 -3.13871 0.00000 -0.00004 0.00003 -0.00001 -3.13871 D35 0.99329 0.00000 -0.00410 -0.00164 -0.00574 0.98755 D36 0.33912 0.00000 0.00709 0.00368 0.01078 0.34990 D37 -0.46810 0.00000 -0.00129 -0.00078 -0.00207 -0.47017 D38 -1.12227 0.00000 0.00990 0.00454 0.01444 -1.10782 D39 -2.44907 0.00000 -0.00290 -0.00085 -0.00375 -2.45282 D40 -3.10324 0.00000 0.00830 0.00447 0.01277 -3.09047 D41 1.30042 0.00000 0.00081 -0.00062 0.00019 1.30061 D42 -1.84340 0.00000 0.00082 -0.00063 0.00019 -1.84321 D43 1.04586 0.00000 0.00258 0.00286 0.00544 1.05129 D44 -1.89936 0.00000 -0.00504 -0.00262 -0.00766 -1.90702 D45 0.96039 0.00000 -0.00030 -0.00071 -0.00101 0.95938 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.011648 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-2.674558D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224010 -1.343228 0.610671 2 6 0 -1.962028 -1.494238 1.056375 3 6 0 -2.661122 0.705413 -0.584773 4 6 0 -3.583713 -0.211590 -0.235535 5 1 0 -4.013054 -2.049497 0.861668 6 1 0 -1.678781 -2.334207 1.690063 7 1 0 -2.915110 1.556980 -1.215644 8 1 0 -4.618386 -0.144145 -0.565951 9 6 0 -0.891160 -0.540160 0.718684 10 6 0 -1.259669 0.618081 -0.138467 11 6 0 0.356237 -0.732030 1.178651 12 6 0 -0.373302 1.559034 -0.503358 13 1 0 1.181487 -0.060823 0.959615 14 1 0 0.640261 -1.563575 1.802983 15 1 0 0.670481 1.544419 -0.202531 16 1 0 -0.622965 2.406433 -1.121726 17 16 0 4.162661 1.057252 -0.483680 18 8 0 2.865237 1.121877 0.055875 19 8 0 5.063747 1.889210 -1.166509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.437798 2.832060 0.000000 4 C 1.458100 2.438048 1.346862 0.000000 5 H 1.088304 2.133759 3.392557 2.183138 0.000000 6 H 2.129521 1.089651 3.921628 3.441250 2.493217 7 H 3.441229 3.921781 1.089805 2.129667 4.304345 8 H 2.183237 3.392775 2.133773 1.088243 2.456600 9 C 2.469570 1.473452 2.526503 2.875471 3.470557 10 C 2.875165 2.526430 1.473393 2.469606 3.961991 11 C 3.676185 2.443413 3.778937 4.218292 4.574593 12 C 4.217905 3.778795 2.443239 3.676082 5.304016 13 H 4.601600 3.456259 4.211638 4.915103 5.563063 14 H 4.050030 2.708162 4.663562 4.881124 4.772372 15 H 4.915980 4.212883 3.456821 4.602479 5.998687 16 H 4.881250 4.663953 2.708482 4.050359 5.939855 17 S 7.843648 6.811291 6.833595 7.853524 8.848964 18 O 6.592683 5.580999 5.578935 6.591814 7.616942 19 O 9.071600 8.108665 7.836669 8.947549 10.100259 6 7 8 9 10 6 H 0.000000 7 H 5.011286 0.000000 8 H 4.304329 2.493407 0.000000 9 C 2.186900 3.497998 3.962238 0.000000 10 C 3.497883 2.186853 3.470549 1.487289 0.000000 11 C 2.640040 4.655527 5.304349 1.343274 2.483698 12 C 4.655395 2.639724 4.574437 2.483581 1.343199 13 H 3.725984 4.912346 5.997734 2.140952 2.761510 14 H 2.446340 5.611651 5.939696 2.137366 3.484047 15 H 4.913724 3.725992 5.563760 2.762756 2.141888 16 H 5.612004 2.446287 4.772602 3.484458 2.137848 17 S 7.095745 7.133045 8.863233 5.434933 5.451028 18 O 5.938282 5.934517 7.615385 4.160793 4.160100 19 O 8.453339 7.985921 9.911553 6.701992 6.531326 11 12 13 14 15 11 C 0.000000 12 C 2.934341 0.000000 13 H 1.086063 2.679850 0.000000 14 H 1.077927 4.012132 1.806228 0.000000 15 H 2.681163 1.086367 2.046585 3.699003 0.000000 16 H 4.012546 1.078331 3.698024 5.090249 1.805821 17 S 4.522580 4.563675 3.495796 4.950239 3.537188 18 O 3.315521 3.315416 2.247341 3.900584 2.249949 19 O 5.876336 5.487284 4.836835 6.348767 4.510978 16 17 18 19 16 H 0.000000 17 S 5.012944 0.000000 18 O 3.899280 1.406628 0.000000 19 O 5.710360 1.403697 2.629918 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 -4.011872 -0.644236 -0.283312 2 6 0 -2.895464 -1.373978 -0.095794 3 6 0 -2.795846 1.456003 -0.052787 4 6 0 -3.960439 0.812811 -0.262701 5 1 0 -4.981862 -1.107088 -0.454461 6 1 0 -2.918735 -2.463316 -0.107642 7 1 0 -2.741857 2.544300 -0.033597 8 1 0 -4.894632 1.347749 -0.422061 9 6 0 -1.580533 -0.750922 0.136196 10 6 0 -1.529296 0.735215 0.164472 11 6 0 -0.490452 -1.515983 0.311661 12 6 0 -0.391294 1.415922 0.378418 13 1 0 0.501267 -1.108662 0.485199 14 1 0 -0.509666 -2.593643 0.297304 15 1 0 0.568931 0.935928 0.545052 16 1 0 -0.335741 2.492496 0.404854 17 16 0 3.821078 -0.245687 -0.189131 18 8 0 2.530539 -0.150800 0.362330 19 8 0 4.982738 0.535079 -0.295514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8909790 0.3006400 0.2756418 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 307.3522439238 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000009 0.000008 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) = -0.155967333569E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9995 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 -0.000000243 0.000000103 0.000000043 2 6 0.000000575 0.000000639 0.000000009 3 6 0.000001308 0.000000552 0.000000530 4 6 -0.000000572 -0.000000755 0.000000011 5 1 -0.000000066 -0.000000163 0.000000044 6 1 -0.000000226 -0.000000334 0.000000049 7 1 0.000000004 0.000000208 0.000000034 8 1 -0.000000112 0.000000036 -0.000000012 9 6 0.000004743 0.000002304 -0.000000840 10 6 -0.000000661 -0.000004163 0.000002136 11 6 -0.000002065 -0.000001466 0.000000803 12 6 0.000000404 -0.000000558 0.000001785 13 1 -0.000007166 0.000002354 -0.000005961 14 1 0.000000718 -0.000000816 0.000002649 15 1 0.000002482 0.000001698 -0.000004899 16 1 -0.000000166 -0.000000229 0.000000224 17 16 -0.000004840 -0.000008469 -0.000008388 18 8 0.000009140 0.000006839 0.000004849 19 8 -0.000003257 0.000002219 0.000006935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009140 RMS 0.000003197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008507 RMS 0.000001498 Search for a local minimum. Step number 50 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 DE= -2.71D-08 DEPred=-2.67D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.57D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00022 0.00033 0.00084 0.00249 Eigenvalues --- 0.00367 0.00772 0.00935 0.00989 0.01279 Eigenvalues --- 0.01411 0.01553 0.01947 0.01990 0.02254 Eigenvalues --- 0.02288 0.02436 0.02840 0.03045 0.03148 Eigenvalues --- 0.03332 0.04587 0.05279 0.09140 0.10370 Eigenvalues --- 0.10883 0.11010 0.11023 0.12802 0.14146 Eigenvalues --- 0.14441 0.14631 0.16059 0.24248 0.26113 Eigenvalues --- 0.26189 0.26669 0.27343 0.27683 0.27828 Eigenvalues --- 0.27976 0.36438 0.38280 0.38813 0.41785 Eigenvalues --- 0.46112 0.55343 0.65762 0.71296 0.82777 Eigenvalues --- 0.92390 Eigenvalue 1 is 1.64D-05 Eigenvector: D38 D40 D36 D44 D35 1 0.56028 0.48561 0.41407 -0.30271 -0.23552 D43 D39 R15 D37 D27 1 0.22707 -0.16398 0.11599 -0.08932 0.08441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.86150294D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.79408 -0.48286 -0.67240 0.70896 -0.34778 Iteration 1 RMS(Cart)= 0.00257350 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81057 0.00000 0.00001 -0.00001 0.00000 2.81057 R11 2.53842 -0.00001 0.00001 -0.00001 0.00000 2.53842 R12 2.53828 0.00000 0.00000 0.00000 0.00000 2.53828 R13 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R14 2.03699 0.00000 0.00000 0.00000 0.00000 2.03699 R15 8.54644 0.00000 0.00300 0.00023 0.00323 8.54967 R16 2.05294 0.00000 0.00000 0.00001 0.00000 2.05294 R17 2.03775 0.00000 -0.00001 0.00000 0.00000 2.03775 R18 4.25179 0.00000 -0.00042 -0.00022 -0.00064 4.25115 R19 2.65814 -0.00001 -0.00001 0.00000 0.00000 2.65814 R20 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13238 0.00000 0.00000 0.00000 0.00000 2.13239 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04459 0.00000 -0.00001 0.00000 0.00000 2.04458 A14 2.09894 0.00000 -0.00002 0.00001 -0.00001 2.09894 A15 2.13965 0.00000 0.00002 -0.00001 0.00001 2.13966 A16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 A17 2.09886 0.00000 0.00000 0.00000 0.00000 2.09886 A18 2.13958 0.00000 -0.00001 0.00000 -0.00001 2.13957 A19 2.15111 0.00000 0.00002 -0.00002 0.00001 2.15111 A20 2.15700 0.00000 -0.00003 0.00004 0.00001 2.15701 A21 2.21330 0.00000 0.00049 0.00010 0.00058 2.21388 A22 1.97507 0.00000 0.00001 -0.00002 -0.00001 1.97506 A23 0.29026 0.00000 -0.00171 -0.00008 -0.00179 0.28847 A24 1.87164 0.00000 0.00008 -0.00011 -0.00002 1.87162 A25 2.15241 0.00000 -0.00005 0.00002 -0.00002 2.15239 A26 2.15737 0.00000 0.00002 -0.00001 0.00001 2.15737 A27 1.97340 0.00000 0.00003 -0.00001 0.00002 1.97342 A28 2.90254 0.00000 0.00114 0.00054 0.00168 2.90422 A29 0.45304 0.00000 -0.00136 -0.00027 -0.00160 0.45144 A30 2.83569 0.00000 0.00061 0.00005 0.00062 2.83631 A31 2.42107 0.00000 -0.00006 0.00004 0.00001 2.42108 A32 2.61458 0.00000 0.00160 0.00006 0.00165 2.61622 D1 3.14060 0.00000 0.00001 -0.00001 0.00000 3.14061 D2 -0.00062 0.00000 0.00000 0.00001 0.00001 -0.00060 D3 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D4 -3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14157 D5 -0.00257 0.00000 -0.00002 0.00009 0.00007 -0.00250 D6 3.13972 0.00000 -0.00002 0.00008 0.00007 3.13978 D7 3.13843 0.00000 -0.00001 0.00008 0.00007 3.13850 D8 -0.00247 0.00000 -0.00001 0.00008 0.00007 -0.00240 D9 0.00615 0.00000 0.00004 -0.00020 -0.00016 0.00599 D10 -3.13545 0.00000 0.00005 -0.00023 -0.00018 -3.13563 D11 -3.13509 0.00000 0.00003 -0.00018 -0.00016 -3.13524 D12 0.00650 0.00000 0.00004 -0.00021 -0.00017 0.00633 D13 -3.14047 0.00000 0.00000 0.00000 -0.00001 -3.14048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00019 0.00000 -0.00001 0.00002 0.00001 -0.00018 D16 3.14067 0.00000 0.00000 0.00002 0.00002 3.14069 D17 0.00574 0.00000 0.00004 -0.00021 -0.00017 0.00558 D18 -3.13445 0.00000 0.00004 -0.00023 -0.00019 -3.13463 D19 -3.13710 0.00000 0.00004 -0.00019 -0.00015 -3.13725 D20 0.00590 0.00000 0.00004 -0.00021 -0.00017 0.00573 D21 -0.00841 0.00000 -0.00005 0.00029 0.00023 -0.00818 D22 3.13174 0.00000 -0.00006 0.00032 0.00026 3.13200 D23 3.13319 0.00000 -0.00006 0.00031 0.00025 3.13344 D24 -0.00984 0.00000 -0.00007 0.00034 0.00027 -0.00957 D25 3.14093 0.00000 -0.00001 0.00003 0.00002 3.14095 D26 -0.00339 0.00000 0.00000 0.00006 0.00005 -0.00334 D27 2.79397 0.00000 0.00220 0.00016 0.00235 2.79632 D28 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 D29 3.13820 0.00000 0.00001 0.00003 0.00004 3.13823 D30 -0.34763 0.00000 0.00221 0.00013 0.00234 -0.34529 D31 3.14053 0.00000 -0.00002 0.00004 0.00002 3.14055 D32 0.00140 0.00000 -0.00003 0.00003 0.00001 0.00140 D33 0.00042 0.00000 -0.00001 0.00001 0.00000 0.00042 D34 -3.13871 0.00000 -0.00002 0.00000 -0.00002 -3.13873 D35 0.98755 0.00000 -0.00572 -0.00079 -0.00651 0.98104 D36 0.34990 0.00000 0.01008 0.00139 0.01146 0.36136 D37 -0.47017 0.00000 -0.00219 -0.00028 -0.00247 -0.47265 D38 -1.10782 0.00000 0.01360 0.00190 0.01550 -1.09232 D39 -2.45282 0.00000 -0.00384 -0.00068 -0.00453 -2.45735 D40 -3.09047 0.00000 0.01195 0.00149 0.01344 -3.07703 D41 1.30061 0.00000 0.00038 -0.00090 -0.00052 1.30009 D42 -1.84321 0.00000 0.00039 -0.00089 -0.00051 -1.84371 D43 1.05129 0.00000 0.00462 0.00167 0.00628 1.05757 D44 -1.90702 0.00000 -0.00714 -0.00107 -0.00822 -1.91524 D45 0.95938 0.00000 -0.00057 -0.00022 -0.00079 0.95859 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.013021 0.001800 NO RMS Displacement 0.002576 0.001200 NO Predicted change in Energy=-1.582808D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224797 -1.342422 0.612227 2 6 0 -1.962515 -1.494085 1.056858 3 6 0 -2.661668 0.705452 -0.584415 4 6 0 -3.584543 -0.210820 -0.234009 5 1 0 -4.014059 -2.048120 0.864141 6 1 0 -1.679233 -2.334038 1.690552 7 1 0 -2.915680 1.556980 -1.215328 8 1 0 -4.619480 -0.142795 -0.563475 9 6 0 -0.891349 -0.540775 0.717935 10 6 0 -1.259852 0.617321 -0.139412 11 6 0 0.356287 -0.733185 1.177031 12 6 0 -0.373147 1.557446 -0.505620 13 1 0 1.181764 -0.062555 0.957096 14 1 0 0.640316 -1.564655 1.801463 15 1 0 0.670916 1.542184 -0.205791 16 1 0 -0.622777 2.404725 -1.124163 17 16 0 4.164447 1.059262 -0.482559 18 8 0 2.865421 1.120685 0.053499 19 8 0 5.066759 1.894599 -1.159619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.437797 2.832058 0.000000 4 C 1.458100 2.438048 1.346862 0.000000 5 H 1.088304 2.133759 3.392556 2.183137 0.000000 6 H 2.129519 1.089650 3.921626 3.441249 2.493214 7 H 3.441228 3.921779 1.089804 2.129668 4.304344 8 H 2.183237 3.392776 2.133773 1.088242 2.456601 9 C 2.469573 1.473453 2.526505 2.875475 3.470559 10 C 2.875163 2.526427 1.473392 2.469606 3.961988 11 C 3.676185 2.443410 3.778945 4.218298 4.574590 12 C 4.217905 3.778792 2.443242 3.676085 5.304017 13 H 4.601605 3.456257 4.211658 4.915118 5.563064 14 H 4.050033 2.708163 4.663572 4.881132 4.772370 15 H 4.915962 4.212857 3.456818 4.602472 5.998669 16 H 4.881257 4.663954 2.708493 4.050372 5.939864 17 S 7.846500 6.813886 6.836037 7.856317 8.851970 18 O 6.593165 5.581462 5.579254 6.592238 7.617461 19 O 9.075662 8.112129 7.840505 8.951792 10.104548 6 7 8 9 10 6 H 0.000000 7 H 5.011284 0.000000 8 H 4.304327 2.493408 0.000000 9 C 2.186901 3.497999 3.962242 0.000000 10 C 3.497881 2.186852 3.470549 1.487288 0.000000 11 C 2.640033 4.655535 5.304355 1.343275 2.483706 12 C 4.655393 2.639727 4.574441 2.483576 1.343201 13 H 3.725976 4.912368 5.997750 2.140955 2.761530 14 H 2.446336 5.611661 5.939703 2.137373 3.484057 15 H 4.913697 3.725997 5.563756 2.762727 2.141878 16 H 5.612005 2.446301 4.772616 3.484455 2.137852 17 S 7.098274 7.135325 8.866163 5.437129 5.453079 18 O 5.938766 5.934763 7.615825 4.161160 4.160345 19 O 8.456551 7.989770 9.916128 6.704872 6.534391 11 12 13 14 15 11 C 0.000000 12 C 2.934345 0.000000 13 H 1.086060 2.679867 0.000000 14 H 1.077929 4.012139 1.806219 0.000000 15 H 2.681137 1.086369 2.046573 3.698980 0.000000 16 H 4.012548 1.078329 3.698037 5.090253 1.805831 17 S 4.524288 4.564918 3.496781 4.951888 3.537594 18 O 3.315858 3.315373 2.247498 3.900964 2.249611 19 O 5.878242 5.489442 4.837781 6.350421 4.511921 16 17 18 19 16 H 0.000000 17 S 5.013924 0.000000 18 O 3.899125 1.406626 0.000000 19 O 5.712470 1.403698 2.629922 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 -4.013176 -0.644382 -0.280623 2 6 0 -2.896467 -1.374033 -0.094551 3 6 0 -2.796871 1.455962 -0.052553 4 6 0 -3.961765 0.812672 -0.260490 5 1 0 -4.983400 -1.107316 -0.450215 6 1 0 -2.919719 -2.463375 -0.106067 7 1 0 -2.742890 2.544266 -0.033749 8 1 0 -4.896222 1.347533 -0.418556 9 6 0 -1.581217 -0.750870 0.135342 10 6 0 -1.529959 0.735278 0.162931 11 6 0 -0.490892 -1.515859 0.309613 12 6 0 -0.391610 1.416083 0.374717 13 1 0 0.501067 -1.108474 0.481612 14 1 0 -0.510112 -2.593526 0.295696 15 1 0 0.568885 0.936142 0.539954 16 1 0 -0.336014 2.492666 0.400612 17 16 0 3.822641 -0.245453 -0.189068 18 8 0 2.530342 -0.150321 0.358207 19 8 0 4.985644 0.534099 -0.289522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8949340 0.3004430 0.2754467 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 307.3370803358 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000010 0.000006 Ang= 0.01 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) = -0.155967498337E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9995 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 0.000000011 0.000000112 0.000000055 2 6 0.000000166 0.000000694 -0.000000180 3 6 0.000001279 0.000000324 0.000000600 4 6 -0.000000248 -0.000000635 0.000000114 5 1 -0.000000035 -0.000000100 0.000000032 6 1 -0.000000056 -0.000000325 0.000000103 7 1 0.000000044 0.000000118 0.000000046 8 1 -0.000000085 0.000000019 0.000000000 9 6 0.000005042 0.000000544 0.000000503 10 6 0.000001134 -0.000002466 0.000001696 11 6 -0.000001913 -0.000001722 0.000000766 12 6 -0.000001468 -0.000002427 0.000002530 13 1 -0.000007140 0.000003591 -0.000008303 14 1 -0.000000843 -0.000000166 0.000002115 15 1 0.000002768 0.000002665 -0.000005517 16 1 -0.000000261 -0.000000470 0.000000552 17 16 -0.000004187 -0.000007854 -0.000008563 18 8 0.000010421 0.000007151 0.000006274 19 8 -0.000004629 0.000000948 0.000007175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010421 RMS 0.000003430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008956 RMS 0.000001659 Search for a local minimum. Step number 51 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.65D-08 DEPred=-1.58D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.76D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00022 0.00032 0.00087 0.00245 Eigenvalues --- 0.00371 0.00772 0.00917 0.00976 0.01207 Eigenvalues --- 0.01406 0.01542 0.01946 0.01990 0.02254 Eigenvalues --- 0.02288 0.02415 0.02840 0.03044 0.03147 Eigenvalues --- 0.03304 0.04494 0.05262 0.09146 0.10368 Eigenvalues --- 0.10883 0.11009 0.11022 0.12835 0.14157 Eigenvalues --- 0.14440 0.14631 0.16056 0.24322 0.26113 Eigenvalues --- 0.26184 0.26627 0.27332 0.27685 0.27824 Eigenvalues --- 0.27976 0.36500 0.38285 0.38820 0.41792 Eigenvalues --- 0.45503 0.54606 0.65761 0.71308 0.82847 Eigenvalues --- 0.92349 Eigenvalue 1 is 1.59D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.56493 0.48872 0.41541 -0.30021 0.23364 D35 D39 R15 D27 D30 1 -0.22743 -0.15413 0.10952 0.08578 0.08569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-4.65216999D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25100 0.05219 -0.35839 0.14661 -0.09140 Iteration 1 RMS(Cart)= 0.00151959 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81057 0.00000 0.00000 0.00000 0.00000 2.81057 R11 2.53842 -0.00001 0.00001 0.00000 0.00001 2.53843 R12 2.53828 0.00000 0.00000 0.00000 0.00000 2.53828 R13 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R14 2.03699 0.00000 0.00000 0.00000 0.00000 2.03699 R15 8.54967 0.00000 0.00166 0.00005 0.00172 8.55138 R16 2.05294 0.00000 -0.00001 0.00000 0.00000 2.05294 R17 2.03775 0.00000 0.00000 0.00000 0.00000 2.03774 R18 4.25115 0.00000 -0.00011 0.00002 -0.00009 4.25106 R19 2.65814 -0.00001 -0.00001 0.00000 -0.00001 2.65813 R20 2.65260 -0.00001 0.00000 0.00000 0.00000 2.65260 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A14 2.09894 0.00000 0.00000 -0.00001 -0.00001 2.09893 A15 2.13966 0.00000 0.00000 0.00001 0.00001 2.13967 A16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04476 A17 2.09886 0.00000 0.00001 0.00000 0.00001 2.09887 A18 2.13957 0.00000 -0.00002 0.00001 -0.00001 2.13956 A19 2.15111 0.00000 0.00002 -0.00001 0.00001 2.15113 A20 2.15701 0.00000 -0.00001 -0.00001 -0.00002 2.15699 A21 2.21388 0.00000 0.00038 0.00003 0.00041 2.21429 A22 1.97506 0.00000 -0.00001 0.00002 0.00000 1.97506 A23 0.28847 0.00000 -0.00102 -0.00014 -0.00116 0.28731 A24 1.87162 0.00000 -0.00005 0.00002 -0.00003 1.87159 A25 2.15239 0.00000 -0.00003 0.00000 -0.00003 2.15236 A26 2.15737 0.00000 0.00002 0.00000 0.00001 2.15738 A27 1.97342 0.00000 0.00002 0.00000 0.00002 1.97344 A28 2.90422 0.00000 0.00067 0.00005 0.00072 2.90494 A29 0.45144 0.00000 -0.00091 -0.00003 -0.00092 0.45052 A30 2.83631 0.00000 0.00037 0.00003 0.00037 2.83668 A31 2.42108 0.00000 -0.00002 -0.00002 -0.00002 2.42107 A32 2.61622 0.00000 0.00103 0.00002 0.00103 2.61726 D1 3.14061 0.00000 0.00000 0.00000 0.00001 3.14061 D2 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00061 D3 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D4 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D5 -0.00250 0.00000 0.00000 -0.00002 -0.00002 -0.00252 D6 3.13978 0.00000 0.00000 -0.00002 -0.00002 3.13976 D7 3.13850 0.00000 0.00000 -0.00002 -0.00002 3.13848 D8 -0.00240 0.00000 0.00000 -0.00002 -0.00002 -0.00242 D9 0.00599 0.00000 0.00001 0.00004 0.00005 0.00604 D10 -3.13563 0.00000 0.00001 0.00005 0.00006 -3.13557 D11 -3.13524 0.00000 0.00001 0.00004 0.00004 -3.13520 D12 0.00633 0.00000 0.00001 0.00004 0.00005 0.00638 D13 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D16 3.14069 0.00000 0.00000 0.00000 0.00000 3.14068 D17 0.00558 0.00000 0.00001 0.00005 0.00006 0.00563 D18 -3.13463 0.00000 0.00001 0.00004 0.00006 -3.13458 D19 -3.13725 0.00000 0.00001 0.00004 0.00005 -3.13719 D20 0.00573 0.00000 0.00001 0.00004 0.00005 0.00578 D21 -0.00818 0.00000 -0.00001 -0.00006 -0.00008 -0.00825 D22 3.13200 0.00000 -0.00002 -0.00006 -0.00008 3.13192 D23 3.13344 0.00000 -0.00002 -0.00007 -0.00008 3.13335 D24 -0.00957 0.00000 -0.00002 -0.00006 -0.00009 -0.00966 D25 3.14095 0.00000 -0.00001 0.00000 -0.00002 3.14093 D26 -0.00334 0.00000 0.00001 0.00000 0.00000 -0.00333 D27 2.79632 0.00000 0.00132 0.00018 0.00149 2.79782 D28 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00067 D29 3.13823 0.00000 0.00001 0.00000 0.00001 3.13825 D30 -0.34529 0.00000 0.00132 0.00018 0.00150 -0.34379 D31 3.14055 0.00000 0.00000 -0.00001 -0.00001 3.14054 D32 0.00140 0.00000 -0.00001 -0.00001 -0.00002 0.00139 D33 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D34 -3.13873 0.00000 -0.00001 -0.00001 -0.00002 -3.13875 D35 0.98104 0.00000 -0.00364 -0.00023 -0.00388 0.97716 D36 0.36136 0.00000 0.00668 0.00037 0.00705 0.36841 D37 -0.47265 0.00000 -0.00126 0.00009 -0.00117 -0.47382 D38 -1.09232 0.00000 0.00907 0.00069 0.00976 -1.08256 D39 -2.45735 0.00000 -0.00252 -0.00008 -0.00260 -2.45996 D40 -3.07703 0.00000 0.00781 0.00052 0.00833 -3.06870 D41 1.30009 0.00000 -0.00009 -0.00011 -0.00021 1.29988 D42 -1.84371 0.00000 -0.00009 -0.00011 -0.00020 -1.84392 D43 1.05757 0.00000 0.00344 0.00028 0.00371 1.06128 D44 -1.91524 0.00000 -0.00480 -0.00018 -0.00499 -1.92023 D45 0.95859 0.00000 -0.00053 0.00008 -0.00045 0.95814 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007910 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-5.077378D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225257 -1.341918 0.613209 2 6 0 -1.962802 -1.493925 1.057229 3 6 0 -2.661989 0.705413 -0.584296 4 6 0 -3.585019 -0.210426 -0.233167 5 1 0 -4.014652 -2.047248 0.865734 6 1 0 -1.679505 -2.333805 1.691013 7 1 0 -2.916008 1.556853 -1.215325 8 1 0 -4.620096 -0.142121 -0.562134 9 6 0 -0.891452 -0.541118 0.717474 10 6 0 -1.259983 0.616904 -0.139964 11 6 0 0.356365 -0.733909 1.175928 12 6 0 -0.373132 1.556634 -0.506824 13 1 0 1.181999 -0.063678 0.955364 14 1 0 0.640393 -1.565346 1.800404 15 1 0 0.671063 1.541058 -0.207482 16 1 0 -0.622756 2.403850 -1.125453 17 16 0 4.165501 1.060343 -0.481946 18 8 0 2.865557 1.119911 0.052082 19 8 0 5.068585 1.897732 -1.155433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.437796 2.832059 0.000000 4 C 1.458100 2.438048 1.346861 0.000000 5 H 1.088303 2.133759 3.392554 2.183136 0.000000 6 H 2.129520 1.089650 3.921626 3.441249 2.493214 7 H 3.441227 3.921779 1.089804 2.129667 4.304343 8 H 2.183236 3.392775 2.133773 1.088242 2.456599 9 C 2.469574 1.473454 2.526508 2.875478 3.470560 10 C 2.875161 2.526426 1.473392 2.469605 3.961986 11 C 3.676186 2.443409 3.778955 4.218304 4.574589 12 C 4.217901 3.778785 2.443244 3.676085 5.304012 13 H 4.601617 3.456263 4.211686 4.915140 5.563072 14 H 4.050013 2.708142 4.663568 4.881119 4.772345 15 H 4.915933 4.212821 3.456809 4.602455 5.998638 16 H 4.881263 4.663955 2.708507 4.050384 5.939870 17 S 7.848154 6.815382 6.837475 7.857945 8.853715 18 O 6.593442 5.581712 5.579476 6.592502 7.617756 19 O 9.078064 8.114162 7.842806 8.954315 10.107086 6 7 8 9 10 6 H 0.000000 7 H 5.011283 0.000000 8 H 4.304327 2.493408 0.000000 9 C 2.186900 3.498001 3.962244 0.000000 10 C 3.497880 2.186851 3.470548 1.487289 0.000000 11 C 2.640027 4.655545 5.304360 1.343278 2.483717 12 C 4.655385 2.639732 4.574442 2.483570 1.343198 13 H 3.725971 4.912400 5.997771 2.140967 2.761560 14 H 2.446307 5.611660 5.939688 2.137365 3.484060 15 H 4.913656 3.726000 5.563743 2.762690 2.141859 16 H 5.612003 2.446320 4.772632 3.484453 2.137855 17 S 7.099724 7.136675 8.867866 5.438387 5.454307 18 O 5.939009 5.934958 7.616100 4.161356 4.160527 19 O 8.458421 7.992091 9.918848 6.706550 6.536244 11 12 13 14 15 11 C 0.000000 12 C 2.934350 0.000000 13 H 1.086062 2.679895 0.000000 14 H 1.077928 4.012143 1.806221 0.000000 15 H 2.681107 1.086367 2.046569 3.698958 0.000000 16 H 4.012551 1.078327 3.698058 5.090255 1.805838 17 S 4.525196 4.565755 3.497222 4.952752 3.538010 18 O 3.315980 3.315451 2.247480 3.901101 2.249565 19 O 5.879269 5.490841 4.838197 6.351281 4.512652 16 17 18 19 16 H 0.000000 17 S 5.014630 0.000000 18 O 3.899156 1.406623 0.000000 19 O 5.713880 1.403698 2.629911 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 -4.013930 -0.644526 -0.278962 2 6 0 -2.897031 -1.374088 -0.093680 3 6 0 -2.797498 1.455922 -0.052554 4 6 0 -3.962551 0.812535 -0.259291 5 1 0 -4.984290 -1.107541 -0.447557 6 1 0 -2.920256 -2.463433 -0.104871 7 1 0 -2.743536 2.544233 -0.034111 8 1 0 -4.897163 1.347319 -0.416696 9 6 0 -1.581595 -0.750817 0.134854 10 6 0 -1.530377 0.735341 0.162038 11 6 0 -0.491080 -1.515730 0.308300 12 6 0 -0.391875 1.416235 0.372702 13 1 0 0.501032 -1.108285 0.479273 14 1 0 -0.510294 -2.593400 0.294645 15 1 0 0.568760 0.936342 0.537253 16 1 0 -0.336280 2.492824 0.398277 17 16 0 3.823548 -0.245303 -0.189094 18 8 0 2.530235 -0.150034 0.355749 19 8 0 4.987375 0.533480 -0.285893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8972564 0.3003269 0.2753322 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 307.3280902941 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000006 0.000001 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) = -0.155967553431E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9995 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 0.000000031 -0.000000116 0.000000176 2 6 0.000000374 0.000000809 -0.000000195 3 6 0.000001876 0.000000667 0.000000600 4 6 -0.000000737 -0.000000931 0.000000171 5 1 -0.000000055 -0.000000161 0.000000081 6 1 -0.000000240 -0.000000397 0.000000161 7 1 0.000000084 0.000000200 0.000000026 8 1 -0.000000129 0.000000023 -0.000000005 9 6 0.000007603 0.000001179 0.000001077 10 6 -0.000000039 -0.000005771 0.000003146 11 6 -0.000005873 -0.000001152 -0.000000931 12 6 -0.000000555 -0.000001348 0.000002329 13 1 -0.000008968 0.000003512 -0.000009013 14 1 0.000000200 -0.000000320 0.000002446 15 1 0.000005191 0.000003834 -0.000006348 16 1 -0.000000319 -0.000000479 0.000000744 17 16 -0.000002406 -0.000007347 -0.000009394 18 8 0.000007865 0.000007139 0.000008444 19 8 -0.000003903 0.000000659 0.000006485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009394 RMS 0.000003764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011064 RMS 0.000001900 Search for a local minimum. Step number 52 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -5.51D-09 DEPred=-5.08D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.70D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00022 0.00034 0.00082 0.00246 Eigenvalues --- 0.00375 0.00764 0.00773 0.00970 0.01190 Eigenvalues --- 0.01398 0.01544 0.01946 0.01991 0.02254 Eigenvalues --- 0.02289 0.02452 0.02840 0.03043 0.03145 Eigenvalues --- 0.03217 0.04288 0.05275 0.09149 0.10368 Eigenvalues --- 0.10883 0.11009 0.11023 0.12852 0.14190 Eigenvalues --- 0.14442 0.14631 0.16055 0.24479 0.26113 Eigenvalues --- 0.26187 0.26640 0.27327 0.27684 0.27820 Eigenvalues --- 0.27976 0.36515 0.38298 0.38869 0.41809 Eigenvalues --- 0.44975 0.54003 0.65764 0.71319 0.82795 Eigenvalues --- 0.91236 Eigenvalue 1 is 1.43D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.56724 0.48678 0.41209 -0.29786 0.23725 D35 D39 R15 D27 D30 1 -0.22861 -0.15392 0.11257 0.08760 0.08744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-5.83071201D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62591 -0.83025 0.17904 0.09072 -0.06542 Iteration 1 RMS(Cart)= 0.00064678 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81057 0.00000 0.00000 0.00000 0.00000 2.81057 R11 2.53843 -0.00001 0.00000 0.00000 0.00001 2.53843 R12 2.53828 0.00000 0.00000 0.00000 0.00000 2.53827 R13 2.05236 0.00000 0.00000 0.00000 0.00000 2.05236 R14 2.03699 0.00000 0.00000 0.00000 0.00000 2.03699 R15 8.55138 0.00000 0.00055 0.00005 0.00060 8.55198 R16 2.05294 0.00000 0.00000 0.00000 0.00000 2.05293 R17 2.03774 0.00000 0.00000 0.00000 0.00000 2.03774 R18 4.25106 0.00000 0.00005 0.00001 0.00006 4.25112 R19 2.65813 -0.00001 0.00000 0.00000 0.00000 2.65813 R20 2.65260 -0.00001 0.00000 0.00000 0.00000 2.65260 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A14 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A15 2.13967 0.00000 0.00000 0.00000 0.00000 2.13968 A16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A17 2.09887 0.00000 0.00001 0.00000 0.00001 2.09888 A18 2.13956 0.00000 -0.00001 0.00000 -0.00001 2.13955 A19 2.15113 0.00000 0.00000 -0.00002 -0.00002 2.15111 A20 2.15699 0.00000 -0.00001 0.00002 0.00000 2.15699 A21 2.21429 0.00000 0.00016 0.00005 0.00021 2.21450 A22 1.97506 0.00000 0.00001 0.00000 0.00001 1.97508 A23 0.28731 0.00000 -0.00042 -0.00010 -0.00052 0.28680 A24 1.87159 0.00000 -0.00001 -0.00003 -0.00005 1.87155 A25 2.15236 0.00000 -0.00002 0.00000 -0.00002 2.15234 A26 2.15738 0.00000 0.00001 0.00000 0.00001 2.15739 A27 1.97344 0.00000 0.00001 0.00000 0.00001 1.97345 A28 2.90494 0.00000 0.00016 0.00016 0.00031 2.90525 A29 0.45052 0.00000 -0.00029 -0.00007 -0.00036 0.45016 A30 2.83668 0.00000 0.00015 -0.00003 0.00012 2.83680 A31 2.42107 0.00000 -0.00001 -0.00003 -0.00004 2.42103 A32 2.61726 0.00000 0.00040 -0.00003 0.00037 2.61763 D1 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D2 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D3 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D4 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14159 D5 -0.00252 0.00000 -0.00003 0.00001 -0.00002 -0.00255 D6 3.13976 0.00000 -0.00003 0.00001 -0.00002 3.13974 D7 3.13848 0.00000 -0.00003 0.00000 -0.00002 3.13846 D8 -0.00242 0.00000 -0.00003 0.00001 -0.00002 -0.00245 D9 0.00604 0.00000 0.00007 -0.00001 0.00006 0.00610 D10 -3.13557 0.00000 0.00008 -0.00001 0.00007 -3.13550 D11 -3.13520 0.00000 0.00006 -0.00001 0.00005 -3.13515 D12 0.00638 0.00000 0.00007 -0.00001 0.00006 0.00644 D13 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00019 D16 3.14068 0.00000 -0.00001 0.00000 0.00000 3.14068 D17 0.00563 0.00000 0.00007 -0.00001 0.00006 0.00569 D18 -3.13458 0.00000 0.00008 -0.00001 0.00006 -3.13452 D19 -3.13719 0.00000 0.00007 -0.00001 0.00005 -3.13714 D20 0.00578 0.00000 0.00007 -0.00001 0.00006 0.00584 D21 -0.00825 0.00000 -0.00010 0.00002 -0.00008 -0.00834 D22 3.13192 0.00000 -0.00010 0.00002 -0.00008 3.13184 D23 3.13335 0.00000 -0.00011 0.00002 -0.00009 3.13326 D24 -0.00966 0.00000 -0.00011 0.00002 -0.00009 -0.00975 D25 3.14093 0.00000 -0.00001 0.00000 -0.00001 3.14093 D26 -0.00333 0.00000 -0.00001 0.00001 0.00000 -0.00333 D27 2.79782 0.00000 0.00054 0.00014 0.00068 2.79850 D28 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D29 3.13825 0.00000 0.00001 0.00001 0.00001 3.13826 D30 -0.34379 0.00000 0.00055 0.00014 0.00069 -0.34310 D31 3.14054 0.00000 -0.00001 0.00000 -0.00001 3.14053 D32 0.00139 0.00000 -0.00002 0.00000 -0.00001 0.00137 D33 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D34 -3.13875 0.00000 -0.00001 0.00000 -0.00001 -3.13876 D35 0.97716 0.00000 -0.00135 -0.00019 -0.00154 0.97562 D36 0.36841 0.00000 0.00246 0.00035 0.00281 0.37122 D37 -0.47382 0.00000 -0.00030 0.00015 -0.00015 -0.47397 D38 -1.08256 0.00000 0.00351 0.00069 0.00420 -1.07836 D39 -2.45996 0.00000 -0.00088 -0.00008 -0.00095 -2.46091 D40 -3.06870 0.00000 0.00293 0.00047 0.00340 -3.06530 D41 1.29988 0.00000 0.00011 -0.00022 -0.00011 1.29978 D42 -1.84392 0.00000 0.00011 -0.00022 -0.00011 -1.84402 D43 1.06128 0.00000 0.00107 0.00040 0.00147 1.06275 D44 -1.92023 0.00000 -0.00171 -0.00016 -0.00187 -1.92209 D45 0.95814 0.00000 -0.00010 0.00003 -0.00007 0.95807 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003360 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-2.401021D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225452 -1.341691 0.613649 2 6 0 -1.962920 -1.493840 1.057405 3 6 0 -2.662128 0.705384 -0.584266 4 6 0 -3.585221 -0.210266 -0.232814 5 1 0 -4.014905 -2.046855 0.866457 6 1 0 -1.679617 -2.333673 1.691248 7 1 0 -2.916150 1.556772 -1.215365 8 1 0 -4.620356 -0.141854 -0.561576 9 6 0 -0.891491 -0.541261 0.717261 10 6 0 -1.260046 0.616731 -0.140208 11 6 0 0.356419 -0.734230 1.175398 12 6 0 -0.373139 1.556305 -0.507324 13 1 0 1.182106 -0.064164 0.954525 14 1 0 0.640470 -1.565653 1.799880 15 1 0 0.671105 1.540599 -0.208164 16 1 0 -0.622756 2.403499 -1.125985 17 16 0 4.165940 1.060772 -0.481644 18 8 0 2.865637 1.119600 0.051587 19 8 0 5.069317 1.899031 -1.153655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437797 2.832060 0.000000 4 C 1.458100 2.438050 1.346861 0.000000 5 H 1.088303 2.133759 3.392554 2.183136 0.000000 6 H 2.129520 1.089650 3.921628 3.441250 2.493214 7 H 3.441227 3.921780 1.089804 2.129668 4.304343 8 H 2.183236 3.392776 2.133773 1.088241 2.456598 9 C 2.469574 1.473453 2.526511 2.875479 3.470560 10 C 2.875159 2.526424 1.473391 2.469603 3.961983 11 C 3.676189 2.443412 3.778959 4.218308 4.574592 12 C 4.217897 3.778778 2.443247 3.676085 5.304007 13 H 4.601612 3.456262 4.211676 4.915132 5.563069 14 H 4.050020 2.708149 4.663574 4.881125 4.772353 15 H 4.915905 4.212786 3.456802 4.602439 5.998609 16 H 4.881271 4.663956 2.708522 4.050398 5.939878 17 S 7.848832 6.815984 6.838080 7.858622 8.854430 18 O 6.593575 5.581819 5.579612 6.592647 7.617894 19 O 9.079032 8.114969 7.843738 8.955339 10.108113 6 7 8 9 10 6 H 0.000000 7 H 5.011284 0.000000 8 H 4.304327 2.493409 0.000000 9 C 2.186900 3.498003 3.962245 0.000000 10 C 3.497879 2.186851 3.470546 1.487290 0.000000 11 C 2.640030 4.655549 5.304364 1.343281 2.483722 12 C 4.655377 2.639740 4.574445 2.483562 1.343197 13 H 3.725974 4.912388 5.997763 2.140962 2.761551 14 H 2.446315 5.611665 5.939695 2.137369 3.484065 15 H 4.913617 3.726005 5.563731 2.762654 2.141843 16 H 5.612001 2.446343 4.772650 3.484450 2.137858 17 S 7.100299 7.137251 8.868579 5.438887 5.454821 18 O 5.939100 5.935095 7.616255 4.161441 4.160640 19 O 8.459158 7.993036 9.919956 6.707204 6.536987 11 12 13 14 15 11 C 0.000000 12 C 2.934341 0.000000 13 H 1.086063 2.679871 0.000000 14 H 1.077927 4.012134 1.806229 0.000000 15 H 2.681066 1.086365 2.046517 3.698916 0.000000 16 H 4.012542 1.078326 3.698028 5.090245 1.805843 17 S 4.525514 4.566120 3.497332 4.953019 3.538205 18 O 3.315994 3.315534 2.247415 3.901087 2.249596 19 O 5.879623 5.491405 4.838282 6.351543 4.512947 16 17 18 19 16 H 0.000000 17 S 5.014947 0.000000 18 O 3.899226 1.406621 0.000000 19 O 5.714450 1.403698 2.629891 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 -4.014240 -0.644609 -0.278227 2 6 0 -2.897250 -1.374119 -0.093284 3 6 0 -2.797772 1.455901 -0.052580 4 6 0 -3.962887 0.812457 -0.258788 5 1 0 -4.984656 -1.107670 -0.446370 6 1 0 -2.920454 -2.463466 -0.104310 7 1 0 -2.743827 2.544216 -0.034316 8 1 0 -4.897570 1.347196 -0.415922 9 6 0 -1.581737 -0.750785 0.134633 10 6 0 -1.530557 0.735378 0.161650 11 6 0 -0.491121 -1.515648 0.307680 12 6 0 -0.392000 1.416316 0.371859 13 1 0 0.501047 -1.108138 0.478185 14 1 0 -0.510300 -2.593320 0.294126 15 1 0 0.568687 0.936439 0.536137 16 1 0 -0.336408 2.492908 0.397302 17 16 0 3.823919 -0.245249 -0.189105 18 8 0 2.530210 -0.149941 0.354786 19 8 0 4.988062 0.533250 -0.284387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8982253 0.3002797 0.2752854 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 307.3245064929 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 -0.000001 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) = -0.155967590744E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9995 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 0.000000252 -0.000000176 0.000000248 2 6 0.000000186 0.000000922 -0.000000262 3 6 0.000001979 0.000000667 0.000000691 4 6 -0.000000847 -0.000001114 0.000000227 5 1 -0.000000040 -0.000000164 0.000000080 6 1 -0.000000267 -0.000000426 0.000000165 7 1 0.000000145 0.000000202 0.000000062 8 1 -0.000000132 0.000000011 0.000000014 9 6 0.000009560 -0.000000193 0.000002332 10 6 -0.000001072 -0.000007654 0.000003982 11 6 -0.000009771 0.000000029 -0.000003118 12 6 -0.000000250 -0.000000227 0.000001935 13 1 -0.000008423 0.000002845 -0.000008290 14 1 0.000000110 0.000000149 0.000002407 15 1 0.000007466 0.000005126 -0.000006906 16 1 -0.000000360 -0.000000633 0.000000925 17 16 -0.000001022 -0.000006642 -0.000010049 18 8 0.000004430 0.000006405 0.000010173 19 8 -0.000001946 0.000000873 0.000005384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010173 RMS 0.000004014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014035 RMS 0.000002085 Search for a local minimum. Step number 53 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -3.73D-09 DEPred=-2.40D-09 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.94D-03 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00023 0.00034 0.00078 0.00274 Eigenvalues --- 0.00348 0.00423 0.00772 0.00972 0.01203 Eigenvalues --- 0.01413 0.01531 0.01946 0.01995 0.02254 Eigenvalues --- 0.02290 0.02658 0.02838 0.02937 0.03050 Eigenvalues --- 0.03149 0.03779 0.05309 0.09128 0.10367 Eigenvalues --- 0.10883 0.11009 0.11020 0.12853 0.14297 Eigenvalues --- 0.14451 0.14631 0.16050 0.24845 0.26113 Eigenvalues --- 0.26161 0.26479 0.27309 0.27684 0.27823 Eigenvalues --- 0.27977 0.36419 0.38286 0.39099 0.41813 Eigenvalues --- 0.45415 0.53864 0.65764 0.71369 0.82644 Eigenvalues --- 0.89235 Eigenvalue 1 is 1.02D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.57960 0.48442 0.40162 -0.28522 0.23913 D35 D39 R15 D30 D27 1 -0.23368 -0.15088 0.10810 0.09618 0.09612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-7.75142880D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.53792 -2.35777 -0.29296 -0.19854 0.31135 Iteration 1 RMS(Cart)= 0.00134925 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78430 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81057 0.00000 0.00000 0.00000 0.00000 2.81058 R11 2.53843 -0.00001 0.00001 0.00000 0.00001 2.53844 R12 2.53827 0.00001 -0.00001 0.00000 -0.00001 2.53827 R13 2.05236 0.00000 0.00001 0.00000 0.00001 2.05237 R14 2.03699 0.00000 0.00000 0.00000 0.00000 2.03698 R15 8.55198 0.00000 0.00050 0.00041 0.00091 8.55289 R16 2.05293 0.00000 0.00000 0.00000 -0.00001 2.05292 R17 2.03774 0.00000 0.00000 0.00000 0.00000 2.03774 R18 4.25112 0.00000 0.00024 0.00009 0.00032 4.25145 R19 2.65813 0.00000 0.00000 0.00000 -0.00001 2.65812 R20 2.65260 0.00000 0.00000 0.00000 0.00000 2.65261 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A14 2.09893 0.00000 0.00000 0.00001 0.00001 2.09894 A15 2.13968 0.00000 0.00000 -0.00001 0.00000 2.13967 A16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A17 2.09888 0.00000 0.00001 0.00000 0.00001 2.09889 A18 2.13955 0.00000 -0.00002 0.00001 -0.00001 2.13953 A19 2.15111 0.00000 -0.00007 0.00002 -0.00005 2.15107 A20 2.15699 0.00000 0.00001 0.00000 0.00001 2.15700 A21 2.21450 0.00000 0.00036 0.00016 0.00052 2.21502 A22 1.97508 0.00000 0.00005 -0.00002 0.00004 1.97511 A23 0.28680 0.00000 -0.00075 -0.00045 -0.00120 0.28560 A24 1.87155 0.00000 -0.00013 -0.00001 -0.00014 1.87141 A25 2.15234 0.00000 -0.00003 0.00000 -0.00003 2.15231 A26 2.15739 0.00000 0.00001 0.00000 0.00001 2.15741 A27 1.97345 0.00000 0.00002 0.00000 0.00002 1.97347 A28 2.90525 0.00000 0.00038 0.00041 0.00080 2.90605 A29 0.45016 0.00000 -0.00040 -0.00010 -0.00051 0.44965 A30 2.83680 0.00000 0.00016 0.00014 0.00032 2.83712 A31 2.42103 0.00000 -0.00008 0.00006 -0.00004 2.42100 A32 2.61763 0.00000 0.00049 0.00007 0.00057 2.61820 D1 3.14062 0.00000 0.00001 0.00000 0.00001 3.14063 D2 -0.00061 0.00000 -0.00001 -0.00001 -0.00001 -0.00062 D3 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 D4 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D5 -0.00255 0.00000 -0.00007 -0.00002 -0.00009 -0.00263 D6 3.13974 0.00000 -0.00007 -0.00002 -0.00008 3.13965 D7 3.13846 0.00000 -0.00006 -0.00002 -0.00008 3.13838 D8 -0.00245 0.00000 -0.00006 -0.00002 -0.00008 -0.00253 D9 0.00610 0.00000 0.00015 0.00005 0.00020 0.00630 D10 -3.13550 0.00000 0.00018 0.00006 0.00023 -3.13527 D11 -3.13515 0.00000 0.00014 0.00004 0.00018 -3.13497 D12 0.00644 0.00000 0.00016 0.00005 0.00021 0.00665 D13 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00019 0.00000 -0.00001 0.00000 -0.00002 -0.00021 D16 3.14068 0.00000 -0.00001 0.00000 -0.00002 3.14066 D17 0.00569 0.00000 0.00016 0.00005 0.00020 0.00590 D18 -3.13452 0.00000 0.00016 0.00006 0.00022 -3.13430 D19 -3.13714 0.00000 0.00014 0.00004 0.00019 -3.13695 D20 0.00584 0.00000 0.00015 0.00005 0.00020 0.00604 D21 -0.00834 0.00000 -0.00022 -0.00007 -0.00028 -0.00862 D22 3.13184 0.00000 -0.00022 -0.00008 -0.00030 3.13154 D23 3.13326 0.00000 -0.00024 -0.00008 -0.00032 3.13294 D24 -0.00975 0.00000 -0.00025 -0.00009 -0.00033 -0.01009 D25 3.14093 0.00000 -0.00002 -0.00001 -0.00002 3.14090 D26 -0.00333 0.00000 0.00001 -0.00003 -0.00002 -0.00335 D27 2.79850 0.00000 0.00101 0.00058 0.00159 2.80008 D28 -0.00067 0.00000 0.00001 0.00000 0.00001 -0.00066 D29 3.13826 0.00000 0.00004 -0.00002 0.00001 3.13827 D30 -0.34310 0.00000 0.00104 0.00058 0.00162 -0.34148 D31 3.14053 0.00000 -0.00003 -0.00002 -0.00005 3.14047 D32 0.00137 0.00000 -0.00003 -0.00001 -0.00004 0.00134 D33 0.00040 0.00000 -0.00003 -0.00001 -0.00004 0.00036 D34 -3.13876 0.00000 -0.00002 0.00000 -0.00002 -3.13878 D35 0.97562 0.00000 -0.00209 -0.00077 -0.00286 0.97276 D36 0.37122 0.00000 0.00375 0.00075 0.00450 0.37572 D37 -0.47397 0.00000 0.00033 0.00024 0.00057 -0.47339 D38 -1.07836 0.00000 0.00617 0.00176 0.00793 -1.07043 D39 -2.46091 0.00000 -0.00121 -0.00025 -0.00146 -2.46237 D40 -3.06530 0.00000 0.00463 0.00127 0.00590 -3.05940 D41 1.29978 0.00000 -0.00031 -0.00022 -0.00053 1.29925 D42 -1.84402 0.00000 -0.00032 -0.00023 -0.00054 -1.84457 D43 1.06275 0.00000 0.00199 0.00060 0.00259 1.06534 D44 -1.92209 0.00000 -0.00232 -0.00037 -0.00269 -1.92478 D45 0.95807 0.00000 0.00014 0.00032 0.00045 0.95852 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006833 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-6.630629D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225860 -1.341196 0.614629 2 6 0 -1.963159 -1.493635 1.057806 3 6 0 -2.662431 0.705290 -0.584244 4 6 0 -3.585651 -0.209955 -0.232069 5 1 0 -4.015437 -2.045985 0.868092 6 1 0 -1.679834 -2.333340 1.691809 7 1 0 -2.916467 1.556537 -1.215525 8 1 0 -4.620909 -0.141338 -0.560399 9 6 0 -0.891558 -0.541575 0.716758 10 6 0 -1.260188 0.616367 -0.140752 11 6 0 0.356579 -0.734961 1.174114 12 6 0 -0.373199 1.555663 -0.508365 13 1 0 1.182372 -0.065261 0.952510 14 1 0 0.640704 -1.566353 1.798601 15 1 0 0.671141 1.539734 -0.209571 16 1 0 -0.622835 2.402813 -1.127075 17 16 0 4.166817 1.061684 -0.480814 18 8 0 2.865861 1.119266 0.050946 19 8 0 5.070864 1.901449 -1.150039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437797 2.832062 0.000000 4 C 1.458099 2.438050 1.346861 0.000000 5 H 1.088303 2.133759 3.392553 2.183135 0.000000 6 H 2.129521 1.089650 3.921630 3.441251 2.493215 7 H 3.441227 3.921782 1.089803 2.129668 4.304342 8 H 2.183235 3.392776 2.133772 1.088241 2.456596 9 C 2.469573 1.473452 2.526513 2.875479 3.470558 10 C 2.875155 2.526423 1.473390 2.469600 3.961979 11 C 3.676195 2.443419 3.778964 4.218312 4.574599 12 C 4.217888 3.778767 2.443251 3.676084 5.303998 13 H 4.601595 3.456256 4.211635 4.915099 5.563057 14 H 4.050037 2.708167 4.663583 4.881138 4.772372 15 H 4.915860 4.212731 3.456788 4.602412 5.998562 16 H 4.881278 4.663955 2.708542 4.050416 5.939886 17 S 7.850191 6.817156 6.839323 7.860006 8.855870 18 O 6.593988 5.582155 5.580041 6.593097 7.618320 19 O 9.080993 8.116567 7.845685 8.957452 10.110191 6 7 8 9 10 6 H 0.000000 7 H 5.011286 0.000000 8 H 4.304328 2.493410 0.000000 9 C 2.186898 3.498006 3.962245 0.000000 10 C 3.497878 2.186851 3.470543 1.487293 0.000000 11 C 2.640038 4.655552 5.304367 1.343286 2.483726 12 C 4.655363 2.639751 4.574447 2.483551 1.343192 13 H 3.725985 4.912340 5.997729 2.140943 2.761510 14 H 2.446338 5.611671 5.939707 2.137377 3.484070 15 H 4.913555 3.726011 5.563711 2.762600 2.141816 16 H 5.611996 2.446375 4.772674 3.484444 2.137859 17 S 7.101395 7.138458 8.870047 5.439832 5.455853 18 O 5.939382 5.935526 7.616731 4.161718 4.161002 19 O 8.460583 7.995042 9.922254 6.708485 6.538526 11 12 13 14 15 11 C 0.000000 12 C 2.934326 0.000000 13 H 1.086067 2.679804 0.000000 14 H 1.077925 4.012116 1.806253 0.000000 15 H 2.681002 1.086360 2.046411 3.698845 0.000000 16 H 4.012524 1.078325 3.697950 5.090225 1.805850 17 S 4.525996 4.566894 3.497333 4.953361 3.538623 18 O 3.316047 3.315838 2.247234 3.901048 2.249768 19 O 5.880207 5.492644 4.838288 6.351885 4.513633 16 17 18 19 16 H 0.000000 17 S 5.015680 0.000000 18 O 3.899516 1.406617 0.000000 19 O 5.715777 1.403698 2.629869 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 -4.014876 -0.644848 -0.276618 2 6 0 -2.897667 -1.374211 -0.092417 3 6 0 -2.798382 1.455831 -0.052689 4 6 0 -3.963614 0.812228 -0.257732 5 1 0 -4.985405 -1.108038 -0.443740 6 1 0 -2.920798 -2.463564 -0.103051 7 1 0 -2.744502 2.544156 -0.034849 8 1 0 -4.898463 1.346843 -0.414301 9 6 0 -1.581997 -0.750702 0.134095 10 6 0 -1.530947 0.735475 0.160792 11 6 0 -0.491117 -1.515416 0.306171 12 6 0 -0.392310 1.416549 0.370096 13 1 0 0.501161 -1.107719 0.475603 14 1 0 -0.510181 -2.593090 0.292820 15 1 0 0.568505 0.936754 0.533837 16 1 0 -0.336777 2.493148 0.395281 17 16 0 3.824643 -0.245135 -0.189042 18 8 0 2.530260 -0.149682 0.353206 19 8 0 4.989443 0.532711 -0.281596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9002036 0.3001825 0.2751898 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 307.3168265361 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000004 -0.000006 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) = -0.155967717855E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9995 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 0.000000383 -0.000000694 0.000000516 2 6 0.000000223 0.000000802 -0.000000238 3 6 0.000002174 0.000000910 0.000000533 4 6 -0.000001490 -0.000001237 0.000000187 5 1 -0.000000043 -0.000000203 0.000000127 6 1 -0.000000381 -0.000000455 0.000000214 7 1 0.000000201 0.000000287 0.000000049 8 1 -0.000000179 0.000000020 0.000000004 9 6 0.000012577 -0.000002221 0.000003991 10 6 -0.000004321 -0.000012626 0.000005980 11 6 -0.000016680 0.000003540 -0.000007401 12 6 0.000001811 0.000002656 0.000001031 13 1 -0.000006773 0.000000854 -0.000005298 14 1 0.000000521 0.000000809 0.000002148 15 1 0.000011558 0.000007278 -0.000007536 16 1 -0.000000326 -0.000000439 0.000001054 17 16 0.000002778 -0.000005051 -0.000011364 18 8 -0.000001765 0.000005147 0.000011596 19 8 -0.000000269 0.000000623 0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016680 RMS 0.000005014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018354 RMS 0.000002754 Search for a local minimum. Step number 54 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.27D-08 DEPred=-6.63D-09 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.24D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00027 0.00033 0.00061 0.00139 Eigenvalues --- 0.00320 0.00424 0.00772 0.00973 0.01185 Eigenvalues --- 0.01409 0.01529 0.01946 0.01995 0.02254 Eigenvalues --- 0.02290 0.02656 0.02794 0.02859 0.03048 Eigenvalues --- 0.03148 0.03670 0.05354 0.09115 0.10367 Eigenvalues --- 0.10883 0.11010 0.11019 0.12864 0.14316 Eigenvalues --- 0.14451 0.14632 0.16048 0.25097 0.26115 Eigenvalues --- 0.26153 0.26446 0.27305 0.27699 0.27829 Eigenvalues --- 0.27978 0.36341 0.38269 0.39178 0.41779 Eigenvalues --- 0.46201 0.53478 0.65764 0.71399 0.82124 Eigenvalues --- 0.89930 Eigenvalue 1 is 1.07D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.58524 0.47995 0.39542 -0.27581 0.25084 D35 D39 R15 D27 D30 1 -0.23447 -0.14994 0.10282 0.09808 0.09790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.14136267D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.89122 -5.39888 0.95443 2.21962 -0.66639 Iteration 1 RMS(Cart)= 0.00185748 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 -0.00001 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81058 -0.00001 0.00000 -0.00001 -0.00001 2.81057 R11 2.53844 -0.00002 0.00000 -0.00001 0.00000 2.53844 R12 2.53827 0.00001 -0.00001 0.00000 0.00000 2.53826 R13 2.05237 0.00000 0.00001 0.00000 0.00000 2.05237 R14 2.03698 0.00000 0.00000 0.00000 0.00000 2.03698 R15 8.55289 0.00001 0.00062 -0.00036 0.00025 8.55314 R16 2.05292 0.00000 -0.00001 0.00000 0.00000 2.05292 R17 2.03774 0.00000 0.00000 0.00001 0.00000 2.03774 R18 4.25145 -0.00001 0.00050 0.00005 0.00054 4.25199 R19 2.65812 0.00000 -0.00001 0.00001 0.00000 2.65812 R20 2.65261 0.00000 0.00000 0.00000 0.00000 2.65260 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13239 0.00000 0.00000 0.00000 0.00000 2.13238 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03013 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04458 0.00000 0.00000 0.00001 0.00001 2.04458 A14 2.09894 0.00000 0.00002 0.00000 0.00002 2.09896 A15 2.13967 0.00000 -0.00002 -0.00001 -0.00003 2.13964 A16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A17 2.09889 0.00000 0.00001 -0.00001 0.00000 2.09889 A18 2.13953 0.00000 -0.00001 0.00001 0.00000 2.13954 A19 2.15107 0.00000 -0.00011 0.00002 -0.00009 2.15097 A20 2.15700 0.00000 0.00005 -0.00001 0.00004 2.15704 A21 2.21502 0.00000 0.00075 0.00018 0.00092 2.21594 A22 1.97511 0.00000 0.00006 -0.00001 0.00005 1.97517 A23 0.28560 0.00000 -0.00157 0.00000 -0.00156 0.28403 A24 1.87141 0.00000 -0.00026 -0.00015 -0.00041 1.87100 A25 2.15231 0.00000 -0.00002 0.00005 0.00003 2.15233 A26 2.15741 0.00000 0.00000 -0.00002 -0.00001 2.15739 A27 1.97347 0.00000 0.00002 -0.00003 -0.00001 1.97346 A28 2.90605 0.00000 0.00152 0.00032 0.00184 2.90789 A29 0.44965 0.00000 -0.00020 -0.00002 -0.00022 0.44943 A30 2.83712 0.00000 0.00047 0.00008 0.00054 2.83766 A31 2.42100 0.00000 0.00002 -0.00005 -0.00002 2.42097 A32 2.61820 0.00000 0.00020 0.00012 0.00031 2.61851 D1 3.14063 0.00000 0.00001 0.00000 0.00000 3.14063 D2 -0.00062 0.00000 -0.00002 0.00001 -0.00001 -0.00063 D3 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D4 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D5 -0.00263 0.00000 -0.00011 0.00006 -0.00005 -0.00268 D6 3.13965 0.00000 -0.00010 0.00006 -0.00004 3.13961 D7 3.13838 0.00000 -0.00010 0.00006 -0.00004 3.13833 D8 -0.00253 0.00000 -0.00010 0.00006 -0.00004 -0.00257 D9 0.00630 0.00000 0.00025 -0.00014 0.00011 0.00641 D10 -3.13527 0.00000 0.00029 -0.00016 0.00013 -3.13514 D11 -3.13497 0.00000 0.00022 -0.00012 0.00010 -3.13487 D12 0.00665 0.00000 0.00027 -0.00015 0.00012 0.00677 D13 -3.14048 0.00000 0.00001 0.00000 0.00001 -3.14047 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00021 0.00000 -0.00002 0.00001 -0.00001 -0.00021 D16 3.14066 0.00000 -0.00002 0.00001 -0.00001 3.14065 D17 0.00590 0.00000 0.00024 -0.00014 0.00011 0.00600 D18 -3.13430 0.00000 0.00026 -0.00014 0.00013 -3.13417 D19 -3.13695 0.00000 0.00022 -0.00012 0.00010 -3.13686 D20 0.00604 0.00000 0.00024 -0.00012 0.00012 0.00616 D21 -0.00862 0.00000 -0.00035 0.00019 -0.00016 -0.00878 D22 3.13154 0.00000 -0.00037 0.00019 -0.00018 3.13136 D23 3.13294 0.00000 -0.00039 0.00022 -0.00018 3.13277 D24 -0.01009 0.00000 -0.00042 0.00022 -0.00020 -0.01028 D25 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D26 -0.00335 0.00000 -0.00004 0.00000 -0.00004 -0.00339 D27 2.80008 0.00000 0.00214 0.00002 0.00216 2.80224 D28 -0.00066 0.00000 0.00005 -0.00002 0.00002 -0.00064 D29 3.13827 0.00000 0.00001 -0.00003 -0.00002 3.13825 D30 -0.34148 0.00000 0.00219 -0.00001 0.00218 -0.33930 D31 3.14047 0.00000 -0.00009 0.00003 -0.00005 3.14042 D32 0.00134 0.00000 -0.00005 0.00003 -0.00002 0.00132 D33 0.00036 0.00000 -0.00006 0.00003 -0.00003 0.00033 D34 -3.13878 0.00000 -0.00002 0.00003 0.00001 -3.13877 D35 0.97276 0.00000 -0.00271 -0.00056 -0.00327 0.96949 D36 0.37572 0.00000 0.00266 0.00079 0.00345 0.37917 D37 -0.47339 0.00000 0.00220 0.00000 0.00220 -0.47119 D38 -1.07043 0.00000 0.00756 0.00135 0.00892 -1.06151 D39 -2.46237 0.00000 -0.00080 -0.00053 -0.00133 -2.46370 D40 -3.05940 0.00000 0.00456 0.00082 0.00538 -3.05402 D41 1.29925 0.00000 -0.00128 -0.00138 -0.00267 1.29658 D42 -1.84457 0.00000 -0.00132 -0.00138 -0.00270 -1.84726 D43 1.06534 0.00000 0.00224 0.00157 0.00380 1.06915 D44 -1.92478 0.00000 -0.00082 -0.00056 -0.00139 -1.92617 D45 0.95852 0.00000 0.00164 0.00005 0.00169 0.96020 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009205 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-7.675763D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226333 -1.340597 0.615965 2 6 0 -1.963345 -1.493434 1.058187 3 6 0 -2.662965 0.705228 -0.584067 4 6 0 -3.586297 -0.209506 -0.230861 5 1 0 -4.016020 -2.044943 0.870317 6 1 0 -1.679884 -2.333033 1.692269 7 1 0 -2.917130 1.556359 -1.215453 8 1 0 -4.621778 -0.140571 -0.558423 9 6 0 -0.891597 -0.541981 0.715919 10 6 0 -1.260423 0.615881 -0.141608 11 6 0 0.356860 -0.735806 1.172206 12 6 0 -0.373357 1.554755 -0.510110 13 1 0 1.182699 -0.066488 0.949613 14 1 0 0.641198 -1.567115 1.796703 15 1 0 0.671194 1.538552 -0.212074 16 1 0 -0.623150 2.401841 -1.128847 17 16 0 4.167940 1.062801 -0.479012 18 8 0 2.866169 1.119385 0.050855 19 8 0 5.073034 1.903876 -1.145168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437799 2.832063 0.000000 4 C 1.458100 2.438050 1.346862 0.000000 5 H 1.088303 2.133759 3.392555 2.183136 0.000000 6 H 2.129523 1.089650 3.921631 3.441251 2.493218 7 H 3.441228 3.921783 1.089803 2.129668 4.304343 8 H 2.183235 3.392776 2.133772 1.088242 2.456597 9 C 2.469569 1.473450 2.526507 2.875472 3.470554 10 C 2.875157 2.526424 1.473390 2.469599 3.961981 11 C 3.676200 2.443431 3.778944 4.218303 4.574609 12 C 4.217888 3.778767 2.443250 3.676082 5.303998 13 H 4.601548 3.456235 4.211514 4.915008 5.563025 14 H 4.050092 2.708225 4.663593 4.881171 4.772440 15 H 4.915879 4.212755 3.456793 4.602422 5.998581 16 H 4.881268 4.663948 2.708529 4.050402 5.939875 17 S 7.851788 6.818356 6.841064 7.861841 8.857537 18 O 6.594653 5.582630 5.580858 6.593909 7.618990 19 O 9.083374 8.118320 7.848393 8.960266 10.112678 6 7 8 9 10 6 H 0.000000 7 H 5.011287 0.000000 8 H 4.304329 2.493409 0.000000 9 C 2.186898 3.498001 3.962238 0.000000 10 C 3.497878 2.186852 3.470542 1.487290 0.000000 11 C 2.640061 4.655529 5.304358 1.343284 2.483701 12 C 4.655361 2.639752 4.574445 2.483551 1.343192 13 H 3.726009 4.912203 5.997634 2.140891 2.761383 14 H 2.446417 5.611672 5.939744 2.137394 3.484061 15 H 4.913579 3.726010 5.563719 2.762627 2.141829 16 H 5.611989 2.446362 4.772659 3.484439 2.137852 17 S 7.102337 7.140320 8.872066 5.440782 5.457170 18 O 5.939699 5.936416 7.617615 4.162122 4.161649 19 O 8.461935 7.998027 9.925393 6.709895 6.540546 11 12 13 14 15 11 C 0.000000 12 C 2.934293 0.000000 13 H 1.086069 2.679652 0.000000 14 H 1.077923 4.012079 1.806285 0.000000 15 H 2.680997 1.086358 2.046292 3.698818 0.000000 16 H 4.012492 1.078326 3.697801 5.090189 1.805842 17 S 4.526129 4.567972 3.496845 4.953105 3.539044 18 O 3.315991 3.316438 2.246805 3.900739 2.250056 19 O 5.880514 5.494394 4.837887 6.351657 4.514457 16 17 18 19 16 H 0.000000 17 S 5.016957 0.000000 18 O 3.900222 1.406616 0.000000 19 O 5.717932 1.403697 2.629857 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 -4.015609 -0.645457 -0.274427 2 6 0 -2.897969 -1.374453 -0.091388 3 6 0 -2.799410 1.455630 -0.052716 4 6 0 -3.964718 0.811640 -0.256113 5 1 0 -4.986223 -1.108968 -0.440160 6 1 0 -2.920815 -2.463816 -0.101617 7 1 0 -2.745805 2.543976 -0.035317 8 1 0 -4.899902 1.345948 -0.411725 9 6 0 -1.582185 -0.750503 0.133228 10 6 0 -1.531523 0.735691 0.159479 11 6 0 -0.490838 -1.514830 0.304042 12 6 0 -0.392841 1.417144 0.367303 13 1 0 0.501500 -1.106685 0.472054 14 1 0 -0.509543 -2.592512 0.291019 15 1 0 0.568302 0.937692 0.530101 16 1 0 -0.337602 2.493767 0.392145 17 16 0 3.825494 -0.245050 -0.188684 18 8 0 2.530442 -0.149041 0.351862 19 8 0 4.991149 0.531820 -0.278611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9028576 0.3000609 0.2750704 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 307.3073120907 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000003 -0.000023 Ang= 0.01 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) = -0.155967928673E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9995 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 0.000000732 -0.000000699 0.000000482 2 6 -0.000000360 0.000000369 -0.000000178 3 6 0.000001112 0.000000593 -0.000000015 4 6 -0.000001203 -0.000000906 0.000000288 5 1 0.000000013 -0.000000093 0.000000109 6 1 -0.000000226 -0.000000266 0.000000132 7 1 0.000000272 0.000000120 0.000000056 8 1 -0.000000094 -0.000000028 0.000000024 9 6 0.000009968 -0.000005825 0.000004522 10 6 -0.000006613 -0.000011744 0.000005413 11 6 -0.000016889 0.000005559 -0.000007915 12 6 0.000003070 0.000005989 -0.000001318 13 1 -0.000000930 -0.000000989 0.000000497 14 1 0.000000031 0.000001456 0.000000624 15 1 0.000011134 0.000006125 -0.000005042 16 1 -0.000000172 -0.000000320 0.000000736 17 16 0.000003528 -0.000003477 -0.000010098 18 8 -0.000005042 0.000003093 0.000008640 19 8 0.000001668 0.000001043 0.000003044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016889 RMS 0.000004660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014697 RMS 0.000002560 Search for a local minimum. Step number 55 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -2.11D-08 DEPred=-7.68D-09 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.37D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00027 0.00032 0.00051 0.00102 Eigenvalues --- 0.00312 0.00427 0.00772 0.00972 0.01184 Eigenvalues --- 0.01403 0.01534 0.01945 0.01993 0.02254 Eigenvalues --- 0.02289 0.02569 0.02750 0.02852 0.03046 Eigenvalues --- 0.03149 0.03593 0.05298 0.09104 0.10368 Eigenvalues --- 0.10883 0.11010 0.11018 0.12881 0.14209 Eigenvalues --- 0.14447 0.14631 0.16047 0.24979 0.26120 Eigenvalues --- 0.26166 0.26519 0.27306 0.27708 0.27838 Eigenvalues --- 0.27977 0.36211 0.38239 0.39049 0.41750 Eigenvalues --- 0.46347 0.53263 0.65764 0.71414 0.81628 Eigenvalues --- 0.86392 Eigenvalue 1 is 1.18D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.58578 0.47611 0.39391 -0.27420 0.25270 D35 D39 D27 D30 R15 1 -0.23923 -0.15703 0.09526 0.09485 0.09342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-8.48038066D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.37567 -3.21637 1.23164 2.04808 -1.43902 Iteration 1 RMS(Cart)= 0.00183188 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78430 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81057 0.00000 -0.00001 0.00001 -0.00001 2.81056 R11 2.53844 -0.00001 -0.00002 0.00000 -0.00002 2.53842 R12 2.53826 0.00001 0.00001 0.00001 0.00001 2.53828 R13 2.05237 0.00000 -0.00001 0.00000 0.00000 2.05237 R14 2.03698 0.00000 0.00000 0.00000 0.00000 2.03698 R15 8.55314 0.00001 0.00077 -0.00011 0.00067 8.55381 R16 2.05292 0.00000 0.00001 0.00000 0.00001 2.05293 R17 2.03774 0.00000 0.00001 0.00000 0.00000 2.03774 R18 4.25199 -0.00001 -0.00001 0.00003 0.00002 4.25201 R19 2.65812 0.00000 0.00001 0.00000 0.00000 2.65812 R20 2.65260 0.00000 -0.00001 0.00000 -0.00001 2.65260 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13238 0.00000 0.00000 0.00000 0.00000 2.13238 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00001 2.13252 A9 2.03013 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04458 0.00000 0.00001 0.00000 0.00001 2.04459 A14 2.09896 0.00000 0.00001 -0.00001 0.00000 2.09896 A15 2.13964 0.00000 -0.00002 0.00001 -0.00002 2.13963 A16 2.04476 0.00000 -0.00001 0.00000 -0.00001 2.04475 A17 2.09889 0.00000 -0.00002 -0.00001 -0.00003 2.09886 A18 2.13954 0.00000 0.00003 0.00002 0.00004 2.13958 A19 2.15097 0.00000 -0.00001 -0.00002 -0.00003 2.15094 A20 2.15704 0.00000 0.00001 0.00001 0.00002 2.15706 A21 2.21594 0.00000 0.00076 0.00002 0.00077 2.21672 A22 1.97517 0.00000 0.00000 0.00001 0.00001 1.97517 A23 0.28403 0.00000 -0.00130 0.00007 -0.00123 0.28281 A24 1.87100 0.00000 -0.00032 -0.00005 -0.00037 1.87063 A25 2.15233 0.00000 0.00008 0.00001 0.00009 2.15242 A26 2.15739 0.00000 -0.00003 -0.00001 -0.00004 2.15735 A27 1.97346 0.00000 -0.00004 0.00000 -0.00005 1.97341 A28 2.90789 0.00000 0.00191 -0.00004 0.00187 2.90976 A29 0.44943 0.00000 -0.00048 0.00011 -0.00036 0.44907 A30 2.83766 0.00000 0.00062 0.00014 0.00074 2.83840 A31 2.42097 0.00000 0.00004 -0.00001 0.00006 2.42103 A32 2.61851 0.00000 0.00065 0.00013 0.00077 2.61928 D1 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D2 -0.00063 0.00000 0.00001 0.00000 0.00001 -0.00062 D3 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D4 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D5 -0.00268 0.00000 0.00008 0.00000 0.00007 -0.00261 D6 3.13961 0.00000 0.00008 -0.00001 0.00007 3.13968 D7 3.13833 0.00000 0.00008 0.00000 0.00007 3.13840 D8 -0.00257 0.00000 0.00008 -0.00001 0.00007 -0.00250 D9 0.00641 0.00000 -0.00017 0.00000 -0.00017 0.00624 D10 -3.13514 0.00000 -0.00020 0.00001 -0.00019 -3.13533 D11 -3.13487 0.00000 -0.00016 0.00001 -0.00016 -3.13503 D12 0.00677 0.00000 -0.00019 0.00001 -0.00018 0.00659 D13 -3.14047 0.00000 0.00000 0.00000 -0.00001 -3.14048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00021 0.00000 0.00002 0.00000 0.00001 -0.00020 D16 3.14065 0.00000 0.00002 0.00000 0.00001 3.14067 D17 0.00600 0.00000 -0.00018 0.00001 -0.00017 0.00583 D18 -3.13417 0.00000 -0.00018 0.00000 -0.00018 -3.13435 D19 -3.13686 0.00000 -0.00016 0.00001 -0.00015 -3.13701 D20 0.00616 0.00000 -0.00016 0.00000 -0.00017 0.00599 D21 -0.00878 0.00000 0.00025 -0.00001 0.00024 -0.00854 D22 3.13136 0.00000 0.00025 0.00000 0.00025 3.13161 D23 3.13277 0.00000 0.00028 -0.00002 0.00026 3.13303 D24 -0.01028 0.00000 0.00028 0.00000 0.00028 -0.01001 D25 3.14090 0.00000 0.00002 0.00003 0.00005 3.14095 D26 -0.00339 0.00000 -0.00001 0.00003 0.00002 -0.00337 D27 2.80224 0.00000 0.00178 -0.00005 0.00173 2.80398 D28 -0.00064 0.00000 -0.00001 0.00003 0.00002 -0.00061 D29 3.13825 0.00000 -0.00004 0.00004 0.00000 3.13825 D30 -0.33930 0.00000 0.00175 -0.00004 0.00171 -0.33759 D31 3.14042 0.00000 0.00002 0.00001 0.00003 3.14045 D32 0.00132 0.00000 0.00003 0.00001 0.00004 0.00136 D33 0.00033 0.00000 0.00002 0.00000 0.00001 0.00034 D34 -3.13877 0.00000 0.00003 -0.00001 0.00002 -3.13875 D35 0.96949 0.00000 -0.00388 -0.00011 -0.00400 0.96549 D36 0.37917 0.00000 0.00489 0.00012 0.00501 0.38418 D37 -0.47119 0.00000 0.00038 -0.00003 0.00035 -0.47084 D38 -1.06151 0.00000 0.00916 0.00020 0.00936 -1.05215 D39 -2.46370 0.00000 -0.00231 -0.00018 -0.00249 -2.46619 D40 -3.05402 0.00000 0.00646 0.00006 0.00652 -3.04750 D41 1.29658 0.00000 -0.00293 -0.00007 -0.00300 1.29358 D42 -1.84726 0.00000 -0.00294 -0.00007 -0.00301 -1.85028 D43 1.06915 0.00000 0.00490 -0.00014 0.00476 1.07391 D44 -1.92617 0.00000 -0.00299 0.00005 -0.00294 -1.92911 D45 0.96020 0.00000 0.00090 0.00026 0.00116 0.96137 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009573 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-4.653202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226755 -1.340122 0.617133 2 6 0 -1.963480 -1.493362 1.058392 3 6 0 -2.663538 0.705275 -0.583702 4 6 0 -3.586956 -0.209020 -0.229576 5 1 0 -4.016504 -2.044137 0.872203 6 1 0 -1.679835 -2.332973 1.692377 7 1 0 -2.917881 1.556405 -1.215017 8 1 0 -4.622680 -0.139709 -0.556288 9 6 0 -0.891651 -0.542347 0.715162 10 6 0 -1.260658 0.615417 -0.142414 11 6 0 0.357036 -0.736441 1.170679 12 6 0 -0.373494 1.553780 -0.512008 13 1 0 1.182911 -0.067406 0.947377 14 1 0 0.641549 -1.567669 1.795203 15 1 0 0.671337 1.537281 -0.214943 16 1 0 -0.623499 2.400774 -1.130787 17 16 0 4.169105 1.063869 -0.477368 18 8 0 2.866306 1.119349 0.050091 19 8 0 5.075499 1.906241 -1.140102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437799 2.832059 0.000000 4 C 1.458099 2.438046 1.346862 0.000000 5 H 1.088303 2.133759 3.392556 2.183136 0.000000 6 H 2.129521 1.089650 3.921626 3.441248 2.493217 7 H 3.441227 3.921779 1.089804 2.129666 4.304342 8 H 2.183235 3.392773 2.133772 1.088241 2.456599 9 C 2.469567 1.473449 2.526498 2.875466 3.470554 10 C 2.875166 2.526429 1.473391 2.469606 3.961990 11 C 3.676194 2.443426 3.778924 4.218289 4.574605 12 C 4.217905 3.778794 2.443236 3.676080 5.304014 13 H 4.601524 3.456219 4.211462 4.914967 5.563006 14 H 4.050111 2.708244 4.663589 4.881179 4.772463 15 H 4.915986 4.212889 3.456821 4.602481 5.998691 16 H 4.881236 4.663941 2.708465 4.050343 5.939839 17 S 7.853397 6.819573 6.842873 7.863722 8.859190 18 O 6.595144 5.582988 5.581427 6.594495 7.619488 19 O 9.085932 8.120215 7.851407 8.963342 10.115304 6 7 8 9 10 6 H 0.000000 7 H 5.011283 0.000000 8 H 4.304327 2.493405 0.000000 9 C 2.186898 3.497993 3.962231 0.000000 10 C 3.497881 2.186852 3.470547 1.487286 0.000000 11 C 2.640062 4.655510 5.304345 1.343275 2.483681 12 C 4.655393 2.639722 4.574434 2.483582 1.343199 13 H 3.726009 4.912149 5.997593 2.140865 2.761326 14 H 2.446444 5.611666 5.939754 2.137399 3.484051 15 H 4.913730 3.725989 5.563760 2.762767 2.141891 16 H 5.611993 2.446271 4.772584 3.484451 2.137838 17 S 7.103269 7.142275 8.874137 5.441811 5.458537 18 O 5.939952 5.937031 7.618257 4.162427 4.162071 19 O 8.463357 8.001382 9.928818 6.711517 6.542820 11 12 13 14 15 11 C 0.000000 12 C 2.934318 0.000000 13 H 1.086067 2.679635 0.000000 14 H 1.077922 4.012103 1.806287 0.000000 15 H 2.681147 1.086366 2.046391 3.698958 0.000000 16 H 4.012520 1.078328 3.697810 5.090216 1.805821 17 S 4.526482 4.569072 3.496717 4.953102 3.539402 18 O 3.316038 3.316774 2.246626 3.900644 2.250067 19 O 5.881103 5.496385 4.837880 6.351691 4.515384 16 17 18 19 16 H 0.000000 17 S 5.018299 0.000000 18 O 3.900675 1.406618 0.000000 19 O 5.720422 1.403694 2.629884 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 -4.016314 -0.646080 -0.272458 2 6 0 -2.898250 -1.374706 -0.090547 3 6 0 -2.800479 1.455409 -0.052569 4 6 0 -3.965837 0.811034 -0.254458 5 1 0 -4.986975 -1.109912 -0.437016 6 1 0 -2.920781 -2.464078 -0.100555 7 1 0 -2.747183 2.543774 -0.035428 8 1 0 -4.901366 1.345036 -0.409045 9 6 0 -1.582406 -0.750320 0.132493 10 6 0 -1.532115 0.735893 0.158219 11 6 0 -0.490675 -1.514279 0.302433 12 6 0 -0.393371 1.417771 0.364351 13 1 0 0.501702 -1.105772 0.469318 14 1 0 -0.509066 -2.591971 0.289781 15 1 0 0.568182 0.938752 0.526050 16 1 0 -0.338482 2.494423 0.388796 17 16 0 3.826381 -0.244948 -0.188350 18 8 0 2.530476 -0.148083 0.350003 19 8 0 4.993094 0.530656 -0.275389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9055959 0.2999328 0.2749458 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 307.2971937321 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000005 -0.000022 Ang= 0.01 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) = -0.155967995368E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9995 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 0.000000199 -0.000000582 0.000000429 2 6 -0.000000584 -0.000000202 -0.000000116 3 6 -0.000000198 0.000000156 -0.000000184 4 6 -0.000000684 -0.000000159 -0.000000121 5 1 0.000000016 -0.000000024 0.000000042 6 1 0.000000086 -0.000000178 0.000000061 7 1 0.000000083 0.000000040 0.000000029 8 1 -0.000000035 -0.000000010 0.000000013 9 6 0.000003994 -0.000004084 0.000001441 10 6 -0.000001496 -0.000004111 0.000002558 11 6 -0.000007416 0.000005277 -0.000004227 12 6 0.000001602 0.000001989 -0.000000338 13 1 0.000001664 -0.000000530 0.000001567 14 1 -0.000000853 0.000001159 -0.000000041 15 1 0.000003371 0.000000696 -0.000001215 16 1 0.000000005 0.000000108 -0.000000013 17 16 0.000000152 -0.000003823 -0.000007170 18 8 0.000000032 0.000003131 0.000004081 19 8 0.000000063 0.000001147 0.000003204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007416 RMS 0.000002273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006423 RMS 0.000001135 Search for a local minimum. Step number 56 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -6.67D-09 DEPred=-4.65D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.56D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00021 0.00032 0.00052 0.00121 Eigenvalues --- 0.00282 0.00412 0.00772 0.00971 0.01189 Eigenvalues --- 0.01397 0.01557 0.01945 0.01992 0.02253 Eigenvalues --- 0.02288 0.02372 0.02728 0.02852 0.03046 Eigenvalues --- 0.03151 0.03556 0.05278 0.09099 0.10369 Eigenvalues --- 0.10883 0.11011 0.11019 0.12887 0.13929 Eigenvalues --- 0.14450 0.14630 0.16050 0.24443 0.26123 Eigenvalues --- 0.26170 0.26563 0.27311 0.27697 0.27852 Eigenvalues --- 0.27977 0.36123 0.38183 0.38824 0.41726 Eigenvalues --- 0.45839 0.53193 0.65766 0.71357 0.77770 Eigenvalues --- 0.82671 Eigenvalue 1 is 1.29D-05 Eigenvector: D38 D40 D36 D44 D43 1 0.58845 0.47632 0.39968 -0.27365 0.25267 D35 D39 D27 D30 R15 1 -0.23386 -0.15722 0.08893 0.08852 0.08245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.82785547D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09577 0.11142 -0.85797 1.64160 -0.99082 Iteration 1 RMS(Cart)= 0.00029509 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R5 2.78442 0.00000 0.00000 0.00000 0.00000 2.78442 R6 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R10 2.81056 0.00000 0.00000 0.00000 0.00000 2.81056 R11 2.53842 -0.00001 0.00000 0.00000 0.00000 2.53842 R12 2.53828 0.00001 0.00000 0.00000 0.00000 2.53828 R13 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R14 2.03698 0.00000 0.00000 0.00000 0.00000 2.03698 R15 8.55381 0.00000 0.00012 -0.00007 0.00004 8.55386 R16 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R17 2.03774 0.00000 0.00000 0.00000 0.00000 2.03774 R18 4.25201 0.00000 -0.00004 0.00006 0.00003 4.25204 R19 2.65812 0.00000 0.00000 0.00000 0.00000 2.65813 R20 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.13238 0.00000 0.00000 0.00000 0.00000 2.13238 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A8 2.13252 0.00000 0.00000 0.00000 0.00000 2.13252 A9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A10 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A11 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A12 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A13 2.04459 0.00000 0.00000 0.00000 0.00000 2.04460 A14 2.09896 0.00000 0.00000 0.00000 0.00000 2.09897 A15 2.13963 0.00000 0.00000 0.00000 0.00000 2.13962 A16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04474 A17 2.09886 0.00000 0.00000 0.00000 0.00000 2.09885 A18 2.13958 0.00000 0.00000 0.00000 0.00001 2.13959 A19 2.15094 0.00000 -0.00001 0.00001 0.00000 2.15094 A20 2.15706 0.00000 0.00001 -0.00002 -0.00001 2.15706 A21 2.21672 0.00000 0.00013 0.00000 0.00013 2.21684 A22 1.97517 0.00000 0.00000 0.00001 0.00001 1.97518 A23 0.28281 0.00000 -0.00017 0.00005 -0.00012 0.28269 A24 1.87063 0.00000 -0.00008 0.00000 -0.00007 1.87056 A25 2.15242 0.00000 0.00001 0.00000 0.00002 2.15244 A26 2.15735 0.00000 -0.00001 0.00000 -0.00001 2.15735 A27 1.97341 0.00000 -0.00001 0.00000 -0.00001 1.97340 A28 2.90976 0.00000 0.00035 -0.00003 0.00032 2.91008 A29 0.44907 0.00000 -0.00010 0.00002 -0.00009 0.44898 A30 2.83840 0.00000 0.00009 -0.00001 0.00008 2.83848 A31 2.42103 0.00000 -0.00001 -0.00001 -0.00002 2.42101 A32 2.61928 0.00000 0.00014 -0.00003 0.00011 2.61939 D1 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D2 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D3 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D4 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D5 -0.00261 0.00000 0.00003 0.00000 0.00003 -0.00257 D6 3.13968 0.00000 0.00003 0.00000 0.00003 3.13971 D7 3.13840 0.00000 0.00003 0.00001 0.00003 3.13844 D8 -0.00250 0.00000 0.00003 0.00001 0.00003 -0.00247 D9 0.00624 0.00000 -0.00007 -0.00001 -0.00008 0.00616 D10 -3.13533 0.00000 -0.00008 -0.00001 -0.00009 -3.13542 D11 -3.13503 0.00000 -0.00006 -0.00001 -0.00007 -3.13510 D12 0.00659 0.00000 -0.00007 -0.00001 -0.00008 0.00651 D13 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -0.00020 0.00000 0.00001 0.00000 0.00001 -0.00020 D16 3.14067 0.00000 0.00001 0.00000 0.00001 3.14067 D17 0.00583 0.00000 -0.00007 -0.00001 -0.00008 0.00576 D18 -3.13435 0.00000 -0.00007 -0.00001 -0.00008 -3.13443 D19 -3.13701 0.00000 -0.00006 -0.00001 -0.00007 -3.13708 D20 0.00599 0.00000 -0.00007 -0.00001 -0.00008 0.00592 D21 -0.00854 0.00000 0.00010 0.00001 0.00011 -0.00843 D22 3.13161 0.00000 0.00010 0.00002 0.00012 3.13173 D23 3.13303 0.00000 0.00011 0.00002 0.00012 3.13315 D24 -0.01001 0.00000 0.00011 0.00002 0.00013 -0.00988 D25 3.14095 0.00000 0.00001 0.00000 0.00001 3.14096 D26 -0.00337 0.00000 0.00001 -0.00001 0.00000 -0.00337 D27 2.80398 0.00000 0.00025 -0.00007 0.00019 2.80416 D28 -0.00061 0.00000 0.00000 -0.00001 0.00000 -0.00062 D29 3.13825 0.00000 0.00000 -0.00001 -0.00001 3.13824 D30 -0.33759 0.00000 0.00024 -0.00007 0.00017 -0.33741 D31 3.14045 0.00000 0.00001 0.00000 0.00002 3.14046 D32 0.00136 0.00000 0.00001 0.00000 0.00001 0.00137 D33 0.00034 0.00000 0.00001 0.00000 0.00001 0.00035 D34 -3.13875 0.00000 0.00001 0.00000 0.00001 -3.13874 D35 0.96549 0.00000 -0.00073 0.00011 -0.00062 0.96487 D36 0.38418 0.00000 0.00105 0.00001 0.00106 0.38524 D37 -0.47084 0.00000 -0.00003 0.00003 -0.00001 -0.47085 D38 -1.05215 0.00000 0.00174 -0.00007 0.00168 -1.05048 D39 -2.46619 0.00000 -0.00051 0.00006 -0.00046 -2.46665 D40 -3.04750 0.00000 0.00127 -0.00004 0.00123 -3.04628 D41 1.29358 0.00000 -0.00060 -0.00012 -0.00072 1.29286 D42 -1.85028 0.00000 -0.00060 -0.00012 -0.00072 -1.85100 D43 1.07391 0.00000 0.00101 0.00005 0.00106 1.07497 D44 -1.92911 0.00000 -0.00067 0.00009 -0.00058 -1.92970 D45 0.96137 0.00000 0.00010 0.00005 0.00015 0.96151 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001590 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-4.105417D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3469 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0882 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4873 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3433 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3432 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0861 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0779 -DE/DX = 0.0 ! ! R15 R(11,17) 4.5265 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0864 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0783 -DE/DX = 0.0 ! ! R18 R(15,18) 2.2501 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4066 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4037 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6777 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0221 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.3002 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.4957 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.1765 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.3277 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.4978 -DE/DX = 0.0 ! ! A8 A(4,3,10) 122.1845 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.3176 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6577 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.3133 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.029 -DE/DX = 0.0 ! ! A13 A(2,9,10) 117.1466 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.2618 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.5917 -DE/DX = 0.0 ! ! A16 A(3,10,9) 117.1553 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.2557 -DE/DX = 0.0 ! ! A18 A(9,10,12) 122.5889 -DE/DX = 0.0 ! ! A19 A(9,11,13) 123.24 -DE/DX = 0.0 ! ! A20 A(9,11,14) 123.5906 -DE/DX = 0.0 ! ! A21 A(9,11,17) 127.0084 -DE/DX = 0.0 ! ! A22 A(13,11,14) 113.1691 -DE/DX = 0.0 ! ! A23 A(13,11,17) 16.2037 -DE/DX = 0.0 ! ! A24 A(14,11,17) 107.1793 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.3247 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.6072 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.068 -DE/DX = 0.0 ! ! A28 A(12,15,18) 166.7167 -DE/DX = 0.0 ! ! A29 A(11,17,18) 25.7297 -DE/DX = 0.0 ! ! A30 A(11,17,19) 162.6282 -DE/DX = 0.0 ! ! A31 A(18,17,19) 138.7148 -DE/DX = 0.0 ! ! A32 A(15,18,17) 150.0739 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9447 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -0.0356 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0203 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 179.9995 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.1493 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.8902 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.8172 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.1432 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 0.3575 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -179.6411 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) -179.6237 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) 0.3777 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.9362 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0224 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) -0.0116 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 179.947 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) 0.3343 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -179.585 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) -179.7374 -DE/DX = 0.0 ! ! D20 D(7,3,10,12) 0.3433 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) -0.4891 -DE/DX = 0.0 ! ! D22 D(2,9,10,12) 179.4282 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) 179.5094 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) -0.5733 -DE/DX = 0.0 ! ! D25 D(2,9,11,13) 179.9632 -DE/DX = 0.0 ! ! D26 D(2,9,11,14) -0.193 -DE/DX = 0.0 ! ! D27 D(2,9,11,17) 160.6561 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -0.0352 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 179.8086 -DE/DX = 0.0 ! ! D30 D(10,9,11,17) -19.3424 -DE/DX = 0.0 ! ! D31 D(3,10,12,15) 179.9344 -DE/DX = 0.0 ! ! D32 D(3,10,12,16) 0.0777 -DE/DX = 0.0 ! ! D33 D(9,10,12,15) 0.0197 -DE/DX = 0.0 ! ! D34 D(9,10,12,16) -179.8371 -DE/DX = 0.0 ! ! D35 D(9,11,17,18) 55.3186 -DE/DX = 0.0 ! ! D36 D(9,11,17,19) 22.0119 -DE/DX = 0.0 ! ! D37 D(13,11,17,18) -26.9772 -DE/DX = 0.0 ! ! D38 D(13,11,17,19) -60.2839 -DE/DX = 0.0 ! ! D39 D(14,11,17,18) -141.3023 -DE/DX = 0.0 ! ! D40 D(14,11,17,19) -174.609 -DE/DX = 0.0 ! ! D41 D(10,12,15,18) 74.1167 -DE/DX = 0.0 ! ! D42 D(16,12,15,18) -106.013 -DE/DX = 0.0 ! ! D43 D(12,15,18,17) 61.5304 -DE/DX = 0.0 ! ! D44 D(11,17,18,15) -110.53 -DE/DX = 0.0 ! ! D45 D(19,17,18,15) 55.0822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226755 -1.340122 0.617133 2 6 0 -1.963480 -1.493362 1.058392 3 6 0 -2.663538 0.705275 -0.583702 4 6 0 -3.586956 -0.209020 -0.229576 5 1 0 -4.016504 -2.044137 0.872203 6 1 0 -1.679835 -2.332973 1.692377 7 1 0 -2.917881 1.556405 -1.215017 8 1 0 -4.622680 -0.139709 -0.556288 9 6 0 -0.891651 -0.542347 0.715162 10 6 0 -1.260658 0.615417 -0.142414 11 6 0 0.357036 -0.736441 1.170679 12 6 0 -0.373494 1.553780 -0.512008 13 1 0 1.182911 -0.067406 0.947377 14 1 0 0.641549 -1.567669 1.795203 15 1 0 0.671337 1.537281 -0.214943 16 1 0 -0.623499 2.400774 -1.130787 17 16 0 4.169105 1.063869 -0.477368 18 8 0 2.866306 1.119349 0.050091 19 8 0 5.075499 1.906241 -1.140102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437799 2.832059 0.000000 4 C 1.458099 2.438046 1.346862 0.000000 5 H 1.088303 2.133759 3.392556 2.183136 0.000000 6 H 2.129521 1.089650 3.921626 3.441248 2.493217 7 H 3.441227 3.921779 1.089804 2.129666 4.304342 8 H 2.183235 3.392773 2.133772 1.088241 2.456599 9 C 2.469567 1.473449 2.526498 2.875466 3.470554 10 C 2.875166 2.526429 1.473391 2.469606 3.961990 11 C 3.676194 2.443426 3.778924 4.218289 4.574605 12 C 4.217905 3.778794 2.443236 3.676080 5.304014 13 H 4.601524 3.456219 4.211462 4.914967 5.563006 14 H 4.050111 2.708244 4.663589 4.881179 4.772463 15 H 4.915986 4.212889 3.456821 4.602481 5.998691 16 H 4.881236 4.663941 2.708465 4.050343 5.939839 17 S 7.853397 6.819573 6.842873 7.863722 8.859190 18 O 6.595144 5.582988 5.581427 6.594495 7.619488 19 O 9.085932 8.120215 7.851407 8.963342 10.115304 6 7 8 9 10 6 H 0.000000 7 H 5.011283 0.000000 8 H 4.304327 2.493405 0.000000 9 C 2.186898 3.497993 3.962231 0.000000 10 C 3.497881 2.186852 3.470547 1.487286 0.000000 11 C 2.640062 4.655510 5.304345 1.343275 2.483681 12 C 4.655393 2.639722 4.574434 2.483582 1.343199 13 H 3.726009 4.912149 5.997593 2.140865 2.761326 14 H 2.446444 5.611666 5.939754 2.137399 3.484051 15 H 4.913730 3.725989 5.563760 2.762767 2.141891 16 H 5.611993 2.446271 4.772584 3.484451 2.137838 17 S 7.103269 7.142275 8.874137 5.441811 5.458537 18 O 5.939952 5.937031 7.618257 4.162427 4.162071 19 O 8.463357 8.001382 9.928818 6.711517 6.542820 11 12 13 14 15 11 C 0.000000 12 C 2.934318 0.000000 13 H 1.086067 2.679635 0.000000 14 H 1.077922 4.012103 1.806287 0.000000 15 H 2.681147 1.086366 2.046391 3.698958 0.000000 16 H 4.012520 1.078328 3.697810 5.090216 1.805821 17 S 4.526482 4.569072 3.496717 4.953102 3.539402 18 O 3.316038 3.316774 2.246626 3.900644 2.250067 19 O 5.881103 5.496385 4.837880 6.351691 4.515384 16 17 18 19 16 H 0.000000 17 S 5.018299 0.000000 18 O 3.900675 1.406618 0.000000 19 O 5.720422 1.403694 2.629884 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 -4.016314 -0.646080 -0.272458 2 6 0 -2.898250 -1.374706 -0.090547 3 6 0 -2.800479 1.455409 -0.052569 4 6 0 -3.965837 0.811034 -0.254458 5 1 0 -4.986975 -1.109912 -0.437016 6 1 0 -2.920781 -2.464078 -0.100555 7 1 0 -2.747183 2.543774 -0.035428 8 1 0 -4.901366 1.345036 -0.409045 9 6 0 -1.582406 -0.750320 0.132493 10 6 0 -1.532115 0.735893 0.158219 11 6 0 -0.490675 -1.514279 0.302433 12 6 0 -0.393371 1.417771 0.364351 13 1 0 0.501702 -1.105772 0.469318 14 1 0 -0.509066 -2.591971 0.289781 15 1 0 0.568182 0.938752 0.526050 16 1 0 -0.338482 2.494423 0.388796 17 16 0 3.826381 -0.244948 -0.188350 18 8 0 2.530476 -0.148083 0.350003 19 8 0 4.993094 0.530656 -0.275389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9055959 0.2999328 0.2749458 ********************************************************************** 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 -- -1.20095 -1.13386 -1.07827 -1.00052 -0.97823 Alpha occ. eigenvalues -- -0.89078 -0.82455 -0.75652 -0.74909 -0.70690 Alpha occ. eigenvalues -- -0.61808 -0.59478 -0.58138 -0.57315 -0.55891 Alpha occ. eigenvalues -- -0.55399 -0.51758 -0.51003 -0.49241 -0.48180 Alpha occ. eigenvalues -- -0.47565 -0.45446 -0.45309 -0.43394 -0.41510 Alpha occ. eigenvalues -- -0.38858 -0.38685 -0.36470 -0.30718 Alpha virt. eigenvalues -- -0.02675 -0.01660 0.00260 0.04983 0.05020 Alpha virt. eigenvalues -- 0.10070 0.10626 0.15210 0.15493 0.16594 Alpha virt. eigenvalues -- 0.17862 0.20001 0.20858 0.20898 0.22322 Alpha virt. eigenvalues -- 0.22550 0.22995 0.23030 0.23394 0.23515 Alpha virt. eigenvalues -- 0.23963 0.24118 0.25651 0.29391 0.30122 Alpha virt. eigenvalues -- 0.30446 0.31650 0.34245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20095 -1.13386 -1.07827 -1.00052 -0.97823 1 1 C 1S 0.00004 0.00106 0.34174 0.36471 -0.18052 2 1PX 0.00002 0.00065 0.11638 0.02612 -0.08056 3 1PY 0.00000 0.00012 0.04320 0.05926 0.12690 4 1PZ 0.00000 0.00011 0.01971 0.00472 -0.01247 5 2 C 1S 0.00005 0.00203 0.35392 0.12784 -0.38544 6 1PX 0.00000 0.00090 0.00413 -0.17741 -0.03422 7 1PY 0.00002 0.00059 0.11861 0.05896 0.00061 8 1PZ 0.00000 0.00015 0.00138 -0.02919 -0.00537 9 3 C 1S 0.00009 0.00189 0.35310 0.12943 0.38562 10 1PX 0.00003 0.00076 -0.00418 -0.18016 0.03518 11 1PY -0.00001 -0.00067 -0.11852 -0.04575 -0.00203 12 1PZ 0.00001 0.00012 -0.00155 -0.03093 0.00615 13 4 C 1S 0.00004 0.00104 0.34117 0.36485 0.17909 14 1PX 0.00002 0.00062 0.11292 0.02235 0.08938 15 1PY 0.00000 -0.00018 -0.05196 -0.06087 0.12083 16 1PZ 0.00000 0.00010 0.01872 0.00335 0.01604 17 5 H 1S 0.00001 0.00023 0.10183 0.14293 -0.07337 18 6 H 1S 0.00002 0.00074 0.11121 0.02891 -0.17856 19 7 H 1S 0.00004 0.00066 0.11081 0.02965 0.17855 20 8 H 1S 0.00001 0.00023 0.10157 0.14286 0.07265 21 9 C 1S -0.00003 0.00554 0.38591 -0.31168 -0.29942 22 1PX -0.00013 0.00173 -0.05254 -0.17790 0.01405 23 1PY 0.00001 0.00020 0.04535 -0.01091 0.20165 24 1PZ -0.00002 0.00025 -0.00838 -0.02951 0.00481 25 10 C 1S 0.00011 0.00515 0.38511 -0.30947 0.30233 26 1PX -0.00002 0.00146 -0.05549 -0.17628 0.00046 27 1PY 0.00009 -0.00057 -0.04185 0.02536 0.20186 28 1PZ 0.00000 0.00022 -0.00997 -0.02983 0.00243 29 11 C 1S -0.00035 0.00705 0.18278 -0.33698 -0.29623 30 1PX -0.00034 0.00101 -0.08396 0.06615 0.10855 31 1PY -0.00022 0.00173 0.06300 -0.08904 -0.01074 32 1PZ -0.00006 0.00003 -0.01311 0.00982 0.01778 33 12 C 1S 0.00023 0.00582 0.18210 -0.33440 0.29851 34 1PX -0.00002 0.00040 -0.08758 0.07113 -0.10950 35 1PY 0.00017 -0.00166 -0.05665 0.08394 -0.00358 36 1PZ -0.00003 -0.00006 -0.01593 0.01364 -0.01916 37 13 H 1S 0.00019 0.00910 0.06450 -0.14776 -0.08417 38 14 H 1S -0.00004 0.00252 0.06112 -0.11548 -0.13599 39 15 H 1S 0.00118 0.00726 0.06418 -0.14668 0.08504 40 16 H 1S 0.00020 0.00199 0.06070 -0.11409 0.13640 41 17 S 1S 0.63481 0.01569 -0.00122 0.00382 -0.00054 42 1PX -0.01400 -0.46420 0.00496 -0.00530 -0.00037 43 1PY 0.18325 -0.12341 0.00147 -0.00201 0.00115 44 1PZ 0.08975 0.11992 -0.00176 0.00275 0.00006 45 1D 0 -0.05668 0.01292 -0.00016 0.00025 0.00009 46 1D+1 -0.05014 -0.03567 0.00073 -0.00138 0.00004 47 1D-1 -0.00311 0.00687 -0.00009 0.00014 0.00016 48 1D+2 0.07925 0.02805 -0.00053 0.00092 -0.00013 49 1D-2 0.05248 -0.05879 0.00073 -0.00101 -0.00050 50 18 O 1S 0.43558 0.59626 -0.00290 -0.00437 0.00048 51 1PX 0.23973 0.16681 -0.00775 0.01889 0.00012 52 1PY 0.00965 -0.02851 0.00053 -0.00099 0.00452 53 1PZ -0.08695 -0.07696 0.00131 -0.00229 0.00010 54 19 O 1S 0.46455 -0.57320 0.00722 -0.01046 -0.00081 55 1PX -0.23121 0.13457 -0.00131 0.00096 0.00010 56 1PY -0.12385 0.10889 -0.00099 0.00057 0.00036 57 1PZ 0.03099 -0.00109 -0.00004 0.00018 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.89078 -0.82455 -0.75652 -0.74909 -0.70690 1 1 C 1S 0.28625 0.28363 -0.08757 0.00390 0.23918 2 1PX 0.06179 -0.18766 0.09546 -0.00282 -0.09335 3 1PY -0.19079 0.13364 -0.20261 0.04612 -0.14089 4 1PZ 0.00907 -0.03059 0.01460 -0.00016 -0.01646 5 2 C 1S 0.27203 -0.21812 0.26476 -0.05349 -0.14901 6 1PX -0.19325 -0.15297 -0.04603 0.01926 -0.27877 7 1PY 0.02077 -0.00344 -0.20121 0.06179 0.03119 8 1PZ -0.03193 -0.02564 -0.00926 0.00369 -0.04631 9 3 C 1S -0.27233 -0.21769 0.26487 -0.05447 0.14856 10 1PX 0.19455 -0.15135 -0.03156 0.01157 0.28051 11 1PY 0.00665 0.01471 0.20359 -0.06293 0.00880 12 1PZ 0.03334 -0.02533 -0.00369 0.00138 0.04750 13 4 C 1S -0.28742 0.28279 -0.08767 0.00666 -0.24022 14 1PX -0.07493 -0.19615 0.10930 -0.00654 0.08439 15 1PY -0.18539 -0.12000 0.19497 -0.04405 -0.14780 16 1PZ -0.01384 -0.03391 0.01988 -0.00145 0.01340 17 5 H 1S 0.14216 0.19498 -0.04137 -0.00833 0.19931 18 6 H 1S 0.11180 -0.09225 0.24285 -0.06247 -0.08372 19 7 H 1S -0.11176 -0.09196 0.24249 -0.06292 0.08237 20 8 H 1S -0.14256 0.19428 -0.04147 -0.00629 -0.20046 21 9 C 1S -0.15408 -0.15788 -0.22035 0.06234 -0.19031 22 1PX -0.15762 0.24180 -0.04201 -0.01558 0.16928 23 1PY 0.10861 -0.07239 -0.29256 0.09512 0.10332 24 1PZ -0.02418 0.03912 -0.01006 -0.00166 0.02829 25 10 C 1S 0.15527 -0.15693 -0.21954 0.05928 0.19170 26 1PX 0.16479 0.24566 -0.02214 -0.02098 -0.16300 27 1PY 0.09650 0.05501 0.29534 -0.09561 0.11306 28 1PZ 0.02995 0.04300 -0.00030 -0.00488 -0.02777 29 11 C 1S -0.35350 0.29353 0.16318 -0.07538 0.25983 30 1PX 0.04224 0.10371 0.05475 -0.00160 0.20216 31 1PY -0.00949 -0.01007 -0.17263 0.05482 -0.07568 32 1PZ 0.00707 0.01687 0.00700 0.00012 0.03180 33 12 C 1S 0.35410 0.29315 0.16281 -0.07350 -0.26175 34 1PX -0.04317 0.10313 0.06569 -0.00178 -0.20568 35 1PY -0.00697 0.00206 0.16720 -0.05389 -0.06121 36 1PZ -0.00763 0.01763 0.01330 -0.00123 -0.03674 37 13 H 1S -0.13444 0.19534 0.07859 -0.01087 0.20383 38 14 H 1S -0.15910 0.14183 0.17895 -0.06857 0.17082 39 15 H 1S 0.13453 0.19470 0.07876 -0.00742 -0.20398 40 16 H 1S 0.15878 0.14118 0.17790 -0.06701 -0.17179 41 17 S 1S -0.00108 -0.02772 -0.13472 -0.49854 -0.00064 42 1PX -0.00048 0.00532 0.00076 -0.00771 0.00120 43 1PY 0.00279 0.00461 0.01597 0.05707 -0.01241 44 1PZ 0.00007 -0.00427 0.00472 0.02936 0.00037 45 1D 0 0.00017 -0.00079 -0.00275 -0.00971 -0.00062 46 1D+1 0.00010 0.00223 -0.00100 -0.00854 -0.00059 47 1D-1 0.00036 -0.00023 0.00000 0.00053 -0.00133 48 1D+2 -0.00030 -0.00113 0.00243 0.01226 0.00157 49 1D-2 -0.00104 0.00171 0.00288 0.00843 0.00359 50 18 O 1S 0.00075 0.03874 0.14095 0.50068 0.00271 51 1PX 0.00022 -0.04671 -0.08667 -0.26536 -0.00256 52 1PY 0.00950 0.00292 0.00900 0.03141 -0.03022 53 1PZ 0.00025 0.00778 0.03189 0.11577 0.00029 54 19 O 1S -0.00110 0.03167 0.13561 0.49883 0.00694 55 1PX -0.00002 0.00789 0.06055 0.23475 0.00480 56 1PY 0.00078 0.00604 0.04359 0.16852 -0.00282 57 1PZ 0.00005 -0.00137 -0.00374 -0.01167 -0.00049 11 12 13 14 15 O O O O O Eigenvalues -- -0.61808 -0.59478 -0.58138 -0.57315 -0.55891 1 1 C 1S -0.02694 0.02772 0.18213 0.01585 -0.01123 2 1PX 0.35420 -0.09700 -0.14352 0.02061 0.02408 3 1PY 0.13300 0.30394 -0.06917 -0.03268 -0.01338 4 1PZ 0.06008 -0.01440 -0.02483 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0.00000 0.00000 0.84861 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 1.90223 42 1PX 0.00000 0.77396 43 1PY 0.00000 0.00000 0.85899 44 1PZ 0.00000 0.00000 0.00000 0.78284 45 1D 0 0.00000 0.00000 0.00000 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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 1.46283 52 1PY 0.00000 1.65829 53 1PZ 0.00000 0.00000 1.59249 54 19 O 1S 0.00000 0.00000 0.00000 1.86877 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46233 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 1.63868 57 1PZ 0.00000 1.58748 Gross orbital populations: 1 1 1 C 1S 1.10644 2 1PX 1.04539 3 1PY 0.98868 4 1PZ 1.00048 5 2 C 1S 1.11407 6 1PX 0.98249 7 1PY 1.06874 8 1PZ 1.00423 9 3 C 1S 1.11416 10 1PX 0.98151 11 1PY 1.06843 12 1PZ 0.99990 13 4 C 1S 1.10636 14 1PX 1.04159 15 1PY 0.99379 16 1PZ 1.00418 17 5 H 1S 0.85627 18 6 H 1S 0.85211 19 7 H 1S 0.85196 20 8 H 1S 0.85575 21 9 C 1S 1.08874 22 1PX 0.94517 23 1PY 0.94975 24 1PZ 0.95661 25 10 C 1S 1.08875 26 1PX 0.94735 27 1PY 0.94969 28 1PZ 0.96264 29 11 C 1S 1.12748 30 1PX 1.09067 31 1PY 1.11183 32 1PZ 1.04243 33 12 C 1S 1.12826 34 1PX 1.08185 35 1PY 1.12117 36 1PZ 1.03283 37 13 H 1S 0.82142 38 14 H 1S 0.84963 39 15 H 1S 0.82071 40 16 H 1S 0.84861 41 17 S 1S 1.90223 42 1PX 0.77396 43 1PY 0.85899 44 1PZ 0.78284 45 1D 0 0.07477 46 1D+1 0.11851 47 1D-1 0.01766 48 1D+2 0.19789 49 1D-2 0.13168 50 18 O 1S 1.86844 51 1PX 1.46283 52 1PY 1.65829 53 1PZ 1.59249 54 19 O 1S 1.86877 55 1PX 1.46233 56 1PY 1.63868 57 1PZ 1.58748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140997 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169523 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856272 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852115 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855748 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.940270 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.948423 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.372409 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.364104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.820714 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848605 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.858544 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582052 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.557267 Mulliken charges: 1 1 C -0.140997 2 C -0.169523 3 C -0.164007 4 C -0.145929 5 H 0.143728 6 H 0.147885 7 H 0.148036 8 H 0.144252 9 C 0.059730 10 C 0.051577 11 C -0.372409 12 C -0.364104 13 H 0.178577 14 H 0.150365 15 H 0.179286 16 H 0.151395 17 S 1.141456 18 O -0.582052 19 O -0.557267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002731 2 C -0.021638 3 C -0.015971 4 C -0.001677 9 C 0.059730 10 C 0.051577 11 C -0.043467 12 C -0.033424 17 S 1.141456 18 O -0.582052 19 O -0.557267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5989 Y= -1.5644 Z= -0.8926 Tot= 1.8981 N-N= 3.072971937321D+02 E-N=-5.438842895063D+02 KE=-3.377864899699D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.200950 -0.888225 2 O -1.133862 -0.866993 3 O -1.078266 -1.096603 4 O -1.000517 -1.017390 5 O -0.978227 -0.998442 6 O -0.890777 -0.904040 7 O -0.824549 -0.847830 8 O -0.756515 -0.755767 9 O -0.749093 -0.590132 10 O -0.706899 -0.729908 11 O -0.618084 -0.618468 12 O -0.594783 -0.568685 13 O -0.581376 -0.602346 14 O -0.573150 -0.372314 15 O -0.558909 -0.366645 16 O -0.553993 -0.362541 17 O -0.517584 -0.518835 18 O -0.510030 -0.488291 19 O -0.492410 -0.519548 20 O -0.481803 -0.488293 21 O -0.475645 -0.477977 22 O -0.454460 -0.268236 23 O -0.453088 -0.268662 24 O -0.433938 -0.427834 25 O -0.415097 -0.434188 26 O -0.388576 -0.416205 27 O -0.386854 -0.411266 28 O -0.364702 -0.229107 29 O -0.307184 -0.354551 30 V -0.026753 -0.101892 31 V -0.016599 -0.307336 32 V 0.002602 -0.068486 33 V 0.049835 -0.263300 34 V 0.050196 -0.268685 35 V 0.100699 0.011666 36 V 0.106260 -0.231977 37 V 0.152103 -0.211521 38 V 0.154933 -0.207512 39 V 0.165937 -0.222839 40 V 0.178618 -0.191995 41 V 0.200009 -0.193558 42 V 0.208583 -0.213891 43 V 0.208981 -0.225779 44 V 0.223225 -0.206228 45 V 0.225503 -0.220314 46 V 0.229949 -0.228421 47 V 0.230297 -0.231524 48 V 0.233941 -0.183545 49 V 0.235150 -0.210603 50 V 0.239627 -0.218908 51 V 0.241182 -0.258692 52 V 0.256509 -0.248720 53 V 0.293911 -0.029215 54 V 0.301220 -0.100377 55 V 0.304455 -0.070743 56 V 0.316496 -0.077708 57 V 0.342454 -0.025718 Total kinetic energy from orbitals=-3.377864899699D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AR3015|16-Nov-20 17|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.226754513,-1.340121818 3,0.6171329294|C,-1.9634795102,-1.4933621437,1.0583915445|C,-2.6635383 781,0.7052745979,-0.58370163|C,-3.5869555126,-0.2090195991,-0.22957591 84|H,-4.0165041125,-2.0441371933,0.8722027025|H,-1.679835457,-2.332972 8999,1.6923766388|H,-2.9178808517,1.5564046222,-1.2150173129|H,-4.6226 798804,-0.1397093666,-0.5562877806|C,-0.8916510741,-0.5423471702,0.715 1618845|C,-1.2606579708,0.6154168817,-0.1424143645|C,0.3570363997,-0.7 364409859,1.1706793447|C,-0.3734939277,1.5537795435,-0.5120076793|H,1. 1829114436,-0.0674055744,0.9473770875|H,0.6415487204,-1.5676688637,1.7 952026405|H,0.6713366321,1.5372814473,-0.2149429407|H,-0.6234989858,2. 4007740608,-1.1307871203|S,4.1691050577,1.0638693273,-0.4773675476|O,2 .8663061395,1.1193493024,0.0500909674|O,5.075498781,1.906240832,-1.140 1024455||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0155968|RMSD=8.974e- 009|RMSF=2.273e-006|Dipole=0.4201517,-0.6151796,0.0520911|PG=C01 [X(C8 H8O2S1)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:29:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.226754513,-1.3401218183,0.6171329294 C,0,-1.9634795102,-1.4933621437,1.0583915445 C,0,-2.6635383781,0.7052745979,-0.58370163 C,0,-3.5869555126,-0.2090195991,-0.2295759184 H,0,-4.0165041125,-2.0441371933,0.8722027025 H,0,-1.679835457,-2.3329728999,1.6923766388 H,0,-2.9178808517,1.5564046222,-1.2150173129 H,0,-4.6226798804,-0.1397093666,-0.5562877806 C,0,-0.8916510741,-0.5423471702,0.7151618845 C,0,-1.2606579708,0.6154168817,-0.1424143645 C,0,0.3570363997,-0.7364409859,1.1706793447 C,0,-0.3734939277,1.5537795435,-0.5120076793 H,0,1.1829114436,-0.0674055744,0.9473770875 H,0,0.6415487204,-1.5676688637,1.7952026405 H,0,0.6713366321,1.5372814473,-0.2149429407 H,0,-0.6234989858,2.4007740608,-1.1307871203 S,0,4.1691050577,1.0638693273,-0.4773675476 O,0,2.8663061395,1.1193493024,0.0500909674 O,0,5.075498781,1.906240832,-1.1401024455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3469 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0882 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4873 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3433 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3432 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0779 calculate D2E/DX2 analytically ! ! R15 R(11,17) 4.5265 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0783 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.2501 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4066 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4037 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6777 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0221 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3002 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.4957 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.1765 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 116.3277 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4978 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 122.1845 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 116.3176 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6577 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.3133 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.029 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 117.1466 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.2618 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.5917 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 117.1553 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 120.2557 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 122.5889 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 123.24 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 123.5906 calculate D2E/DX2 analytically ! ! A21 A(9,11,17) 127.0084 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 113.1691 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 16.2037 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 107.1793 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.3247 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.6072 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.068 calculate D2E/DX2 analytically ! ! A28 A(12,15,18) 166.7167 calculate D2E/DX2 analytically ! ! A29 A(11,17,18) 25.7297 calculate D2E/DX2 analytically ! ! A30 A(11,17,19) 162.6282 calculate D2E/DX2 analytically ! ! A31 A(18,17,19) 138.7148 calculate D2E/DX2 analytically ! ! A32 A(15,18,17) 150.0739 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9447 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -0.0356 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0203 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 179.9995 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.1493 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.8902 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.8172 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.1432 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 0.3575 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -179.6411 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) -179.6237 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) 0.3777 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.9362 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0224 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) -0.0116 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) 179.947 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) 0.3343 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -179.585 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) -179.7374 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,12) 0.3433 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) -0.4891 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,12) 179.4282 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) 179.5094 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) -0.5733 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,13) 179.9632 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,14) -0.193 calculate D2E/DX2 analytically ! ! D27 D(2,9,11,17) 160.6561 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -0.0352 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 179.8086 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,17) -19.3424 calculate D2E/DX2 analytically ! ! D31 D(3,10,12,15) 179.9344 calculate D2E/DX2 analytically ! ! D32 D(3,10,12,16) 0.0777 calculate D2E/DX2 analytically ! ! D33 D(9,10,12,15) 0.0197 calculate D2E/DX2 analytically ! ! D34 D(9,10,12,16) -179.8371 calculate D2E/DX2 analytically ! ! D35 D(9,11,17,18) 55.3186 calculate D2E/DX2 analytically ! ! D36 D(9,11,17,19) 22.0119 calculate D2E/DX2 analytically ! ! D37 D(13,11,17,18) -26.9772 calculate D2E/DX2 analytically ! ! D38 D(13,11,17,19) -60.2839 calculate D2E/DX2 analytically ! ! D39 D(14,11,17,18) -141.3023 calculate D2E/DX2 analytically ! ! D40 D(14,11,17,19) -174.609 calculate D2E/DX2 analytically ! ! D41 D(10,12,15,18) 74.1167 calculate D2E/DX2 analytically ! ! D42 D(16,12,15,18) -106.013 calculate D2E/DX2 analytically ! ! D43 D(12,15,18,17) 61.5304 calculate D2E/DX2 analytically ! ! D44 D(11,17,18,15) -110.53 calculate D2E/DX2 analytically ! ! D45 D(19,17,18,15) 55.0822 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226755 -1.340122 0.617133 2 6 0 -1.963480 -1.493362 1.058392 3 6 0 -2.663538 0.705275 -0.583702 4 6 0 -3.586956 -0.209020 -0.229576 5 1 0 -4.016504 -2.044137 0.872203 6 1 0 -1.679835 -2.332973 1.692377 7 1 0 -2.917881 1.556405 -1.215017 8 1 0 -4.622680 -0.139709 -0.556288 9 6 0 -0.891651 -0.542347 0.715162 10 6 0 -1.260658 0.615417 -0.142414 11 6 0 0.357036 -0.736441 1.170679 12 6 0 -0.373494 1.553780 -0.512008 13 1 0 1.182911 -0.067406 0.947377 14 1 0 0.641549 -1.567669 1.795203 15 1 0 0.671337 1.537281 -0.214943 16 1 0 -0.623499 2.400774 -1.130787 17 16 0 4.169105 1.063869 -0.477368 18 8 0 2.866306 1.119349 0.050091 19 8 0 5.075499 1.906241 -1.140102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.437799 2.832059 0.000000 4 C 1.458099 2.438046 1.346862 0.000000 5 H 1.088303 2.133759 3.392556 2.183136 0.000000 6 H 2.129521 1.089650 3.921626 3.441248 2.493217 7 H 3.441227 3.921779 1.089804 2.129666 4.304342 8 H 2.183235 3.392773 2.133772 1.088241 2.456599 9 C 2.469567 1.473449 2.526498 2.875466 3.470554 10 C 2.875166 2.526429 1.473391 2.469606 3.961990 11 C 3.676194 2.443426 3.778924 4.218289 4.574605 12 C 4.217905 3.778794 2.443236 3.676080 5.304014 13 H 4.601524 3.456219 4.211462 4.914967 5.563006 14 H 4.050111 2.708244 4.663589 4.881179 4.772463 15 H 4.915986 4.212889 3.456821 4.602481 5.998691 16 H 4.881236 4.663941 2.708465 4.050343 5.939839 17 S 7.853397 6.819573 6.842873 7.863722 8.859190 18 O 6.595144 5.582988 5.581427 6.594495 7.619488 19 O 9.085932 8.120215 7.851407 8.963342 10.115304 6 7 8 9 10 6 H 0.000000 7 H 5.011283 0.000000 8 H 4.304327 2.493405 0.000000 9 C 2.186898 3.497993 3.962231 0.000000 10 C 3.497881 2.186852 3.470547 1.487286 0.000000 11 C 2.640062 4.655510 5.304345 1.343275 2.483681 12 C 4.655393 2.639722 4.574434 2.483582 1.343199 13 H 3.726009 4.912149 5.997593 2.140865 2.761326 14 H 2.446444 5.611666 5.939754 2.137399 3.484051 15 H 4.913730 3.725989 5.563760 2.762767 2.141891 16 H 5.611993 2.446271 4.772584 3.484451 2.137838 17 S 7.103269 7.142275 8.874137 5.441811 5.458537 18 O 5.939952 5.937031 7.618257 4.162427 4.162071 19 O 8.463357 8.001382 9.928818 6.711517 6.542820 11 12 13 14 15 11 C 0.000000 12 C 2.934318 0.000000 13 H 1.086067 2.679635 0.000000 14 H 1.077922 4.012103 1.806287 0.000000 15 H 2.681147 1.086366 2.046391 3.698958 0.000000 16 H 4.012520 1.078328 3.697810 5.090216 1.805821 17 S 4.526482 4.569072 3.496717 4.953102 3.539402 18 O 3.316038 3.316774 2.246626 3.900644 2.250067 19 O 5.881103 5.496385 4.837880 6.351691 4.515384 16 17 18 19 16 H 0.000000 17 S 5.018299 0.000000 18 O 3.900675 1.406618 0.000000 19 O 5.720422 1.403694 2.629884 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 -4.016314 -0.646080 -0.272458 2 6 0 -2.898250 -1.374706 -0.090547 3 6 0 -2.800479 1.455409 -0.052569 4 6 0 -3.965837 0.811034 -0.254458 5 1 0 -4.986975 -1.109912 -0.437016 6 1 0 -2.920781 -2.464078 -0.100555 7 1 0 -2.747183 2.543774 -0.035428 8 1 0 -4.901366 1.345036 -0.409045 9 6 0 -1.582406 -0.750320 0.132493 10 6 0 -1.532115 0.735893 0.158219 11 6 0 -0.490675 -1.514279 0.302433 12 6 0 -0.393371 1.417771 0.364351 13 1 0 0.501702 -1.105772 0.469318 14 1 0 -0.509066 -2.591971 0.289781 15 1 0 0.568182 0.938752 0.526050 16 1 0 -0.338482 2.494423 0.388796 17 16 0 3.826381 -0.244948 -0.188350 18 8 0 2.530476 -0.148083 0.350003 19 8 0 4.993094 0.530656 -0.275389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9055959 0.2999328 0.2749458 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -7.589734015032 -1.220913644954 -0.514871206584 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 -5.476899474136 -2.597818782604 -0.171109264126 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 -5.292137823807 2.750324610818 -0.099340132867 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 -7.494345826803 1.532632553019 -0.480855116384 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 H5 Shell 5 S 6 bf 17 - 17 -9.424017766300 -2.097429218273 -0.825841159743 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 H6 Shell 6 S 6 bf 18 - 18 -5.519475662643 -4.656431901587 -0.190022087987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -5.191423186639 4.807035767574 -0.066949136591 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 20 - 20 -9.262239246961 2.541749562901 -0.772983449389 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 C9 Shell 9 SP 6 bf 21 - 24 -2.990313382442 -1.417899612999 0.250374837081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -2.895277104561 1.390636301379 0.298991228844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.927241867996 -2.861573414346 0.571516445113 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 C12 Shell 12 SP 6 bf 33 - 36 -0.743364215853 2.679198487150 0.688523734922 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 H13 Shell 13 S 6 bf 37 - 37 0.948079772065 -2.089606164269 0.886882619127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.961995005551 -4.898114442662 0.547607132923 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 1.073708619496 1.773984542773 0.994090429585 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 -0.639637605165 4.713776156697 0.734717368575 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 7.230811375579 -0.462883710938 -0.355930180034 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 4.781906842146 -0.279836796904 0.661410456459 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 9.435580699879 1.002793807788 -0.520410705453 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 307.2971937321 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_napth_TS_endo_1.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) = -0.155967995398E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=4.73D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.53D-02 Max=1.06D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.40D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.83D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.46D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.17D-04 Max=4.06D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.19D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.26D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=5.21D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=1.06D-06 Max=9.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.81D-07 Max=2.96D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.83D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.31D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 98.94 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 -- -1.20095 -1.13386 -1.07827 -1.00052 -0.97823 Alpha occ. eigenvalues -- -0.89078 -0.82455 -0.75652 -0.74909 -0.70690 Alpha occ. eigenvalues -- -0.61808 -0.59478 -0.58138 -0.57315 -0.55891 Alpha occ. eigenvalues -- -0.55399 -0.51758 -0.51003 -0.49241 -0.48180 Alpha occ. eigenvalues -- -0.47565 -0.45446 -0.45309 -0.43394 -0.41510 Alpha occ. eigenvalues -- -0.38858 -0.38685 -0.36470 -0.30718 Alpha virt. eigenvalues -- -0.02675 -0.01660 0.00260 0.04983 0.05020 Alpha virt. eigenvalues -- 0.10070 0.10626 0.15210 0.15493 0.16594 Alpha virt. eigenvalues -- 0.17862 0.20001 0.20858 0.20898 0.22322 Alpha virt. eigenvalues -- 0.22550 0.22995 0.23030 0.23394 0.23515 Alpha virt. eigenvalues -- 0.23963 0.24118 0.25651 0.29391 0.30122 Alpha virt. eigenvalues -- 0.30446 0.31650 0.34245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20095 -1.13386 -1.07827 -1.00052 -0.97823 1 1 C 1S 0.00004 0.00106 0.34174 0.36471 -0.18052 2 1PX 0.00002 0.00065 0.11638 0.02612 -0.08056 3 1PY 0.00000 0.00012 0.04320 0.05926 0.12690 4 1PZ 0.00000 0.00011 0.01971 0.00472 -0.01247 5 2 C 1S 0.00005 0.00203 0.35392 0.12784 -0.38544 6 1PX 0.00000 0.00090 0.00413 -0.17741 -0.03422 7 1PY 0.00002 0.00059 0.11861 0.05896 0.00061 8 1PZ 0.00000 0.00015 0.00138 -0.02919 -0.00537 9 3 C 1S 0.00009 0.00189 0.35310 0.12943 0.38562 10 1PX 0.00003 0.00076 -0.00418 -0.18016 0.03518 11 1PY -0.00001 -0.00067 -0.11852 -0.04575 -0.00203 12 1PZ 0.00001 0.00012 -0.00155 -0.03093 0.00615 13 4 C 1S 0.00004 0.00104 0.34117 0.36485 0.17909 14 1PX 0.00002 0.00062 0.11292 0.02235 0.08938 15 1PY 0.00000 -0.00018 -0.05196 -0.06087 0.12083 16 1PZ 0.00000 0.00010 0.01872 0.00335 0.01604 17 5 H 1S 0.00001 0.00023 0.10183 0.14293 -0.07337 18 6 H 1S 0.00002 0.00074 0.11121 0.02891 -0.17856 19 7 H 1S 0.00004 0.00066 0.11081 0.02965 0.17855 20 8 H 1S 0.00001 0.00023 0.10157 0.14286 0.07265 21 9 C 1S -0.00003 0.00554 0.38591 -0.31168 -0.29942 22 1PX -0.00013 0.00173 -0.05254 -0.17790 0.01405 23 1PY 0.00001 0.00020 0.04535 -0.01091 0.20165 24 1PZ -0.00002 0.00025 -0.00838 -0.02951 0.00481 25 10 C 1S 0.00011 0.00515 0.38511 -0.30947 0.30233 26 1PX -0.00002 0.00146 -0.05549 -0.17628 0.00046 27 1PY 0.00009 -0.00057 -0.04185 0.02536 0.20186 28 1PZ 0.00000 0.00022 -0.00997 -0.02983 0.00243 29 11 C 1S -0.00035 0.00705 0.18278 -0.33698 -0.29623 30 1PX -0.00034 0.00101 -0.08396 0.06615 0.10855 31 1PY -0.00022 0.00173 0.06300 -0.08904 -0.01074 32 1PZ -0.00006 0.00003 -0.01311 0.00982 0.01778 33 12 C 1S 0.00023 0.00582 0.18210 -0.33440 0.29851 34 1PX -0.00002 0.00040 -0.08758 0.07113 -0.10950 35 1PY 0.00017 -0.00166 -0.05665 0.08394 -0.00358 36 1PZ -0.00003 -0.00006 -0.01593 0.01364 -0.01916 37 13 H 1S 0.00019 0.00910 0.06450 -0.14776 -0.08417 38 14 H 1S -0.00004 0.00252 0.06112 -0.11548 -0.13599 39 15 H 1S 0.00118 0.00726 0.06418 -0.14668 0.08504 40 16 H 1S 0.00020 0.00199 0.06070 -0.11409 0.13640 41 17 S 1S 0.63481 0.01570 -0.00122 0.00382 -0.00054 42 1PX -0.01400 -0.46420 0.00496 -0.00530 -0.00037 43 1PY 0.18325 -0.12341 0.00147 -0.00201 0.00115 44 1PZ 0.08975 0.11992 -0.00176 0.00275 0.00006 45 1D 0 -0.05668 0.01292 -0.00016 0.00025 0.00009 46 1D+1 -0.05014 -0.03567 0.00073 -0.00138 0.00004 47 1D-1 -0.00311 0.00687 -0.00009 0.00014 0.00016 48 1D+2 0.07925 0.02805 -0.00053 0.00092 -0.00013 49 1D-2 0.05248 -0.05879 0.00073 -0.00101 -0.00050 50 18 O 1S 0.43558 0.59626 -0.00290 -0.00437 0.00048 51 1PX 0.23973 0.16681 -0.00775 0.01889 0.00012 52 1PY 0.00965 -0.02851 0.00053 -0.00099 0.00452 53 1PZ -0.08695 -0.07696 0.00131 -0.00229 0.00010 54 19 O 1S 0.46455 -0.57320 0.00722 -0.01046 -0.00081 55 1PX -0.23121 0.13457 -0.00131 0.00096 0.00010 56 1PY -0.12385 0.10889 -0.00099 0.00057 0.00036 57 1PZ 0.03099 -0.00109 -0.00004 0.00018 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.89078 -0.82455 -0.75652 -0.74909 -0.70690 1 1 C 1S 0.28625 0.28363 -0.08757 0.00390 0.23918 2 1PX 0.06179 -0.18766 0.09546 -0.00282 -0.09335 3 1PY -0.19079 0.13364 -0.20261 0.04612 -0.14089 4 1PZ 0.00907 -0.03059 0.01460 -0.00016 -0.01646 5 2 C 1S 0.27203 -0.21812 0.26476 -0.05349 -0.14901 6 1PX -0.19325 -0.15297 -0.04603 0.01926 -0.27877 7 1PY 0.02077 -0.00344 -0.20121 0.06179 0.03119 8 1PZ -0.03193 -0.02564 -0.00926 0.00369 -0.04631 9 3 C 1S -0.27233 -0.21769 0.26487 -0.05447 0.14856 10 1PX 0.19455 -0.15135 -0.03156 0.01157 0.28051 11 1PY 0.00665 0.01471 0.20359 -0.06293 0.00880 12 1PZ 0.03334 -0.02533 -0.00369 0.00138 0.04750 13 4 C 1S -0.28742 0.28279 -0.08767 0.00666 -0.24022 14 1PX -0.07493 -0.19615 0.10930 -0.00654 0.08439 15 1PY -0.18539 -0.12000 0.19497 -0.04405 -0.14780 16 1PZ -0.01384 -0.03391 0.01988 -0.00145 0.01340 17 5 H 1S 0.14216 0.19498 -0.04137 -0.00833 0.19931 18 6 H 1S 0.11180 -0.09225 0.24285 -0.06247 -0.08372 19 7 H 1S -0.11176 -0.09196 0.24249 -0.06292 0.08237 20 8 H 1S -0.14256 0.19428 -0.04147 -0.00629 -0.20046 21 9 C 1S -0.15408 -0.15788 -0.22035 0.06234 -0.19031 22 1PX -0.15762 0.24180 -0.04201 -0.01558 0.16928 23 1PY 0.10861 -0.07239 -0.29256 0.09512 0.10332 24 1PZ -0.02418 0.03912 -0.01006 -0.00166 0.02829 25 10 C 1S 0.15527 -0.15693 -0.21954 0.05928 0.19170 26 1PX 0.16479 0.24566 -0.02214 -0.02098 -0.16300 27 1PY 0.09650 0.05501 0.29534 -0.09561 0.11306 28 1PZ 0.02995 0.04300 -0.00030 -0.00488 -0.02777 29 11 C 1S -0.35350 0.29353 0.16318 -0.07538 0.25983 30 1PX 0.04224 0.10371 0.05475 -0.00160 0.20216 31 1PY -0.00949 -0.01007 -0.17263 0.05482 -0.07568 32 1PZ 0.00707 0.01687 0.00700 0.00012 0.03180 33 12 C 1S 0.35410 0.29315 0.16281 -0.07350 -0.26175 34 1PX -0.04317 0.10313 0.06569 -0.00178 -0.20568 35 1PY -0.00697 0.00206 0.16720 -0.05389 -0.06121 36 1PZ -0.00763 0.01763 0.01330 -0.00123 -0.03674 37 13 H 1S -0.13444 0.19534 0.07859 -0.01087 0.20383 38 14 H 1S -0.15910 0.14183 0.17895 -0.06857 0.17082 39 15 H 1S 0.13453 0.19470 0.07876 -0.00742 -0.20398 40 16 H 1S 0.15878 0.14118 0.17790 -0.06701 -0.17179 41 17 S 1S -0.00108 -0.02772 -0.13472 -0.49854 -0.00064 42 1PX -0.00048 0.00532 0.00076 -0.00771 0.00120 43 1PY 0.00279 0.00461 0.01597 0.05707 -0.01241 44 1PZ 0.00007 -0.00427 0.00472 0.02936 0.00037 45 1D 0 0.00017 -0.00079 -0.00275 -0.00971 -0.00062 46 1D+1 0.00010 0.00223 -0.00100 -0.00854 -0.00059 47 1D-1 0.00036 -0.00023 0.00000 0.00053 -0.00133 48 1D+2 -0.00030 -0.00113 0.00243 0.01226 0.00157 49 1D-2 -0.00104 0.00171 0.00288 0.00843 0.00359 50 18 O 1S 0.00075 0.03874 0.14095 0.50068 0.00271 51 1PX 0.00022 -0.04671 -0.08667 -0.26536 -0.00256 52 1PY 0.00950 0.00292 0.00900 0.03141 -0.03022 53 1PZ 0.00025 0.00778 0.03189 0.11577 0.00029 54 19 O 1S -0.00110 0.03167 0.13561 0.49883 0.00694 55 1PX -0.00002 0.00789 0.06055 0.23475 0.00480 56 1PY 0.00078 0.00604 0.04359 0.16852 -0.00282 57 1PZ 0.00005 -0.00137 -0.00374 -0.01167 -0.00049 11 12 13 14 15 O O O O O Eigenvalues -- -0.61808 -0.59478 -0.58138 -0.57315 -0.55891 1 1 C 1S -0.02694 0.02772 0.18213 0.01585 -0.01123 2 1PX 0.35420 -0.09700 -0.14352 0.02061 0.02408 3 1PY 0.13300 0.30394 -0.06917 -0.03268 -0.01338 4 1PZ 0.06008 -0.01440 -0.02483 0.00351 0.00423 5 2 C 1S -0.00895 -0.06720 -0.16974 -0.01108 0.00517 6 1PX -0.05396 0.27811 -0.00465 -0.03695 -0.03634 7 1PY 0.28540 0.08450 0.22398 0.03409 -0.02818 8 1PZ -0.00713 0.04650 -0.00017 -0.00551 -0.00575 9 3 C 1S -0.01067 -0.06897 0.16866 0.01719 -0.00490 10 1PX -0.07418 0.27047 0.02881 -0.04041 -0.02536 11 1PY -0.28055 -0.10632 0.22075 0.02486 -0.04012 12 1PZ -0.01474 0.04583 0.00574 -0.00625 -0.00436 13 4 C 1S -0.02572 0.02932 -0.18178 -0.01836 0.01203 14 1PX 0.34230 -0.11916 0.13465 0.04348 0.02746 15 1PY -0.15793 -0.29527 -0.08728 0.01713 0.01718 16 1PZ 0.05658 -0.02187 0.02194 0.00774 0.00494 17 5 H 1S -0.26619 -0.01120 0.20452 0.00450 -0.01797 18 6 H 1S -0.18748 -0.08524 -0.24579 -0.03026 0.02402 19 7 H 1S -0.18823 -0.08725 0.24405 0.02477 -0.03326 20 8 H 1S -0.26413 -0.00937 -0.20445 -0.03077 -0.00489 21 9 C 1S -0.10197 0.02274 0.21379 0.01861 -0.03363 22 1PX -0.12921 -0.17370 0.13226 0.03405 0.01837 23 1PY 0.07801 -0.24849 -0.09112 0.01354 0.01812 24 1PZ -0.02091 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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 1PZ 1.03283 37 13 H 1S 0.00000 0.82142 38 14 H 1S 0.00000 0.00000 0.84963 39 15 H 1S 0.00000 0.00000 0.00000 0.82071 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84861 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 1.90223 42 1PX 0.00000 0.77396 43 1PY 0.00000 0.00000 0.85899 44 1PZ 0.00000 0.00000 0.00000 0.78284 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07477 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 0.11851 47 1D-1 0.00000 0.01766 48 1D+2 0.00000 0.00000 0.19789 49 1D-2 0.00000 0.00000 0.00000 0.13168 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86844 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 1.46283 52 1PY 0.00000 1.65829 53 1PZ 0.00000 0.00000 1.59249 54 19 O 1S 0.00000 0.00000 0.00000 1.86877 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46233 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 1.63868 57 1PZ 0.00000 1.58748 Gross orbital populations: 1 1 1 C 1S 1.10644 2 1PX 1.04539 3 1PY 0.98868 4 1PZ 1.00048 5 2 C 1S 1.11407 6 1PX 0.98249 7 1PY 1.06874 8 1PZ 1.00423 9 3 C 1S 1.11416 10 1PX 0.98151 11 1PY 1.06843 12 1PZ 0.99990 13 4 C 1S 1.10636 14 1PX 1.04159 15 1PY 0.99379 16 1PZ 1.00418 17 5 H 1S 0.85627 18 6 H 1S 0.85211 19 7 H 1S 0.85196 20 8 H 1S 0.85575 21 9 C 1S 1.08874 22 1PX 0.94517 23 1PY 0.94975 24 1PZ 0.95661 25 10 C 1S 1.08875 26 1PX 0.94735 27 1PY 0.94969 28 1PZ 0.96264 29 11 C 1S 1.12748 30 1PX 1.09067 31 1PY 1.11183 32 1PZ 1.04243 33 12 C 1S 1.12826 34 1PX 1.08185 35 1PY 1.12117 36 1PZ 1.03283 37 13 H 1S 0.82142 38 14 H 1S 0.84963 39 15 H 1S 0.82071 40 16 H 1S 0.84861 41 17 S 1S 1.90223 42 1PX 0.77396 43 1PY 0.85899 44 1PZ 0.78284 45 1D 0 0.07477 46 1D+1 0.11851 47 1D-1 0.01766 48 1D+2 0.19789 49 1D-2 0.13168 50 18 O 1S 1.86844 51 1PX 1.46283 52 1PY 1.65829 53 1PZ 1.59249 54 19 O 1S 1.86877 55 1PX 1.46233 56 1PY 1.63868 57 1PZ 1.58748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140997 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169523 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856272 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852115 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855748 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.940270 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.948422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.372409 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.364104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.820714 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848605 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.858544 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582052 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.557267 Mulliken charges: 1 1 C -0.140997 2 C -0.169523 3 C -0.164007 4 C -0.145929 5 H 0.143728 6 H 0.147885 7 H 0.148036 8 H 0.144252 9 C 0.059730 10 C 0.051578 11 C -0.372409 12 C -0.364104 13 H 0.178577 14 H 0.150365 15 H 0.179286 16 H 0.151395 17 S 1.141456 18 O -0.582052 19 O -0.557267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002731 2 C -0.021638 3 C -0.015971 4 C -0.001677 9 C 0.059730 10 C 0.051578 11 C -0.043467 12 C -0.033424 17 S 1.141456 18 O -0.582052 19 O -0.557267 APT charges: 1 1 C -0.159079 2 C -0.187780 3 C -0.175086 4 C -0.175458 5 H 0.177246 6 H 0.169187 7 H 0.168400 8 H 0.177497 9 C 0.069186 10 C 0.046895 11 C -0.489412 12 C -0.468176 13 H 0.218548 14 H 0.212713 15 H 0.217033 16 H 0.212458 17 S 1.325584 18 O -0.693161 19 O -0.646581 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018168 2 C -0.018593 3 C -0.006686 4 C 0.002038 9 C 0.069186 10 C 0.046895 11 C -0.058150 12 C -0.038685 17 S 1.325584 18 O -0.693161 19 O -0.646581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5989 Y= -1.5644 Z= -0.8926 Tot= 1.8981 N-N= 3.072971937321D+02 E-N=-5.438842894467D+02 KE=-3.377864899647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.200950 -0.888225 2 O -1.133862 -0.866993 3 O -1.078266 -1.096603 4 O -1.000517 -1.017390 5 O -0.978227 -0.998442 6 O -0.890777 -0.904040 7 O -0.824549 -0.847830 8 O -0.756515 -0.755767 9 O -0.749093 -0.590132 10 O -0.706899 -0.729908 11 O -0.618084 -0.618468 12 O -0.594783 -0.568685 13 O -0.581376 -0.602346 14 O -0.573150 -0.372314 15 O -0.558909 -0.366645 16 O -0.553993 -0.362542 17 O -0.517584 -0.518835 18 O -0.510030 -0.488291 19 O -0.492410 -0.519548 20 O -0.481803 -0.488293 21 O -0.475645 -0.477977 22 O -0.454460 -0.268236 23 O -0.453088 -0.268662 24 O -0.433938 -0.427834 25 O -0.415097 -0.434188 26 O -0.388576 -0.416205 27 O -0.386854 -0.411266 28 O -0.364702 -0.229107 29 O -0.307184 -0.354551 30 V -0.026753 -0.101892 31 V -0.016599 -0.307336 32 V 0.002602 -0.068486 33 V 0.049835 -0.263300 34 V 0.050196 -0.268685 35 V 0.100699 0.011666 36 V 0.106260 -0.231977 37 V 0.152103 -0.211521 38 V 0.154933 -0.207512 39 V 0.165937 -0.222839 40 V 0.178618 -0.191995 41 V 0.200009 -0.193558 42 V 0.208583 -0.213891 43 V 0.208981 -0.225779 44 V 0.223225 -0.206228 45 V 0.225503 -0.220314 46 V 0.229949 -0.228421 47 V 0.230297 -0.231524 48 V 0.233941 -0.183545 49 V 0.235150 -0.210603 50 V 0.239627 -0.218908 51 V 0.241182 -0.258692 52 V 0.256509 -0.248720 53 V 0.293911 -0.029215 54 V 0.301220 -0.100377 55 V 0.304455 -0.070743 56 V 0.316496 -0.077708 57 V 0.342454 -0.025718 Total kinetic energy from orbitals=-3.377864899647D+01 Exact polarizability: 158.427 9.036 113.325 7.171 0.187 25.057 Approx polarizability: 128.663 9.906 77.013 3.213 -0.974 19.634 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 --- -0.5623 -0.4666 -0.0189 0.0861 0.2620 1.3537 Low frequencies --- 3.8135 13.4655 16.7608 Diagonal vibrational polarizability: 952.7505955 583.1027706 4428.9619764 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 -- 3.8110 13.4654 16.7603 Red. masses -- 6.4694 14.6768 7.2221 Frc consts -- 0.0001 0.0016 0.0012 IR Inten -- 1.4473 16.3424 7.3572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.20 -0.04 0.08 0.03 -0.04 0.10 0.08 2 6 -0.07 0.00 0.07 -0.07 0.03 -0.03 -0.10 0.02 0.15 3 6 -0.08 0.00 0.04 0.06 0.03 0.02 0.14 0.02 -0.13 4 6 -0.10 -0.01 0.19 0.02 0.08 0.05 0.08 0.10 -0.08 5 1 -0.11 -0.02 0.32 -0.07 0.13 0.05 -0.08 0.16 0.14 6 1 -0.06 0.00 0.08 -0.11 0.03 -0.05 -0.19 0.02 0.26 7 1 -0.09 0.00 0.03 0.10 0.03 0.04 0.23 0.02 -0.25 8 1 -0.12 -0.02 0.29 0.04 0.12 0.10 0.13 0.16 -0.16 9 6 -0.04 0.01 -0.09 -0.03 -0.03 -0.07 -0.04 -0.07 0.05 10 6 -0.05 0.01 -0.11 0.03 -0.03 -0.04 0.07 -0.07 -0.02 11 6 -0.02 0.02 -0.21 -0.06 -0.08 -0.12 -0.09 -0.14 0.03 12 6 -0.03 0.02 -0.26 0.07 -0.08 -0.08 0.11 -0.14 0.01 13 1 0.00 0.03 -0.33 -0.03 -0.12 -0.14 -0.05 -0.21 -0.04 14 1 -0.01 0.02 -0.20 -0.10 -0.08 -0.13 -0.17 -0.14 0.09 15 1 -0.01 0.03 -0.37 0.06 -0.13 -0.13 0.06 -0.21 0.10 16 1 -0.03 0.02 -0.28 0.12 -0.08 -0.07 0.19 -0.15 -0.04 17 16 0.13 -0.03 0.09 0.14 -0.12 0.32 -0.01 0.10 -0.14 18 8 0.00 0.02 -0.25 0.02 -0.21 0.04 -0.01 -0.28 -0.05 19 8 0.12 0.00 0.23 -0.30 0.45 -0.48 -0.07 0.24 0.26 4 5 6 A A A Frequencies -- 39.2484 53.8292 62.0495 Red. masses -- 3.5332 7.4037 6.3665 Frc consts -- 0.0032 0.0126 0.0144 IR Inten -- 0.4168 6.3029 0.7392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.13 -0.02 -0.01 -0.14 0.12 -0.09 0.06 2 6 -0.05 -0.01 0.16 -0.04 0.00 0.02 0.18 0.00 0.06 3 6 0.03 0.00 -0.16 -0.06 0.00 -0.04 -0.02 0.01 -0.05 4 6 0.02 0.01 -0.09 -0.03 -0.01 -0.18 0.02 -0.08 -0.01 5 1 -0.06 0.01 0.26 0.00 -0.02 -0.23 0.15 -0.16 0.12 6 1 -0.08 -0.01 0.32 -0.04 0.00 0.07 0.26 0.00 0.12 7 1 0.07 0.00 -0.32 -0.07 0.00 -0.06 -0.10 0.01 -0.10 8 1 0.04 0.02 -0.20 -0.01 -0.02 -0.33 -0.01 -0.16 -0.04 9 6 -0.01 -0.02 -0.04 -0.06 0.01 0.13 0.14 0.11 -0.02 10 6 0.00 -0.02 0.00 -0.08 0.01 0.14 0.03 0.11 0.00 11 6 0.02 -0.02 -0.26 -0.06 0.03 0.19 0.21 0.18 -0.11 12 6 -0.03 -0.03 0.20 -0.11 0.02 0.30 -0.04 0.20 0.07 13 1 0.05 -0.03 -0.42 -0.07 0.04 0.21 0.19 0.25 -0.17 14 1 0.02 -0.02 -0.30 -0.05 0.03 0.18 0.29 0.18 -0.13 15 1 -0.06 -0.04 0.35 -0.12 0.03 0.38 -0.01 0.26 0.11 16 1 -0.02 -0.03 0.24 -0.13 0.02 0.31 -0.12 0.20 0.08 17 16 -0.01 0.01 0.03 0.16 -0.07 0.03 -0.09 -0.10 0.00 18 8 0.01 0.11 0.05 -0.02 0.02 -0.41 -0.15 -0.23 -0.10 19 8 0.03 -0.06 -0.06 0.07 0.07 -0.01 -0.19 0.06 0.10 7 8 9 A A A Frequencies -- 70.7103 197.5580 228.7589 Red. masses -- 10.0506 3.1766 20.1710 Frc consts -- 0.0296 0.0730 0.6219 IR Inten -- 6.1877 0.9838 50.6195 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.00 0.03 0.00 -0.16 0.01 -0.01 0.01 2 6 0.05 -0.01 -0.02 -0.03 0.00 0.18 0.02 0.00 0.00 3 6 0.20 -0.01 0.04 -0.03 0.00 0.18 0.00 0.00 -0.01 4 6 0.17 0.05 0.04 0.03 0.00 -0.16 0.00 -0.01 0.01 5 1 0.07 0.11 -0.02 0.06 0.00 -0.32 0.01 -0.01 0.01 6 1 -0.01 -0.01 -0.05 -0.06 0.00 0.39 0.03 0.00 -0.01 7 1 0.26 -0.02 0.07 -0.06 0.00 0.39 -0.01 0.00 -0.02 8 1 0.19 0.11 0.07 0.06 0.00 -0.32 0.00 -0.01 0.01 9 6 0.08 -0.08 0.01 -0.02 0.00 0.14 0.01 0.01 0.00 10 6 0.17 -0.09 0.00 -0.02 0.00 0.14 0.01 0.01 0.00 11 6 0.03 -0.15 0.04 0.02 0.00 -0.14 0.00 0.00 0.01 12 6 0.20 -0.14 -0.05 0.03 0.00 -0.14 0.00 0.02 0.01 13 1 0.05 -0.20 0.05 0.05 0.00 -0.27 0.02 -0.02 0.00 14 1 -0.03 -0.15 0.05 0.04 0.00 -0.24 0.00 0.00 0.01 15 1 0.19 -0.17 -0.09 0.05 0.01 -0.27 -0.01 0.01 0.00 16 1 0.25 -0.14 -0.06 0.04 0.01 -0.24 -0.01 0.02 0.01 17 16 -0.17 0.01 0.12 -0.01 0.00 0.00 -0.07 0.45 0.24 18 8 -0.33 0.34 -0.32 0.00 0.00 0.01 -0.23 -0.55 -0.18 19 8 -0.14 -0.05 0.02 0.00 0.00 0.00 0.33 -0.37 -0.30 10 11 12 A A A Frequencies -- 345.5756 389.8022 412.1714 Red. masses -- 2.5308 2.1348 2.3154 Frc consts -- 0.1781 0.1911 0.2318 IR Inten -- 0.2978 0.0001 9.6924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 0.17 -0.01 0.00 0.04 2 6 -0.03 -0.03 0.00 0.02 0.00 -0.10 0.02 0.00 -0.11 3 6 -0.03 0.03 0.00 -0.02 0.00 0.10 0.02 0.00 -0.11 4 6 -0.02 0.00 0.00 0.03 0.00 -0.17 -0.01 0.00 0.05 5 1 -0.03 0.01 0.00 -0.10 0.00 0.58 0.00 0.00 -0.02 6 1 -0.02 -0.03 0.00 0.02 0.00 -0.11 0.07 0.00 -0.46 7 1 -0.02 0.03 0.00 -0.01 0.00 0.11 0.08 0.00 -0.46 8 1 -0.03 -0.01 -0.01 0.10 0.01 -0.58 0.01 0.00 -0.02 9 6 -0.06 0.00 -0.01 0.02 0.00 -0.10 -0.04 -0.01 0.20 10 6 -0.06 0.00 -0.01 -0.02 0.00 0.10 -0.03 -0.01 0.20 11 6 0.10 0.23 0.02 0.00 0.00 0.03 0.01 0.00 -0.06 12 6 0.08 -0.24 0.01 0.00 0.00 -0.03 0.01 0.00 -0.06 13 1 0.01 0.48 0.01 -0.05 0.00 0.28 -0.02 0.01 0.11 14 1 0.37 0.23 0.06 0.02 0.00 -0.11 0.08 0.01 -0.45 15 1 -0.02 -0.48 -0.01 0.05 0.01 -0.28 -0.02 0.01 0.11 16 1 0.35 -0.26 0.05 -0.02 0.00 0.11 0.07 0.01 -0.46 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 13 14 15 A A A Frequencies -- 422.6328 475.4961 554.1812 Red. masses -- 2.9516 4.6818 6.8398 Frc consts -- 0.3106 0.6237 1.2377 IR Inten -- 2.0499 0.3127 1.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.17 0.11 0.03 -0.28 0.03 -0.05 2 6 -0.07 -0.02 -0.01 0.18 0.11 0.03 -0.04 0.36 0.00 3 6 0.06 -0.02 0.01 -0.17 0.12 -0.03 -0.06 -0.35 -0.01 4 6 0.00 0.12 0.00 -0.17 0.12 -0.03 -0.28 -0.01 -0.05 5 1 -0.03 0.18 -0.01 0.24 -0.05 0.04 -0.16 -0.20 -0.03 6 1 -0.22 -0.01 -0.02 0.09 0.10 0.01 -0.03 0.33 0.01 7 1 0.21 -0.03 0.05 -0.08 0.11 -0.03 -0.05 -0.33 -0.01 8 1 0.04 0.18 0.02 -0.24 -0.03 -0.04 -0.15 0.21 -0.02 9 6 0.02 -0.19 0.00 0.19 -0.01 0.04 0.16 0.01 0.03 10 6 -0.03 -0.18 -0.01 -0.19 0.00 -0.03 0.16 -0.03 0.03 11 6 0.18 0.03 0.03 0.10 -0.18 0.01 0.16 -0.03 0.03 12 6 -0.17 0.05 -0.03 -0.11 -0.17 -0.02 0.16 0.01 0.03 13 1 0.08 0.31 0.01 0.18 -0.41 0.03 0.16 -0.03 0.05 14 1 0.47 0.03 0.08 -0.14 -0.18 -0.04 0.17 -0.02 0.01 15 1 -0.05 0.32 -0.01 -0.21 -0.39 -0.04 0.16 0.01 0.04 16 1 -0.47 0.07 -0.07 0.13 -0.19 0.01 0.16 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 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 16 17 18 A A A Frequencies -- 589.4881 606.0625 707.3535 Red. masses -- 1.0642 1.1181 2.6234 Frc consts -- 0.2179 0.2420 0.7734 IR Inten -- 14.9069 0.0154 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.01 0.00 0.06 2 6 0.00 0.00 0.02 0.01 0.00 -0.05 0.00 0.00 -0.02 3 6 0.00 0.00 0.02 -0.01 0.00 0.05 0.00 0.00 0.02 4 6 0.00 0.00 -0.01 0.01 0.00 -0.04 0.01 0.00 -0.06 5 1 -0.02 0.00 0.11 -0.02 0.00 0.11 -0.01 0.00 0.06 6 1 -0.04 0.00 0.24 0.03 0.00 -0.20 0.08 0.00 -0.46 7 1 -0.04 0.00 0.24 -0.04 0.00 0.21 -0.08 0.00 0.46 8 1 -0.02 0.00 0.12 0.02 0.00 -0.11 0.01 0.00 -0.06 9 6 0.01 0.00 -0.04 0.00 0.00 0.03 -0.04 0.00 0.26 10 6 0.01 0.00 -0.04 0.01 0.00 -0.03 0.04 0.00 -0.26 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 13 1 -0.08 -0.01 0.48 0.08 0.01 -0.46 -0.01 0.00 0.09 14 1 0.07 0.00 -0.45 -0.07 0.00 0.44 0.07 0.00 -0.44 15 1 -0.08 0.00 0.46 -0.08 0.00 0.48 0.02 0.00 -0.09 16 1 0.07 0.01 -0.43 0.08 0.01 -0.46 -0.07 -0.01 0.43 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 19 20 21 A A A Frequencies -- 805.5765 818.2025 837.3552 Red. masses -- 1.2637 6.0647 3.4321 Frc consts -- 0.4832 2.3921 1.4178 IR Inten -- 70.1268 2.1019 0.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.32 0.16 0.06 0.06 0.02 0.01 2 6 0.01 0.00 -0.07 0.06 -0.23 0.01 0.12 0.15 0.02 3 6 0.01 0.00 -0.07 -0.08 -0.23 -0.01 0.11 -0.16 0.02 4 6 0.01 0.00 -0.05 -0.30 0.18 -0.05 0.06 -0.02 0.01 5 1 -0.09 0.00 0.59 0.34 0.04 0.03 0.13 -0.11 0.02 6 1 -0.05 0.00 0.31 -0.10 -0.21 -0.03 0.26 0.14 0.04 7 1 -0.05 0.00 0.31 0.09 -0.22 0.00 0.25 -0.16 0.04 8 1 -0.10 0.00 0.59 -0.33 0.07 -0.08 0.14 0.10 0.03 9 6 -0.01 0.00 0.06 -0.13 0.00 -0.03 -0.04 0.16 -0.01 10 6 -0.01 0.00 0.06 0.13 -0.01 0.02 -0.06 -0.16 -0.01 11 6 0.00 0.00 0.00 -0.15 0.06 -0.02 -0.12 0.15 -0.02 12 6 0.00 0.00 0.00 0.15 0.05 0.03 -0.13 -0.14 -0.02 13 1 0.02 0.00 -0.16 -0.21 0.22 -0.02 -0.04 -0.11 -0.01 14 1 -0.01 0.00 0.07 -0.02 0.07 -0.01 -0.48 0.15 -0.08 15 1 0.03 0.00 -0.16 0.22 0.21 0.05 -0.03 0.11 0.00 16 1 -0.01 0.00 0.07 0.02 0.07 0.01 -0.49 -0.11 -0.09 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 22 23 24 A A A Frequencies -- 895.4398 954.8472 958.4213 Red. masses -- 1.5261 1.5668 1.5554 Frc consts -- 0.7210 0.8416 0.8418 IR Inten -- 0.0023 6.9165 3.4146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.04 -0.02 -0.01 0.01 -0.02 0.00 2 6 -0.02 0.00 0.10 -0.05 -0.07 -0.01 0.05 0.10 0.02 3 6 0.02 0.00 -0.10 -0.05 0.09 -0.01 -0.04 0.09 0.00 4 6 0.01 0.00 -0.08 -0.04 0.02 -0.01 0.00 -0.03 -0.01 5 1 0.06 0.00 -0.39 -0.07 0.04 0.00 0.08 -0.17 0.04 6 1 0.09 0.00 -0.55 -0.04 -0.06 -0.02 0.12 0.08 -0.02 7 1 -0.09 0.00 0.55 -0.06 0.08 -0.02 -0.09 0.08 -0.06 8 1 -0.07 0.00 0.39 -0.09 -0.06 0.00 -0.08 -0.16 0.02 9 6 0.01 0.00 -0.08 0.02 0.01 0.00 -0.03 -0.02 -0.01 10 6 -0.01 0.00 0.08 0.03 -0.02 0.00 0.02 -0.02 0.00 11 6 0.00 0.00 0.00 0.08 0.07 0.01 -0.08 -0.08 -0.01 12 6 0.00 0.00 0.00 0.09 -0.09 0.01 0.06 -0.07 0.01 13 1 -0.02 0.00 0.10 0.23 -0.41 0.03 -0.26 0.46 -0.03 14 1 -0.01 0.00 0.06 -0.39 0.05 -0.06 0.46 -0.05 0.07 15 1 0.02 0.00 -0.09 0.31 0.46 0.06 0.23 0.36 0.05 16 1 0.01 0.00 -0.05 -0.47 -0.02 -0.08 -0.39 -0.02 -0.06 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 25 26 27 A A A Frequencies -- 958.9697 982.9543 993.5439 Red. masses -- 1.4531 1.6683 16.3867 Frc consts -- 0.7873 0.9497 9.5305 IR Inten -- 0.0813 0.0035 12.3217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 0.02 0.00 -0.14 0.00 0.00 0.00 2 6 0.02 0.01 -0.11 -0.02 0.00 0.10 0.00 0.01 0.00 3 6 0.02 0.01 -0.11 0.02 0.00 -0.10 0.00 -0.01 0.00 4 6 -0.01 0.00 0.08 -0.02 0.00 0.14 0.00 0.00 0.00 5 1 0.07 -0.01 -0.41 -0.09 0.00 0.56 0.01 -0.01 0.01 6 1 -0.08 0.00 0.53 0.06 0.00 -0.37 0.01 0.01 -0.01 7 1 -0.10 0.00 0.54 -0.06 0.00 0.37 0.00 0.00 -0.01 8 1 0.06 -0.01 -0.41 0.09 0.00 -0.56 0.00 0.00 0.01 9 6 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 10 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 12 6 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 13 1 0.00 0.02 -0.09 -0.01 0.00 0.06 -0.02 0.04 -0.04 14 1 0.03 0.00 -0.01 -0.01 0.00 0.04 0.04 -0.01 -0.04 15 1 0.04 0.04 -0.09 0.01 0.00 -0.06 -0.02 -0.03 -0.04 16 1 -0.03 0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.17 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.00 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 -0.34 0.07 28 29 30 A A A Frequencies -- 1036.2820 1044.8912 1099.3233 Red. masses -- 1.3770 1.3487 1.8750 Frc consts -- 0.8712 0.8676 1.3350 IR Inten -- 3.4337 187.4562 3.4374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.16 0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.07 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.06 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.16 0.01 5 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.34 0.00 6 1 0.01 0.00 -0.06 0.01 0.00 -0.05 -0.57 0.08 -0.09 7 1 -0.01 0.00 0.04 0.01 0.00 -0.06 -0.57 -0.04 -0.10 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.33 -0.01 9 6 0.01 0.00 -0.05 0.01 0.00 -0.03 -0.01 -0.03 0.00 10 6 -0.01 0.00 0.04 0.01 0.00 -0.04 -0.01 0.03 0.00 11 6 -0.02 0.00 0.13 -0.02 0.00 0.10 0.01 0.02 0.00 12 6 0.02 0.00 -0.10 -0.02 0.00 0.13 0.01 -0.02 0.00 13 1 0.09 0.01 -0.56 0.07 0.00 -0.43 0.03 -0.04 0.00 14 1 0.08 0.00 -0.52 0.07 0.00 -0.41 -0.07 0.01 -0.01 15 1 -0.08 -0.01 0.43 0.10 0.01 -0.55 0.03 0.04 0.01 16 1 -0.07 -0.01 0.40 0.09 0.01 -0.53 -0.07 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1163.5546 1194.8694 1267.5296 Red. masses -- 1.4197 1.0632 1.3559 Frc consts -- 1.1325 0.8944 1.2835 IR Inten -- 18.0885 3.6946 0.1673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.01 -0.07 0.00 -0.02 0.00 0.00 0.01 0.03 0.00 3 6 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.01 0.03 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 1 -0.23 0.51 -0.04 -0.27 0.57 -0.04 -0.01 0.04 0.00 6 1 0.31 -0.07 0.05 0.30 0.00 0.05 0.66 0.01 0.11 7 1 -0.31 -0.04 -0.05 0.30 -0.03 0.05 -0.66 0.06 -0.11 8 1 0.27 0.49 0.05 -0.30 -0.55 -0.06 0.01 0.04 0.00 9 6 0.06 0.08 0.01 0.02 0.04 0.00 -0.07 -0.09 -0.01 10 6 -0.05 0.08 -0.01 0.02 -0.04 0.00 0.06 -0.09 0.01 11 6 -0.01 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 12 6 0.00 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 13 1 -0.04 0.07 0.00 -0.02 0.04 0.00 0.03 -0.07 0.00 14 1 0.23 -0.04 0.04 0.04 0.00 0.01 -0.15 0.02 -0.02 15 1 0.04 0.07 0.01 -0.02 -0.03 0.00 -0.04 -0.07 -0.01 16 1 -0.24 -0.02 -0.04 0.04 0.00 0.01 0.15 0.01 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 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 34 35 36 A A A Frequencies -- 1280.5914 1313.7986 1329.2971 Red. masses -- 20.7797 1.2234 1.1575 Frc consts -- 20.0775 1.2442 1.2051 IR Inten -- 301.3410 7.9456 31.1783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.02 -0.04 0.00 2 6 0.00 0.00 0.00 0.07 0.03 0.01 0.02 -0.02 0.00 3 6 0.00 0.00 0.00 -0.06 0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 0.04 0.00 5 1 0.01 -0.02 0.00 -0.15 0.33 -0.02 -0.06 0.05 -0.01 6 1 -0.02 0.00 0.00 -0.16 0.02 -0.03 -0.20 -0.01 -0.03 7 1 -0.03 0.00 0.00 0.16 0.01 0.03 -0.19 0.03 -0.03 8 1 0.01 0.01 0.00 0.18 0.32 0.03 -0.05 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 0.02 0.01 10 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 -0.02 0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 13 1 0.01 0.01 0.01 -0.13 0.35 -0.02 -0.17 0.48 -0.02 14 1 -0.01 0.00 0.00 -0.41 0.00 -0.07 -0.44 -0.01 -0.07 15 1 0.00 -0.02 0.01 0.16 0.36 0.03 -0.20 -0.46 -0.04 16 1 -0.03 0.00 0.00 0.43 -0.03 0.07 -0.43 0.04 -0.07 17 16 0.52 0.14 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.53 0.04 0.22 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.50 -0.33 0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.5846 1377.3501 1415.8286 Red. masses -- 1.5505 1.8096 6.0055 Frc consts -- 1.6762 2.0227 7.0929 IR Inten -- 3.3220 2.8821 18.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.03 0.12 0.01 0.01 0.21 0.00 2 6 0.08 0.05 0.01 -0.06 0.02 -0.01 -0.19 -0.13 -0.03 3 6 -0.08 0.06 -0.01 -0.06 -0.01 -0.01 -0.18 0.14 -0.03 4 6 -0.03 -0.06 -0.01 0.02 -0.12 0.00 0.00 -0.21 0.00 5 1 -0.15 0.34 -0.02 0.12 -0.12 0.02 0.23 -0.37 0.04 6 1 -0.20 0.04 -0.03 0.54 0.01 0.09 0.09 -0.06 0.02 7 1 0.21 0.03 0.04 0.53 -0.05 0.09 0.10 0.06 0.02 8 1 0.17 0.33 0.03 0.13 0.11 0.02 0.25 0.35 0.05 9 6 -0.07 -0.04 -0.01 -0.05 -0.10 -0.01 0.20 0.30 0.04 10 6 0.07 -0.05 0.01 -0.04 0.11 -0.01 0.17 -0.31 0.03 11 6 -0.04 0.05 -0.01 0.06 -0.02 0.01 -0.04 -0.02 -0.01 12 6 0.04 0.05 0.01 0.06 0.01 0.01 -0.04 0.03 -0.01 13 1 0.13 -0.42 0.02 -0.03 0.18 0.00 -0.06 0.14 -0.01 14 1 0.32 0.03 0.05 -0.32 -0.03 -0.05 0.21 0.02 0.03 15 1 -0.16 -0.40 -0.03 -0.04 -0.17 -0.01 -0.07 -0.14 -0.01 16 1 -0.31 0.06 -0.05 -0.31 0.05 -0.05 0.21 -0.03 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 40 41 42 A A A Frequencies -- 1715.1163 1748.4148 1748.8755 Red. masses -- 10.1054 9.6791 9.5100 Frc consts -- 17.5142 17.4331 17.1375 IR Inten -- 1.1191 0.3849 0.5726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.31 -0.05 0.01 0.04 0.00 -0.26 0.19 -0.04 2 6 0.39 -0.19 0.06 -0.03 -0.02 0.00 0.23 -0.14 0.04 3 6 0.40 0.16 0.07 0.16 0.10 0.03 -0.17 -0.07 -0.03 4 6 -0.32 -0.29 -0.06 -0.21 -0.15 -0.04 0.18 0.08 0.03 5 1 -0.22 0.06 -0.04 -0.05 0.08 -0.01 -0.08 -0.17 -0.01 6 1 -0.04 -0.16 -0.01 0.08 -0.02 0.01 0.07 -0.13 0.01 7 1 -0.03 0.17 0.00 0.12 0.11 0.02 0.01 -0.07 0.00 8 1 -0.22 -0.05 -0.04 -0.09 0.09 -0.01 0.00 -0.17 0.00 9 6 -0.13 0.08 -0.02 0.18 -0.20 0.03 0.42 -0.31 0.07 10 6 -0.14 -0.07 -0.03 0.47 0.34 0.09 -0.13 -0.03 -0.02 11 6 0.07 -0.06 0.01 -0.15 0.12 -0.02 -0.37 0.25 -0.06 12 6 0.07 0.06 0.01 -0.41 -0.24 -0.07 0.12 0.06 0.02 13 1 0.02 0.01 0.00 -0.09 -0.04 -0.01 -0.22 -0.12 -0.04 14 1 0.01 -0.06 0.00 -0.03 0.10 0.00 0.02 0.24 0.01 15 1 0.03 -0.02 0.00 -0.22 0.14 -0.03 0.07 -0.05 0.01 16 1 0.02 0.06 0.00 -0.03 -0.25 -0.01 -0.03 0.07 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1765.5710 2705.4404 2708.4418 Red. masses -- 9.7955 1.0911 1.0926 Frc consts -- 17.9906 4.7053 4.7221 IR Inten -- 1.0957 30.3930 210.3288 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.18 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 0.15 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.28 -0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.19 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 6 1 0.11 0.14 0.02 0.00 0.03 0.00 0.00 -0.03 0.00 7 1 -0.10 0.15 -0.02 0.00 0.04 0.00 0.00 0.01 0.00 8 1 -0.03 0.20 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 9 6 0.30 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.29 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.19 0.13 -0.03 0.03 0.03 0.01 -0.06 -0.05 -0.01 12 6 0.19 0.11 0.03 -0.05 0.06 -0.01 -0.03 0.03 0.00 13 1 -0.10 -0.04 -0.02 -0.38 -0.14 -0.06 0.73 0.25 0.12 14 1 0.02 0.13 0.00 0.02 -0.19 0.00 -0.03 0.41 0.00 15 1 0.09 -0.05 0.01 0.72 -0.31 0.12 0.36 -0.15 0.06 16 1 -0.01 0.13 0.00 -0.06 -0.39 -0.02 -0.03 -0.22 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2745.9184 2749.5131 2756.7049 Red. masses -- 1.0696 1.0690 1.0731 Frc consts -- 4.7517 4.7613 4.8047 IR Inten -- 83.0278 32.2020 67.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 -0.01 2 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.03 0.00 4 6 -0.03 0.02 0.00 0.02 0.00 0.00 0.04 -0.02 0.01 5 1 -0.37 -0.17 -0.06 -0.34 -0.16 -0.06 0.49 0.23 0.08 6 1 0.01 0.53 0.00 0.01 0.63 0.01 0.01 0.44 0.00 7 1 0.03 0.59 0.01 -0.03 -0.60 -0.01 0.02 0.41 0.01 8 1 0.38 -0.21 0.06 -0.27 0.15 -0.04 -0.49 0.27 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.01 0.01 0.04 0.01 0.01 0.04 0.02 0.01 14 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 15 1 -0.04 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.02 -0.01 16 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2765.1703 2773.0795 2781.3037 Red. masses -- 1.0795 1.0587 1.0584 Frc consts -- 4.8631 4.7968 4.8240 IR Inten -- 223.6701 275.0003 111.6859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.54 0.25 0.09 0.04 0.02 0.01 0.10 0.05 0.02 6 1 0.01 0.34 0.00 0.00 0.04 0.00 0.00 0.11 0.00 7 1 -0.02 -0.32 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 8 1 0.52 -0.29 0.09 -0.06 0.04 -0.01 0.10 -0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.02 -0.04 0.00 0.03 -0.04 0.00 12 6 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.03 0.03 0.01 13 1 0.06 0.03 0.01 -0.26 -0.12 -0.04 -0.32 -0.14 -0.05 14 1 0.00 -0.13 0.00 0.00 0.59 0.01 0.00 0.64 0.01 15 1 0.07 -0.03 0.01 0.29 -0.15 0.05 -0.28 0.14 -0.05 16 1 0.01 0.14 0.00 0.05 0.66 0.02 -0.04 -0.56 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 621.126026017.152296563.98953 X 1.00000 -0.00028 0.00283 Y 0.00027 1.00000 0.00185 Z -0.00283 -0.00185 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13945 0.01439 0.01320 Rotational constants (GHZ): 2.90560 0.29993 0.27495 Zero-point vibrational energy 342345.6 (Joules/Mol) 81.82256 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.48 19.37 24.11 56.47 77.45 (Kelvin) 89.28 101.74 284.24 329.13 497.21 560.84 593.02 608.07 684.13 797.34 848.14 871.99 1017.72 1159.04 1177.21 1204.77 1288.34 1373.81 1378.95 1379.74 1414.25 1429.49 1490.98 1503.36 1581.68 1674.09 1719.15 1823.69 1842.48 1890.26 1912.56 1948.94 1981.70 2037.06 2467.67 2515.58 2516.24 2540.26 3892.52 3896.84 3950.76 3955.93 3966.28 3978.46 3989.84 4001.67 Zero-point correction= 0.130393 (Hartree/Particle) Thermal correction to Energy= 0.143164 Thermal correction to Enthalpy= 0.144109 Thermal correction to Gibbs Free Energy= 0.083337 Sum of electronic and zero-point Energies= 0.114796 Sum of electronic and thermal Energies= 0.127568 Sum of electronic and thermal Enthalpies= 0.128512 Sum of electronic and thermal Free Energies= 0.067740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.837 41.598 127.904 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.573 Vibrational 88.060 35.636 55.066 Vibration 1 0.593 1.987 9.928 Vibration 2 0.593 1.987 7.420 Vibration 3 0.593 1.986 6.985 Vibration 4 0.594 1.981 5.297 Vibration 5 0.596 1.976 4.672 Vibration 6 0.597 1.972 4.391 Vibration 7 0.598 1.968 4.133 Vibration 8 0.637 1.843 2.156 Vibration 9 0.651 1.797 1.889 Vibration 10 0.724 1.584 1.186 Vibration 11 0.758 1.492 1.001 Vibration 12 0.776 1.444 0.919 Vibration 13 0.785 1.421 0.883 Vibration 14 0.832 1.304 0.722 Vibration 15 0.910 1.131 0.536 Vibration 16 0.947 1.054 0.468 Vibration 17 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.465191D-38 -38.332368 -88.263540 Total V=0 0.440468D+22 21.643915 49.836955 Vib (Bot) 0.306480D-52 -52.513598 -120.917028 Vib (Bot) 1 0.543744D+02 1.735394 3.995893 Vib (Bot) 2 0.153867D+02 1.187145 2.733502 Vib (Bot) 3 0.123607D+02 1.092042 2.514520 Vib (Bot) 4 0.527194D+01 0.721971 1.662399 Vib (Bot) 5 0.383887D+01 0.584204 1.345179 Vib (Bot) 6 0.332722D+01 0.522082 1.202138 Vib (Bot) 7 0.291645D+01 0.464855 1.070367 Vib (Bot) 8 0.101024D+01 0.004423 0.010185 Vib (Bot) 9 0.861453D+00 -0.064768 -0.149135 Vib (Bot) 10 0.535417D+00 -0.271308 -0.624710 Vib (Bot) 11 0.460635D+00 -0.336643 -0.775149 Vib (Bot) 12 0.428546D+00 -0.368003 -0.847357 Vib (Bot) 13 0.414628D+00 -0.382341 -0.880373 Vib (Bot) 14 0.353087D+00 -0.452119 -1.041042 Vib (Bot) 15 0.282041D+00 -0.549687 -1.265702 Vib (Bot) 16 0.256039D+00 -0.591694 -1.362427 Vib (Bot) 17 0.244839D+00 -0.611119 -1.407153 Vib (V=0) 0.290192D+08 7.462685 17.183467 Vib (V=0) 1 0.548767D+02 1.739388 4.005089 Vib (V=0) 2 0.158948D+02 1.201255 2.765992 Vib (V=0) 3 0.128708D+02 1.109605 2.554960 Vib (V=0) 4 0.579560D+01 0.763098 1.757099 Vib (V=0) 5 0.437130D+01 0.640610 1.475060 Vib (V=0) 6 0.386458D+01 0.587103 1.351854 Vib (V=0) 7 0.345900D+01 0.538951 1.240979 Vib (V=0) 8 0.162720D+01 0.211441 0.486861 Vib (V=0) 9 0.149604D+01 0.174944 0.402824 Vib (V=0) 10 0.123258D+01 0.090815 0.209108 Vib (V=0) 11 0.117984D+01 0.071824 0.165380 Vib (V=0) 12 0.115852D+01 0.063904 0.147145 Vib (V=0) 13 0.114955D+01 0.060528 0.139372 Vib (V=0) 14 0.111210D+01 0.046145 0.106253 Vib (V=0) 15 0.107406D+01 0.031029 0.071448 Vib (V=0) 16 0.106174D+01 0.026020 0.059912 Vib (V=0) 17 0.105673D+01 0.023963 0.055178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.177303D+07 6.248716 14.388200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000197 -0.000000583 0.000000425 2 6 -0.000000583 -0.000000199 -0.000000111 3 6 -0.000000200 0.000000158 -0.000000180 4 6 -0.000000682 -0.000000162 -0.000000122 5 1 0.000000016 -0.000000025 0.000000041 6 1 0.000000086 -0.000000178 0.000000060 7 1 0.000000083 0.000000040 0.000000029 8 1 -0.000000035 -0.000000009 0.000000013 9 6 0.000003994 -0.000004085 0.000001437 10 6 -0.000001494 -0.000004113 0.000002553 11 6 -0.000007417 0.000005279 -0.000004224 12 6 0.000001600 0.000001992 -0.000000333 13 1 0.000001665 -0.000000530 0.000001567 14 1 -0.000000853 0.000001158 -0.000000042 15 1 0.000003370 0.000000696 -0.000001214 16 1 0.000000006 0.000000106 -0.000000015 17 16 0.000000142 -0.000003822 -0.000007160 18 8 0.000000038 0.000003128 0.000004073 19 8 0.000000066 0.000001149 0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007417 RMS 0.000002271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006424 RMS 0.000001135 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00001 0.00001 0.00020 0.00028 0.00053 Eigenvalues --- 0.00111 0.00264 0.00509 0.00745 0.00969 Eigenvalues --- 0.01329 0.01491 0.01877 0.02020 0.02200 Eigenvalues --- 0.02261 0.02280 0.02770 0.02950 0.03033 Eigenvalues --- 0.03050 0.03520 0.05810 0.09027 0.10421 Eigenvalues --- 0.10852 0.10947 0.11126 0.11215 0.14024 Eigenvalues --- 0.14615 0.14752 0.16506 0.24447 0.25963 Eigenvalues --- 0.26206 0.26249 0.27461 0.27785 0.27847 Eigenvalues --- 0.28062 0.33028 0.38208 0.39031 0.41990 Eigenvalues --- 0.50145 0.55060 0.66241 0.69330 0.71237 Eigenvalues --- 0.75020 Quadratic step=3.103D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.319D-07. Angle between NR and scaled steps= 0.30 degrees. Angle between quadratic step and forces= 77.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03461548 RMS(Int)= 0.00211170 Iteration 2 RMS(Cart)= 0.00143315 RMS(Int)= 0.00046200 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00046199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 -0.00001 0.00000 2.54522 R2 2.75541 0.00000 0.00000 0.00001 0.00003 2.75544 R3 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R4 2.05914 0.00000 0.00000 0.00002 0.00002 2.05916 R5 2.78442 0.00000 0.00000 0.00000 -0.00002 2.78440 R6 2.54520 0.00000 0.00000 0.00000 0.00001 2.54522 R7 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R8 2.78431 0.00000 0.00000 0.00001 0.00000 2.78431 R9 2.05648 0.00000 0.00000 0.00003 0.00003 2.05650 R10 2.81056 0.00000 0.00000 0.00001 -0.00044 2.81012 R11 2.53842 -0.00001 0.00000 -0.00002 -0.00031 2.53811 R12 2.53828 0.00001 0.00000 0.00001 -0.00016 2.53812 R13 2.05237 0.00000 0.00000 0.00001 0.00001 2.05238 R14 2.03698 0.00000 0.00000 0.00005 0.00005 2.03703 R15 8.55381 0.00000 0.00000 -0.04122 -0.04117 8.51264 R16 2.05293 0.00000 0.00000 -0.00006 0.00018 2.05311 R17 2.03774 0.00000 0.00000 0.00001 0.00001 2.03776 R18 4.25201 0.00000 0.00000 0.00170 0.00197 4.25398 R19 2.65812 0.00000 0.00000 0.00009 0.00019 2.65831 R20 2.65260 0.00000 0.00000 0.00005 0.00005 2.65265 A1 2.10622 0.00000 0.00000 -0.00001 -0.00004 2.10619 A2 2.12969 0.00000 0.00000 0.00000 0.00002 2.12970 A3 2.04727 0.00000 0.00000 0.00001 0.00002 2.04730 A4 2.12050 0.00000 0.00000 0.00000 0.00003 2.12053 A5 2.13238 0.00000 0.00000 0.00000 -0.00007 2.13231 A6 2.03030 0.00000 0.00000 0.00000 0.00004 2.03034 A7 2.12054 0.00000 0.00000 0.00000 0.00002 2.12056 A8 2.13252 0.00000 0.00000 -0.00001 -0.00006 2.13246 A9 2.03012 0.00000 0.00000 0.00001 0.00004 2.03016 A10 2.10587 0.00000 0.00000 0.00002 0.00000 2.10587 A11 2.04750 0.00000 0.00000 -0.00001 0.00000 2.04751 A12 2.12981 0.00000 0.00000 -0.00001 0.00000 2.12981 A13 2.04459 0.00000 0.00000 0.00000 0.00011 2.04471 A14 2.09896 0.00000 0.00000 -0.00002 0.00026 2.09923 A15 2.13963 0.00000 0.00000 0.00001 -0.00038 2.13925 A16 2.04475 0.00000 0.00000 -0.00001 0.00005 2.04479 A17 2.09886 0.00000 0.00000 -0.00002 0.00018 2.09904 A18 2.13958 0.00000 0.00000 0.00003 -0.00023 2.13935 A19 2.15094 0.00000 0.00000 0.00018 0.00171 2.15266 A20 2.15706 0.00000 0.00000 -0.00002 -0.00030 2.15677 A21 2.21672 0.00000 0.00000 -0.01592 -0.01739 2.19932 A22 1.97517 0.00000 0.00000 -0.00017 -0.00142 1.97376 A23 0.28281 0.00000 0.00000 0.03472 0.03539 0.31820 A24 1.87063 0.00000 0.00000 0.00470 0.00552 1.87615 A25 2.15242 0.00000 0.00000 0.00005 0.00041 2.15283 A26 2.15735 0.00000 0.00000 -0.00003 -0.00021 2.15714 A27 1.97341 0.00000 0.00000 -0.00002 -0.00020 1.97321 A28 2.90976 0.00000 0.00000 -0.03325 -0.03326 2.87650 A29 0.44907 0.00000 0.00000 0.02160 0.02332 0.47238 A30 2.83840 0.00000 0.00000 0.01797 0.01866 2.85706 A31 2.42103 0.00000 0.00000 -0.00031 -0.00139 2.41964 A32 2.61928 0.00000 0.00000 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:29:07 2017.