Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-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; 1/11=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 -4.80701 -0.61768 0. C -3.36123 -0.61768 0. C -2.66254 0.57276 0. C -3.38903 1.77524 0.00013 C -4.779 1.77524 0.00025 C -5.50555 0.57278 0.00025 C -5.23401 -2.0114 -0.00023 C -2.93425 -2.01124 -0.00014 H -1.56375 0.58929 -0.00015 H -2.84307 2.73049 0.00015 H -5.325 2.73045 0.00049 H -6.60431 0.58948 0.00045 S -4.08438 -2.82288 -0.00032 O -4.01772 -3.82738 1.48148 O -4.06266 -4.27904 -1.00962 H -2.35154 -2.21037 -0.87519 H -2.35166 -2.21058 0.87493 H -5.81665 -2.21047 -0.87533 H -5.81671 -2.21074 0.87477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.4072 estimate D2E/DX2 ! ! R14 R(7,18) 1.07 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,13) 1.4077 estimate D2E/DX2 ! ! R17 R(8,16) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.7914 estimate D2E/DX2 ! ! R20 R(13,15) 1.7719 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 108.183 estimate D2E/DX2 ! ! A20 A(1,7,18) 109.7261 estimate D2E/DX2 ! ! A21 A(1,7,19) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,18) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.7261 estimate D2E/DX2 ! ! A24 A(18,7,19) 109.731 estimate D2E/DX2 ! ! A25 A(2,8,13) 108.1756 estimate D2E/DX2 ! ! A26 A(2,8,16) 109.7276 estimate D2E/DX2 ! ! A27 A(2,8,17) 109.7276 estimate D2E/DX2 ! ! A28 A(13,8,16) 109.7276 estimate D2E/DX2 ! ! A29 A(13,8,17) 109.7276 estimate D2E/DX2 ! ! A30 A(16,8,17) 109.7325 estimate D2E/DX2 ! ! A31 A(7,13,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,13,14) 110.7139 estimate D2E/DX2 ! ! A33 A(7,13,15) 118.9453 estimate D2E/DX2 ! ! A34 A(8,13,14) 107.0254 estimate D2E/DX2 ! ! A35 A(8,13,15) 117.6389 estimate D2E/DX2 ! ! A36 A(14,13,15) 90.5672 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 0.0018 estimate D2E/DX2 ! ! D10 D(2,1,7,18) -119.6802 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 119.6838 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -179.9951 estimate D2E/DX2 ! ! D13 D(6,1,7,18) 60.3229 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -60.313 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,13) 0.0041 estimate D2E/DX2 ! ! D20 D(1,2,8,16) 119.6843 estimate D2E/DX2 ! ! D21 D(1,2,8,17) -119.6761 estimate D2E/DX2 ! ! D22 D(3,2,8,13) -179.989 estimate D2E/DX2 ! ! D23 D(3,2,8,16) -60.3088 estimate D2E/DX2 ! ! D24 D(3,2,8,17) 60.3308 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,13,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,13,14) 117.8196 estimate D2E/DX2 ! ! D39 D(1,7,13,15) -139.399 estimate D2E/DX2 ! ! D40 D(18,7,13,8) 119.6828 estimate D2E/DX2 ! ! D41 D(18,7,13,14) -122.4984 estimate D2E/DX2 ! ! D42 D(18,7,13,15) -19.717 estimate D2E/DX2 ! ! D43 D(19,7,13,8) -119.6813 estimate D2E/DX2 ! ! D44 D(19,7,13,14) -1.8625 estimate D2E/DX2 ! ! D45 D(19,7,13,15) 100.9189 estimate D2E/DX2 ! ! D46 D(2,8,13,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,13,14) -120.1006 estimate D2E/DX2 ! ! D48 D(2,8,13,15) 139.9932 estimate D2E/DX2 ! ! D49 D(16,8,13,7) -119.6832 estimate D2E/DX2 ! ! D50 D(16,8,13,14) 120.2192 estimate D2E/DX2 ! ! D51 D(16,8,13,15) 20.313 estimate D2E/DX2 ! ! D52 D(17,8,13,7) 119.6771 estimate D2E/DX2 ! ! D53 D(17,8,13,14) -0.4204 estimate D2E/DX2 ! ! D54 D(17,8,13,15) -100.3266 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.807006 -0.617685 0.000000 2 6 0 -3.361227 -0.617685 0.000000 3 6 0 -2.662539 0.572755 0.000000 4 6 0 -3.389034 1.775243 0.000130 5 6 0 -4.778997 1.775242 0.000247 6 6 0 -5.505547 0.572777 0.000252 7 6 0 -5.234010 -2.011404 -0.000230 8 6 0 -2.934250 -2.011244 -0.000143 9 1 0 -1.563752 0.589288 -0.000147 10 1 0 -2.843067 2.730485 0.000150 11 1 0 -5.325002 2.730451 0.000485 12 1 0 -6.604309 0.589479 0.000454 13 16 0 -4.084385 -2.822884 -0.000322 14 8 0 -4.017724 -3.827383 1.481483 15 8 0 -4.062660 -4.279037 -1.009615 16 1 0 -2.351540 -2.210366 -0.875186 17 1 0 -2.351659 -2.210582 0.874930 18 1 0 -5.816655 -2.210472 -0.875328 19 1 0 -5.816707 -2.210744 0.874771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 S 2.320578 2.320746 3.681306 4.650407 4.650296 14 O 3.622143 3.595545 4.836584 5.829158 5.844913 15 O 3.870255 3.862232 5.149714 6.174761 6.179584 16 H 3.054815 2.078954 2.934013 4.210422 4.748052 17 H 3.054759 2.078954 2.934129 4.210490 4.748035 18 H 2.079077 3.054881 4.296627 4.748231 4.210615 19 H 2.079077 3.054906 4.296728 4.748336 4.210668 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 S 3.681062 1.407174 1.407683 4.242229 5.690411 14 O 4.875354 2.640569 2.582149 5.265377 6.824940 15 O 5.161575 2.744646 2.726762 5.564545 7.186128 16 H 4.296514 3.018902 1.070000 3.037164 5.041807 17 H 4.296412 3.018861 1.070000 3.037406 5.041911 18 H 2.934264 1.070000 3.018924 5.166409 5.832816 19 H 2.934212 1.070000 3.018913 5.166555 5.832945 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 S 5.690225 4.241962 0.000000 14 O 6.848907 5.328465 1.791426 0.000000 15 O 7.193520 5.584144 1.771871 2.532109 0.000000 16 H 5.832662 5.166422 2.035514 3.308293 2.688012 17 H 5.832601 5.166244 2.035514 2.399526 3.279869 18 H 5.041973 3.037617 2.035054 3.377145 2.715418 19 H 5.041980 3.037433 2.035054 2.493584 3.302337 16 17 18 19 16 H 0.000000 17 H 1.750116 0.000000 18 H 3.465115 3.881958 0.000000 19 H 3.881976 3.465048 1.750099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701122 0.726699 -0.023224 2 6 0 0.691933 -0.718969 -0.038629 3 6 0 1.877735 -1.425384 -0.025823 4 6 0 3.084638 -0.706806 0.002503 5 6 0 3.093469 0.683048 0.017430 6 6 0 1.895821 1.417402 0.004722 7 6 0 -0.689648 1.162782 -0.042613 8 6 0 -0.704106 -1.136803 -0.067027 9 1 0 1.887284 -2.524193 -0.037396 10 1 0 4.036251 -1.258975 0.012956 11 1 0 4.051986 1.222765 0.039735 12 1 0 1.919501 2.515968 0.016915 13 16 0 -1.508298 0.018551 -0.068758 14 8 0 -2.538363 -0.057164 1.394950 15 8 0 -2.947110 0.016989 -1.102850 16 1 0 -0.891953 -1.708939 -0.951490 17 1 0 -0.922060 -1.727273 0.798271 18 1 0 -0.870034 1.755912 -0.914713 19 1 0 -0.900197 1.737511 0.835029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7116399 0.6742632 0.6103518 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.324928042568 1.373261747867 -0.043887463962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.307563562615 -1.358654332348 -0.072998377342 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 3.548403994794 -2.693585930232 -0.048798448009 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 5.829120983190 -1.335670658546 0.004730604016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.845809421333 1.290774266724 0.032938677586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.582583280255 2.678501794244 0.008922641612 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 C7 Shell 7 SP 6 bf 25 - 28 -1.303245864580 2.197339979168 -0.080526970100 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 C8 Shell 8 SP 6 bf 29 - 32 -1.330567556533 -2.148245818159 -0.126663364976 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 H9 Shell 9 S 6 bf 33 - 33 3.566449448900 -4.770033913017 -0.070668901847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.627409021717 -2.379118850583 0.024482658955 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 H11 Shell 11 S 6 bf 35 - 35 7.657143166141 2.310691343191 0.075088520941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.627330369163 4.754490924737 0.031964884020 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 S13 Shell 13 SPD 6 bf 37 - 45 -2.850270736073 0.035055965124 -0.129934584868 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 O14 Shell 14 SP 6 bf 46 - 49 -4.796811366780 -0.108025191591 2.636072903637 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 O15 Shell 15 SP 6 bf 50 - 53 -5.569230739858 0.032104748434 -2.084084877179 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 H16 Shell 16 S 6 bf 54 - 54 -1.685547601316 -3.229426469456 -1.798054925267 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 H17 Shell 17 S 6 bf 55 - 55 -1.742440321208 -3.264072846185 1.508513381354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.644125479131 3.318192072285 -1.728557255321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.701125155845 3.283419549981 1.577976990436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3685575821 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) = 0.256795095176 A.U. after 21 cycles NFock= 20 Conv=0.39D-08 -V/T= 1.0075 ********************************************************************** 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 -- -1.35110 -1.15135 -1.09723 -1.00060 -0.99982 Alpha occ. eigenvalues -- -0.87174 -0.82605 -0.82267 -0.81567 -0.75742 Alpha occ. eigenvalues -- -0.69993 -0.69225 -0.65446 -0.63480 -0.61984 Alpha occ. eigenvalues -- -0.59921 -0.58371 -0.58210 -0.53645 -0.51803 Alpha occ. eigenvalues -- -0.49927 -0.48976 -0.42752 -0.42014 -0.40338 Alpha occ. eigenvalues -- -0.33344 -0.32724 -0.30900 -0.29823 Alpha virt. eigenvalues -- -0.05627 -0.04899 0.02041 0.03310 0.03527 Alpha virt. eigenvalues -- 0.04655 0.08274 0.08402 0.10337 0.10951 Alpha virt. eigenvalues -- 0.11407 0.11768 0.12156 0.12653 0.12807 Alpha virt. eigenvalues -- 0.14258 0.14388 0.15278 0.15938 0.16299 Alpha virt. eigenvalues -- 0.16933 0.16998 0.17318 0.28123 0.28231 Alpha virt. eigenvalues -- 0.28822 0.30476 0.30601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.35110 -1.15135 -1.09723 -1.00060 -0.99982 1 1 C 1S 0.27143 0.29305 -0.24048 -0.36006 -0.11435 2 1PX -0.13546 0.17624 0.06527 -0.01010 -0.17443 3 1PY -0.06737 -0.05023 -0.15702 0.07018 -0.10924 4 1PZ -0.00423 0.00154 0.00074 0.00231 -0.00420 5 2 C 1S 0.27001 0.29330 0.24277 -0.33458 0.17481 6 1PX -0.13356 0.17589 -0.06903 0.01951 0.17230 7 1PY 0.06998 0.04773 -0.15387 -0.08835 -0.09779 8 1PZ -0.00278 0.00252 -0.00410 0.00120 0.00148 9 3 C 1S 0.04862 0.36692 0.18090 0.02352 0.45196 10 1PX -0.04448 0.01532 -0.07041 0.21466 0.01948 11 1PY 0.02796 0.14360 0.00678 0.00070 0.02078 12 1PZ -0.00070 0.00110 -0.00166 0.00393 -0.00029 13 4 C 1S 0.01181 0.38503 0.04796 0.40948 0.21375 14 1PX -0.01599 -0.12217 -0.03360 0.04884 -0.10698 15 1PY 0.00494 0.07496 -0.03703 0.08967 -0.18550 16 1PZ -0.00027 -0.00176 -0.00108 0.00142 -0.00409 17 5 C 1S 0.01183 0.38529 -0.04965 0.36636 -0.27927 18 1PX -0.01611 -0.12333 0.03339 0.06514 0.09490 19 1PY -0.00470 -0.07313 -0.03734 -0.12143 -0.16933 20 1PZ -0.00037 -0.00334 0.00028 -0.00049 0.00014 21 6 C 1S 0.04907 0.36773 -0.18238 -0.05543 -0.44925 22 1PX -0.04524 0.01361 0.06993 0.20835 -0.05556 23 1PY -0.02737 -0.14379 0.00564 0.00017 0.02058 24 1PZ -0.00129 -0.00197 0.00177 0.00395 -0.00001 25 7 C 1S 0.42078 -0.07101 -0.47076 0.05191 0.19253 26 1PX -0.01023 0.10175 -0.01128 -0.23773 -0.07415 27 1PY -0.17651 0.02699 -0.03581 -0.02564 0.00288 28 1PZ -0.00497 0.00264 0.00425 -0.00502 -0.00413 29 8 C 1S 0.41535 -0.06791 0.47188 0.01572 -0.19773 30 1PX -0.00732 0.10043 0.01043 -0.21910 0.11432 31 1PY 0.17660 -0.02844 -0.03078 0.02869 -0.00557 32 1PZ -0.00135 0.00202 -0.00488 -0.00345 0.00444 33 9 H 1S 0.01321 0.10012 0.07838 0.01260 0.18963 34 10 H 1S -0.00012 0.10895 0.01719 0.18115 0.09484 35 11 H 1S -0.00012 0.10904 -0.01781 0.16203 -0.12397 36 12 H 1S 0.01343 0.10049 -0.07915 -0.02053 -0.18941 37 13 S 1S 0.50507 -0.17048 0.00441 0.30896 -0.02966 38 1PX 0.21375 -0.00422 -0.00211 -0.07787 0.00905 39 1PY 0.00062 -0.00105 -0.31648 0.01617 0.17706 40 1PZ 0.00038 0.00099 -0.00254 -0.00370 0.00139 41 1D 0 -0.03856 0.00849 0.00012 -0.00527 0.00024 42 1D+1 -0.00069 -0.00007 -0.00088 0.00148 0.00037 43 1D-1 0.00078 -0.00023 0.00099 0.00006 -0.00075 44 1D+2 -0.00881 0.01184 -0.00036 -0.02491 0.00226 45 1D-2 0.00065 -0.00048 -0.06983 0.00407 0.03748 46 14 O 1S 0.03033 -0.02849 0.00640 0.10440 -0.01474 47 1PX 0.04587 -0.02111 0.00383 0.04833 -0.00684 48 1PY 0.00168 -0.00124 -0.03134 0.00524 0.01979 49 1PZ -0.04212 0.02743 -0.00463 -0.07414 0.00988 50 15 O 1S 0.01938 -0.03086 0.00244 0.13348 -0.01413 51 1PX 0.04740 -0.02964 0.00172 0.08085 -0.00837 52 1PY -0.00003 -0.00007 -0.02825 0.00177 0.01865 53 1PZ 0.02335 -0.01981 0.00096 0.05889 -0.00600 54 16 H 1S 0.13626 -0.02623 0.21128 0.01812 -0.09151 55 17 H 1S 0.13302 -0.02570 0.20405 0.01846 -0.08807 56 18 H 1S 0.13852 -0.02758 -0.21212 0.03485 0.08790 57 19 H 1S 0.13556 -0.02703 -0.20530 0.03429 0.08429 6 7 8 9 10 O O O O O Eigenvalues -- -0.87174 -0.82605 -0.82267 -0.81567 -0.75742 1 1 C 1S -0.01967 0.18241 0.26582 0.01589 0.08559 2 1PX 0.21632 0.00896 0.04086 0.03950 -0.11238 3 1PY 0.11548 -0.25244 0.18964 -0.14502 0.09524 4 1PZ 0.00283 -0.02773 0.01346 0.07249 0.02903 5 2 C 1S -0.02461 0.11563 -0.28684 0.08145 0.09220 6 1PX 0.21689 0.00621 -0.03785 0.05643 -0.10677 7 1PY -0.11507 0.29372 0.15481 0.10141 -0.09822 8 1PZ 0.00057 -0.02149 0.01350 0.07513 0.02690 9 3 C 1S 0.27060 -0.19923 -0.00302 -0.04301 -0.09537 10 1PX -0.06931 0.01492 0.33745 -0.05195 -0.08715 11 1PY -0.04931 0.15419 -0.02157 0.07041 -0.00723 12 1PZ -0.00286 -0.00498 0.00928 0.02246 0.00906 13 4 C 1S -0.20519 0.05986 0.29262 -0.05482 0.05853 14 1PX -0.17466 0.04634 0.02062 -0.02262 0.13906 15 1PY -0.16285 0.10104 -0.21076 0.05412 0.09956 16 1PZ -0.00476 -0.00052 -0.00103 0.00777 0.00744 17 5 C 1S -0.21196 -0.00839 -0.29730 0.01800 0.06863 18 1PX -0.17197 0.03936 -0.03032 -0.01504 0.14123 19 1PY 0.16046 -0.14835 -0.19268 -0.00436 -0.09477 20 1PZ -0.00128 -0.00325 -0.00115 0.00720 0.00541 21 6 C 1S 0.26749 -0.19644 0.03076 -0.05090 -0.10057 22 1PX -0.07494 -0.06533 -0.33405 0.03029 -0.07589 23 1PY 0.05066 -0.15644 0.00376 -0.06875 0.00810 24 1PZ -0.00191 -0.00984 -0.00246 0.02249 0.00948 25 7 C 1S -0.05452 -0.18569 -0.07666 -0.09792 0.13325 26 1PX -0.14814 0.05227 0.24950 -0.07071 0.18385 27 1PY 0.03135 -0.19263 0.01635 -0.12803 0.31705 28 1PZ -0.01040 -0.07217 0.04203 0.21336 0.08691 29 8 C 1S -0.05915 -0.17145 0.09424 -0.12860 0.12731 30 1PX -0.15208 -0.00500 -0.25399 -0.01009 0.17665 31 1PY -0.02738 0.19303 0.00152 0.12202 -0.31045 32 1PZ -0.01002 -0.06806 0.02633 0.21787 0.07976 33 9 H 1S 0.14622 -0.17727 0.01410 -0.06091 -0.03755 34 10 H 1S -0.12932 0.01904 0.20079 -0.05204 0.06937 35 11 H 1S -0.13328 -0.02716 -0.20117 -0.00148 0.07773 36 12 H 1S 0.14507 -0.17878 0.01025 -0.06226 -0.03982 37 13 S 1S 0.24500 0.11688 -0.00436 0.10996 -0.22197 38 1PX -0.22663 -0.10830 0.00694 -0.03773 -0.18264 39 1PY -0.00040 -0.01826 -0.18935 0.01867 -0.00469 40 1PZ -0.02886 -0.13374 0.05431 0.32730 0.07792 41 1D 0 0.01459 0.00761 0.00157 0.01716 0.02293 42 1D+1 0.00854 0.01591 -0.00469 -0.01851 0.00769 43 1D-1 -0.00074 -0.00048 0.00120 -0.00195 -0.00114 44 1D+2 -0.00546 0.04405 -0.00335 0.01063 0.01341 45 1D-2 0.00088 -0.00309 -0.02902 0.00545 0.00008 46 14 O 1S 0.22954 -0.01568 0.08572 0.63838 0.40880 47 1PX 0.05034 -0.01457 0.01992 0.13157 0.01003 48 1PY 0.00510 -0.00116 -0.02851 0.01249 0.00005 49 1PZ -0.10294 -0.02150 -0.01660 -0.13334 -0.01699 50 15 O 1S 0.42789 0.52227 -0.10155 -0.34344 0.41322 51 1PX 0.13079 0.11437 -0.02223 -0.07088 -0.02109 52 1PY 0.00041 -0.00205 -0.02887 0.00292 -0.00032 53 1PZ 0.09915 0.06651 -0.00761 0.00481 0.00541 54 16 H 1S 0.00781 -0.10176 0.05050 -0.19091 0.10898 55 17 H 1S 0.00166 -0.16021 0.07721 0.00736 0.17527 56 18 H 1S 0.01031 -0.11332 -0.06734 -0.17275 0.11456 57 19 H 1S 0.00296 -0.17329 -0.03313 0.02394 0.18176 11 12 13 14 15 O O O O O Eigenvalues -- -0.69993 -0.69225 -0.65446 -0.63480 -0.61984 1 1 C 1S 0.00486 0.02254 -0.14896 -0.00192 -0.09251 2 1PX -0.19548 -0.11624 0.24367 0.00265 -0.20926 3 1PY 0.01501 0.00982 -0.05313 0.00130 -0.16421 4 1PZ 0.10969 -0.19038 0.00148 -0.11567 -0.00968 5 2 C 1S 0.00397 0.02033 0.15644 -0.00100 -0.08587 6 1PX -0.18970 -0.10310 -0.24653 -0.00448 -0.20880 7 1PY -0.01522 -0.00453 -0.04779 -0.00219 0.16519 8 1PZ 0.10609 -0.18258 -0.00692 0.13704 -0.00765 9 3 C 1S 0.09092 0.04512 -0.19515 0.00183 0.00593 10 1PX 0.08585 0.03142 0.07170 0.00054 0.38960 11 1PY -0.25577 -0.15422 0.13287 -0.00093 0.09479 12 1PZ 0.04311 -0.07647 0.00246 0.06330 0.00463 13 4 C 1S 0.02213 0.01165 0.20510 -0.00121 0.01519 14 1PX 0.14040 0.11031 0.16561 -0.00538 -0.38212 15 1PY -0.20138 -0.10959 -0.12057 0.00115 -0.15510 16 1PZ 0.02056 -0.03462 0.00092 0.02026 -0.01016 17 5 C 1S 0.02486 0.02092 -0.20449 0.00134 0.00980 18 1PX 0.14516 0.11800 -0.14879 -0.00305 -0.38331 19 1PY 0.20100 0.11482 -0.11440 -0.00004 0.15776 20 1PZ 0.02528 -0.03292 -0.00421 -0.01407 -0.00664 21 6 C 1S 0.08834 0.03701 0.19460 -0.00167 0.01023 22 1PX 0.09186 0.04090 -0.07675 0.00341 0.38983 23 1PY 0.25458 0.15420 0.14456 -0.00338 -0.09011 24 1PZ 0.05002 -0.07606 -0.00156 -0.05246 0.00335 25 7 C 1S -0.05895 -0.04277 -0.04359 -0.00497 0.06575 26 1PX 0.17439 0.13630 -0.39720 0.01664 0.09050 27 1PY -0.21554 -0.09738 0.00800 0.01545 0.03938 28 1PZ 0.25164 -0.40343 -0.01767 -0.55406 -0.00263 29 8 C 1S -0.06175 -0.05022 0.04047 0.00812 0.06616 30 1PX 0.17256 0.12288 0.39956 -0.01725 0.09383 31 1PY 0.20066 0.10252 0.00304 0.00242 -0.02898 32 1PZ 0.23911 -0.36293 0.01068 0.58444 -0.00960 33 9 H 1S 0.20268 0.11906 -0.18381 0.00112 -0.05922 34 10 H 1S 0.15219 0.10150 0.23436 -0.00396 -0.16445 35 11 H 1S 0.15525 0.11118 -0.22223 -0.00134 -0.16981 36 12 H 1S 0.20236 0.11465 0.19084 -0.00347 -0.05032 37 13 S 1S -0.00935 -0.01317 -0.00073 -0.00120 -0.15685 38 1PX 0.06328 0.00517 -0.00132 0.00188 0.06186 39 1PY 0.00034 -0.00236 0.19383 -0.01598 -0.00255 40 1PZ 0.08312 -0.11809 0.00259 0.00676 0.00842 41 1D 0 -0.00293 0.00954 0.00017 -0.00199 -0.00699 42 1D+1 0.03321 -0.05158 -0.00049 0.00121 -0.00258 43 1D-1 0.00094 -0.00385 -0.00277 -0.09433 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0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.82571 37 13 S 1S 0.00000 1.18111 38 1PX 0.00000 0.00000 0.68794 39 1PY 0.00000 0.00000 0.00000 0.62919 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.72207 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.04970 42 1D+1 0.00000 0.06184 43 1D-1 0.00000 0.00000 0.02666 44 1D+2 0.00000 0.00000 0.00000 0.03641 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.08842 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.96712 47 1PX 0.00000 1.68984 48 1PY 0.00000 0.00000 1.92791 49 1PZ 0.00000 0.00000 0.00000 1.50505 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.96695 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.38258 52 1PY 0.00000 1.91829 53 1PZ 0.00000 0.00000 1.74429 54 16 H 1S 0.00000 0.00000 0.00000 0.69687 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.66465 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.69690 57 19 H 1S 0.00000 0.66919 Gross orbital populations: 1 1 1 C 1S 1.07061 2 1PX 0.88222 3 1PY 0.94990 4 1PZ 1.05861 5 2 C 1S 1.07147 6 1PX 0.88445 7 1PY 0.94937 8 1PZ 1.05028 9 3 C 1S 1.10668 10 1PX 0.96231 11 1PY 1.08165 12 1PZ 0.98940 13 4 C 1S 1.10935 14 1PX 1.04288 15 1PY 0.99544 16 1PZ 0.97236 17 5 C 1S 1.10914 18 1PX 1.04414 19 1PY 0.99462 20 1PZ 0.97628 21 6 C 1S 1.10649 22 1PX 0.96176 23 1PY 1.08105 24 1PZ 0.98755 25 7 C 1S 1.09518 26 1PX 1.19612 27 1PY 1.35246 28 1PZ 1.32206 29 8 C 1S 1.09709 30 1PX 1.19021 31 1PY 1.35441 32 1PZ 1.32468 33 9 H 1S 0.82472 34 10 H 1S 0.83332 35 11 H 1S 0.83308 36 12 H 1S 0.82571 37 13 S 1S 1.18111 38 1PX 0.68794 39 1PY 0.62919 40 1PZ 0.72207 41 1D 0 0.04970 42 1D+1 0.06184 43 1D-1 0.02666 44 1D+2 0.03641 45 1D-2 0.08842 46 14 O 1S 1.96712 47 1PX 1.68984 48 1PY 1.92791 49 1PZ 1.50505 50 15 O 1S 1.96695 51 1PX 1.38258 52 1PY 1.91829 53 1PZ 1.74429 54 16 H 1S 0.69687 55 17 H 1S 0.66465 56 18 H 1S 0.69690 57 19 H 1S 0.66919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961334 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.955570 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124177 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.965822 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.966388 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824718 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833316 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.833076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825712 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.483333 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 7.089926 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 7.012108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.696868 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.664653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.696901 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.669188 Mulliken charges: 1 1 C 0.038666 2 C 0.044430 3 C -0.140040 4 C -0.120018 5 C -0.124177 6 C -0.136852 7 C -0.965822 8 C -0.966388 9 H 0.175282 10 H 0.166684 11 H 0.166924 12 H 0.174288 13 S 2.516667 14 O -1.089926 15 O -1.012108 16 H 0.303132 17 H 0.335347 18 H 0.303099 19 H 0.330812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038666 2 C 0.044430 3 C 0.035242 4 C 0.046666 5 C 0.042747 6 C 0.037436 7 C -0.331911 8 C -0.327908 13 S 2.516667 14 O -1.089926 15 O -1.012108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.5639 Y= 0.3587 Z= -2.4573 Tot= 14.7741 N-N= 3.433685575821D+02 E-N=-6.133423598770D+02 KE=-3.423633549539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.351097 -1.210433 2 O -1.151349 -1.084839 3 O -1.097229 -1.036476 4 O -1.000603 -0.917672 5 O -0.999818 -0.942635 6 O -0.871743 -0.785517 7 O -0.826046 -0.752477 8 O -0.822670 -0.734282 9 O -0.815666 -0.737898 10 O -0.757420 -0.665561 11 O -0.699933 -0.621583 12 O -0.692251 -0.620334 13 O -0.654461 -0.574086 14 O -0.634801 -0.550237 15 O -0.619839 -0.518337 16 O -0.599212 -0.523937 17 O -0.583713 -0.463062 18 O -0.582096 -0.483279 19 O -0.536454 -0.475116 20 O -0.518032 -0.451958 21 O -0.499272 -0.436496 22 O -0.489756 -0.403692 23 O -0.427519 -0.365959 24 O -0.420138 -0.397972 25 O -0.403382 -0.372083 26 O -0.333439 -0.256696 27 O -0.327245 -0.256217 28 O -0.309001 -0.244564 29 O -0.298228 -0.234770 30 V -0.056269 -0.287828 31 V -0.048992 -0.283891 32 V 0.020411 -0.194210 33 V 0.033104 -0.241744 34 V 0.035271 -0.212741 35 V 0.046545 -0.222753 36 V 0.082741 -0.208661 37 V 0.084024 -0.220038 38 V 0.103375 -0.157178 39 V 0.109509 -0.192735 40 V 0.114070 -0.251722 41 V 0.117679 -0.209386 42 V 0.121561 -0.161701 43 V 0.126527 -0.199991 44 V 0.128073 -0.196301 45 V 0.142581 -0.190387 46 V 0.143883 -0.190470 47 V 0.152782 -0.245003 48 V 0.159378 -0.230758 49 V 0.162986 -0.235061 50 V 0.169328 -0.236293 51 V 0.169982 -0.229160 52 V 0.173181 -0.210706 53 V 0.281233 -0.123176 54 V 0.282314 -0.128778 55 V 0.288217 -0.103244 56 V 0.304757 -0.096139 57 V 0.306006 -0.102860 Total kinetic energy from orbitals=-3.423633549539D+01 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 0.017863898 0.066749055 0.000507776 2 6 -0.017141039 0.066385992 0.000443537 3 6 0.008533786 -0.004465593 -0.000111859 4 6 0.000395182 0.007595184 -0.000120905 5 6 -0.000454616 0.007583437 -0.000114008 6 6 -0.008758520 -0.004526001 -0.000100665 7 6 -0.218379484 0.142393215 -0.019894623 8 6 0.216228592 0.148371943 -0.023647353 9 1 -0.003678110 -0.000326969 0.000220232 10 1 -0.001577059 -0.003233832 0.000091463 11 1 0.001590865 -0.003257943 0.000084442 12 1 0.003710233 -0.000274408 0.000197807 13 16 0.014032352 -0.646887603 0.080472138 14 8 -0.008538381 0.101279239 -0.101191872 15 8 -0.004254104 0.143276846 0.051828319 16 1 0.047954132 -0.003947546 -0.031866054 17 1 0.045647308 -0.007103586 0.038013967 18 1 -0.047762755 -0.003479136 -0.032217590 19 1 -0.045412282 -0.006132291 0.037405249 ------------------------------------------------------------------- Cartesian Forces: Max 0.646887603 RMS 0.105148499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313566312 RMS 0.051519939 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01646 0.01664 0.02085 0.02121 0.02133 Eigenvalues --- 0.02186 0.02188 0.02226 0.02240 0.04547 Eigenvalues --- 0.05791 0.06548 0.07729 0.08002 0.08068 Eigenvalues --- 0.10070 0.10074 0.10079 0.10851 0.11794 Eigenvalues --- 0.15498 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19177 0.22000 0.22591 0.23594 0.24021 Eigenvalues --- 0.24643 0.26804 0.28464 0.33654 0.33655 Eigenvalues --- 0.33803 0.33805 0.34794 0.35158 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.42018 Eigenvalues --- 0.43678 0.46218 0.47671 0.48700 1.06374 Eigenvalues --- 1.12443 RFO step: Lambda=-2.85220706D-01 EMin= 1.64623255D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.03321981 RMS(Int)= 0.00035561 Iteration 2 RMS(Cart)= 0.00045986 RMS(Int)= 0.00013195 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05985 0.00000 0.01883 0.01840 2.75053 R2 2.60834 0.00355 0.00000 0.00122 0.00120 2.60954 R3 2.75459 0.08398 0.00000 0.06055 0.06043 2.81502 R4 2.60845 0.00348 0.00000 0.00117 0.00114 2.60959 R5 2.75428 0.08324 0.00000 0.05994 0.05982 2.81411 R6 2.65490 0.00232 0.00000 0.00303 0.00305 2.65794 R7 2.07664 -0.00368 0.00000 -0.00316 -0.00316 2.07348 R8 2.62665 -0.00393 0.00000 -0.00028 -0.00023 2.62642 R9 2.07919 -0.00359 0.00000 -0.00309 -0.00309 2.07610 R10 2.65491 0.00225 0.00000 0.00298 0.00300 2.65791 R11 2.07917 -0.00362 0.00000 -0.00311 -0.00311 2.07605 R12 2.07660 -0.00371 0.00000 -0.00319 -0.00319 2.07341 R13 2.65917 0.31233 0.00000 0.12390 0.12421 2.78338 R14 2.02201 0.05300 0.00000 0.04315 0.04315 2.06515 R15 2.02201 0.05646 0.00000 0.04596 0.04596 2.06797 R16 2.66013 0.31357 0.00000 0.12461 0.12492 2.78506 R17 2.02201 0.05291 0.00000 0.04307 0.04307 2.06508 R18 2.02201 0.05727 0.00000 0.04662 0.04662 2.06862 R19 3.38531 -0.14081 0.00000 -0.13623 -0.13623 3.24908 R20 3.34835 -0.14732 0.00000 -0.13837 -0.13837 3.20998 A1 2.10144 -0.01243 0.00000 -0.00364 -0.00354 2.09790 A2 1.86809 0.05906 0.00000 0.02276 0.02234 1.89043 A3 2.31365 -0.04663 0.00000 -0.01912 -0.01880 2.29485 A4 2.10154 -0.01246 0.00000 -0.00368 -0.00358 2.09796 A5 1.86811 0.05860 0.00000 0.02232 0.02189 1.89000 A6 2.31354 -0.04614 0.00000 -0.01864 -0.01831 2.29523 A7 2.06738 0.01048 0.00000 0.00351 0.00342 2.07080 A8 2.11658 -0.00552 0.00000 -0.00209 -0.00205 2.11453 A9 2.09922 -0.00496 0.00000 -0.00141 -0.00137 2.09785 A10 2.11427 0.00198 0.00000 0.00017 0.00015 2.11442 A11 2.07888 -0.00123 0.00000 -0.00038 -0.00037 2.07851 A12 2.09003 -0.00074 0.00000 0.00021 0.00022 2.09025 A13 2.11431 0.00197 0.00000 0.00016 0.00014 2.11445 A14 2.09008 -0.00074 0.00000 0.00022 0.00022 2.09030 A15 2.07880 -0.00123 0.00000 -0.00037 -0.00036 2.07843 A16 2.06743 0.01047 0.00000 0.00349 0.00340 2.07084 A17 2.11664 -0.00546 0.00000 -0.00202 -0.00197 2.11466 A18 2.09911 -0.00501 0.00000 -0.00147 -0.00143 2.09768 A19 1.88815 -0.02877 0.00000 -0.01286 -0.01261 1.87554 A20 1.91508 0.00355 0.00000 -0.00305 -0.00305 1.91203 A21 1.91508 0.00535 0.00000 -0.00078 -0.00078 1.91430 A22 1.91508 0.02071 0.00000 0.02195 0.02188 1.93696 A23 1.91508 0.01470 0.00000 0.01324 0.01312 1.92820 A24 1.91517 -0.01553 0.00000 -0.01828 -0.01842 1.89675 A25 1.88802 -0.02848 0.00000 -0.01251 -0.01227 1.87575 A26 1.91511 0.00395 0.00000 -0.00233 -0.00234 1.91277 A27 1.91511 0.00554 0.00000 -0.00065 -0.00064 1.91446 A28 1.91511 0.02050 0.00000 0.02168 0.02162 1.93673 A29 1.91511 0.01411 0.00000 0.01244 0.01231 1.92742 A30 1.91519 -0.01560 0.00000 -0.01840 -0.01852 1.89668 A31 1.91241 -0.06042 0.00000 -0.01970 -0.01937 1.89304 A32 1.93232 0.00808 0.00000 -0.00411 -0.00425 1.92807 A33 2.07599 0.01536 0.00000 -0.00457 -0.00495 2.07103 A34 1.86794 0.01714 0.00000 0.00457 0.00430 1.87224 A35 2.05319 0.02146 0.00000 0.00128 0.00077 2.05396 A36 1.58070 0.01658 0.00000 0.03374 0.03381 1.61450 D1 -0.00021 0.00007 0.00000 0.00013 0.00013 -0.00008 D2 3.14148 0.00006 0.00000 0.00025 0.00027 -3.14143 D3 3.14143 0.00001 0.00000 -0.00017 -0.00019 3.14124 D4 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D5 0.00021 -0.00005 0.00000 -0.00017 -0.00018 0.00003 D6 -3.14138 0.00007 0.00000 0.00005 0.00004 -3.14134 D7 -3.14144 0.00002 0.00000 0.00022 0.00023 -3.14121 D8 0.00015 0.00015 0.00000 0.00044 0.00045 0.00060 D9 0.00003 0.00233 0.00000 0.00394 0.00399 0.00402 D10 -2.08881 -0.00757 0.00000 -0.01316 -0.01315 -2.10196 D11 2.08888 0.00600 0.00000 0.01182 0.01185 2.10073 D12 -3.14151 0.00227 0.00000 0.00359 0.00362 -3.13789 D13 1.05283 -0.00763 0.00000 -0.01351 -0.01352 1.03932 D14 -1.05266 0.00594 0.00000 0.01146 0.01148 -1.04118 D15 0.00011 -0.00004 0.00000 -0.00001 0.00000 0.00010 D16 -3.14144 -0.00014 0.00000 -0.00020 -0.00019 3.14156 D17 3.14156 -0.00001 0.00000 -0.00016 -0.00017 3.14139 D18 0.00002 -0.00012 0.00000 -0.00035 -0.00036 -0.00034 D19 0.00007 -0.00234 0.00000 -0.00386 -0.00391 -0.00384 D20 2.08888 0.00771 0.00000 0.01354 0.01353 2.10241 D21 -2.08874 -0.00558 0.00000 -0.01104 -0.01108 -2.09982 D22 -3.14140 -0.00236 0.00000 -0.00372 -0.00375 3.13803 D23 -1.05259 0.00769 0.00000 0.01368 0.01368 -1.03891 D24 1.05297 -0.00559 0.00000 -0.01091 -0.01093 1.04204 D25 -0.00001 -0.00001 0.00000 -0.00007 -0.00008 -0.00009 D26 3.14157 -0.00009 0.00000 -0.00017 -0.00017 3.14140 D27 3.14153 0.00010 0.00000 0.00012 0.00011 -3.14154 D28 -0.00007 0.00002 0.00000 0.00002 0.00002 -0.00005 D29 0.00001 0.00002 0.00000 0.00003 0.00003 0.00004 D30 3.14145 -0.00008 0.00000 -0.00008 -0.00008 3.14137 D31 -3.14157 0.00010 0.00000 0.00013 0.00012 -3.14145 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D33 -0.00011 0.00001 0.00000 0.00009 0.00010 -0.00001 D34 3.14148 -0.00011 0.00000 -0.00012 -0.00012 3.14136 D35 -3.14155 0.00010 0.00000 0.00021 0.00021 -3.14134 D36 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00003 D37 0.00001 -0.00388 0.00000 -0.00648 -0.00643 -0.00642 D38 2.05634 -0.01515 0.00000 -0.01547 -0.01537 2.04097 D39 -2.43297 0.01879 0.00000 0.02177 0.02167 -2.41131 D40 2.08886 -0.00477 0.00000 -0.00511 -0.00510 2.08376 D41 -2.13800 -0.01604 0.00000 -0.01409 -0.01405 -2.15205 D42 -0.34413 0.01789 0.00000 0.02315 0.02299 -0.32113 D43 -2.08883 -0.00166 0.00000 -0.00553 -0.00545 -2.09428 D44 -0.03251 -0.01293 0.00000 -0.01452 -0.01439 -0.04690 D45 1.76137 0.02100 0.00000 0.02272 0.02265 1.78401 D46 -0.00005 0.00388 0.00000 0.00645 0.00640 0.00635 D47 -2.09615 0.01793 0.00000 0.01973 0.01970 -2.07645 D48 2.44334 -0.02061 0.00000 -0.02389 -0.02388 2.41946 D49 -2.08887 0.00424 0.00000 0.00415 0.00415 -2.08472 D50 2.09822 0.01829 0.00000 0.01743 0.01745 2.11568 D51 0.35453 -0.02025 0.00000 -0.02619 -0.02613 0.32840 D52 2.08876 0.00172 0.00000 0.00541 0.00533 2.09409 D53 -0.00734 0.01577 0.00000 0.01868 0.01864 0.01130 D54 -1.75103 -0.02277 0.00000 -0.02494 -0.02495 -1.77598 Item Value Threshold Converged? Maximum Force 0.313566 0.000450 NO RMS Force 0.051520 0.000300 NO Maximum Displacement 0.141182 0.001800 NO RMS Displacement 0.033204 0.001200 NO Predicted change in Energy=-1.254935D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810816 -0.612478 0.000709 2 6 0 -3.355298 -0.611687 0.000321 3 6 0 -2.661218 0.582145 -0.000609 4 6 0 -3.389389 1.785505 -0.001039 5 6 0 -4.779228 1.784739 -0.000646 6 6 0 -5.506107 0.580617 0.000244 7 6 0 -5.278121 -2.026926 0.001217 8 6 0 -2.887218 -2.025371 0.000741 9 1 0 -1.564141 0.600926 -0.000880 10 1 0 -2.844549 2.739507 -0.001596 11 1 0 -5.325154 2.738095 -0.000781 12 1 0 -6.603164 0.598414 0.000763 13 16 0 -4.082653 -2.887316 0.006783 14 8 0 -4.025999 -3.828644 1.444425 15 8 0 -4.066495 -4.266016 -0.985348 16 1 0 -2.276830 -2.209561 -0.886780 17 1 0 -2.277242 -2.211672 0.890416 18 1 0 -5.888395 -2.210786 -0.886502 19 1 0 -5.888048 -2.213250 0.890493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455518 0.000000 3 C 2.459248 1.380936 0.000000 4 C 2.787612 2.397435 1.406523 0.000000 5 C 2.397426 2.787551 2.435610 1.389839 0.000000 6 C 1.380908 2.459181 2.844889 2.435621 1.406508 7 C 1.489643 2.387498 3.695326 4.254638 3.844176 8 C 2.386733 1.489161 2.617292 3.843820 4.254015 9 H 3.466013 2.163025 1.097238 2.175950 3.426105 10 H 3.886131 3.389892 2.165137 1.098622 2.157444 11 H 3.389821 3.886049 3.427050 2.157455 1.098600 12 H 2.163047 3.465974 3.941979 3.426009 2.175801 13 S 2.388544 2.389052 3.749359 4.723974 4.723703 14 O 3.611645 3.589441 4.837956 5.832093 5.845140 15 O 3.856768 3.851164 5.142877 6.168326 6.171650 16 H 3.124003 2.122084 2.954095 4.240622 4.796005 17 H 3.125379 2.124718 2.957495 4.243699 4.798461 18 H 2.122005 3.124124 4.358893 4.795771 4.240190 19 H 2.124763 3.126057 4.361276 4.798767 4.243528 6 7 8 9 10 6 C 0.000000 7 C 2.617491 0.000000 8 C 3.694557 2.390903 0.000000 9 H 3.942018 4.549643 2.940743 0.000000 10 H 3.427054 5.351744 4.765069 2.492584 0.000000 11 H 2.165053 4.765254 5.351088 4.325819 2.480605 12 H 1.097201 2.940774 4.548901 5.039023 4.325676 13 S 3.748709 1.472903 1.473788 4.302417 5.761432 14 O 4.870110 2.626185 2.575430 5.269795 6.828427 15 O 5.151090 2.730361 2.717270 5.560402 7.179016 16 H 4.358915 3.135226 1.092792 3.031762 5.059558 17 H 4.360603 3.135295 1.094669 3.035396 5.062775 18 H 2.953708 1.092833 3.135067 5.233471 5.878219 19 H 2.957046 1.094322 3.135592 5.235485 5.881200 11 12 13 14 15 11 H 0.000000 12 H 2.492298 0.000000 13 S 5.760999 4.301549 0.000000 14 O 6.848247 5.322103 1.719338 0.000000 15 O 7.184091 5.574027 1.698647 2.469156 0.000000 16 H 5.878484 5.233509 2.125749 3.333998 2.727934 17 H 5.880833 5.234660 2.120568 2.445338 3.307604 18 H 5.058969 3.031458 2.125172 3.393996 2.748284 19 H 5.062316 3.034545 2.120084 2.526572 3.324257 16 17 18 19 16 H 0.000000 17 H 1.777197 0.000000 18 H 3.611566 4.024657 0.000000 19 H 4.024874 3.610806 1.776996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714684 0.730624 -0.024038 2 6 0 0.707537 -0.724823 -0.036486 3 6 0 1.897401 -1.425548 -0.022586 4 6 0 3.104545 -0.704149 0.003777 5 6 0 3.111359 0.685622 0.015685 6 6 0 1.911387 1.419202 0.001840 7 6 0 -0.696989 1.205824 -0.044045 8 6 0 -0.708476 -1.184966 -0.064327 9 1 0 1.910195 -2.522674 -0.031633 10 1 0 4.055425 -1.254301 0.015152 11 1 0 4.067540 1.226182 0.036519 12 1 0 1.935160 2.516101 0.011766 13 16 0 -1.563859 0.015189 -0.063233 14 8 0 -2.530199 -0.047979 1.357443 15 8 0 -2.925266 0.014889 -1.079092 16 1 0 -0.880622 -1.787015 -0.959925 17 1 0 -0.913459 -1.801163 0.816912 18 1 0 -0.862138 1.824377 -0.929709 19 1 0 -0.895329 1.809473 0.846915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6915042 0.6690929 0.6016191 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 341.9001971023 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001324 0.000128 -0.000282 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) = 0.125049060239 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0037 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 0.021775659 0.031410896 0.000391698 2 6 -0.021331729 0.031089658 0.000347029 3 6 0.006084939 -0.006669848 -0.000094109 4 6 -0.000449973 0.006098014 -0.000110551 5 6 0.000419499 0.006103907 -0.000101192 6 6 -0.006270022 -0.006779198 -0.000077518 7 6 -0.149328312 0.117408086 -0.018305790 8 6 0.147605295 0.121977121 -0.021428234 9 1 -0.003158346 -0.000256147 0.000191828 10 1 -0.001291399 -0.002832543 0.000079523 11 1 0.001302950 -0.002843601 0.000072175 12 1 0.003171170 -0.000216495 0.000172945 13 16 0.012016603 -0.507431092 0.076463306 14 8 -0.007225963 0.090955493 -0.089048313 15 8 -0.003456621 0.128443907 0.043162736 16 1 0.031310410 -0.000686597 -0.015961414 17 1 0.029072534 -0.003010601 0.020375036 18 1 -0.031195062 -0.000408432 -0.016241106 19 1 -0.029051635 -0.002352529 0.020111951 ------------------------------------------------------------------- Cartesian Forces: Max 0.507431092 RMS 0.081629096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218153686 RMS 0.036916300 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.32D-01 DEPred=-1.25D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3196D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05760572 RMS(Int)= 0.01228633 Iteration 2 RMS(Cart)= 0.01173486 RMS(Int)= 0.00075645 Iteration 3 RMS(Cart)= 0.00004548 RMS(Int)= 0.00075528 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00075528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75053 0.02830 0.03681 0.00000 0.03450 2.78503 R2 2.60954 -0.00036 0.00239 0.00000 0.00227 2.61181 R3 2.81502 0.04027 0.12086 0.00000 0.12014 2.93516 R4 2.60959 -0.00039 0.00229 0.00000 0.00216 2.61176 R5 2.81411 0.03983 0.11965 0.00000 0.11891 2.93302 R6 2.65794 0.00146 0.00610 0.00000 0.00622 2.66417 R7 2.07348 -0.00316 -0.00633 0.00000 -0.00633 2.06715 R8 2.62642 -0.00433 -0.00047 0.00000 -0.00022 2.62620 R9 2.07610 -0.00310 -0.00618 0.00000 -0.00618 2.06991 R10 2.65791 0.00144 0.00600 0.00000 0.00613 2.66405 R11 2.07605 -0.00312 -0.00623 0.00000 -0.00623 2.06982 R12 2.07341 -0.00317 -0.00638 0.00000 -0.00638 2.06703 R13 2.78338 0.21732 0.24842 0.00000 0.25008 3.03346 R14 2.06515 0.03068 0.08630 0.00000 0.08630 2.15145 R15 2.06797 0.03294 0.09192 0.00000 0.09192 2.15989 R16 2.78506 0.21815 0.24984 0.00000 0.25149 3.03654 R17 2.06508 0.03057 0.08614 0.00000 0.08614 2.15122 R18 2.06862 0.03327 0.09323 0.00000 0.09323 2.16186 R19 3.24908 -0.12449 -0.27245 0.00000 -0.27245 2.97663 R20 3.20998 -0.12949 -0.27675 0.00000 -0.27675 2.93323 A1 2.09790 -0.00692 -0.00708 0.00000 -0.00652 2.09138 A2 1.89043 0.04241 0.04467 0.00000 0.04228 1.93271 A3 2.29485 -0.03550 -0.03759 0.00000 -0.03576 2.25909 A4 2.09796 -0.00701 -0.00716 0.00000 -0.00659 2.09137 A5 1.89000 0.04213 0.04378 0.00000 0.04137 1.93137 A6 2.29523 -0.03512 -0.03662 0.00000 -0.03478 2.26044 A7 2.07080 0.00712 0.00684 0.00000 0.00637 2.07717 A8 2.11453 -0.00377 -0.00410 0.00000 -0.00386 2.11067 A9 2.09785 -0.00335 -0.00274 0.00000 -0.00251 2.09534 A10 2.11442 -0.00014 0.00030 0.00000 0.00021 2.11462 A11 2.07851 -0.00023 -0.00074 0.00000 -0.00069 2.07782 A12 2.09025 0.00036 0.00044 0.00000 0.00049 2.09074 A13 2.11445 -0.00015 0.00028 0.00000 0.00019 2.11464 A14 2.09030 0.00037 0.00045 0.00000 0.00049 2.09079 A15 2.07843 -0.00022 -0.00073 0.00000 -0.00068 2.07775 A16 2.07084 0.00709 0.00681 0.00000 0.00634 2.07718 A17 2.11466 -0.00371 -0.00395 0.00000 -0.00371 2.11095 A18 2.09768 -0.00337 -0.00286 0.00000 -0.00262 2.09506 A19 1.87554 -0.01962 -0.02523 0.00000 -0.02385 1.85169 A20 1.91203 0.00223 -0.00610 0.00000 -0.00611 1.90592 A21 1.91430 0.00396 -0.00156 0.00000 -0.00154 1.91276 A22 1.93696 0.01541 0.04376 0.00000 0.04339 1.98035 A23 1.92820 0.00991 0.02623 0.00000 0.02552 1.95372 A24 1.89675 -0.01179 -0.03683 0.00000 -0.03762 1.85913 A25 1.87575 -0.01950 -0.02454 0.00000 -0.02323 1.85252 A26 1.91277 0.00262 -0.00468 0.00000 -0.00474 1.90803 A27 1.91446 0.00403 -0.00129 0.00000 -0.00126 1.91320 A28 1.93673 0.01529 0.04324 0.00000 0.04291 1.97964 A29 1.92742 0.00952 0.02463 0.00000 0.02395 1.95137 A30 1.89668 -0.01183 -0.03704 0.00000 -0.03773 1.85895 A31 1.89304 -0.04545 -0.03874 0.00000 -0.03677 1.85627 A32 1.92807 0.00457 -0.00851 0.00000 -0.00934 1.91873 A33 2.07103 0.00919 -0.00991 0.00000 -0.01217 2.05886 A34 1.87224 0.01208 0.00860 0.00000 0.00698 1.87923 A35 2.05396 0.01397 0.00154 0.00000 -0.00146 2.05250 A36 1.61450 0.01850 0.06761 0.00000 0.06807 1.68258 D1 -0.00008 0.00006 0.00026 0.00000 0.00027 0.00019 D2 -3.14143 0.00023 0.00054 0.00000 0.00065 -3.14079 D3 3.14124 -0.00019 -0.00038 0.00000 -0.00049 3.14075 D4 -0.00011 -0.00002 -0.00010 0.00000 -0.00011 -0.00022 D5 0.00003 -0.00012 -0.00035 0.00000 -0.00039 -0.00035 D6 -3.14134 -0.00001 0.00008 0.00000 0.00006 -3.14129 D7 -3.14121 0.00019 0.00046 0.00000 0.00052 -3.14070 D8 0.00060 0.00030 0.00090 0.00000 0.00096 0.00156 D9 0.00402 0.00250 0.00798 0.00000 0.00826 0.01228 D10 -2.10196 -0.00564 -0.02629 0.00000 -0.02621 -2.12817 D11 2.10073 0.00502 0.02371 0.00000 0.02391 2.12464 D12 -3.13789 0.00222 0.00724 0.00000 0.00742 -3.13047 D13 1.03932 -0.00592 -0.02703 0.00000 -0.02705 1.01227 D14 -1.04118 0.00474 0.02297 0.00000 0.02306 -1.01811 D15 0.00010 0.00003 0.00000 0.00000 0.00002 0.00013 D16 3.14156 -0.00006 -0.00038 0.00000 -0.00035 3.14121 D17 3.14139 -0.00017 -0.00034 0.00000 -0.00043 3.14097 D18 -0.00034 -0.00026 -0.00072 0.00000 -0.00080 -0.00114 D19 -0.00384 -0.00247 -0.00781 0.00000 -0.00809 -0.01192 D20 2.10241 0.00580 0.02705 0.00000 0.02695 2.12936 D21 -2.09982 -0.00463 -0.02217 0.00000 -0.02238 -2.12221 D22 3.13803 -0.00228 -0.00750 0.00000 -0.00766 3.13037 D23 -1.03891 0.00599 0.02736 0.00000 0.02738 -1.01153 D24 1.04204 -0.00444 -0.02186 0.00000 -0.02196 1.02008 D25 -0.00009 -0.00007 -0.00016 0.00000 -0.00019 -0.00027 D26 3.14140 -0.00009 -0.00034 0.00000 -0.00035 3.14105 D27 -3.14154 0.00002 0.00022 0.00000 0.00018 -3.14136 D28 -0.00005 0.00000 0.00003 0.00000 0.00002 -0.00003 D29 0.00004 0.00001 0.00006 0.00000 0.00007 0.00011 D30 3.14137 -0.00002 -0.00016 0.00000 -0.00014 3.14123 D31 -3.14145 0.00004 0.00025 0.00000 0.00023 -3.14122 D32 -0.00012 0.00001 0.00002 0.00000 0.00002 -0.00010 D33 -0.00001 0.00008 0.00020 0.00000 0.00023 0.00021 D34 3.14136 -0.00003 -0.00023 0.00000 -0.00021 3.14115 D35 -3.14134 0.00011 0.00042 0.00000 0.00043 -3.14091 D36 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 D37 -0.00642 -0.00375 -0.01286 0.00000 -0.01253 -0.01894 D38 2.04097 -0.01347 -0.03075 0.00000 -0.03020 2.01077 D39 -2.41131 0.01773 0.04333 0.00000 0.04270 -2.36860 D40 2.08376 -0.00426 -0.01020 0.00000 -0.01014 2.07362 D41 -2.15205 -0.01398 -0.02809 0.00000 -0.02781 -2.17985 D42 -0.32113 0.01722 0.04599 0.00000 0.04509 -0.27604 D43 -2.09428 -0.00231 -0.01090 0.00000 -0.01040 -2.10468 D44 -0.04690 -0.01203 -0.02879 0.00000 -0.02807 -0.07497 D45 1.78401 0.01917 0.04529 0.00000 0.04483 1.82884 D46 0.00635 0.00374 0.01280 0.00000 0.01249 0.01883 D47 -2.07645 0.01632 0.03941 0.00000 0.03923 -2.03722 D48 2.41946 -0.01944 -0.04776 0.00000 -0.04759 2.37188 D49 -2.08472 0.00378 0.00830 0.00000 0.00824 -2.07647 D50 2.11568 0.01635 0.03491 0.00000 0.03498 2.15066 D51 0.32840 -0.01941 -0.05225 0.00000 -0.05183 0.27657 D52 2.09409 0.00224 0.01066 0.00000 0.01023 2.10432 D53 0.01130 0.01481 0.03727 0.00000 0.03697 0.04826 D54 -1.77598 -0.02095 -0.04989 0.00000 -0.04985 -1.82582 Item Value Threshold Converged? Maximum Force 0.218154 0.000450 NO RMS Force 0.036916 0.000300 NO Maximum Displacement 0.278779 0.001800 NO RMS Displacement 0.066062 0.001200 NO Predicted change in Energy=-1.414822D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.818022 -0.602745 0.001741 2 6 0 -3.344251 -0.600509 0.000632 3 6 0 -2.658654 0.599533 -0.001835 4 6 0 -3.389968 1.804838 -0.003088 5 6 0 -4.779691 1.802703 -0.002213 6 6 0 -5.507287 0.595225 0.000087 7 6 0 -5.365753 -2.056182 0.003289 8 6 0 -2.794456 -2.051955 0.001677 9 1 0 -1.565000 0.622303 -0.002331 10 1 0 -2.847226 2.756270 -0.004526 11 1 0 -5.325383 2.752392 -0.002874 12 1 0 -6.600934 0.614970 0.001160 13 16 0 -4.079529 -3.016424 0.022013 14 8 0 -4.040876 -3.836231 1.366468 15 8 0 -4.073113 -4.243125 -0.929029 16 1 0 -2.129306 -2.203438 -0.909656 17 1 0 -2.129770 -2.210254 0.919219 18 1 0 -6.030660 -2.206724 -0.908531 19 1 0 -6.030186 -2.214408 0.919730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473773 0.000000 3 C 2.471509 1.382081 0.000000 4 C 2.799253 2.405784 1.409817 0.000000 5 C 2.405757 2.799272 2.438528 1.389725 0.000000 6 C 1.382108 2.471539 2.848638 2.438486 1.409754 7 C 1.553219 2.491077 3.792260 4.337193 3.903139 8 C 2.488981 1.552086 2.654965 3.902500 4.335846 9 H 3.476048 2.158937 1.093891 2.174603 3.424556 10 H 3.894491 3.393380 2.164968 1.095351 2.154928 11 H 3.393285 3.894463 3.427281 2.154923 1.095304 12 H 2.159076 3.476115 3.942312 3.424341 2.174316 13 S 2.524208 2.525418 3.885177 4.870389 4.869785 14 O 3.594699 3.580599 4.843427 5.841320 5.849505 15 O 3.830612 3.829381 5.129495 6.156452 6.157132 16 H 3.259150 2.207736 2.993492 4.298536 4.888472 17 H 3.263824 2.215863 3.003824 4.308099 4.896422 18 H 2.207223 3.259340 4.479688 4.887301 4.296725 19 H 2.215740 3.265526 4.487179 4.896599 4.307076 6 7 8 9 10 6 C 0.000000 7 C 2.655184 0.000000 8 C 3.790385 2.571301 0.000000 9 H 3.942381 4.649735 2.943337 0.000000 10 H 3.427253 5.431642 4.808519 2.489564 0.000000 11 H 2.164825 4.808747 5.430227 4.321778 2.478160 12 H 1.093826 2.942911 4.647770 5.035941 4.321519 13 S 3.883682 1.605238 1.606869 4.423096 5.902819 14 O 4.863657 2.604253 2.569018 5.280349 6.838530 15 O 5.131252 2.706078 2.702296 5.551737 7.165824 16 H 4.480057 3.365969 1.138376 3.021008 5.092483 17 H 4.485883 3.366639 1.144006 3.031765 5.102393 18 H 2.991726 1.138499 3.365331 5.363460 5.965131 19 H 3.002200 1.142966 3.367367 5.369824 5.974372 11 12 13 14 15 11 H 0.000000 12 H 2.489101 0.000000 13 S 5.901865 4.420966 0.000000 14 O 6.850913 5.313299 1.575162 0.000000 15 O 7.166813 5.554837 1.552198 2.331504 0.000000 16 H 5.966357 5.363625 2.309183 3.391291 2.817638 17 H 5.974116 5.368057 2.292695 2.548756 3.365289 18 H 5.090232 3.019057 2.308341 3.433680 2.824773 19 H 5.100691 3.029010 2.292202 2.605233 3.371015 16 17 18 19 16 H 0.000000 17 H 1.828888 0.000000 18 H 3.901356 4.307857 0.000000 19 H 4.308554 3.900419 1.828277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742170 0.738074 -0.025317 2 6 0 0.738655 -0.735673 -0.033302 3 6 0 1.935850 -1.426047 -0.017239 4 6 0 3.143834 -0.699562 0.006783 5 6 0 3.147126 0.690139 0.014141 6 6 0 1.942663 1.422542 -0.002026 7 6 0 -0.708900 1.291602 -0.047538 8 6 0 -0.714713 -1.279657 -0.061140 9 1 0 1.954342 -2.519769 -0.022455 10 1 0 4.093003 -1.246093 0.020040 11 1 0 4.098800 1.232025 0.033252 12 1 0 1.966667 2.516085 0.004537 13 16 0 -1.674353 0.009157 -0.052255 14 8 0 -2.518559 -0.032429 1.276926 15 8 0 -2.883615 0.012043 -1.025391 16 1 0 -0.852243 -1.939977 -0.978181 17 1 0 -0.892233 -1.947937 0.850253 18 1 0 -0.840271 1.961313 -0.958806 19 1 0 -0.881122 1.952421 0.868993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6504882 0.6582589 0.5839213 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 339.3463287362 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002044 0.000367 -0.000485 Ang= 0.24 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) = -0.257736782809E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9992 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 0.025574529 -0.020331461 0.000299408 2 6 -0.025507581 -0.020688277 0.000314905 3 6 0.001404606 -0.010731209 -0.000045902 4 6 -0.002312509 0.003232258 -0.000084727 5 6 0.002339159 0.003274855 -0.000072854 6 6 -0.001485526 -0.010889013 -0.000022620 7 6 -0.060742443 0.084295173 -0.013916972 8 6 0.059867187 0.086296730 -0.015773129 9 1 -0.002097815 -0.000113470 0.000136938 10 1 -0.000716362 -0.002007924 0.000054970 11 1 0.000722164 -0.001995152 0.000047534 12 1 0.002078775 -0.000103088 0.000124921 13 16 0.007141224 -0.257790153 0.061426665 14 8 -0.004091970 0.060123670 -0.039879025 15 8 -0.001937730 0.077772725 0.004309965 16 1 0.001462293 0.002744462 0.010494399 17 1 -0.000623115 0.001961635 -0.008976250 18 1 -0.001437031 0.002734888 0.010345336 19 1 0.000362145 0.002213351 -0.008783563 ------------------------------------------------------------------- Cartesian Forces: Max 0.257790153 RMS 0.043261592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079820016 RMS 0.016399929 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01634 0.01672 0.02081 0.02085 0.02131 Eigenvalues --- 0.02136 0.02188 0.02224 0.02239 0.04503 Eigenvalues --- 0.05800 0.06717 0.07919 0.08185 0.08203 Eigenvalues --- 0.09836 0.09888 0.09896 0.10657 0.11817 Eigenvalues --- 0.14635 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18030 0.22000 0.22580 0.23309 0.24049 Eigenvalues --- 0.24642 0.25564 0.27931 0.33649 0.33654 Eigenvalues --- 0.33799 0.33804 0.35139 0.35372 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.42039 0.43219 Eigenvalues --- 0.44160 0.46238 0.47664 0.48821 0.65985 Eigenvalues --- 1.12629 RFO step: Lambda=-6.50715579D-02 EMin= 1.63406423D-02 Quartic linear search produced a step of 0.65384. Iteration 1 RMS(Cart)= 0.05706460 RMS(Int)= 0.01652131 Iteration 2 RMS(Cart)= 0.01592096 RMS(Int)= 0.00197661 Iteration 3 RMS(Cart)= 0.00006009 RMS(Int)= 0.00197570 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00197570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78503 -0.01646 0.02256 -0.10313 -0.08357 2.70146 R2 2.61181 -0.00725 0.00148 -0.02155 -0.02015 2.59166 R3 2.93516 -0.02584 0.07855 -0.13668 -0.05927 2.87589 R4 2.61176 -0.00719 0.00142 -0.02138 -0.02004 2.59172 R5 2.93302 -0.02585 0.07775 -0.13621 -0.05959 2.87343 R6 2.66417 -0.00049 0.00407 -0.00100 0.00315 2.66732 R7 2.06715 -0.00210 -0.00414 -0.00455 -0.00868 2.05847 R8 2.62620 -0.00603 -0.00014 -0.01053 -0.01052 2.61568 R9 2.06991 -0.00210 -0.00404 -0.00463 -0.00867 2.06124 R10 2.66405 -0.00045 0.00401 -0.00085 0.00324 2.66729 R11 2.06982 -0.00209 -0.00407 -0.00458 -0.00865 2.06117 R12 2.06703 -0.00208 -0.00417 -0.00446 -0.00863 2.05840 R13 3.03346 0.07962 0.16351 0.02705 0.19276 3.22622 R14 2.15145 -0.00781 0.05642 -0.05891 -0.00248 2.14897 R15 2.15989 -0.00756 0.06010 -0.06032 -0.00021 2.15968 R16 3.03654 0.07982 0.16443 0.02708 0.19372 3.23026 R17 2.15122 -0.00791 0.05632 -0.05916 -0.00283 2.14839 R18 2.16186 -0.00783 0.06096 -0.06160 -0.00064 2.16122 R19 2.97663 -0.06543 -0.17814 -0.13210 -0.31024 2.66638 R20 2.93323 -0.06411 -0.18095 -0.11296 -0.29391 2.63932 A1 2.09138 0.00059 -0.00426 0.01297 0.00930 2.10069 A2 1.93271 0.02099 0.02764 0.02420 0.04965 1.98236 A3 2.25909 -0.02158 -0.02338 -0.03717 -0.05898 2.20011 A4 2.09137 0.00044 -0.00431 0.01233 0.00861 2.09999 A5 1.93137 0.02101 0.02705 0.02475 0.04961 1.98098 A6 2.26044 -0.02145 -0.02274 -0.03708 -0.05825 2.20220 A7 2.07717 0.00277 0.00417 -0.00030 0.00344 2.08061 A8 2.11067 -0.00146 -0.00253 0.00007 -0.00225 2.10843 A9 2.09534 -0.00131 -0.00164 0.00023 -0.00120 2.09415 A10 2.11462 -0.00324 0.00014 -0.01216 -0.01221 2.10242 A11 2.07782 0.00123 -0.00045 0.00401 0.00364 2.08147 A12 2.09074 0.00200 0.00032 0.00815 0.00856 2.09930 A13 2.11464 -0.00326 0.00012 -0.01226 -0.01231 2.10233 A14 2.09079 0.00201 0.00032 0.00817 0.00858 2.09938 A15 2.07775 0.00125 -0.00045 0.00409 0.00373 2.08148 A16 2.07718 0.00271 0.00414 -0.00058 0.00315 2.08033 A17 2.11095 -0.00142 -0.00243 0.00016 -0.00206 2.10889 A18 2.09506 -0.00128 -0.00172 0.00042 -0.00109 2.09396 A19 1.85169 -0.00806 -0.01559 0.00528 -0.00760 1.84409 A20 1.90592 0.00094 -0.00400 -0.00485 -0.00999 1.89593 A21 1.91276 0.00237 -0.00101 -0.00096 -0.00242 1.91034 A22 1.98035 0.00717 0.02837 0.01774 0.04578 2.02613 A23 1.95372 0.00297 0.01668 -0.00326 0.01212 1.96583 A24 1.85913 -0.00524 -0.02460 -0.01421 -0.03913 1.82000 A25 1.85252 -0.00815 -0.01519 0.00472 -0.00779 1.84473 A26 1.90803 0.00123 -0.00310 -0.00387 -0.00817 1.89986 A27 1.91320 0.00231 -0.00083 -0.00124 -0.00251 1.91069 A28 1.97964 0.00719 0.02806 0.01846 0.04620 2.02583 A29 1.95137 0.00283 0.01566 -0.00418 0.01022 1.96159 A30 1.85895 -0.00524 -0.02467 -0.01414 -0.03904 1.81991 A31 1.85627 -0.02587 -0.02404 -0.05969 -0.08577 1.77050 A32 1.91873 -0.00020 -0.00611 -0.01685 -0.02491 1.89382 A33 2.05886 0.00111 -0.00796 -0.03727 -0.05553 2.00333 A34 1.87923 0.00462 0.00457 0.00162 0.00206 1.88129 A35 2.05250 0.00371 -0.00095 -0.02969 -0.04300 2.00950 A36 1.68258 0.02266 0.04451 0.16779 0.21510 1.89768 D1 0.00019 0.00005 0.00017 0.00031 0.00050 0.00069 D2 -3.14079 0.00048 0.00042 0.00551 0.00655 -3.13424 D3 3.14075 -0.00046 -0.00032 -0.00554 -0.00648 3.13426 D4 -0.00022 -0.00003 -0.00007 -0.00034 -0.00043 -0.00066 D5 -0.00035 -0.00019 -0.00025 -0.00211 -0.00245 -0.00280 D6 -3.14129 -0.00012 0.00004 -0.00145 -0.00150 3.14040 D7 -3.14070 0.00040 0.00034 0.00492 0.00539 -3.13531 D8 0.00156 0.00047 0.00063 0.00558 0.00634 0.00790 D9 0.01228 0.00249 0.00540 0.02099 0.02726 0.03954 D10 -2.12817 -0.00183 -0.01713 -0.00073 -0.01748 -2.14565 D11 2.12464 0.00260 0.01563 0.01966 0.03593 2.16057 D12 -3.13047 0.00194 0.00485 0.01446 0.01986 -3.11061 D13 1.01227 -0.00238 -0.01769 -0.00725 -0.02488 0.98739 D14 -1.01811 0.00205 0.01508 0.01314 0.02853 -0.98958 D15 0.00013 0.00012 0.00002 0.00167 0.00176 0.00188 D16 3.14121 0.00006 -0.00023 0.00105 0.00090 -3.14108 D17 3.14097 -0.00038 -0.00028 -0.00460 -0.00507 3.13590 D18 -0.00114 -0.00043 -0.00052 -0.00522 -0.00593 -0.00706 D19 -0.01192 -0.00244 -0.00529 -0.02044 -0.02658 -0.03850 D20 2.12936 0.00200 0.01762 0.00240 0.01964 2.14900 D21 -2.12221 -0.00230 -0.01463 -0.01754 -0.03284 -2.15504 D22 3.13037 -0.00197 -0.00501 -0.01463 -0.02015 3.11022 D23 -1.01153 0.00247 0.01790 0.00822 0.02607 -0.98545 D24 1.02008 -0.00183 -0.01436 -0.01173 -0.02640 0.99368 D25 -0.00027 -0.00015 -0.00012 -0.00187 -0.00205 -0.00232 D26 3.14105 -0.00010 -0.00023 -0.00113 -0.00137 3.13968 D27 -3.14136 -0.00009 0.00012 -0.00125 -0.00120 3.14063 D28 -0.00003 -0.00004 0.00001 -0.00051 -0.00052 -0.00055 D29 0.00011 0.00001 0.00004 0.00004 0.00009 0.00020 D30 3.14123 0.00006 -0.00009 0.00081 0.00076 -3.14120 D31 -3.14122 -0.00004 0.00015 -0.00070 -0.00059 3.14138 D32 -0.00010 0.00001 0.00002 0.00007 0.00008 -0.00002 D33 0.00021 0.00016 0.00015 0.00196 0.00216 0.00237 D34 3.14115 0.00009 -0.00014 0.00131 0.00121 -3.14082 D35 -3.14091 0.00011 0.00028 0.00119 0.00150 -3.13942 D36 0.00003 0.00004 0.00000 0.00054 0.00055 0.00058 D37 -0.01894 -0.00337 -0.00819 -0.03149 -0.03772 -0.05666 D38 2.01077 -0.01225 -0.01974 -0.07092 -0.08896 1.92181 D39 -2.36860 0.01694 0.02792 0.10885 0.13368 -2.23493 D40 2.07362 -0.00341 -0.00663 -0.02363 -0.02821 2.04541 D41 -2.17985 -0.01229 -0.01818 -0.06307 -0.07945 -2.25930 D42 -0.27604 0.01690 0.02948 0.11670 0.14319 -0.13285 D43 -2.10468 -0.00287 -0.00680 -0.03180 -0.03674 -2.14142 D44 -0.07497 -0.01174 -0.01835 -0.07124 -0.08798 -0.16295 D45 1.82884 0.01744 0.02931 0.10854 0.13466 1.96350 D46 0.01883 0.00336 0.00816 0.03133 0.03754 0.05638 D47 -2.03722 0.01461 0.02565 0.08084 0.10573 -1.93149 D48 2.37188 -0.01817 -0.03111 -0.11235 -0.14139 2.23049 D49 -2.07647 0.00308 0.00539 0.02216 0.02549 -2.05099 D50 2.15066 0.01433 0.02287 0.07167 0.09368 2.24434 D51 0.27657 -0.01845 -0.03389 -0.12152 -0.15345 0.12312 D52 2.10432 0.00267 0.00669 0.03043 0.03529 2.13961 D53 0.04826 0.01392 0.02417 0.07994 0.10348 0.15175 D54 -1.82582 -0.01886 -0.03259 -0.11325 -0.14364 -1.96946 Item Value Threshold Converged? Maximum Force 0.079820 0.000450 NO RMS Force 0.016400 0.000300 NO Maximum Displacement 0.269613 0.001800 NO RMS Displacement 0.060141 0.001200 NO Predicted change in Energy=-6.078894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.793693 -0.638892 0.007277 2 6 0 -3.364149 -0.635466 0.004871 3 6 0 -2.674630 0.550058 -0.002029 4 6 0 -3.393277 1.764893 -0.004396 5 6 0 -4.777432 1.761345 -0.002584 6 6 0 -5.489718 0.542794 0.001897 7 6 0 -5.399158 -2.035121 0.004835 8 6 0 -2.754453 -2.028426 0.001305 9 1 0 -1.585401 0.561859 -0.004386 10 1 0 -2.845690 2.708236 -0.008064 11 1 0 -5.329909 2.701795 -0.004793 12 1 0 -6.578959 0.549116 0.002569 13 16 0 -4.075369 -3.111529 0.064908 14 8 0 -4.061605 -3.734338 1.330930 15 8 0 -4.079709 -4.100452 -0.921343 16 1 0 -2.070005 -2.127579 -0.901020 17 1 0 -2.055230 -2.140888 0.899312 18 1 0 -6.082742 -2.133051 -0.898663 19 1 0 -6.098937 -2.148115 0.901303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429550 0.000000 3 C 2.429838 1.371477 0.000000 4 C 2.781993 2.400554 1.411483 0.000000 5 C 2.400313 2.782468 2.426724 1.384160 0.000000 6 C 1.371445 2.430298 2.815099 2.426650 1.411467 7 C 1.521857 2.469878 3.755828 4.296947 3.847045 8 C 2.467659 1.520553 2.579721 3.846739 4.295908 9 H 3.425649 2.144205 1.089296 2.171568 3.409961 10 H 3.872753 3.383683 2.164956 1.090762 2.151339 11 H 3.383470 3.873193 3.417673 2.151355 1.090726 12 H 2.144425 3.426112 3.904331 3.409799 2.171411 13 S 2.575508 2.576883 3.920939 4.924383 4.923652 14 O 3.445257 3.442076 4.696437 5.698359 5.700281 15 O 3.654381 3.657325 4.944353 5.976140 5.974245 16 H 3.234141 2.172981 2.888511 4.207888 4.822974 17 H 3.248214 2.186227 2.904696 4.226368 4.842646 18 H 2.171379 3.232628 4.429249 4.819430 4.203941 19 H 2.186482 3.251272 4.452193 4.842780 4.224603 6 7 8 9 10 6 C 0.000000 7 C 2.579507 0.000000 8 C 3.754044 2.644716 0.000000 9 H 3.904368 4.614015 2.841882 0.000000 10 H 3.417619 5.387003 4.737550 2.489032 0.000000 11 H 2.164918 4.737432 5.385908 4.312850 2.484230 12 H 1.089259 2.840812 4.612002 4.993579 4.312680 13 S 3.918984 1.707243 1.709379 4.438301 5.948706 14 O 4.701031 2.536713 2.527189 5.135364 6.691645 15 O 4.939659 2.619989 2.626951 5.366519 6.979621 16 H 4.431770 3.451432 1.136878 2.876085 4.978370 17 H 4.450080 3.463109 1.143668 2.888295 4.996215 18 H 2.884933 1.137184 3.449405 5.318679 5.891497 19 H 2.901909 1.142853 3.465530 5.341932 5.915633 11 12 13 14 15 11 H 0.000000 12 H 2.488817 0.000000 13 S 5.947560 4.435332 0.000000 14 O 6.694517 5.142916 1.410989 0.000000 15 O 6.976649 5.358950 1.396667 2.281907 0.000000 16 H 5.895172 5.320886 2.433652 3.395548 2.816301 17 H 5.915447 5.338950 2.391513 2.598253 3.354577 18 H 4.974083 2.872711 2.432167 3.408841 2.807725 19 H 4.993400 2.883262 2.392185 2.617518 3.348274 16 17 18 19 16 H 0.000000 17 H 1.800442 0.000000 18 H 4.012741 4.410626 0.000000 19 H 4.413738 4.043714 1.800102 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713477 0.714147 -0.026943 2 6 0 0.713758 -0.715398 -0.030758 3 6 0 1.897627 -1.407581 -0.013910 4 6 0 3.113856 -0.691675 0.009532 5 6 0 3.113365 0.692482 0.012704 6 6 0 1.896576 1.407510 -0.007220 7 6 0 -0.681048 1.322762 -0.057564 8 6 0 -0.680192 -1.321946 -0.063694 9 1 0 1.907040 -2.496832 -0.017152 10 1 0 4.055848 -1.241384 0.024760 11 1 0 4.054892 1.242839 0.030471 12 1 0 1.905316 2.496732 -0.005289 13 16 0 -1.761422 0.001346 -0.021083 14 8 0 -2.410251 -0.012265 1.231804 15 8 0 -2.729771 0.008892 -1.027523 16 1 0 -0.762233 -2.005276 -0.968581 17 1 0 -0.812722 -2.021801 0.831077 18 1 0 -0.758786 2.007459 -0.962182 19 1 0 -0.810952 2.021907 0.837106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6616651 0.6822235 0.6005556 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 342.5732773354 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002265 0.000443 -0.000518 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.818352511035E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9976 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 0.003247043 -0.026115424 -0.000159647 2 6 -0.003526473 -0.026000049 -0.000141119 3 6 0.008194064 0.009300397 0.000110450 4 6 0.004490432 0.001451790 -0.000071571 5 6 -0.004474835 0.001447606 -0.000042318 6 6 -0.008178553 0.009294357 0.000173999 7 6 -0.032955321 0.043280069 -0.007277647 8 6 0.032614817 0.042377826 -0.007732650 9 1 0.000226390 0.000723299 0.000057827 10 1 0.000075816 -0.000559597 0.000026245 11 1 -0.000073518 -0.000546082 0.000021011 12 1 -0.000237280 0.000701742 0.000059426 13 16 0.001122915 -0.014362780 0.021165339 14 8 -0.000127034 -0.010976263 0.061535883 15 8 -0.000261727 -0.025947909 -0.066941286 16 1 -0.007189935 -0.001836717 0.011388711 17 1 -0.007644410 -0.000040962 -0.011900971 18 1 0.007138728 -0.002069094 0.011393924 19 1 0.007558880 -0.000122210 -0.011665605 ------------------------------------------------------------------- Cartesian Forces: Max 0.066941286 RMS 0.017842418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065643807 RMS 0.010786992 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.61D-02 DEPred=-6.08D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 8.4853D-01 2.2059D+00 Trust test= 9.22D-01 RLast= 7.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01682 0.02026 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04451 Eigenvalues --- 0.05760 0.06845 0.07641 0.08230 0.08397 Eigenvalues --- 0.09712 0.09876 0.09884 0.09966 0.12152 Eigenvalues --- 0.13232 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16290 0.22000 0.22563 0.22970 0.24075 Eigenvalues --- 0.24654 0.27539 0.33606 0.33654 0.33785 Eigenvalues --- 0.33804 0.34759 0.35213 0.37145 0.37230 Eigenvalues --- 0.37230 0.37230 0.37853 0.41935 0.43725 Eigenvalues --- 0.46136 0.46827 0.47667 0.50358 0.60381 Eigenvalues --- 1.12059 RFO step: Lambda=-3.15514011D-02 EMin= 1.62557721D-02 Quartic linear search produced a step of -0.04823. Iteration 1 RMS(Cart)= 0.03080295 RMS(Int)= 0.00204313 Iteration 2 RMS(Cart)= 0.00172909 RMS(Int)= 0.00066869 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00066865 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70146 0.00399 0.00403 -0.01909 -0.01573 2.68573 R2 2.59166 0.01338 0.00097 0.01880 0.01976 2.61142 R3 2.87589 -0.01427 0.00286 -0.03993 -0.03735 2.83854 R4 2.59172 0.01338 0.00097 0.01882 0.01978 2.61149 R5 2.87343 -0.01389 0.00287 -0.03928 -0.03667 2.83676 R6 2.66732 0.00104 -0.00015 0.00353 0.00338 2.67070 R7 2.05847 0.00023 0.00042 -0.00188 -0.00146 2.05701 R8 2.61568 0.00513 0.00051 0.00760 0.00813 2.62381 R9 2.06124 -0.00045 0.00042 -0.00354 -0.00312 2.05812 R10 2.66729 0.00108 -0.00016 0.00361 0.00346 2.67075 R11 2.06117 -0.00043 0.00042 -0.00351 -0.00309 2.05808 R12 2.05840 0.00024 0.00042 -0.00186 -0.00144 2.05696 R13 3.22622 0.03116 -0.00930 0.08458 0.07577 3.30200 R14 2.14897 -0.01317 0.00012 -0.02230 -0.02218 2.12678 R15 2.15968 -0.01377 0.00001 -0.02266 -0.02265 2.13702 R16 3.23026 0.03046 -0.00934 0.08442 0.07557 3.30583 R17 2.14839 -0.01321 0.00014 -0.02249 -0.02235 2.12604 R18 2.16122 -0.01401 0.00003 -0.02321 -0.02318 2.13804 R19 2.66638 0.06006 0.01496 0.08491 0.09987 2.76626 R20 2.63932 0.06564 0.01418 0.09465 0.10883 2.74814 A1 2.10069 -0.00156 -0.00045 0.00148 0.00114 2.10183 A2 1.98236 0.00646 -0.00239 0.01729 0.01453 1.99688 A3 2.20011 -0.00491 0.00284 -0.01883 -0.01575 2.18436 A4 2.09999 -0.00156 -0.00042 0.00134 0.00103 2.10102 A5 1.98098 0.00671 -0.00239 0.01791 0.01516 1.99614 A6 2.20220 -0.00515 0.00281 -0.01930 -0.01625 2.18595 A7 2.08061 0.00063 -0.00017 -0.00030 -0.00053 2.08008 A8 2.10843 0.00043 0.00011 0.00346 0.00360 2.11203 A9 2.09415 -0.00106 0.00006 -0.00316 -0.00307 2.09107 A10 2.10242 0.00094 0.00059 -0.00106 -0.00051 2.10190 A11 2.08147 -0.00083 -0.00018 -0.00174 -0.00189 2.07957 A12 2.09930 -0.00011 -0.00041 0.00280 0.00241 2.10171 A13 2.10233 0.00093 0.00059 -0.00110 -0.00055 2.10178 A14 2.09938 -0.00012 -0.00041 0.00278 0.00239 2.10176 A15 2.08148 -0.00082 -0.00018 -0.00168 -0.00184 2.07964 A16 2.08033 0.00062 -0.00015 -0.00037 -0.00059 2.07974 A17 2.10889 0.00041 0.00010 0.00343 0.00356 2.11245 A18 2.09396 -0.00103 0.00005 -0.00306 -0.00297 2.09099 A19 1.84409 -0.00167 0.00037 0.00329 0.00434 1.84843 A20 1.89593 0.00176 0.00048 0.00537 0.00557 1.90150 A21 1.91034 0.00225 0.00012 0.00554 0.00542 1.91576 A22 2.02613 -0.00013 -0.00221 0.00654 0.00411 2.03024 A23 1.96583 -0.00100 -0.00058 -0.00109 -0.00187 1.96396 A24 1.82000 -0.00085 0.00189 -0.01896 -0.01695 1.80306 A25 1.84473 -0.00178 0.00038 0.00273 0.00379 1.84852 A26 1.89986 0.00184 0.00039 0.00580 0.00591 1.90577 A27 1.91069 0.00208 0.00012 0.00497 0.00484 1.91553 A28 2.02583 -0.00004 -0.00223 0.00728 0.00482 2.03065 A29 1.96159 -0.00086 -0.00049 -0.00104 -0.00172 1.95987 A30 1.81991 -0.00089 0.00188 -0.01913 -0.01712 1.80279 A31 1.77050 -0.00990 0.00414 -0.04344 -0.04037 1.73013 A32 1.89382 -0.00031 0.00120 -0.01209 -0.01110 1.88272 A33 2.00333 -0.00297 0.00268 -0.05282 -0.05398 1.94935 A34 1.88129 0.00078 -0.00010 0.00083 0.00025 1.88154 A35 2.00950 -0.00325 0.00207 -0.05001 -0.05185 1.95765 A36 1.89768 0.01440 -0.01038 0.14722 0.13848 2.03616 D1 0.00069 0.00000 -0.00002 0.00009 0.00007 0.00076 D2 -3.13424 0.00071 -0.00032 0.00668 0.00643 -3.12781 D3 3.13426 -0.00075 0.00031 -0.00721 -0.00697 3.12730 D4 -0.00066 -0.00005 0.00002 -0.00062 -0.00061 -0.00127 D5 -0.00280 -0.00022 0.00012 -0.00214 -0.00201 -0.00482 D6 3.14040 -0.00020 0.00007 -0.00161 -0.00153 3.13888 D7 -3.13531 0.00058 -0.00026 0.00595 0.00566 -3.12965 D8 0.00790 0.00060 -0.00031 0.00648 0.00615 0.01405 D9 0.03954 0.00185 -0.00131 0.02156 0.02025 0.05979 D10 -2.14565 0.00200 0.00084 0.00854 0.00930 -2.13634 D11 2.16057 0.00091 -0.00173 0.02521 0.02356 2.18413 D12 -3.11061 0.00107 -0.00096 0.01388 0.01293 -3.09768 D13 0.98739 0.00122 0.00120 0.00087 0.00199 0.98938 D14 -0.98958 0.00013 -0.00138 0.01754 0.01625 -0.97333 D15 0.00188 0.00021 -0.00008 0.00198 0.00189 0.00377 D16 -3.14108 0.00019 -0.00004 0.00134 0.00128 -3.13980 D17 3.13590 -0.00054 0.00024 -0.00534 -0.00507 3.13083 D18 -0.00706 -0.00056 0.00029 -0.00598 -0.00567 -0.01273 D19 -0.03850 -0.00179 0.00128 -0.02061 -0.01933 -0.05783 D20 2.14900 -0.00187 -0.00095 -0.00672 -0.00758 2.14143 D21 -2.15504 -0.00085 0.00158 -0.02367 -0.02216 -2.17721 D22 3.11022 -0.00106 0.00097 -0.01367 -0.01270 3.09752 D23 -0.98545 -0.00113 -0.00126 0.00022 -0.00095 -0.98640 D24 0.99368 -0.00012 0.00127 -0.01673 -0.01553 0.97815 D25 -0.00232 -0.00022 0.00010 -0.00201 -0.00190 -0.00422 D26 3.13968 -0.00009 0.00007 -0.00127 -0.00120 3.13848 D27 3.14063 -0.00019 0.00006 -0.00138 -0.00131 3.13932 D28 -0.00055 -0.00007 0.00003 -0.00064 -0.00061 -0.00116 D29 0.00020 0.00000 0.00000 -0.00004 -0.00005 0.00015 D30 -3.14120 0.00013 -0.00004 0.00084 0.00080 -3.14040 D31 3.14138 -0.00013 0.00003 -0.00079 -0.00076 3.14062 D32 -0.00002 0.00001 0.00000 0.00010 0.00009 0.00007 D33 0.00237 0.00022 -0.00010 0.00212 0.00200 0.00437 D34 -3.14082 0.00021 -0.00006 0.00159 0.00152 -3.13930 D35 -3.13942 0.00009 -0.00007 0.00124 0.00116 -3.13825 D36 0.00058 0.00008 -0.00003 0.00071 0.00069 0.00126 D37 -0.05666 -0.00215 0.00182 -0.02877 -0.02626 -0.08293 D38 1.92181 -0.00587 0.00429 -0.05190 -0.04716 1.87465 D39 -2.23493 0.01052 -0.00645 0.09369 0.08607 -2.14886 D40 2.04541 -0.00122 0.00136 -0.01552 -0.01338 2.03203 D41 -2.25930 -0.00494 0.00383 -0.03865 -0.03427 -2.29358 D42 -0.13285 0.01145 -0.00691 0.10694 0.09895 -0.03390 D43 -2.14142 -0.00327 0.00177 -0.03701 -0.03460 -2.17602 D44 -0.16295 -0.00699 0.00424 -0.06013 -0.05549 -0.21844 D45 1.96350 0.00940 -0.00650 0.08546 0.07773 2.04123 D46 0.05638 0.00212 -0.00181 0.02846 0.02595 0.08233 D47 -1.93149 0.00655 -0.00510 0.06074 0.05531 -1.87618 D48 2.23049 -0.01044 0.00682 -0.09643 -0.08846 2.14202 D49 -2.05099 0.00112 -0.00123 0.01458 0.01253 -2.03846 D50 2.24434 0.00555 -0.00452 0.04685 0.04189 2.28623 D51 0.12312 -0.01144 0.00740 -0.11032 -0.10188 0.02124 D52 2.13961 0.00305 -0.00170 0.03565 0.03328 2.17289 D53 0.15175 0.00747 -0.00499 0.06792 0.06264 0.21439 D54 -1.96946 -0.00951 0.00693 -0.08925 -0.08113 -2.05060 Item Value Threshold Converged? Maximum Force 0.065644 0.000450 NO RMS Force 0.010787 0.000300 NO Maximum Displacement 0.200952 0.001800 NO RMS Displacement 0.030992 0.001200 NO Predicted change in Energy=-1.788433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789104 -0.654523 0.012217 2 6 0 -3.367884 -0.650859 0.009079 3 6 0 -2.672100 0.543096 -0.001841 4 6 0 -3.391269 1.759702 -0.005193 5 6 0 -4.779721 1.755878 -0.002660 6 6 0 -5.492022 0.535220 0.003485 7 6 0 -5.406426 -2.023881 0.004796 8 6 0 -2.744959 -2.016632 0.000655 9 1 0 -1.583686 0.557876 -0.006014 10 1 0 -2.842430 2.700397 -0.010841 11 1 0 -5.333795 2.693485 -0.006366 12 1 0 -6.580484 0.543954 0.003257 13 16 0 -4.073803 -3.150460 0.095005 14 8 0 -4.069392 -3.734528 1.437269 15 8 0 -4.080775 -4.081753 -1.021911 16 1 0 -2.071280 -2.110361 -0.895509 17 1 0 -2.032199 -2.117180 0.873543 18 1 0 -6.078631 -2.116840 -0.893051 19 1 0 -6.120106 -2.126351 0.876011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421228 0.000000 3 C 2.432323 1.381942 0.000000 4 C 2.789754 2.410716 1.413274 0.000000 5 C 2.410465 2.790305 2.431647 1.388460 0.000000 6 C 1.381904 2.432853 2.819937 2.431583 1.413300 7 C 1.502093 2.457817 3.750461 4.286777 3.831370 8 C 2.456421 1.501148 2.560767 3.831246 4.286269 9 H 3.427090 2.155141 1.088523 2.170654 3.413189 10 H 3.878860 3.392258 2.164033 1.089111 2.155291 11 H 3.392078 3.879392 3.421814 2.155310 1.089091 12 H 2.155336 3.427596 3.908388 3.413094 2.170609 13 S 2.597732 2.598790 3.951773 4.958385 4.957823 14 O 3.469177 3.469993 4.724566 5.720760 5.720360 15 O 3.649254 3.652696 4.941066 5.969232 5.967020 16 H 3.214031 2.151652 2.863645 4.184784 4.804231 17 H 3.237557 2.163666 2.872776 4.201126 4.828788 18 H 2.149595 3.211088 4.412932 4.799769 4.180659 19 H 2.164252 3.240891 4.448069 4.829542 4.200047 6 7 8 9 10 6 C 0.000000 7 C 2.560533 0.000000 8 C 3.749441 2.661480 0.000000 9 H 3.908413 4.612909 2.824304 0.000000 10 H 3.421773 5.375233 4.718050 2.484926 0.000000 11 H 2.164080 4.717939 5.374693 4.315570 2.491378 12 H 1.088498 2.823507 4.611710 4.996827 4.315495 13 S 3.950184 1.747341 1.749369 4.467957 5.979967 14 O 4.723384 2.601144 2.601758 5.165901 6.709002 15 O 4.935534 2.654489 2.663601 5.365972 6.968021 16 H 4.416872 3.455608 1.125050 2.854547 4.951838 17 H 4.445515 3.485518 1.131402 2.851440 4.964641 18 H 2.860299 1.125446 3.452842 5.305231 5.870014 19 H 2.870497 1.130865 3.488539 5.344357 5.901455 11 12 13 14 15 11 H 0.000000 12 H 2.484917 0.000000 13 S 5.979093 4.465486 0.000000 14 O 6.708364 5.164047 1.463840 0.000000 15 O 6.964571 5.356928 1.454255 2.483599 0.000000 16 H 5.874650 5.309057 2.464350 3.474510 2.817878 17 H 5.900617 5.340968 2.417009 2.661532 3.413057 18 H 4.947749 2.852201 2.462511 3.476254 2.805158 19 H 4.962630 2.846784 2.417877 2.665834 3.403612 16 17 18 19 16 H 0.000000 17 H 1.769497 0.000000 18 H 4.007357 4.415254 0.000000 19 H 4.419449 4.087919 1.769573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704640 0.709611 -0.027564 2 6 0 0.705883 -0.711614 -0.030045 3 6 0 1.898549 -1.409484 -0.013056 4 6 0 3.116166 -0.692440 0.011455 5 6 0 3.114720 0.696018 0.013341 6 6 0 1.895498 1.410449 -0.009046 7 6 0 -0.663095 1.329318 -0.066916 8 6 0 -0.660420 -1.332159 -0.069819 9 1 0 1.911513 -2.497924 -0.016448 10 1 0 4.055776 -1.242921 0.027795 11 1 0 4.053132 1.248454 0.031109 12 1 0 1.906144 2.498895 -0.009509 13 16 0 -1.793795 -0.001299 -0.002264 14 8 0 -2.408770 -0.004097 1.326128 15 8 0 -2.698981 0.006804 -1.140433 16 1 0 -0.734569 -2.006070 -0.967641 17 1 0 -0.782388 -2.044357 0.800795 18 1 0 -0.734075 2.001287 -0.966943 19 1 0 -0.784444 2.043561 0.801408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5475971 0.6751383 0.5999079 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 340.9136515171 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000964 0.000662 -0.000137 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) = -0.984194798398E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9971 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 -0.000618403 -0.010017282 -0.000801594 2 6 0.000281893 -0.009763562 -0.000774497 3 6 0.000962011 0.008319236 0.000367812 4 6 0.003856087 -0.003694209 -0.000033840 5 6 -0.003832025 -0.003730744 -0.000010449 6 6 -0.000890948 0.008419484 0.000412590 7 6 -0.018110772 0.017520765 -0.001165914 8 6 0.017913014 0.015919619 -0.000964363 9 1 -0.000112114 0.000080579 0.000017476 10 1 -0.000003061 0.000027537 0.000008715 11 1 0.000001292 0.000034480 0.000007503 12 1 0.000109893 0.000059133 0.000026296 13 16 -0.000220458 -0.026031791 0.012349863 14 8 0.000176396 0.003914840 -0.008994949 15 8 0.000563116 0.008771054 0.001336959 16 1 -0.005677082 -0.003645658 0.005722357 17 1 -0.005258545 -0.001086872 -0.006730761 18 1 0.005586581 -0.003887546 0.005801501 19 1 0.005273125 -0.001209062 -0.006574703 ------------------------------------------------------------------- Cartesian Forces: Max 0.026031791 RMS 0.007155707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009809372 RMS 0.002782325 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.66D-02 DEPred=-1.79D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.4270D+00 1.1138D+00 Trust test= 9.27D-01 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01623 0.01685 0.02013 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04433 Eigenvalues --- 0.05712 0.06758 0.07718 0.08193 0.08295 Eigenvalues --- 0.09635 0.09687 0.09934 0.10682 0.12478 Eigenvalues --- 0.12560 0.15559 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22525 0.22817 0.24071 Eigenvalues --- 0.24653 0.27575 0.33599 0.33654 0.33783 Eigenvalues --- 0.33804 0.34863 0.35230 0.37185 0.37230 Eigenvalues --- 0.37230 0.37231 0.37479 0.41938 0.43580 Eigenvalues --- 0.46071 0.47670 0.48857 0.52330 0.61133 Eigenvalues --- 1.11748 RFO step: Lambda=-4.17215798D-03 EMin= 1.62268134D-02 Quartic linear search produced a step of 0.11815. Iteration 1 RMS(Cart)= 0.01596286 RMS(Int)= 0.00059047 Iteration 2 RMS(Cart)= 0.00045420 RMS(Int)= 0.00029882 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00029882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68573 0.00418 -0.00186 0.00738 0.00530 2.69103 R2 2.61142 0.00533 0.00234 0.01410 0.01643 2.62785 R3 2.83854 -0.00433 -0.00441 -0.01401 -0.01852 2.82003 R4 2.61149 0.00532 0.00234 0.01406 0.01640 2.62789 R5 2.83676 -0.00395 -0.00433 -0.01298 -0.01739 2.81936 R6 2.67070 -0.00399 0.00040 -0.00941 -0.00901 2.66169 R7 2.05701 -0.00011 -0.00017 -0.00090 -0.00107 2.05594 R8 2.62381 0.00223 0.00096 0.00535 0.00632 2.63013 R9 2.05812 0.00002 -0.00037 -0.00065 -0.00101 2.05711 R10 2.67075 -0.00399 0.00041 -0.00940 -0.00899 2.66176 R11 2.05808 0.00003 -0.00037 -0.00062 -0.00099 2.05710 R12 2.05696 -0.00011 -0.00017 -0.00089 -0.00106 2.05590 R13 3.30200 0.00936 0.00895 0.03321 0.04232 3.34432 R14 2.12678 -0.00764 -0.00262 -0.02166 -0.02429 2.10250 R15 2.13702 -0.00828 -0.00268 -0.02334 -0.02602 2.11100 R16 3.30583 0.00836 0.00893 0.03233 0.04143 3.34726 R17 2.12604 -0.00765 -0.00264 -0.02172 -0.02436 2.10167 R18 2.13804 -0.00841 -0.00274 -0.02372 -0.02646 2.11158 R19 2.76626 -0.00981 0.01180 -0.04117 -0.02937 2.73689 R20 2.74814 -0.00665 0.01286 -0.02600 -0.01315 2.73500 A1 2.10183 -0.00139 0.00013 -0.00310 -0.00292 2.09891 A2 1.99688 0.00202 0.00172 0.00751 0.00908 2.00597 A3 2.18436 -0.00064 -0.00186 -0.00439 -0.00616 2.17821 A4 2.10102 -0.00134 0.00012 -0.00282 -0.00266 2.09836 A5 1.99614 0.00225 0.00179 0.00837 0.01003 2.00616 A6 2.18595 -0.00092 -0.00192 -0.00553 -0.00736 2.17859 A7 2.08008 0.00022 -0.00006 0.00020 0.00012 2.08020 A8 2.11203 -0.00002 0.00043 0.00086 0.00130 2.11333 A9 2.09107 -0.00019 -0.00036 -0.00106 -0.00142 2.08966 A10 2.10190 0.00113 -0.00006 0.00269 0.00261 2.10452 A11 2.07957 -0.00055 -0.00022 -0.00151 -0.00173 2.07785 A12 2.10171 -0.00058 0.00028 -0.00118 -0.00088 2.10082 A13 2.10178 0.00114 -0.00007 0.00273 0.00264 2.10442 A14 2.10176 -0.00059 0.00028 -0.00122 -0.00092 2.10084 A15 2.07964 -0.00055 -0.00022 -0.00151 -0.00172 2.07792 A16 2.07974 0.00024 -0.00007 0.00031 0.00022 2.07996 A17 2.11245 -0.00006 0.00042 0.00065 0.00108 2.11353 A18 2.09099 -0.00018 -0.00035 -0.00096 -0.00130 2.08970 A19 1.84843 -0.00178 0.00051 -0.00534 -0.00452 1.84391 A20 1.90150 0.00281 0.00066 0.02615 0.02656 1.92806 A21 1.91576 0.00236 0.00064 0.02038 0.02087 1.93663 A22 2.03024 -0.00234 0.00049 -0.03380 -0.03340 1.99684 A23 1.96396 -0.00086 -0.00022 -0.00773 -0.00812 1.95584 A24 1.80306 0.00030 -0.00200 0.00457 0.00189 1.80495 A25 1.84852 -0.00179 0.00045 -0.00592 -0.00516 1.84336 A26 1.90577 0.00273 0.00070 0.02498 0.02542 1.93119 A27 1.91553 0.00222 0.00057 0.01957 0.01997 1.93550 A28 2.03065 -0.00227 0.00057 -0.03310 -0.03260 1.99805 A29 1.95987 -0.00073 -0.00020 -0.00596 -0.00632 1.95355 A30 1.80279 0.00028 -0.00202 0.00442 0.00181 1.80459 A31 1.73013 -0.00079 -0.00477 -0.00589 -0.01116 1.71897 A32 1.88272 0.00103 -0.00131 0.01074 0.00942 1.89213 A33 1.94935 -0.00134 -0.00638 -0.02600 -0.03399 1.91536 A34 1.88154 0.00082 0.00003 0.00999 0.00998 1.89153 A35 1.95765 -0.00208 -0.00613 -0.03176 -0.03939 1.91827 A36 2.03616 0.00203 0.01636 0.03757 0.05467 2.09083 D1 0.00076 -0.00002 0.00001 -0.00082 -0.00082 -0.00006 D2 -3.12781 0.00035 0.00076 -0.00200 -0.00123 -3.12904 D3 3.12730 -0.00041 -0.00082 0.00042 -0.00042 3.12688 D4 -0.00127 -0.00004 -0.00007 -0.00076 -0.00084 -0.00210 D5 -0.00482 -0.00009 -0.00024 0.00172 0.00148 -0.00334 D6 3.13888 -0.00010 -0.00018 0.00137 0.00119 3.14007 D7 -3.12965 0.00032 0.00067 0.00023 0.00090 -3.12874 D8 0.01405 0.00031 0.00073 -0.00012 0.00061 0.01466 D9 0.05979 0.00055 0.00239 0.00863 0.01099 0.07077 D10 -2.13634 0.00283 0.00110 0.03740 0.03872 -2.09762 D11 2.18413 -0.00024 0.00278 0.00751 0.01015 2.19428 D12 -3.09768 0.00013 0.00153 0.00996 0.01144 -3.08624 D13 0.98938 0.00242 0.00023 0.03873 0.03917 1.02855 D14 -0.97333 -0.00066 0.00192 0.00884 0.01061 -0.96273 D15 0.00377 0.00011 0.00022 -0.00067 -0.00044 0.00333 D16 -3.13980 0.00011 0.00015 -0.00074 -0.00059 -3.14038 D17 3.13083 -0.00028 -0.00060 0.00076 0.00016 3.13099 D18 -0.01273 -0.00028 -0.00067 0.00068 0.00002 -0.01272 D19 -0.05783 -0.00052 -0.00228 -0.00752 -0.00977 -0.06761 D20 2.14143 -0.00277 -0.00090 -0.03655 -0.03764 2.10379 D21 -2.17721 0.00019 -0.00262 -0.00769 -0.01017 -2.18738 D22 3.09752 -0.00012 -0.00150 -0.00880 -0.01026 3.08726 D23 -0.98640 -0.00237 -0.00011 -0.03782 -0.03813 -1.02453 D24 0.97815 0.00059 -0.00184 -0.00896 -0.01066 0.96749 D25 -0.00422 -0.00011 -0.00022 0.00123 0.00100 -0.00322 D26 3.13848 -0.00004 -0.00014 0.00008 -0.00006 3.13842 D27 3.13932 -0.00010 -0.00015 0.00129 0.00114 3.14047 D28 -0.00116 -0.00004 -0.00007 0.00015 0.00008 -0.00108 D29 0.00015 -0.00001 -0.00001 -0.00033 -0.00034 -0.00019 D30 -3.14040 0.00007 0.00009 -0.00108 -0.00098 -3.14138 D31 3.14062 -0.00007 -0.00009 0.00082 0.00073 3.14135 D32 0.00007 0.00000 0.00001 0.00008 0.00009 0.00016 D33 0.00437 0.00011 0.00024 -0.00113 -0.00090 0.00347 D34 -3.13930 0.00012 0.00018 -0.00079 -0.00061 -3.13991 D35 -3.13825 0.00004 0.00014 -0.00040 -0.00027 -3.13852 D36 0.00126 0.00005 0.00008 -0.00006 0.00003 0.00129 D37 -0.08293 -0.00064 -0.00310 -0.01098 -0.01378 -0.09670 D38 1.87465 0.00024 -0.00557 0.00078 -0.00466 1.86999 D39 -2.14886 0.00270 0.01017 0.03896 0.04862 -2.10024 D40 2.03203 0.00014 -0.00158 -0.00283 -0.00411 2.02792 D41 -2.29358 0.00102 -0.00405 0.00894 0.00500 -2.28858 D42 -0.03390 0.00348 0.01169 0.04712 0.05828 0.02438 D43 -2.17602 -0.00189 -0.00409 -0.02808 -0.03174 -2.20776 D44 -0.21844 -0.00101 -0.00656 -0.01631 -0.02263 -0.24107 D45 2.04123 0.00145 0.00918 0.02187 0.03065 2.07189 D46 0.08233 0.00062 0.00307 0.01057 0.01332 0.09564 D47 -1.87618 -0.00043 0.00654 -0.00179 0.00465 -1.87153 D48 2.14202 -0.00219 -0.01045 -0.03525 -0.04512 2.09690 D49 -2.03846 -0.00010 0.00148 0.00405 0.00518 -2.03327 D50 2.28623 -0.00115 0.00495 -0.00831 -0.00349 2.28274 D51 0.02124 -0.00290 -0.01204 -0.04176 -0.05325 -0.03201 D52 2.17289 0.00177 0.00393 0.02730 0.03079 2.20368 D53 0.21439 0.00072 0.00740 0.01494 0.02212 0.23651 D54 -2.05060 -0.00103 -0.00959 -0.01852 -0.02764 -2.07824 Item Value Threshold Converged? Maximum Force 0.009809 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.095958 0.001800 NO RMS Displacement 0.015999 0.001200 NO Predicted change in Energy=-2.138731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791229 -0.660536 0.014676 2 6 0 -3.367205 -0.657259 0.011302 3 6 0 -2.669920 0.545845 -0.001230 4 6 0 -3.389413 1.756708 -0.006409 5 6 0 -4.781209 1.753358 -0.002960 6 6 0 -5.494739 0.538945 0.005538 7 6 0 -5.417232 -2.015168 0.008501 8 6 0 -2.734892 -2.008568 0.004993 9 1 0 -1.582133 0.564623 -0.005083 10 1 0 -2.841357 2.697231 -0.013204 11 1 0 -5.333830 2.691214 -0.007182 12 1 0 -6.582592 0.552339 0.006551 13 16 0 -4.074110 -3.162214 0.119317 14 8 0 -4.070673 -3.735440 1.449344 15 8 0 -4.076384 -4.030974 -1.038234 16 1 0 -2.091851 -2.136490 -0.893354 17 1 0 -2.017215 -2.116737 0.854594 18 1 0 -6.058337 -2.143420 -0.891722 19 1 0 -6.135743 -2.127218 0.856493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424033 0.000000 3 C 2.440402 1.390620 0.000000 4 C 2.794388 2.414135 1.408505 0.000000 5 C 2.413979 2.794761 2.432207 1.391804 0.000000 6 C 1.390598 2.440767 2.824836 2.432177 1.408544 7 C 1.492295 2.458971 3.755876 4.282443 3.821838 8 C 2.458822 1.491943 2.555247 3.821758 4.282472 9 H 3.435070 2.163272 1.087956 2.165024 3.412797 10 H 3.882960 3.395544 2.158238 1.088574 2.157319 11 H 3.395456 3.883327 3.420389 2.157326 1.088569 12 H 2.163356 3.435384 3.912685 3.412779 2.165068 13 S 2.604536 2.605030 3.966861 4.967939 4.967675 14 O 3.468791 3.469587 4.732408 5.722502 5.721971 15 O 3.602704 3.603667 4.899061 5.918941 5.918367 16 H 3.207741 2.152453 2.885303 4.198492 4.812106 17 H 3.243630 2.159557 2.871899 4.198551 4.832463 18 H 2.150829 3.204110 4.416616 4.808111 4.195931 19 H 2.160446 3.246526 4.460144 4.834440 4.199082 6 7 8 9 10 6 C 0.000000 7 C 2.555290 0.000000 8 C 3.755872 2.682351 0.000000 9 H 3.912705 4.622066 2.819622 0.000000 10 H 3.420378 5.370503 4.707038 2.476636 0.000000 11 H 2.158313 4.707147 5.370529 4.312496 2.492487 12 H 1.087936 2.819602 4.622017 5.000487 4.312516 13 S 3.966070 1.769738 1.771292 4.484946 5.989185 14 O 4.731058 2.616981 2.617737 5.176749 6.710404 15 O 4.897484 2.637613 2.641600 5.329935 6.916988 16 H 4.421041 3.447640 1.112157 2.888745 4.970038 17 H 4.457209 3.505183 1.117400 2.849216 4.960501 18 H 2.884060 1.112595 3.444934 5.306226 5.878151 19 H 2.871138 1.117095 3.507836 5.359448 5.906323 11 12 13 14 15 11 H 0.000000 12 H 2.476769 0.000000 13 S 5.988783 4.483648 0.000000 14 O 6.709614 5.174595 1.448299 0.000000 15 O 6.916072 5.327233 1.447298 2.505078 0.000000 16 H 5.882385 5.310968 2.450911 3.458412 2.747441 17 H 5.904150 5.355913 2.421667 2.681532 3.389289 18 H 4.967999 2.889438 2.448939 3.459180 2.740887 19 H 4.960473 2.846419 2.421771 2.683722 3.384558 16 17 18 19 16 H 0.000000 17 H 1.749653 0.000000 18 H 3.966492 4.402385 0.000000 19 H 4.406258 4.118541 1.750003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696710 0.711578 -0.028606 2 6 0 0.697163 -0.712455 -0.029677 3 6 0 1.898756 -1.412166 -0.009633 4 6 0 3.110808 -0.695109 0.015759 5 6 0 3.110214 0.696694 0.016953 6 6 0 1.897455 1.412668 -0.007444 7 6 0 -0.656014 1.340282 -0.071204 8 6 0 -0.654807 -1.342069 -0.070365 9 1 0 1.915404 -2.499994 -0.011301 10 1 0 4.050064 -1.245058 0.034433 11 1 0 4.048987 1.247428 0.036417 12 1 0 1.913041 2.500492 -0.007773 13 16 0 -1.808310 -0.000361 0.011645 14 8 0 -2.416150 -0.000510 1.326218 15 8 0 -2.646476 0.001791 -1.168248 16 1 0 -0.760492 -1.986297 -0.970750 17 1 0 -0.786638 -2.058159 0.777230 18 1 0 -0.759355 1.980192 -0.975473 19 1 0 -0.788746 2.060378 0.772446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5233501 0.6772415 0.6016131 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 341.0252036955 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000746 0.001324 0.000101 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) = -0.101009581515 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9971 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 0.001964380 -0.000395430 -0.001112350 2 6 -0.002060757 -0.000250121 -0.001077033 3 6 -0.002500608 0.002331808 0.000438685 4 6 0.002268793 -0.002770979 0.000060580 5 6 -0.002267598 -0.002808542 0.000052466 6 6 0.002567297 0.002389909 0.000421533 7 6 -0.007384598 0.005255229 0.001887112 8 6 0.007049376 0.004535521 0.002196985 9 1 -0.000099383 -0.000689467 -0.000027496 10 1 -0.000182478 0.000548614 -0.000037312 11 1 0.000177481 0.000546490 -0.000028370 12 1 0.000102287 -0.000695428 -0.000014105 13 16 0.000149082 -0.000813517 -0.000123127 14 8 0.000083073 -0.002571821 -0.001617297 15 8 0.000207415 0.000010006 0.001443012 16 1 -0.002018332 -0.002016524 0.000675102 17 1 -0.001729555 -0.000244136 -0.002008546 18 1 0.001930131 -0.002109283 0.000784531 19 1 0.001743994 -0.000252329 -0.001914371 ------------------------------------------------------------------- Cartesian Forces: Max 0.007384598 RMS 0.002163082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002921152 RMS 0.000928444 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.59D-03 DEPred=-2.14D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.8731D+00 6.1454D-01 Trust test= 1.21D+00 RLast= 2.05D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01603 0.01687 0.02010 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04389 Eigenvalues --- 0.05632 0.05707 0.07743 0.08112 0.08117 Eigenvalues --- 0.09526 0.09637 0.09918 0.11609 0.12348 Eigenvalues --- 0.12553 0.15348 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.22000 0.22341 0.22805 0.24074 Eigenvalues --- 0.24654 0.27663 0.33509 0.33654 0.33687 Eigenvalues --- 0.33804 0.34042 0.35266 0.35652 0.37230 Eigenvalues --- 0.37230 0.37247 0.37978 0.41953 0.43510 Eigenvalues --- 0.46118 0.47667 0.49611 0.52194 0.61370 Eigenvalues --- 1.11712 RFO step: Lambda=-4.96086684D-04 EMin= 1.60337920D-02 Quartic linear search produced a step of 0.23481. Iteration 1 RMS(Cart)= 0.00841556 RMS(Int)= 0.00016489 Iteration 2 RMS(Cart)= 0.00012548 RMS(Int)= 0.00009361 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69103 -0.00136 0.00124 -0.00643 -0.00520 2.68583 R2 2.62785 -0.00094 0.00386 -0.00362 0.00024 2.62809 R3 2.82003 -0.00024 -0.00435 0.00051 -0.00385 2.81618 R4 2.62789 -0.00093 0.00385 -0.00358 0.00027 2.62816 R5 2.81936 -0.00011 -0.00408 0.00068 -0.00341 2.81595 R6 2.66169 -0.00282 -0.00212 -0.00605 -0.00816 2.65352 R7 2.05594 -0.00011 -0.00025 -0.00037 -0.00062 2.05532 R8 2.63013 0.00033 0.00148 0.00046 0.00194 2.63207 R9 2.05711 0.00038 -0.00024 0.00130 0.00107 2.05817 R10 2.66176 -0.00284 -0.00211 -0.00611 -0.00822 2.65354 R11 2.05710 0.00038 -0.00023 0.00130 0.00106 2.05816 R12 2.05590 -0.00011 -0.00025 -0.00037 -0.00062 2.05528 R13 3.34432 0.00292 0.00994 0.00326 0.01322 3.35754 R14 2.10250 -0.00150 -0.00570 -0.00198 -0.00769 2.09481 R15 2.11100 -0.00255 -0.00611 -0.00512 -0.01123 2.09978 R16 3.34726 0.00226 0.00973 0.00269 0.01244 3.35969 R17 2.10167 -0.00148 -0.00572 -0.00191 -0.00763 2.09405 R18 2.11158 -0.00261 -0.00621 -0.00528 -0.01150 2.10008 R19 2.73689 -0.00047 -0.00690 0.00596 -0.00094 2.73595 R20 2.73500 -0.00116 -0.00309 0.00122 -0.00187 2.73313 A1 2.09891 -0.00034 -0.00069 -0.00108 -0.00177 2.09714 A2 2.00597 0.00097 0.00213 0.00355 0.00566 2.01163 A3 2.17821 -0.00063 -0.00145 -0.00237 -0.00382 2.17439 A4 2.09836 -0.00030 -0.00062 -0.00084 -0.00146 2.09690 A5 2.00616 0.00101 0.00235 0.00344 0.00577 2.01194 A6 2.17859 -0.00071 -0.00173 -0.00251 -0.00425 2.17434 A7 2.08020 0.00057 0.00003 0.00280 0.00283 2.08303 A8 2.11333 -0.00099 0.00030 -0.00674 -0.00643 2.10689 A9 2.08966 0.00042 -0.00033 0.00394 0.00361 2.09326 A10 2.10452 -0.00027 0.00061 -0.00193 -0.00132 2.10320 A11 2.07785 0.00058 -0.00041 0.00427 0.00386 2.08171 A12 2.10082 -0.00031 -0.00021 -0.00234 -0.00254 2.09828 A13 2.10442 -0.00026 0.00062 -0.00187 -0.00125 2.10317 A14 2.10084 -0.00031 -0.00022 -0.00234 -0.00256 2.09828 A15 2.07792 0.00057 -0.00040 0.00421 0.00381 2.08173 A16 2.07996 0.00060 0.00005 0.00293 0.00298 2.08293 A17 2.11353 -0.00101 0.00025 -0.00683 -0.00658 2.10695 A18 2.08970 0.00042 -0.00030 0.00391 0.00360 2.09330 A19 1.84391 -0.00093 -0.00106 -0.00493 -0.00593 1.83798 A20 1.92806 0.00131 0.00624 0.00906 0.01502 1.94308 A21 1.93663 0.00098 0.00490 0.00790 0.01273 1.94936 A22 1.99684 -0.00155 -0.00784 -0.01928 -0.02708 1.96976 A23 1.95584 0.00003 -0.00191 0.00255 0.00059 1.95643 A24 1.80495 0.00031 0.00044 0.00570 0.00576 1.81071 A25 1.84336 -0.00083 -0.00121 -0.00479 -0.00594 1.83742 A26 1.93119 0.00123 0.00597 0.00843 0.01410 1.94529 A27 1.93550 0.00092 0.00469 0.00798 0.01259 1.94809 A28 1.99805 -0.00157 -0.00766 -0.01967 -0.02728 1.97077 A29 1.95355 0.00004 -0.00148 0.00310 0.00157 1.95512 A30 1.80459 0.00034 0.00042 0.00597 0.00606 1.81065 A31 1.71897 -0.00018 -0.00262 0.00341 0.00067 1.71964 A32 1.89213 0.00088 0.00221 0.00695 0.00911 1.90124 A33 1.91536 0.00029 -0.00798 0.00049 -0.00776 1.90760 A34 1.89153 0.00077 0.00234 0.00642 0.00872 1.90024 A35 1.91827 0.00006 -0.00925 -0.00066 -0.01014 1.90812 A36 2.09083 -0.00154 0.01284 -0.01324 -0.00024 2.09059 D1 -0.00006 -0.00001 -0.00019 -0.00030 -0.00049 -0.00055 D2 -3.12904 0.00007 -0.00029 -0.00733 -0.00762 -3.13666 D3 3.12688 -0.00010 -0.00010 0.00712 0.00702 3.13390 D4 -0.00210 -0.00002 -0.00020 0.00009 -0.00011 -0.00221 D5 -0.00334 -0.00001 0.00035 0.00268 0.00301 -0.00032 D6 3.14007 -0.00003 0.00028 0.00187 0.00214 -3.14098 D7 -3.12874 0.00007 0.00021 -0.00557 -0.00532 -3.13407 D8 0.01466 0.00005 0.00014 -0.00638 -0.00620 0.00846 D9 0.07077 -0.00013 0.00258 -0.00379 -0.00121 0.06956 D10 -2.09762 0.00158 0.00909 0.01754 0.02683 -2.07079 D11 2.19428 -0.00013 0.00238 0.00070 0.00299 2.19728 D12 -3.08624 -0.00022 0.00269 0.00403 0.00670 -3.07954 D13 1.02855 0.00149 0.00920 0.02536 0.03475 1.06330 D14 -0.96273 -0.00022 0.00249 0.00852 0.01091 -0.95182 D15 0.00333 0.00003 -0.00010 -0.00225 -0.00234 0.00099 D16 -3.14038 0.00005 -0.00014 -0.00124 -0.00137 3.14143 D17 3.13099 -0.00005 0.00004 0.00556 0.00556 3.13656 D18 -0.01272 -0.00003 0.00000 0.00657 0.00654 -0.00618 D19 -0.06761 0.00014 -0.00229 0.00363 0.00133 -0.06627 D20 2.10379 -0.00159 -0.00884 -0.01852 -0.02756 2.07623 D21 -2.18738 0.00009 -0.00239 -0.00163 -0.00394 -2.19132 D22 3.08726 0.00022 -0.00241 -0.00378 -0.00618 3.08108 D23 -1.02453 -0.00151 -0.00895 -0.02593 -0.03507 -1.05960 D24 0.96749 0.00017 -0.00250 -0.00905 -0.01146 0.95604 D25 -0.00322 -0.00002 0.00024 0.00243 0.00265 -0.00056 D26 3.13842 0.00002 -0.00001 0.00226 0.00224 3.14067 D27 3.14047 -0.00004 0.00027 0.00145 0.00170 -3.14102 D28 -0.00108 0.00000 0.00002 0.00128 0.00129 0.00021 D29 -0.00019 0.00000 -0.00008 -0.00004 -0.00012 -0.00031 D30 -3.14138 0.00004 -0.00023 -0.00045 -0.00067 3.14114 D31 3.14135 -0.00004 0.00017 0.00013 0.00030 -3.14154 D32 0.00016 0.00000 0.00002 -0.00027 -0.00025 -0.00009 D33 0.00347 0.00002 -0.00021 -0.00252 -0.00272 0.00075 D34 -3.13991 0.00004 -0.00014 -0.00174 -0.00186 3.14142 D35 -3.13852 -0.00002 -0.00006 -0.00212 -0.00218 -3.14070 D36 0.00129 0.00000 0.00001 -0.00133 -0.00132 -0.00003 D37 -0.09670 0.00024 -0.00323 0.00516 0.00196 -0.09474 D38 1.86999 0.00128 -0.00110 0.01573 0.01462 1.88461 D39 -2.10024 0.00017 0.01142 0.00416 0.01544 -2.08480 D40 2.02792 0.00028 -0.00097 0.00131 0.00045 2.02837 D41 -2.28858 0.00132 0.00117 0.01187 0.01311 -2.27546 D42 0.02438 0.00021 0.01369 0.00030 0.01392 0.03831 D43 -2.20776 -0.00037 -0.00745 -0.00277 -0.01010 -2.21787 D44 -0.24107 0.00067 -0.00531 0.00779 0.00256 -0.23851 D45 2.07189 -0.00044 0.00720 -0.00378 0.00337 2.07526 D46 0.09564 -0.00025 0.00313 -0.00511 -0.00201 0.09363 D47 -1.87153 -0.00137 0.00109 -0.01609 -0.01498 -1.88651 D48 2.09690 0.00001 -0.01060 -0.00319 -0.01362 2.08328 D49 -2.03327 -0.00024 0.00122 -0.00023 0.00085 -2.03242 D50 2.28274 -0.00136 -0.00082 -0.01122 -0.01212 2.27062 D51 -0.03201 0.00002 -0.01250 0.00169 -0.01076 -0.04277 D52 2.20368 0.00037 0.00723 0.00332 0.01042 2.21411 D53 0.23651 -0.00075 0.00519 -0.00767 -0.00255 0.23396 D54 -2.07824 0.00062 -0.00649 0.00524 -0.00118 -2.07943 Item Value Threshold Converged? Maximum Force 0.002921 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.035375 0.001800 NO RMS Displacement 0.008414 0.001200 NO Predicted change in Energy=-3.501490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790184 -0.658940 0.011919 2 6 0 -3.368911 -0.655765 0.008756 3 6 0 -2.673224 0.548455 -0.000963 4 6 0 -3.388782 1.756628 -0.006381 5 6 0 -4.781604 1.753433 -0.002765 6 6 0 -5.491551 0.541963 0.005974 7 6 0 -5.423058 -2.008140 0.012112 8 6 0 -2.729655 -2.001820 0.009098 9 1 0 -1.585681 0.561755 -0.003310 10 1 0 -2.842731 2.698969 -0.013110 11 1 0 -5.332004 2.693249 -0.006566 12 1 0 -6.579124 0.550207 0.008901 13 16 0 -4.074271 -3.158927 0.127179 14 8 0 -4.070704 -3.747775 1.449821 15 8 0 -4.074243 -4.013509 -1.039654 16 1 0 -2.106702 -2.154945 -0.894459 17 1 0 -2.009502 -2.112842 0.848190 18 1 0 -6.044499 -2.162140 -0.892835 19 1 0 -6.143634 -2.123616 0.850025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421280 0.000000 3 C 2.437106 1.390762 0.000000 4 C 2.792711 2.412523 1.404185 0.000000 5 C 2.412433 2.792860 2.428424 1.392831 0.000000 6 C 1.390726 2.437244 2.818343 2.428416 1.404194 7 C 1.490258 2.459359 3.754721 4.279264 3.815903 8 C 2.459494 1.490138 2.550919 3.815838 4.279318 9 H 3.429164 2.159261 1.087627 2.163077 3.410868 10 H 3.881849 3.395819 2.157218 1.089138 2.157168 11 H 3.395745 3.881992 3.416033 2.157167 1.089132 12 H 2.159248 3.429261 3.905912 3.410860 2.163092 13 S 2.603027 2.603339 3.965354 4.964918 4.964724 14 O 3.482256 3.482772 4.745030 5.734457 5.733993 15 O 3.587688 3.587631 4.883978 5.901863 5.901958 16 H 3.203221 2.157895 2.903042 4.211035 4.819298 17 H 3.247363 2.162340 2.871252 4.195891 4.832883 18 H 2.156733 3.200125 4.416815 4.816158 4.209375 19 H 2.163220 3.249831 4.461825 4.835177 4.196890 6 7 8 9 10 6 C 0.000000 7 C 2.551030 0.000000 8 C 3.754852 2.693412 0.000000 9 H 3.905931 4.618447 2.807267 0.000000 10 H 3.416034 5.368016 4.702201 2.479507 0.000000 11 H 2.157230 4.702308 5.368066 4.310245 2.489288 12 H 1.087608 2.807426 4.618577 4.993471 4.310254 13 S 3.964840 1.776732 1.777872 4.478122 5.987596 14 O 4.743980 2.631007 2.631055 5.182564 6.723733 15 O 4.884099 2.635719 2.637174 5.310366 6.901287 16 H 4.420553 3.441168 1.108121 2.906212 4.987885 17 H 4.458921 3.516014 1.111316 2.838687 4.958793 18 H 2.902719 1.108528 3.439095 5.300181 5.886902 19 H 2.871053 1.111154 3.518130 5.358575 5.907477 11 12 13 14 15 11 H 0.000000 12 H 2.479551 0.000000 13 S 5.987298 4.477270 0.000000 14 O 6.722999 5.180836 1.447804 0.000000 15 O 6.901437 5.310499 1.446309 2.503620 0.000000 16 H 5.890323 5.304381 2.433732 3.448196 2.710453 17 H 5.904924 5.355154 2.424340 2.698799 3.382255 18 H 4.986774 2.907882 2.432244 3.449368 2.707588 19 H 4.959302 2.836630 2.424177 2.700867 3.380083 16 17 18 19 16 H 0.000000 17 H 1.745866 0.000000 18 H 3.937804 4.394861 0.000000 19 H 4.397843 4.134146 1.746102 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696323 0.710486 -0.032053 2 6 0 0.696458 -0.710793 -0.032478 3 6 0 1.898954 -1.409082 -0.007655 4 6 0 3.108388 -0.696133 0.018948 5 6 0 3.108158 0.696697 0.019877 6 6 0 1.898473 1.409260 -0.006153 7 6 0 -0.650972 1.346255 -0.070286 8 6 0 -0.650497 -1.347155 -0.068103 9 1 0 1.909921 -2.496654 -0.007606 10 1 0 4.049352 -1.244218 0.039252 11 1 0 4.048929 1.245069 0.040996 12 1 0 1.909026 2.496816 -0.005026 13 16 0 -1.807461 0.000167 0.015484 14 8 0 -2.432597 0.000410 1.321371 15 8 0 -2.629509 -0.000271 -1.174493 16 1 0 -0.779994 -1.971515 -0.974380 17 1 0 -0.786220 -2.065453 0.768946 18 1 0 -0.778568 1.966284 -0.980296 19 1 0 -0.787946 2.068688 0.762775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5228870 0.6778365 0.6020885 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 341.1176925195 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 0.000754 0.000048 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) = -0.101433266154 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9971 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 0.000973229 -0.000733367 -0.000682614 2 6 -0.000940539 -0.000661024 -0.000663486 3 6 -0.000050835 0.001199391 0.000189288 4 6 0.001553489 -0.000136667 0.000029326 5 6 -0.001555284 -0.000146933 0.000034433 6 6 0.000057267 0.001213989 0.000175565 7 6 -0.001901672 0.000701128 0.001588367 8 6 0.001559117 0.000420205 0.001838173 9 1 0.000398776 -0.000346282 -0.000028088 10 1 -0.000140404 0.000332771 -0.000014040 11 1 0.000137125 0.000334503 -0.000011713 12 1 -0.000404078 -0.000346594 -0.000025945 13 16 0.000343399 0.001195731 0.000594403 14 8 -0.000023654 -0.001456411 -0.002033494 15 8 0.000026104 -0.000951195 0.000876975 16 1 -0.000042177 -0.000548321 -0.000864337 17 1 -0.000287156 0.000238807 -0.000149329 18 1 -0.000008320 -0.000582202 -0.000763170 19 1 0.000305613 0.000272471 -0.000090314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033494 RMS 0.000807372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366883 RMS 0.000430404 Search for a local minimum. Step number 7 out of a maximum of 114 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 4 5 6 7 DE= -4.24D-04 DEPred=-3.50D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.8731D+00 3.0277D-01 Trust test= 1.21D+00 RLast= 1.01D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01548 0.01689 0.02006 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02238 0.04446 Eigenvalues --- 0.04663 0.05688 0.07725 0.08053 0.08352 Eigenvalues --- 0.09596 0.09740 0.09898 0.10902 0.12358 Eigenvalues --- 0.12447 0.15348 0.15882 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22424 0.22955 0.24084 Eigenvalues --- 0.24659 0.27723 0.32514 0.33610 0.33654 Eigenvalues --- 0.33804 0.33855 0.35288 0.36178 0.37230 Eigenvalues --- 0.37230 0.37490 0.38401 0.41938 0.43760 Eigenvalues --- 0.46037 0.47664 0.51358 0.52628 0.60986 Eigenvalues --- 1.11740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.85734918D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29171 -0.29171 Iteration 1 RMS(Cart)= 0.00426014 RMS(Int)= 0.00003703 Iteration 2 RMS(Cart)= 0.00002712 RMS(Int)= 0.00002595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68583 -0.00007 -0.00152 0.00045 -0.00106 2.68477 R2 2.62809 0.00111 0.00007 0.00336 0.00344 2.63153 R3 2.81618 0.00051 -0.00112 0.00114 0.00002 2.81620 R4 2.62816 0.00110 0.00008 0.00332 0.00341 2.63157 R5 2.81595 0.00054 -0.00099 0.00111 0.00012 2.81607 R6 2.65352 0.00014 -0.00238 0.00150 -0.00088 2.65265 R7 2.05532 0.00039 -0.00018 0.00152 0.00134 2.05665 R8 2.63207 0.00136 0.00057 0.00356 0.00412 2.63619 R9 2.05817 0.00022 0.00031 0.00059 0.00090 2.05908 R10 2.65354 0.00014 -0.00240 0.00151 -0.00089 2.65265 R11 2.05816 0.00022 0.00031 0.00060 0.00091 2.05907 R12 2.05528 0.00040 -0.00018 0.00154 0.00136 2.05665 R13 3.35754 0.00129 0.00385 0.00069 0.00454 3.36208 R14 2.09481 0.00071 -0.00224 0.00242 0.00017 2.09499 R15 2.09978 -0.00029 -0.00328 -0.00042 -0.00370 2.09608 R16 3.35969 0.00087 0.00363 0.00032 0.00395 3.36364 R17 2.09405 0.00076 -0.00222 0.00256 0.00034 2.09438 R18 2.10008 -0.00032 -0.00335 -0.00049 -0.00385 2.09624 R19 2.73595 -0.00127 -0.00027 -0.00382 -0.00409 2.73186 R20 2.73313 -0.00015 -0.00055 0.00200 0.00146 2.73458 A1 2.09714 -0.00003 -0.00051 -0.00009 -0.00061 2.09653 A2 2.01163 0.00018 0.00165 0.00034 0.00199 2.01362 A3 2.17439 -0.00014 -0.00111 -0.00023 -0.00136 2.17303 A4 2.09690 -0.00002 -0.00043 -0.00002 -0.00045 2.09645 A5 2.01194 0.00017 0.00168 0.00018 0.00186 2.01380 A6 2.17434 -0.00015 -0.00124 -0.00014 -0.00140 2.17293 A7 2.08303 0.00016 0.00083 0.00037 0.00120 2.08423 A8 2.10689 -0.00044 -0.00188 -0.00209 -0.00397 2.10292 A9 2.09326 0.00028 0.00105 0.00172 0.00277 2.09603 A10 2.10320 -0.00013 -0.00038 -0.00033 -0.00072 2.10248 A11 2.08171 0.00036 0.00113 0.00191 0.00304 2.08475 A12 2.09828 -0.00023 -0.00074 -0.00158 -0.00232 2.09596 A13 2.10317 -0.00013 -0.00036 -0.00033 -0.00070 2.10248 A14 2.09828 -0.00023 -0.00075 -0.00158 -0.00232 2.09597 A15 2.08173 0.00036 0.00111 0.00191 0.00302 2.08474 A16 2.08293 0.00016 0.00087 0.00040 0.00127 2.08420 A17 2.10695 -0.00044 -0.00192 -0.00209 -0.00401 2.10295 A18 2.09330 0.00028 0.00105 0.00169 0.00274 2.09604 A19 1.83798 -0.00012 -0.00173 -0.00052 -0.00225 1.83573 A20 1.94308 0.00013 0.00438 -0.00072 0.00355 1.94662 A21 1.94936 0.00009 0.00371 0.00028 0.00398 1.95334 A22 1.96976 -0.00045 -0.00790 -0.00397 -0.01185 1.95791 A23 1.95643 0.00019 0.00017 0.00270 0.00286 1.95929 A24 1.81071 0.00018 0.00168 0.00220 0.00381 1.81452 A25 1.83742 -0.00002 -0.00173 -0.00034 -0.00208 1.83534 A26 1.94529 0.00007 0.00411 -0.00106 0.00293 1.94822 A27 1.94809 0.00008 0.00367 0.00053 0.00419 1.95228 A28 1.97077 -0.00049 -0.00796 -0.00435 -0.01229 1.95848 A29 1.95512 0.00017 0.00046 0.00282 0.00327 1.95839 A30 1.81065 0.00021 0.00177 0.00238 0.00408 1.81473 A31 1.71964 -0.00017 0.00020 0.00090 0.00108 1.72072 A32 1.90124 0.00050 0.00266 0.00311 0.00573 1.90697 A33 1.90760 0.00038 -0.00226 0.00194 -0.00032 1.90728 A34 1.90024 0.00051 0.00254 0.00334 0.00584 1.90608 A35 1.90812 0.00038 -0.00296 0.00217 -0.00079 1.90733 A36 2.09059 -0.00137 -0.00007 -0.00943 -0.00948 2.08112 D1 -0.00055 0.00000 -0.00014 0.00007 -0.00007 -0.00063 D2 -3.13666 -0.00002 -0.00222 -0.00328 -0.00550 3.14103 D3 3.13390 0.00002 0.00205 0.00372 0.00577 3.13966 D4 -0.00221 0.00000 -0.00003 0.00037 0.00034 -0.00187 D5 -0.00032 0.00000 0.00088 0.00059 0.00146 0.00114 D6 -3.14098 -0.00001 0.00062 0.00046 0.00108 -3.13990 D7 -3.13407 -0.00002 -0.00155 -0.00343 -0.00496 -3.13903 D8 0.00846 -0.00003 -0.00181 -0.00355 -0.00534 0.00313 D9 0.06956 -0.00017 -0.00035 -0.00333 -0.00368 0.06589 D10 -2.07079 0.00038 0.00783 0.00225 0.01014 -2.06065 D11 2.19728 0.00003 0.00087 -0.00021 0.00064 2.19792 D12 -3.07954 -0.00015 0.00195 0.00050 0.00246 -3.07708 D13 1.06330 0.00041 0.01014 0.00609 0.01628 1.07958 D14 -0.95182 0.00005 0.00318 0.00362 0.00678 -0.94504 D15 0.00099 0.00001 -0.00068 -0.00068 -0.00135 -0.00036 D16 3.14143 0.00001 -0.00040 -0.00044 -0.00084 3.14060 D17 3.13656 0.00003 0.00162 0.00300 0.00461 3.14116 D18 -0.00618 0.00003 0.00191 0.00323 0.00512 -0.00106 D19 -0.06627 0.00017 0.00039 0.00277 0.00315 -0.06312 D20 2.07623 -0.00041 -0.00804 -0.00336 -0.01146 2.06477 D21 -2.19132 -0.00006 -0.00115 -0.00073 -0.00187 -2.19319 D22 3.08108 0.00015 -0.00180 -0.00074 -0.00255 3.07854 D23 -1.05960 -0.00043 -0.01023 -0.00688 -0.01716 -1.07676 D24 0.95604 -0.00008 -0.00334 -0.00425 -0.00757 0.94846 D25 -0.00056 0.00000 0.00077 0.00063 0.00140 0.00084 D26 3.14067 0.00001 0.00065 0.00053 0.00118 -3.14134 D27 -3.14102 -0.00001 0.00050 0.00041 0.00089 -3.14013 D28 0.00021 0.00000 0.00038 0.00030 0.00067 0.00088 D29 -0.00031 0.00000 -0.00004 0.00002 -0.00001 -0.00032 D30 3.14114 0.00001 -0.00019 -0.00015 -0.00034 3.14080 D31 -3.14154 -0.00001 0.00009 0.00013 0.00021 -3.14133 D32 -0.00009 0.00000 -0.00007 -0.00005 -0.00012 -0.00021 D33 0.00075 0.00000 -0.00079 -0.00063 -0.00142 -0.00067 D34 3.14142 0.00001 -0.00054 -0.00052 -0.00105 3.14037 D35 -3.14070 -0.00001 -0.00064 -0.00046 -0.00109 3.14139 D36 -0.00003 0.00000 -0.00039 -0.00034 -0.00072 -0.00076 D37 -0.09474 0.00025 0.00057 0.00430 0.00486 -0.08988 D38 1.88461 0.00090 0.00427 0.00934 0.01359 1.89821 D39 -2.08480 -0.00021 0.00450 0.00088 0.00535 -2.07945 D40 2.02837 0.00007 0.00013 0.00076 0.00093 2.02930 D41 -2.27546 0.00071 0.00382 0.00580 0.00967 -2.26580 D42 0.03831 -0.00040 0.00406 -0.00266 0.00142 0.03973 D43 -2.21787 0.00012 -0.00295 0.00274 -0.00019 -2.21806 D44 -0.23851 0.00076 0.00075 0.00779 0.00855 -0.22997 D45 2.07526 -0.00034 0.00098 -0.00068 0.00030 2.07556 D46 0.09363 -0.00025 -0.00059 -0.00410 -0.00468 0.08895 D47 -1.88651 -0.00089 -0.00437 -0.00897 -0.01332 -1.89984 D48 2.08328 0.00022 -0.00397 -0.00086 -0.00480 2.07848 D49 -2.03242 -0.00003 0.00025 -0.00004 0.00017 -2.03225 D50 2.27062 -0.00067 -0.00354 -0.00490 -0.00848 2.26214 D51 -0.04277 0.00044 -0.00314 0.00321 0.00005 -0.04272 D52 2.21411 -0.00008 0.00304 -0.00208 0.00095 2.21506 D53 0.23396 -0.00072 -0.00074 -0.00694 -0.00770 0.22627 D54 -2.07943 0.00039 -0.00035 0.00117 0.00083 -2.07860 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.023679 0.001800 NO RMS Displacement 0.004257 0.001200 NO Predicted change in Energy=-7.446260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789960 -0.658450 0.009619 2 6 0 -3.369248 -0.655242 0.006739 3 6 0 -2.673220 0.550876 -0.001090 4 6 0 -3.387655 1.759173 -0.006535 5 6 0 -4.782658 1.755991 -0.003139 6 6 0 -5.491538 0.544443 0.005377 7 6 0 -5.425482 -2.006401 0.015485 8 6 0 -2.727417 -2.000129 0.012533 9 1 0 -1.584928 0.560380 -0.002399 10 1 0 -2.843538 2.703185 -0.012902 11 1 0 -5.331104 2.697507 -0.006651 12 1 0 -6.579852 0.548971 0.009141 13 16 0 -4.074185 -3.158038 0.129719 14 8 0 -4.070693 -3.760305 1.443922 15 8 0 -4.073673 -4.011465 -1.038914 16 1 0 -2.112472 -2.163134 -0.894992 17 1 0 -2.006181 -2.109931 0.848156 18 1 0 -6.039708 -2.170636 -0.892695 19 1 0 -6.146553 -2.120556 0.850556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420719 0.000000 3 C 2.437862 1.392565 0.000000 4 C 2.794928 2.414522 1.403720 0.000000 5 C 2.414486 2.794972 2.429410 1.395011 0.000000 6 C 1.392544 2.437900 2.818333 2.429411 1.403722 7 C 1.490267 2.460448 3.756978 4.281679 3.816958 8 C 2.460528 1.490202 2.551617 3.816887 4.281670 9 H 3.428983 2.159078 1.088335 2.164936 3.413937 10 H 3.884541 3.399381 2.159070 1.089616 2.158115 11 H 3.399345 3.884582 3.416489 2.158116 1.089613 12 H 2.159069 3.429010 3.906645 3.413936 2.164938 13 S 2.602826 2.603085 3.966845 4.966776 4.966616 14 O 3.492288 3.492698 4.756813 5.747609 5.747209 15 O 3.585415 3.585225 4.883984 5.902262 5.902461 16 H 3.201771 2.160172 2.911933 4.218998 4.825437 17 H 3.249518 2.163806 2.871595 4.196300 4.835172 18 H 2.159339 3.199493 4.419822 4.823076 4.217806 19 H 2.164549 3.251552 4.463842 4.837191 4.197216 6 7 8 9 10 6 C 0.000000 7 C 2.551719 0.000000 8 C 3.757028 2.698074 0.000000 9 H 3.906651 4.619366 2.803874 0.000000 10 H 3.416491 5.370982 4.704816 2.485120 0.000000 11 H 2.159067 4.704907 5.370971 4.312907 2.487581 12 H 1.088330 2.804022 4.619435 4.994950 4.312907 13 S 3.966449 1.779135 1.779964 4.476660 5.990724 14 O 4.755951 2.636677 2.636567 5.190298 6.738320 15 O 4.884381 2.638072 2.638829 5.307540 6.903076 16 H 4.422638 3.439413 1.108301 2.914199 4.999360 17 H 4.461355 3.520749 1.109280 2.833983 4.960713 18 H 2.911816 1.108620 3.437991 5.300579 5.894376 19 H 2.871513 1.109198 3.522396 5.359419 5.909649 11 12 13 14 15 11 H 0.000000 12 H 2.485121 0.000000 13 S 5.990480 4.476028 0.000000 14 O 6.737665 5.188867 1.445638 0.000000 15 O 6.903405 5.308195 1.447080 2.495510 0.000000 16 H 5.896997 5.303815 2.426557 3.443269 2.698768 17 H 5.907391 5.356508 2.427204 2.709406 3.383990 18 H 4.998600 2.915703 2.425609 3.444394 2.697282 19 H 4.961198 2.832332 2.427074 2.711099 3.382672 16 17 18 19 16 H 0.000000 17 H 1.747196 0.000000 18 H 3.927244 4.393585 0.000000 19 H 4.395743 4.140386 1.747240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696788 0.710277 -0.034096 2 6 0 0.696886 -0.710442 -0.034290 3 6 0 1.901184 -1.409126 -0.007006 4 6 0 3.110759 -0.697355 0.020145 5 6 0 3.110615 0.697656 0.020902 6 6 0 1.900898 1.409206 -0.005870 7 6 0 -0.649367 1.348762 -0.067211 8 6 0 -0.649071 -1.349310 -0.065057 9 1 0 1.908277 -2.497438 -0.006060 10 1 0 4.053354 -1.243552 0.041260 11 1 0 4.053087 1.244028 0.042805 12 1 0 1.907763 2.497512 -0.003968 13 16 0 -1.806786 0.000212 0.017136 14 8 0 -2.445687 0.000523 1.313930 15 8 0 -2.627094 -0.000636 -1.174977 16 1 0 -0.787936 -1.965609 -0.975674 17 1 0 -0.783890 -2.068724 0.768472 18 1 0 -0.786682 1.961631 -0.980761 19 1 0 -0.785283 2.071658 0.763011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5245465 0.6768762 0.6010010 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 341.0138298688 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000358 0.000011 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) = -0.101521181524 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9971 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 0.000574550 0.000304020 -0.000275434 2 6 -0.000545354 0.000327258 -0.000265372 3 6 -0.000399528 0.000565490 0.000018766 4 6 0.000371230 -0.000537070 0.000004282 5 6 -0.000369909 -0.000538250 0.000009466 6 6 0.000390757 0.000567539 0.000008840 7 6 0.000149324 -0.000240000 0.000587821 8 6 -0.000424839 -0.000405214 0.000758376 9 1 0.000014603 -0.000084960 -0.000019384 10 1 -0.000148637 -0.000077786 0.000005030 11 1 0.000148798 -0.000076516 0.000002533 12 1 -0.000016103 -0.000083501 -0.000026084 13 16 0.000290965 0.000657249 -0.000715872 14 8 -0.000034783 -0.001052784 -0.000039611 15 8 -0.000008923 -0.000005969 0.000651482 16 1 0.000457562 0.000041425 -0.000732507 17 1 0.000067514 0.000293490 0.000322709 18 1 -0.000478120 0.000017183 -0.000657816 19 1 -0.000039106 0.000328396 0.000362777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052784 RMS 0.000388607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847596 RMS 0.000225773 Search for a local minimum. Step number 8 out of a maximum of 114 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 4 5 6 7 8 DE= -8.79D-05 DEPred=-7.45D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.8731D+00 1.5491D-01 Trust test= 1.18D+00 RLast= 5.16D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01543 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02232 0.03738 Eigenvalues --- 0.04749 0.05694 0.07727 0.07967 0.08033 Eigenvalues --- 0.09445 0.09582 0.09892 0.10477 0.12361 Eigenvalues --- 0.12420 0.15369 0.15717 0.16000 0.16000 Eigenvalues --- 0.16008 0.22000 0.22670 0.22996 0.24089 Eigenvalues --- 0.24661 0.28638 0.31306 0.33654 0.33744 Eigenvalues --- 0.33804 0.33883 0.35299 0.36394 0.37230 Eigenvalues --- 0.37230 0.37812 0.37904 0.41937 0.44316 Eigenvalues --- 0.45949 0.47664 0.51032 0.54984 0.64249 Eigenvalues --- 1.11737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.23347960D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21721 -0.21281 -0.00440 Iteration 1 RMS(Cart)= 0.00232510 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68477 -0.00063 -0.00025 -0.00179 -0.00204 2.68273 R2 2.63153 -0.00014 0.00075 -0.00044 0.00031 2.63184 R3 2.81620 0.00015 -0.00001 0.00026 0.00024 2.81644 R4 2.63157 -0.00014 0.00074 -0.00045 0.00029 2.63186 R5 2.81607 0.00017 0.00001 0.00026 0.00027 2.81634 R6 2.65265 -0.00069 -0.00023 -0.00194 -0.00217 2.65048 R7 2.05665 0.00001 0.00029 -0.00002 0.00027 2.05692 R8 2.63619 -0.00010 0.00090 -0.00041 0.00049 2.63668 R9 2.05908 -0.00014 0.00020 -0.00050 -0.00030 2.05877 R10 2.65265 -0.00070 -0.00023 -0.00194 -0.00217 2.65048 R11 2.05907 -0.00014 0.00020 -0.00050 -0.00030 2.05877 R12 2.05665 0.00002 0.00029 -0.00001 0.00028 2.05693 R13 3.36208 0.00046 0.00104 0.00013 0.00117 3.36325 R14 2.09499 0.00080 0.00000 0.00211 0.00211 2.09710 R15 2.09608 0.00026 -0.00085 0.00057 -0.00028 2.09580 R16 3.36364 0.00017 0.00091 -0.00015 0.00076 3.36441 R17 2.09438 0.00085 0.00004 0.00224 0.00228 2.09667 R18 2.09624 0.00026 -0.00089 0.00055 -0.00034 2.09590 R19 2.73186 0.00040 -0.00089 0.00213 0.00124 2.73310 R20 2.73458 -0.00052 0.00031 -0.00193 -0.00162 2.73297 A1 2.09653 0.00002 -0.00014 0.00010 -0.00004 2.09650 A2 2.01362 0.00005 0.00046 0.00011 0.00057 2.01419 A3 2.17303 -0.00007 -0.00031 -0.00022 -0.00053 2.17249 A4 2.09645 0.00001 -0.00010 0.00011 0.00000 2.09646 A5 2.01380 0.00005 0.00043 0.00003 0.00046 2.01426 A6 2.17293 -0.00006 -0.00032 -0.00014 -0.00047 2.17246 A7 2.08423 -0.00004 0.00027 -0.00024 0.00003 2.08426 A8 2.10292 -0.00007 -0.00089 -0.00040 -0.00129 2.10163 A9 2.09603 0.00011 0.00062 0.00064 0.00126 2.09729 A10 2.10248 0.00002 -0.00016 0.00014 -0.00002 2.10245 A11 2.08475 0.00008 0.00068 0.00051 0.00119 2.08594 A12 2.09596 -0.00010 -0.00051 -0.00065 -0.00116 2.09480 A13 2.10248 0.00002 -0.00016 0.00013 -0.00002 2.10245 A14 2.09597 -0.00010 -0.00052 -0.00065 -0.00116 2.09480 A15 2.08474 0.00008 0.00067 0.00051 0.00118 2.08593 A16 2.08420 -0.00004 0.00029 -0.00024 0.00005 2.08425 A17 2.10295 -0.00007 -0.00090 -0.00039 -0.00129 2.10165 A18 2.09604 0.00011 0.00061 0.00063 0.00124 2.09728 A19 1.83573 0.00009 -0.00051 0.00032 -0.00020 1.83552 A20 1.94662 -0.00021 0.00084 -0.00206 -0.00124 1.94538 A21 1.95334 -0.00014 0.00092 -0.00109 -0.00018 1.95316 A22 1.95791 0.00005 -0.00269 0.00057 -0.00212 1.95579 A23 1.95929 0.00013 0.00062 0.00148 0.00211 1.96140 A24 1.81452 0.00007 0.00085 0.00072 0.00157 1.81609 A25 1.83534 0.00015 -0.00048 0.00042 -0.00007 1.83527 A26 1.94822 -0.00025 0.00070 -0.00234 -0.00165 1.94657 A27 1.95228 -0.00014 0.00096 -0.00088 0.00008 1.95236 A28 1.95848 0.00004 -0.00279 0.00040 -0.00239 1.95609 A29 1.95839 0.00010 0.00072 0.00158 0.00229 1.96068 A30 1.81473 0.00008 0.00091 0.00075 0.00166 1.81639 A31 1.72072 -0.00033 0.00024 -0.00054 -0.00030 1.72042 A32 1.90697 0.00027 0.00128 0.00173 0.00300 1.90997 A33 1.90728 0.00018 -0.00010 0.00084 0.00074 1.90802 A34 1.90608 0.00030 0.00131 0.00190 0.00320 1.90928 A35 1.90733 0.00020 -0.00022 0.00105 0.00083 1.90816 A36 2.08112 -0.00058 -0.00206 -0.00426 -0.00632 2.07480 D1 -0.00063 0.00000 -0.00002 0.00015 0.00014 -0.00049 D2 3.14103 -0.00002 -0.00123 -0.00029 -0.00152 3.13950 D3 3.13966 0.00002 0.00128 0.00082 0.00211 -3.14142 D4 -0.00187 0.00000 0.00007 0.00037 0.00045 -0.00142 D5 0.00114 0.00000 0.00033 -0.00021 0.00012 0.00126 D6 -3.13990 -0.00001 0.00024 -0.00044 -0.00019 -3.14009 D7 -3.13903 -0.00002 -0.00110 -0.00094 -0.00204 -3.14106 D8 0.00313 -0.00003 -0.00119 -0.00117 -0.00235 0.00077 D9 0.06589 -0.00008 -0.00080 -0.00225 -0.00305 0.06284 D10 -2.06065 -0.00009 0.00232 -0.00197 0.00035 -2.06030 D11 2.19792 0.00005 0.00015 -0.00086 -0.00071 2.19721 D12 -3.07708 -0.00006 0.00056 -0.00155 -0.00098 -3.07806 D13 1.07958 -0.00007 0.00369 -0.00128 0.00242 1.08200 D14 -0.94504 0.00007 0.00152 -0.00016 0.00136 -0.94368 D15 -0.00036 0.00000 -0.00030 0.00001 -0.00029 -0.00066 D16 3.14060 0.00000 -0.00019 0.00025 0.00007 3.14066 D17 3.14116 0.00002 0.00103 0.00050 0.00152 -3.14050 D18 -0.00106 0.00002 0.00114 0.00074 0.00188 0.00082 D19 -0.06312 0.00007 0.00069 0.00170 0.00239 -0.06073 D20 2.06477 0.00007 -0.00261 0.00112 -0.00149 2.06327 D21 -2.19319 -0.00007 -0.00042 0.00001 -0.00042 -2.19361 D22 3.07854 0.00005 -0.00058 0.00123 0.00065 3.07918 D23 -1.07676 0.00005 -0.00388 0.00065 -0.00323 -1.08000 D24 0.94846 -0.00009 -0.00170 -0.00046 -0.00216 0.94631 D25 0.00084 0.00000 0.00032 -0.00012 0.00019 0.00103 D26 -3.14134 0.00000 0.00027 -0.00009 0.00018 -3.14116 D27 -3.14013 0.00000 0.00020 -0.00036 -0.00016 -3.14029 D28 0.00088 0.00000 0.00015 -0.00033 -0.00018 0.00070 D29 -0.00032 0.00000 0.00000 0.00007 0.00007 -0.00026 D30 3.14080 0.00000 -0.00008 0.00007 -0.00001 3.14079 D31 -3.14133 0.00000 0.00005 0.00003 0.00008 -3.14125 D32 -0.00021 0.00000 -0.00003 0.00004 0.00001 -0.00020 D33 -0.00067 0.00000 -0.00032 0.00010 -0.00022 -0.00089 D34 3.14037 0.00001 -0.00024 0.00033 0.00009 3.14046 D35 3.14139 0.00000 -0.00025 0.00010 -0.00015 3.14124 D36 -0.00076 0.00001 -0.00016 0.00033 0.00016 -0.00060 D37 -0.08988 0.00012 0.00106 0.00286 0.00392 -0.08596 D38 1.89821 0.00040 0.00302 0.00528 0.00829 1.90650 D39 -2.07945 -0.00001 0.00123 0.00167 0.00290 -2.07656 D40 2.02930 -0.00004 0.00020 0.00087 0.00108 2.03038 D41 -2.26580 0.00024 0.00216 0.00329 0.00545 -2.26034 D42 0.03973 -0.00017 0.00037 -0.00032 0.00006 0.03979 D43 -2.21806 0.00017 -0.00009 0.00314 0.00306 -2.21500 D44 -0.22997 0.00044 0.00187 0.00556 0.00743 -0.22254 D45 2.07556 0.00003 0.00008 0.00195 0.00203 2.07759 D46 0.08895 -0.00012 -0.00102 -0.00267 -0.00369 0.08526 D47 -1.89984 -0.00038 -0.00296 -0.00495 -0.00791 -1.90775 D48 2.07848 -0.00001 -0.00110 -0.00165 -0.00274 2.07574 D49 -2.03225 0.00006 0.00004 -0.00032 -0.00028 -2.03254 D50 2.26214 -0.00019 -0.00189 -0.00260 -0.00450 2.25764 D51 -0.04272 0.00018 -0.00004 0.00071 0.00067 -0.04206 D52 2.21506 -0.00013 0.00025 -0.00258 -0.00232 2.21273 D53 0.22627 -0.00039 -0.00168 -0.00485 -0.00654 0.21973 D54 -2.07860 -0.00002 0.00017 -0.00155 -0.00137 -2.07997 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.018622 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-1.738620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789406 -0.657934 0.009189 2 6 0 -3.369775 -0.654699 0.006538 3 6 0 -2.673689 0.551563 -0.001168 4 6 0 -3.387520 1.758883 -0.007067 5 6 0 -4.782782 1.755689 -0.004014 6 6 0 -5.491045 0.545112 0.004683 7 6 0 -5.425719 -2.005639 0.017774 8 6 0 -2.727229 -1.999389 0.014650 9 1 0 -1.585242 0.559679 -0.002357 10 1 0 -2.844586 2.703391 -0.013506 11 1 0 -5.330063 2.697698 -0.007880 12 1 0 -6.579513 0.548253 0.008100 13 16 0 -4.074069 -3.158072 0.129465 14 8 0 -4.070620 -3.770159 1.439847 15 8 0 -4.073688 -4.009876 -1.039291 16 1 0 -2.113061 -2.162685 -0.894824 17 1 0 -2.005857 -2.107384 0.850156 18 1 0 -6.039882 -2.170489 -0.891700 19 1 0 -6.146321 -2.117702 0.853336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419637 0.000000 3 C 2.437058 1.392718 0.000000 4 C 2.794021 2.413685 1.402573 0.000000 5 C 2.413668 2.794042 2.428621 1.395269 0.000000 6 C 1.392708 2.437076 2.817370 2.428620 1.402573 7 C 1.490394 2.460095 3.756768 4.280945 3.815944 8 C 2.460103 1.490344 2.551564 3.815897 4.280918 9 H 3.427737 2.158553 1.088478 2.164790 3.413899 10 H 3.883471 3.398970 2.158639 1.089456 2.157506 11 H 3.398951 3.883491 3.415006 2.157509 1.089455 12 H 2.158558 3.427757 3.905837 3.413895 2.164785 13 S 2.603241 2.603462 3.967307 4.966531 4.966401 14 O 3.499912 3.500236 4.765000 5.755909 5.755598 15 O 3.584282 3.584196 4.883075 5.900414 5.900538 16 H 3.200678 2.160048 2.912056 4.217944 4.824377 17 H 3.249042 2.163852 2.870671 4.194263 4.833658 18 H 2.159425 3.199051 4.419715 4.822610 4.217009 19 H 2.164423 3.250639 4.462548 4.835203 4.194931 6 7 8 9 10 6 C 0.000000 7 C 2.551620 0.000000 8 C 3.756763 2.698499 0.000000 9 H 3.905837 4.618498 2.802366 0.000000 10 H 3.415003 5.370120 4.704329 2.486277 0.000000 11 H 2.158635 4.704380 5.370092 4.312173 2.485489 12 H 1.088478 2.802445 4.618509 4.994296 4.312165 13 S 3.966984 1.779757 1.780367 4.475859 5.990727 14 O 4.764333 2.640477 2.640362 5.196591 6.747018 15 O 4.883308 2.638625 2.639280 5.305510 6.901513 16 H 4.421771 3.439651 1.109510 2.913136 4.999055 17 H 4.460616 3.521174 1.109103 2.831417 4.959127 18 H 2.911909 1.109737 3.438666 5.299865 5.893713 19 H 2.870571 1.109049 3.522440 5.357614 5.907268 11 12 13 14 15 11 H 0.000000 12 H 2.486262 0.000000 13 S 5.990528 4.475357 0.000000 14 O 6.746502 5.195491 1.446293 0.000000 15 O 6.901727 5.305914 1.446224 2.490703 0.000000 16 H 5.895685 5.302231 2.426008 3.444808 2.697599 17 H 5.905539 5.355352 2.429164 2.715843 3.386061 18 H 4.998423 2.914172 2.425391 3.445730 2.696488 19 H 4.959441 2.830088 2.429112 2.717194 3.384992 16 17 18 19 16 H 0.000000 17 H 1.749145 0.000000 18 H 3.926830 4.394474 0.000000 19 H 4.396052 4.140478 1.749077 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697797 0.709742 -0.033921 2 6 0 0.697902 -0.709895 -0.034082 3 6 0 1.902325 -1.408656 -0.006471 4 6 0 3.110936 -0.697503 0.020596 5 6 0 3.110805 0.697765 0.021201 6 6 0 1.902068 1.408714 -0.005563 7 6 0 -0.648172 1.349043 -0.064556 8 6 0 -0.647927 -1.349456 -0.062944 9 1 0 1.908015 -2.497118 -0.005591 10 1 0 4.054021 -1.242532 0.041808 11 1 0 4.053780 1.242957 0.043072 12 1 0 1.907568 2.497177 -0.003897 13 16 0 -1.806351 0.000139 0.016757 14 8 0 -2.455281 0.000337 1.309295 15 8 0 -2.624740 -0.000410 -1.175636 16 1 0 -0.786807 -1.964854 -0.975638 17 1 0 -0.781148 -2.069122 0.770388 18 1 0 -0.785834 1.961974 -0.979368 19 1 0 -0.782209 2.071354 0.766281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272606 0.6764611 0.6005811 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 340.9984812882 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000306 0.000002 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) = -0.101542263587 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9971 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 0.000130224 -0.000073847 -0.000082950 2 6 -0.000117788 -0.000067820 -0.000075954 3 6 0.000231294 0.000170425 -0.000049542 4 6 0.000257240 0.000043264 -0.000010764 5 6 -0.000257397 0.000043148 -0.000005077 6 6 -0.000238394 0.000167875 -0.000053018 7 6 0.000325925 -0.000355449 0.000039097 8 6 -0.000527267 -0.000490512 0.000150619 9 1 -0.000000132 0.000002991 -0.000003810 10 1 -0.000019908 0.000000605 0.000008661 11 1 0.000020373 0.000000856 0.000005658 12 1 0.000000840 0.000003046 -0.000010017 13 16 0.000202487 0.000209143 0.000554763 14 8 -0.000027222 -0.000105657 -0.000256151 15 8 -0.000000717 -0.000077248 -0.000418709 16 1 0.000311324 0.000082553 -0.000202219 17 1 0.000005771 0.000181362 0.000265924 18 1 -0.000319875 0.000058296 -0.000154530 19 1 0.000023224 0.000206970 0.000298017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554763 RMS 0.000200896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383874 RMS 0.000103332 Search for a local minimum. Step number 9 out of a maximum of 114 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 4 5 6 7 8 9 DE= -2.11D-05 DEPred=-1.74D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 1.8731D+00 7.0050D-02 Trust test= 1.21D+00 RLast= 2.34D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01603 0.01687 0.01993 0.02083 0.02128 Eigenvalues --- 0.02134 0.02183 0.02214 0.02224 0.02565 Eigenvalues --- 0.05024 0.05698 0.07701 0.08034 0.08059 Eigenvalues --- 0.09006 0.09580 0.09889 0.11606 0.12342 Eigenvalues --- 0.12397 0.15377 0.15749 0.16000 0.16000 Eigenvalues --- 0.16017 0.22000 0.22532 0.22822 0.24092 Eigenvalues --- 0.24661 0.29000 0.33106 0.33654 0.33804 Eigenvalues --- 0.33810 0.33951 0.35296 0.35394 0.36778 Eigenvalues --- 0.37230 0.37232 0.38061 0.41935 0.43976 Eigenvalues --- 0.46043 0.47663 0.51476 0.59454 0.63997 Eigenvalues --- 1.11664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.08027679D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27245 -0.14968 -0.21007 0.08730 Iteration 1 RMS(Cart)= 0.00229433 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68273 -0.00003 -0.00023 -0.00052 -0.00075 2.68197 R2 2.63184 0.00027 0.00049 0.00017 0.00066 2.63249 R3 2.81644 0.00009 0.00040 -0.00004 0.00036 2.81680 R4 2.63186 0.00027 0.00047 0.00017 0.00065 2.63250 R5 2.81634 0.00011 0.00039 0.00000 0.00038 2.81672 R6 2.65048 0.00007 0.00001 -0.00057 -0.00055 2.64993 R7 2.05692 0.00000 0.00029 -0.00022 0.00007 2.05700 R8 2.63668 0.00030 0.00047 0.00044 0.00091 2.63758 R9 2.05877 -0.00001 -0.00006 -0.00001 -0.00007 2.05870 R10 2.65048 0.00007 0.00002 -0.00057 -0.00055 2.64993 R11 2.05877 -0.00001 -0.00006 -0.00001 -0.00007 2.05870 R12 2.05693 0.00000 0.00030 -0.00023 0.00007 2.05700 R13 3.36325 0.00006 -0.00028 0.00047 0.00020 3.36345 R14 2.09710 0.00030 0.00127 0.00016 0.00143 2.09853 R15 2.09580 0.00019 0.00045 -0.00008 0.00037 2.09616 R16 3.36441 -0.00014 -0.00039 0.00024 -0.00015 3.36425 R17 2.09667 0.00033 0.00133 0.00025 0.00158 2.09825 R18 2.09590 0.00019 0.00044 -0.00010 0.00034 2.09624 R19 2.73310 -0.00019 -0.00008 -0.00073 -0.00082 2.73228 R20 2.73297 0.00038 -0.00010 0.00099 0.00089 2.73386 A1 2.09650 0.00005 0.00007 0.00008 0.00015 2.09665 A2 2.01419 -0.00006 -0.00009 0.00007 -0.00002 2.01417 A3 2.17249 0.00002 0.00002 -0.00015 -0.00013 2.17237 A4 2.09646 0.00004 0.00007 0.00008 0.00016 2.09661 A5 2.01426 -0.00005 -0.00015 0.00008 -0.00008 2.01418 A6 2.17246 0.00002 0.00007 -0.00016 -0.00008 2.17239 A7 2.08426 -0.00005 -0.00009 -0.00012 -0.00021 2.08405 A8 2.10163 0.00003 -0.00028 -0.00007 -0.00034 2.10129 A9 2.09729 0.00002 0.00037 0.00018 0.00055 2.09784 A10 2.10245 0.00001 0.00002 0.00004 0.00006 2.10251 A11 2.08594 0.00001 0.00036 0.00015 0.00050 2.08644 A12 2.09480 -0.00003 -0.00038 -0.00018 -0.00056 2.09424 A13 2.10245 0.00001 0.00002 0.00004 0.00005 2.10251 A14 2.09480 -0.00002 -0.00038 -0.00018 -0.00056 2.09424 A15 2.08593 0.00001 0.00036 0.00015 0.00051 2.08644 A16 2.08425 -0.00006 -0.00009 -0.00012 -0.00021 2.08404 A17 2.10165 0.00003 -0.00027 -0.00007 -0.00034 2.10131 A18 2.09728 0.00002 0.00036 0.00019 0.00055 2.09783 A19 1.83552 0.00009 0.00019 0.00021 0.00039 1.83591 A20 1.94538 -0.00013 -0.00121 -0.00047 -0.00165 1.94373 A21 1.95316 -0.00011 -0.00067 -0.00024 -0.00090 1.95226 A22 1.95579 0.00009 0.00033 0.00021 0.00054 1.95632 A23 1.96140 0.00004 0.00087 -0.00002 0.00086 1.96226 A24 1.81609 0.00002 0.00039 0.00028 0.00070 1.81679 A25 1.83527 0.00012 0.00025 0.00024 0.00049 1.83576 A26 1.94657 -0.00016 -0.00132 -0.00072 -0.00201 1.94456 A27 1.95236 -0.00011 -0.00056 -0.00011 -0.00067 1.95170 A28 1.95609 0.00008 0.00022 0.00020 0.00041 1.95650 A29 1.96068 0.00003 0.00089 0.00014 0.00103 1.96171 A30 1.81639 0.00002 0.00043 0.00023 0.00067 1.81707 A31 1.72042 -0.00008 -0.00001 -0.00032 -0.00033 1.72009 A32 1.90997 0.00003 0.00073 0.00018 0.00092 1.91089 A33 1.90802 0.00000 0.00084 -0.00033 0.00051 1.90852 A34 1.90928 0.00005 0.00083 0.00027 0.00110 1.91038 A35 1.90816 0.00002 0.00102 -0.00040 0.00061 1.90877 A36 2.07480 -0.00002 -0.00286 0.00046 -0.00241 2.07239 D1 -0.00049 0.00000 0.00007 0.00011 0.00018 -0.00031 D2 3.13950 -0.00002 -0.00042 0.00062 0.00020 3.13970 D3 -3.14142 0.00002 0.00067 -0.00023 0.00044 -3.14098 D4 -0.00142 0.00000 0.00017 0.00028 0.00045 -0.00097 D5 0.00126 0.00000 -0.00005 -0.00026 -0.00031 0.00095 D6 -3.14009 0.00000 -0.00011 -0.00032 -0.00043 -3.14052 D7 -3.14106 -0.00002 -0.00070 0.00011 -0.00059 3.14153 D8 0.00077 -0.00002 -0.00076 0.00005 -0.00071 0.00006 D9 0.06284 -0.00007 -0.00118 -0.00188 -0.00306 0.05977 D10 -2.06030 -0.00015 -0.00100 -0.00201 -0.00303 -2.06333 D11 2.19721 -0.00002 -0.00038 -0.00191 -0.00228 2.19493 D12 -3.07806 -0.00005 -0.00055 -0.00224 -0.00279 -3.08085 D13 1.08200 -0.00013 -0.00038 -0.00237 -0.00276 1.07924 D14 -0.94368 0.00000 0.00025 -0.00226 -0.00201 -0.94569 D15 -0.00066 0.00000 -0.00004 0.00012 0.00008 -0.00058 D16 3.14066 -0.00001 0.00003 0.00017 0.00021 3.14087 D17 -3.14050 0.00002 0.00050 -0.00044 0.00006 -3.14043 D18 0.00082 0.00001 0.00057 -0.00038 0.00019 0.00101 D19 -0.06073 0.00006 0.00092 0.00147 0.00239 -0.05834 D20 2.06327 0.00015 0.00059 0.00145 0.00206 2.06534 D21 -2.19361 0.00000 0.00000 0.00120 0.00120 -2.19241 D22 3.07918 0.00004 0.00040 0.00200 0.00240 3.08158 D23 -1.08000 0.00013 0.00007 0.00199 0.00208 -1.07792 D24 0.94631 -0.00001 -0.00052 0.00174 0.00122 0.94752 D25 0.00103 0.00000 -0.00001 -0.00021 -0.00021 0.00082 D26 -3.14116 0.00000 0.00000 -0.00026 -0.00027 -3.14143 D27 -3.14029 0.00000 -0.00008 -0.00026 -0.00034 -3.14063 D28 0.00070 0.00000 -0.00008 -0.00031 -0.00039 0.00031 D29 -0.00026 0.00000 0.00003 0.00006 0.00009 -0.00017 D30 3.14079 -0.00001 0.00001 -0.00001 0.00001 3.14080 D31 -3.14125 0.00001 0.00002 0.00012 0.00014 -3.14111 D32 -0.00020 0.00000 0.00001 0.00005 0.00006 -0.00014 D33 -0.00089 0.00000 0.00000 0.00017 0.00018 -0.00071 D34 3.14046 0.00000 0.00006 0.00024 0.00029 3.14075 D35 3.14124 0.00000 0.00002 0.00024 0.00026 3.14150 D36 -0.00060 0.00000 0.00007 0.00030 0.00037 -0.00022 D37 -0.08596 0.00009 0.00149 0.00241 0.00391 -0.08206 D38 1.90650 0.00011 0.00265 0.00262 0.00528 1.91178 D39 -2.07656 0.00011 0.00010 0.00311 0.00322 -2.07334 D40 2.03038 0.00003 0.00037 0.00209 0.00245 2.03283 D41 -2.26034 0.00005 0.00153 0.00230 0.00382 -2.25652 D42 0.03979 0.00005 -0.00102 0.00279 0.00176 0.04155 D43 -2.21500 0.00015 0.00169 0.00258 0.00426 -2.21074 D44 -0.22254 0.00017 0.00285 0.00279 0.00563 -0.21691 D45 2.07759 0.00016 0.00030 0.00328 0.00357 2.08116 D46 0.08526 -0.00009 -0.00141 -0.00227 -0.00368 0.08158 D47 -1.90775 -0.00009 -0.00248 -0.00242 -0.00490 -1.91265 D48 2.07574 -0.00012 -0.00015 -0.00292 -0.00307 2.07266 D49 -2.03254 -0.00002 -0.00013 -0.00166 -0.00178 -2.03431 D50 2.25764 -0.00002 -0.00121 -0.00180 -0.00300 2.25464 D51 -0.04206 -0.00004 0.00113 -0.00230 -0.00117 -0.04323 D52 2.21273 -0.00012 -0.00143 -0.00217 -0.00359 2.20915 D53 0.21973 -0.00013 -0.00250 -0.00231 -0.00481 0.21492 D54 -2.07997 -0.00015 -0.00017 -0.00281 -0.00298 -2.08295 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.012400 0.001800 NO RMS Displacement 0.002294 0.001200 NO Predicted change in Energy=-5.868038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789200 -0.657844 0.009839 2 6 0 -3.369967 -0.654603 0.007384 3 6 0 -2.673528 0.551845 -0.001194 4 6 0 -3.387281 1.758867 -0.008063 5 6 0 -4.783024 1.755669 -0.005363 6 6 0 -5.491203 0.545386 0.004049 7 6 0 -5.425553 -2.005730 0.020011 8 6 0 -2.727430 -1.999515 0.016649 9 1 0 -1.585040 0.559424 -0.002428 10 1 0 -2.844898 2.703644 -0.014933 11 1 0 -5.329757 2.697949 -0.009994 12 1 0 -6.579712 0.547986 0.006912 13 16 0 -4.073971 -3.158749 0.128078 14 8 0 -4.070539 -3.776721 1.435217 15 8 0 -4.073775 -4.008226 -1.042956 16 1 0 -2.111533 -2.160845 -0.893028 17 1 0 -2.007124 -2.106658 0.853420 18 1 0 -6.042057 -2.168980 -0.889094 19 1 0 -6.144475 -2.116661 0.857426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419239 0.000000 3 C 2.437116 1.393061 0.000000 4 C 2.793955 2.413582 1.402281 0.000000 5 C 2.413569 2.793977 2.428824 1.395749 0.000000 6 C 1.393056 2.437136 2.817688 2.428821 1.402281 7 C 1.490586 2.459906 3.757031 4.281066 3.815968 8 C 2.459882 1.490545 2.551991 3.815946 4.281046 9 H 3.427613 2.158685 1.088515 2.164894 3.414398 10 H 3.883365 3.399121 2.158656 1.089418 2.157563 11 H 3.399109 3.883386 3.414878 2.157566 1.089417 12 H 2.158696 3.427635 3.906194 3.414392 2.164888 13 S 2.603855 2.604023 3.968181 4.967195 4.967099 14 O 3.503652 3.503873 4.769843 5.761305 5.761098 15 O 3.584030 3.584040 4.882643 5.899291 5.899332 16 H 3.200637 2.159435 2.910307 4.216021 4.823266 17 H 3.248175 2.163696 2.870905 4.193956 4.833291 18 H 2.158996 3.199543 4.420208 4.822036 4.215331 19 H 2.164099 3.249320 4.461572 4.834346 4.194389 6 7 8 9 10 6 C 0.000000 7 C 2.552010 0.000000 8 C 3.757009 2.698132 0.000000 9 H 3.906194 4.618448 2.802425 0.000000 10 H 3.414875 5.370215 4.704731 2.486982 0.000000 11 H 2.158655 4.704750 5.370193 4.312337 2.484871 12 H 1.088515 2.802449 4.618433 4.994694 4.312328 13 S 3.967940 1.779862 1.780285 4.476229 5.991555 14 O 4.769397 2.641076 2.640973 5.200642 6.752797 15 O 4.882694 2.639544 2.640137 5.304707 6.900447 16 H 4.421606 3.440992 1.110346 2.910365 4.997212 17 H 4.460222 3.520003 1.109283 2.831717 4.959326 18 H 2.910142 1.110495 3.440325 5.300506 5.893085 19 H 2.870803 1.109242 3.520912 5.356232 5.906231 11 12 13 14 15 11 H 0.000000 12 H 2.486969 0.000000 13 S 5.991409 4.475858 0.000000 14 O 6.752453 5.199913 1.445861 0.000000 15 O 6.900528 5.304810 1.446696 2.488964 0.000000 16 H 5.894454 5.302101 2.426857 3.445212 2.699201 17 H 5.905051 5.354650 2.429995 2.717587 3.388694 18 H 4.996718 2.910980 2.426446 3.445886 2.698264 19 H 4.959501 2.830751 2.429996 2.718612 3.387812 16 17 18 19 16 H 0.000000 17 H 1.750406 0.000000 18 H 3.930533 4.395557 0.000000 19 H 4.396664 4.137365 1.750303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698328 0.709550 -0.032495 2 6 0 0.698421 -0.709689 -0.032656 3 6 0 1.903050 -1.408819 -0.006141 4 6 0 3.111400 -0.697761 0.019911 5 6 0 3.111291 0.697988 0.020355 6 6 0 1.902831 1.408869 -0.005453 7 6 0 -0.647864 1.348911 -0.061310 8 6 0 -0.647670 -1.349221 -0.060310 9 1 0 1.908194 -2.497322 -0.005472 10 1 0 4.054764 -1.242252 0.040517 11 1 0 4.054563 1.242619 0.041439 12 1 0 1.907816 2.497372 -0.004206 13 16 0 -1.806531 0.000070 0.016308 14 8 0 -2.461106 0.000120 1.305511 15 8 0 -2.622662 -0.000130 -1.178204 16 1 0 -0.784691 -1.966226 -0.973216 17 1 0 -0.779988 -2.067936 0.774226 18 1 0 -0.784028 1.964307 -0.975610 19 1 0 -0.780725 2.069428 0.771530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281439 0.6761147 0.6002551 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 340.9706963617 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000208 0.000002 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) = -0.101551224036 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9971 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 -0.000018793 -0.000087317 -0.000015178 2 6 0.000018566 -0.000084535 -0.000009142 3 6 0.000177799 -0.000002693 -0.000059766 4 6 -0.000010066 0.000074064 -0.000006683 5 6 0.000010278 0.000074730 -0.000003220 6 6 -0.000179855 -0.000003006 -0.000061340 7 6 0.000165006 -0.000171897 -0.000230244 8 6 -0.000299641 -0.000279160 -0.000161193 9 1 -0.000028415 0.000028173 0.000004845 10 1 0.000009247 -0.000000531 0.000003319 11 1 -0.000008900 -0.000000513 0.000000949 12 1 0.000029141 0.000027598 0.000001133 13 16 0.000124490 -0.000050266 -0.000077985 14 8 -0.000016005 -0.000035761 0.000221813 15 8 0.000008416 0.000332682 -0.000265284 16 1 0.000127465 -0.000006324 0.000155850 17 1 -0.000086479 0.000097435 0.000147098 18 1 -0.000132128 -0.000026829 0.000182662 19 1 0.000109871 0.000114150 0.000172365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332682 RMS 0.000121888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271236 RMS 0.000071818 Search for a local minimum. Step number 10 out of a maximum of 114 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 4 5 6 7 8 9 10 DE= -8.96D-06 DEPred=-5.87D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.8731D+00 5.5775D-02 Trust test= 1.53D+00 RLast= 1.86D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00991 0.01630 0.01701 0.02013 0.02086 Eigenvalues --- 0.02129 0.02134 0.02187 0.02223 0.02243 Eigenvalues --- 0.04693 0.05696 0.07730 0.08045 0.08556 Eigenvalues --- 0.09521 0.09596 0.09887 0.11663 0.12390 Eigenvalues --- 0.12897 0.15378 0.15953 0.16000 0.16000 Eigenvalues --- 0.16034 0.22000 0.22482 0.22998 0.24095 Eigenvalues --- 0.24662 0.32261 0.32918 0.33654 0.33804 Eigenvalues --- 0.33830 0.33998 0.35303 0.36458 0.37224 Eigenvalues --- 0.37230 0.38050 0.39986 0.41936 0.44635 Eigenvalues --- 0.46193 0.47663 0.53914 0.60371 0.63483 Eigenvalues --- 1.11529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.10183278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77618 -0.63457 -0.17660 0.02670 0.00828 Iteration 1 RMS(Cart)= 0.00419245 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 0.00005 -0.00079 -0.00011 -0.00090 2.68107 R2 2.63249 0.00013 0.00043 0.00059 0.00102 2.63351 R3 2.81680 -0.00002 0.00035 0.00003 0.00038 2.81718 R4 2.63250 0.00013 0.00042 0.00058 0.00100 2.63351 R5 2.81672 0.00000 0.00036 0.00006 0.00042 2.81715 R6 2.64993 0.00010 -0.00064 -0.00004 -0.00068 2.64925 R7 2.05700 -0.00003 0.00005 -0.00002 0.00003 2.05703 R8 2.63758 0.00007 0.00061 0.00050 0.00111 2.63869 R9 2.05870 0.00000 -0.00014 0.00006 -0.00008 2.05862 R10 2.64993 0.00010 -0.00064 -0.00004 -0.00067 2.64925 R11 2.05870 0.00000 -0.00014 0.00006 -0.00008 2.05862 R12 2.05700 -0.00003 0.00005 -0.00002 0.00003 2.05703 R13 3.36345 -0.00013 0.00005 0.00023 0.00028 3.36373 R14 2.09853 -0.00007 0.00147 -0.00007 0.00139 2.09992 R15 2.09616 0.00005 0.00047 -0.00010 0.00036 2.09653 R16 3.36425 -0.00027 -0.00025 -0.00006 -0.00031 3.36394 R17 2.09825 -0.00006 0.00160 0.00002 0.00162 2.09987 R18 2.09624 0.00005 0.00045 -0.00013 0.00032 2.09656 R19 2.73228 0.00022 -0.00031 0.00081 0.00051 2.73279 R20 2.73386 0.00002 0.00043 -0.00044 -0.00001 2.73385 A1 2.09665 0.00002 0.00015 0.00002 0.00017 2.09682 A2 2.01417 -0.00005 -0.00006 0.00008 0.00002 2.01419 A3 2.17237 0.00003 -0.00009 -0.00010 -0.00019 2.17218 A4 2.09661 0.00001 0.00015 0.00003 0.00018 2.09680 A5 2.01418 -0.00004 -0.00011 0.00007 -0.00004 2.01415 A6 2.17239 0.00003 -0.00004 -0.00011 -0.00014 2.17224 A7 2.08405 -0.00003 -0.00022 -0.00006 -0.00028 2.08377 A8 2.10129 0.00004 -0.00026 -0.00011 -0.00037 2.10092 A9 2.09784 -0.00001 0.00048 0.00017 0.00065 2.09850 A10 2.10251 0.00002 0.00008 0.00003 0.00011 2.10262 A11 2.08644 -0.00002 0.00042 0.00024 0.00066 2.08710 A12 2.09424 0.00000 -0.00050 -0.00027 -0.00077 2.09346 A13 2.10251 0.00002 0.00007 0.00003 0.00011 2.10261 A14 2.09424 0.00000 -0.00050 -0.00028 -0.00078 2.09347 A15 2.08644 -0.00002 0.00043 0.00024 0.00067 2.08711 A16 2.08404 -0.00003 -0.00022 -0.00006 -0.00028 2.08376 A17 2.10131 0.00004 -0.00025 -0.00012 -0.00037 2.10094 A18 2.09783 -0.00001 0.00048 0.00018 0.00066 2.09849 A19 1.83591 0.00001 0.00040 0.00006 0.00045 1.83636 A20 1.94373 -0.00001 -0.00171 -0.00009 -0.00179 1.94195 A21 1.95226 -0.00004 -0.00097 -0.00019 -0.00116 1.95110 A22 1.95632 0.00004 0.00075 0.00004 0.00079 1.95712 A23 1.96226 0.00000 0.00086 -0.00017 0.00069 1.96295 A24 1.81679 0.00000 0.00058 0.00035 0.00093 1.81772 A25 1.83576 0.00003 0.00049 0.00011 0.00059 1.83635 A26 1.94456 -0.00003 -0.00201 -0.00039 -0.00239 1.94217 A27 1.95170 -0.00004 -0.00076 -0.00002 -0.00077 1.95093 A28 1.95650 0.00004 0.00064 -0.00001 0.00062 1.95713 A29 1.96171 0.00000 0.00100 0.00001 0.00101 1.96272 A30 1.81707 -0.00001 0.00057 0.00028 0.00084 1.81791 A31 1.72009 0.00006 -0.00034 0.00009 -0.00027 1.71982 A32 1.91089 -0.00007 0.00086 -0.00010 0.00076 1.91165 A33 1.90852 -0.00008 0.00057 -0.00035 0.00023 1.90875 A34 1.91038 -0.00005 0.00103 0.00004 0.00108 1.91147 A35 1.90877 -0.00008 0.00070 -0.00042 0.00029 1.90906 A36 2.07239 0.00020 -0.00243 0.00063 -0.00180 2.07059 D1 -0.00031 0.00000 0.00017 0.00011 0.00028 -0.00003 D2 3.13970 -0.00001 0.00019 0.00052 0.00071 3.14041 D3 -3.14098 0.00001 0.00038 -0.00007 0.00031 -3.14066 D4 -0.00097 0.00000 0.00040 0.00034 0.00074 -0.00023 D5 0.00095 0.00001 -0.00030 -0.00018 -0.00048 0.00047 D6 -3.14052 0.00001 -0.00041 -0.00019 -0.00060 -3.14112 D7 3.14153 -0.00001 -0.00053 0.00002 -0.00052 3.14101 D8 0.00006 -0.00001 -0.00065 0.00001 -0.00063 -0.00057 D9 0.05977 -0.00005 -0.00267 -0.00280 -0.00547 0.05430 D10 -2.06333 -0.00010 -0.00288 -0.00283 -0.00571 -2.06904 D11 2.19493 -0.00007 -0.00191 -0.00309 -0.00501 2.18993 D12 -3.08085 -0.00004 -0.00245 -0.00299 -0.00544 -3.08629 D13 1.07924 -0.00009 -0.00266 -0.00302 -0.00568 1.07356 D14 -0.94569 -0.00005 -0.00169 -0.00328 -0.00497 -0.95066 D15 -0.00058 -0.00001 0.00009 0.00005 0.00013 -0.00045 D16 3.14087 -0.00001 0.00021 0.00006 0.00027 3.14113 D17 -3.14043 0.00001 0.00006 -0.00040 -0.00034 -3.14077 D18 0.00101 0.00001 0.00018 -0.00039 -0.00020 0.00081 D19 -0.05834 0.00005 0.00207 0.00231 0.00438 -0.05396 D20 2.06534 0.00010 0.00202 0.00214 0.00416 2.06950 D21 -2.19241 0.00005 0.00097 0.00223 0.00320 -2.18920 D22 3.08158 0.00003 0.00210 0.00273 0.00483 3.08641 D23 -1.07792 0.00009 0.00205 0.00257 0.00461 -1.07330 D24 0.94752 0.00004 0.00100 0.00265 0.00365 0.95118 D25 0.00082 0.00001 -0.00021 -0.00013 -0.00034 0.00048 D26 -3.14143 0.00000 -0.00024 -0.00009 -0.00033 3.14142 D27 -3.14063 0.00001 -0.00033 -0.00014 -0.00047 -3.14110 D28 0.00031 0.00000 -0.00036 -0.00010 -0.00047 -0.00016 D29 -0.00017 0.00000 0.00008 0.00006 0.00014 -0.00004 D30 3.14080 0.00000 0.00002 0.00009 0.00011 3.14091 D31 -3.14111 0.00001 0.00011 0.00002 0.00013 -3.14098 D32 -0.00014 0.00000 0.00005 0.00005 0.00010 -0.00003 D33 -0.00071 -0.00001 0.00018 0.00010 0.00028 -0.00044 D34 3.14075 -0.00001 0.00029 0.00010 0.00039 3.14115 D35 3.14150 0.00000 0.00023 0.00007 0.00030 -3.14138 D36 -0.00022 0.00000 0.00035 0.00007 0.00042 0.00020 D37 -0.08206 0.00006 0.00340 0.00363 0.00703 -0.07503 D38 1.91178 0.00001 0.00467 0.00368 0.00835 1.92013 D39 -2.07334 0.00016 0.00259 0.00416 0.00675 -2.06658 D40 2.03283 0.00008 0.00202 0.00357 0.00558 2.03841 D41 -2.25652 0.00003 0.00329 0.00362 0.00691 -2.24962 D42 0.04155 0.00017 0.00121 0.00410 0.00531 0.04686 D43 -2.21074 0.00011 0.00383 0.00392 0.00775 -2.20298 D44 -0.21691 0.00005 0.00510 0.00398 0.00908 -0.20782 D45 2.08116 0.00020 0.00302 0.00446 0.00748 2.08865 D46 0.08158 -0.00006 -0.00320 -0.00346 -0.00666 0.07492 D47 -1.91265 0.00000 -0.00434 -0.00340 -0.00773 -1.92039 D48 2.07266 -0.00015 -0.00249 -0.00394 -0.00643 2.06623 D49 -2.03431 -0.00007 -0.00143 -0.00305 -0.00447 -2.03879 D50 2.25464 -0.00001 -0.00257 -0.00298 -0.00555 2.24909 D51 -0.04323 -0.00016 -0.00073 -0.00353 -0.00425 -0.04748 D52 2.20915 -0.00009 -0.00323 -0.00340 -0.00663 2.20252 D53 0.21492 -0.00003 -0.00437 -0.00334 -0.00770 0.20721 D54 -2.08295 -0.00018 -0.00253 -0.00388 -0.00641 -2.08936 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.020018 0.001800 NO RMS Displacement 0.004192 0.001200 NO Predicted change in Energy=-7.183845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788971 -0.657846 0.011190 2 6 0 -3.370215 -0.654608 0.009059 3 6 0 -2.673291 0.552159 -0.001253 4 6 0 -3.386985 1.758789 -0.010014 5 6 0 -4.783316 1.755598 -0.007879 6 6 0 -5.491451 0.545715 0.003013 7 6 0 -5.425431 -2.005884 0.023749 8 6 0 -2.727635 -1.999734 0.020005 9 1 0 -1.584783 0.559136 -0.002492 10 1 0 -2.845345 2.703937 -0.017925 11 1 0 -5.329293 2.698261 -0.014094 12 1 0 -6.579979 0.547721 0.005062 13 16 0 -4.073824 -3.159731 0.124914 14 8 0 -4.070436 -3.787314 1.427763 15 8 0 -4.073834 -4.002782 -1.050747 16 1 0 -2.108289 -2.158171 -0.888889 17 1 0 -2.010011 -2.106312 0.859373 18 1 0 -6.046358 -2.166882 -0.883646 19 1 0 -6.140620 -2.115812 0.864741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418762 0.000000 3 C 2.437288 1.393591 0.000000 4 C 2.793947 2.413530 1.401924 0.000000 5 C 2.413526 2.793963 2.429097 1.396336 0.000000 6 C 1.393594 2.437305 2.818171 2.429094 1.401924 7 C 1.490787 2.459691 3.757458 4.281258 3.816027 8 C 2.459644 1.490769 2.552560 3.816036 4.281252 9 H 3.427544 2.158952 1.088531 2.164984 3.414991 10 H 3.883313 3.399418 2.158710 1.089377 2.157587 11 H 3.399417 3.883329 3.414712 2.157587 1.089377 12 H 2.158967 3.427564 3.906696 3.414985 2.164979 13 S 2.604573 2.604637 3.969325 4.968077 4.968045 14 O 3.509493 3.509542 4.777566 5.770058 5.770021 15 O 3.581582 3.581695 4.879595 5.894962 5.894902 16 H 3.201121 2.158580 2.907407 4.213081 4.821777 17 H 3.246550 2.163477 2.871949 4.194150 4.832980 18 H 2.158459 3.200881 4.421469 4.821451 4.212849 19 H 2.163601 3.246915 4.459864 4.833243 4.194229 6 7 8 9 10 6 C 0.000000 7 C 2.552537 0.000000 8 C 3.757430 2.697806 0.000000 9 H 3.906695 4.618506 2.802576 0.000000 10 H 3.414710 5.370382 4.705297 2.487856 0.000000 11 H 2.158713 4.705279 5.370376 4.312463 2.483957 12 H 1.088531 2.802539 4.618474 4.995215 4.312457 13 S 3.969239 1.780012 1.780120 4.476777 5.992677 14 O 4.777482 2.642113 2.642034 5.207277 6.762190 15 O 4.879433 2.639878 2.640258 5.301444 6.896085 16 H 4.421795 3.443768 1.111206 2.905773 4.994189 17 H 4.459487 3.517591 1.109451 2.833416 4.960437 18 H 2.907279 1.111232 3.443610 5.302194 5.892439 19 H 2.871884 1.109435 3.517886 5.353793 5.904907 11 12 13 14 15 11 H 0.000000 12 H 2.487851 0.000000 13 S 5.992628 4.476648 0.000000 14 O 6.762126 5.207150 1.446129 0.000000 15 O 6.895998 5.301185 1.446690 2.487861 0.000000 16 H 5.892797 5.302547 2.427807 3.445433 2.700400 17 H 5.904616 5.353349 2.430729 2.719225 3.391831 18 H 4.993988 2.905791 2.427722 3.445676 2.699870 19 H 4.960433 2.833107 2.430794 2.719665 3.391364 16 17 18 19 16 H 0.000000 17 H 1.751789 0.000000 18 H 3.938082 4.397031 0.000000 19 H 4.397352 4.130623 1.751671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698823 0.709339 -0.029653 2 6 0 0.698877 -0.709423 -0.029779 3 6 0 1.903864 -1.409071 -0.005408 4 6 0 3.111895 -0.698104 0.018606 5 6 0 3.111838 0.698232 0.018768 6 6 0 1.903745 1.409100 -0.005125 7 6 0 -0.647581 1.348844 -0.055645 8 6 0 -0.647495 -1.348962 -0.055577 9 1 0 1.908384 -2.497593 -0.004983 10 1 0 4.055655 -1.241878 0.037853 11 1 0 4.055552 1.242080 0.038173 12 1 0 1.908182 2.497622 -0.004490 13 16 0 -1.806892 -0.000023 0.015044 14 8 0 -2.470656 -0.000160 1.299841 15 8 0 -2.616745 0.000222 -1.183726 16 1 0 -0.781878 -1.969234 -0.967708 17 1 0 -0.779137 -2.065158 0.781451 18 1 0 -0.781730 1.968848 -0.968024 19 1 0 -0.779340 2.065465 0.780978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286416 0.6757345 0.5999135 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 340.9377279406 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000401 0.000006 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) = -0.101561352412 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9971 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 -0.000204323 0.000002307 0.000051040 2 6 0.000189415 0.000000691 0.000054700 3 6 0.000038253 -0.000266310 -0.000059584 4 6 -0.000311776 0.000091692 -0.000001822 5 6 0.000311791 0.000092348 -0.000002037 6 6 -0.000032840 -0.000264248 -0.000058468 7 6 0.000018459 0.000043342 -0.000467130 8 6 -0.000046684 -0.000003617 -0.000461066 9 1 -0.000054861 0.000050142 0.000013929 10 1 0.000050154 -0.000007511 -0.000002579 11 1 -0.000050065 -0.000007933 -0.000003439 12 1 0.000055477 0.000049081 0.000013939 13 16 0.000008428 -0.000241085 0.000058270 14 8 -0.000001651 0.000274805 0.000121302 15 8 0.000016602 0.000429654 -0.000374143 16 1 -0.000058613 -0.000126286 0.000523709 17 1 -0.000164687 0.000007881 0.000030164 18 1 0.000060649 -0.000136253 0.000521445 19 1 0.000176272 0.000011300 0.000041767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523709 RMS 0.000188351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443022 RMS 0.000119003 Search for a local minimum. Step number 11 out of a maximum of 114 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 4 5 6 7 8 9 10 11 DE= -1.01D-05 DEPred=-7.18D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.8731D+00 1.0160D-01 Trust test= 1.41D+00 RLast= 3.39D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00451 0.01617 0.01696 0.02010 0.02086 Eigenvalues --- 0.02129 0.02133 0.02187 0.02223 0.02240 Eigenvalues --- 0.04609 0.05698 0.07721 0.08053 0.08368 Eigenvalues --- 0.09583 0.09843 0.09886 0.10460 0.12392 Eigenvalues --- 0.13402 0.15379 0.15956 0.16000 0.16000 Eigenvalues --- 0.16037 0.22000 0.22670 0.23460 0.24099 Eigenvalues --- 0.24664 0.32060 0.33411 0.33654 0.33804 Eigenvalues --- 0.33873 0.34272 0.35305 0.36452 0.37226 Eigenvalues --- 0.37230 0.37984 0.40942 0.41937 0.46178 Eigenvalues --- 0.47664 0.47967 0.53498 0.61479 0.78864 Eigenvalues --- 1.11523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.19317454D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21727 -1.23526 -0.19975 0.20594 0.01181 Iteration 1 RMS(Cart)= 0.00768525 RMS(Int)= 0.00003089 Iteration 2 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68107 0.00012 -0.00063 -0.00056 -0.00118 2.67989 R2 2.63351 -0.00015 0.00112 -0.00005 0.00107 2.63458 R3 2.81718 -0.00012 0.00040 -0.00027 0.00013 2.81731 R4 2.63351 -0.00015 0.00111 -0.00005 0.00105 2.63456 R5 2.81715 -0.00011 0.00045 -0.00023 0.00022 2.81737 R6 2.64925 0.00010 -0.00033 -0.00070 -0.00103 2.64822 R7 2.05703 -0.00005 -0.00004 -0.00009 -0.00012 2.05690 R8 2.63869 -0.00021 0.00118 -0.00019 0.00100 2.63969 R9 2.05862 0.00002 -0.00004 -0.00011 -0.00015 2.05847 R10 2.64925 0.00010 -0.00033 -0.00070 -0.00103 2.64822 R11 2.05862 0.00002 -0.00004 -0.00011 -0.00015 2.05848 R12 2.05703 -0.00006 -0.00004 -0.00008 -0.00013 2.05690 R13 3.36373 -0.00033 0.00003 0.00052 0.00055 3.36428 R14 2.09992 -0.00044 0.00121 -0.00032 0.00088 2.10081 R15 2.09653 -0.00008 0.00054 -0.00023 0.00031 2.09684 R16 3.36394 -0.00037 -0.00059 0.00020 -0.00039 3.36355 R17 2.09987 -0.00044 0.00145 -0.00022 0.00123 2.10110 R18 2.09656 -0.00008 0.00050 -0.00027 0.00023 2.09679 R19 2.73279 -0.00001 0.00041 -0.00038 0.00003 2.73282 R20 2.73385 0.00005 0.00031 0.00067 0.00098 2.73483 A1 2.09682 -0.00001 0.00022 -0.00004 0.00019 2.09700 A2 2.01419 -0.00003 -0.00013 0.00030 0.00015 2.01434 A3 2.17218 0.00004 -0.00009 -0.00026 -0.00034 2.17184 A4 2.09680 -0.00001 0.00022 -0.00001 0.00021 2.09701 A5 2.01415 -0.00002 -0.00017 0.00029 0.00011 2.01425 A6 2.17224 0.00003 -0.00005 -0.00028 -0.00032 2.17192 A7 2.08377 0.00000 -0.00036 -0.00002 -0.00039 2.08338 A8 2.10092 0.00005 -0.00012 -0.00014 -0.00025 2.10067 A9 2.09850 -0.00005 0.00048 0.00016 0.00064 2.09913 A10 2.10262 0.00001 0.00014 0.00004 0.00018 2.10280 A11 2.08710 -0.00005 0.00051 0.00013 0.00064 2.08774 A12 2.09346 0.00004 -0.00065 -0.00017 -0.00082 2.09265 A13 2.10261 0.00001 0.00014 0.00004 0.00018 2.10279 A14 2.09347 0.00004 -0.00065 -0.00017 -0.00082 2.09264 A15 2.08711 -0.00005 0.00051 0.00013 0.00064 2.08775 A16 2.08376 0.00000 -0.00036 -0.00001 -0.00038 2.08338 A17 2.10094 0.00005 -0.00012 -0.00015 -0.00027 2.10067 A18 2.09849 -0.00005 0.00048 0.00016 0.00065 2.09913 A19 1.83636 -0.00007 0.00061 -0.00011 0.00046 1.83683 A20 1.94195 0.00014 -0.00192 0.00050 -0.00140 1.94054 A21 1.95110 0.00003 -0.00140 -0.00014 -0.00154 1.94956 A22 1.95712 -0.00002 0.00156 -0.00027 0.00130 1.95842 A23 1.96295 -0.00003 0.00033 -0.00024 0.00010 1.96306 A24 1.81772 -0.00004 0.00073 0.00027 0.00099 1.81871 A25 1.83635 -0.00007 0.00075 -0.00005 0.00067 1.83702 A26 1.94217 0.00014 -0.00255 0.00019 -0.00236 1.93981 A27 1.95093 0.00003 -0.00099 0.00005 -0.00093 1.95000 A28 1.95713 -0.00002 0.00142 -0.00035 0.00107 1.95819 A29 1.96272 -0.00003 0.00068 -0.00002 0.00066 1.96338 A30 1.81791 -0.00004 0.00060 0.00019 0.00078 1.81869 A31 1.71982 0.00020 -0.00027 0.00009 -0.00022 1.71960 A32 1.91165 -0.00016 0.00019 -0.00024 -0.00003 1.91162 A33 1.90875 -0.00013 0.00011 -0.00035 -0.00022 1.90853 A34 1.91147 -0.00016 0.00053 -0.00003 0.00052 1.91198 A35 1.90906 -0.00015 0.00017 -0.00047 -0.00029 1.90877 A36 2.07059 0.00037 -0.00066 0.00085 0.00018 2.07077 D1 -0.00003 0.00000 0.00031 0.00009 0.00040 0.00037 D2 3.14041 -0.00002 0.00126 0.00014 0.00140 -3.14138 D3 -3.14066 0.00001 -0.00016 0.00029 0.00013 -3.14053 D4 -0.00023 0.00000 0.00079 0.00034 0.00113 0.00090 D5 0.00047 0.00001 -0.00062 0.00000 -0.00062 -0.00016 D6 -3.14112 0.00001 -0.00069 0.00001 -0.00068 3.14139 D7 3.14101 -0.00001 -0.00011 -0.00021 -0.00033 3.14068 D8 -0.00057 0.00000 -0.00018 -0.00020 -0.00039 -0.00096 D9 0.05430 -0.00004 -0.00590 -0.00378 -0.00969 0.04462 D10 -2.06904 -0.00005 -0.00710 -0.00367 -0.01076 -2.07980 D11 2.18993 -0.00011 -0.00591 -0.00423 -0.01014 2.17978 D12 -3.08629 -0.00003 -0.00639 -0.00358 -0.00997 -3.09626 D13 1.07356 -0.00003 -0.00758 -0.00347 -0.01104 1.06251 D14 -0.95066 -0.00009 -0.00639 -0.00403 -0.01043 -0.96109 D15 -0.00045 -0.00001 0.00024 -0.00011 0.00013 -0.00031 D16 3.14113 -0.00001 0.00032 -0.00011 0.00021 3.14134 D17 -3.14077 0.00001 -0.00080 -0.00016 -0.00096 3.14145 D18 0.00081 0.00000 -0.00072 -0.00016 -0.00089 -0.00008 D19 -0.05396 0.00004 0.00473 0.00329 0.00802 -0.04594 D20 2.06950 0.00005 0.00549 0.00293 0.00842 2.07792 D21 -2.18920 0.00010 0.00399 0.00332 0.00732 -2.18188 D22 3.08641 0.00003 0.00573 0.00334 0.00907 3.09548 D23 -1.07330 0.00003 0.00649 0.00298 0.00946 -1.06384 D24 0.95118 0.00009 0.00499 0.00337 0.00836 0.95954 D25 0.00048 0.00001 -0.00047 0.00003 -0.00043 0.00004 D26 3.14142 0.00000 -0.00045 0.00006 -0.00040 3.14103 D27 -3.14110 0.00001 -0.00054 0.00004 -0.00051 3.14158 D28 -0.00016 0.00001 -0.00053 0.00006 -0.00047 -0.00063 D29 -0.00004 0.00000 0.00015 0.00006 0.00021 0.00017 D30 3.14091 0.00000 0.00014 0.00006 0.00020 3.14111 D31 -3.14098 0.00001 0.00014 0.00003 0.00017 -3.14081 D32 -0.00003 0.00000 0.00013 0.00004 0.00017 0.00013 D33 -0.00044 -0.00001 0.00040 -0.00007 0.00032 -0.00011 D34 3.14115 -0.00001 0.00047 -0.00009 0.00038 3.14153 D35 -3.14138 0.00000 0.00041 -0.00008 0.00033 -3.14105 D36 0.00020 -0.00001 0.00048 -0.00009 0.00039 0.00059 D37 -0.07503 0.00005 0.00757 0.00499 0.01256 -0.06247 D38 1.92013 -0.00009 0.00811 0.00492 0.01303 1.93316 D39 -2.06658 0.00016 0.00747 0.00558 0.01306 -2.05353 D40 2.03841 0.00016 0.00650 0.00538 0.01188 2.05029 D41 -2.24962 0.00001 0.00704 0.00531 0.01234 -2.23727 D42 0.04686 0.00027 0.00640 0.00597 0.01238 0.05923 D43 -2.20298 0.00008 0.00870 0.00538 0.01408 -2.18890 D44 -0.20782 -0.00007 0.00924 0.00531 0.01455 -0.19328 D45 2.08865 0.00019 0.00860 0.00597 0.01458 2.10322 D46 0.07492 -0.00005 -0.00718 -0.00482 -0.01200 0.06291 D47 -1.92039 0.00009 -0.00745 -0.00459 -0.01203 -1.93242 D48 2.06623 -0.00015 -0.00712 -0.00532 -0.01245 2.05378 D49 -2.03879 -0.00016 -0.00535 -0.00482 -0.01017 -2.04896 D50 2.24909 -0.00001 -0.00562 -0.00459 -0.01020 2.23889 D51 -0.04748 -0.00025 -0.00530 -0.00531 -0.01061 -0.05809 D52 2.20252 -0.00008 -0.00751 -0.00481 -0.01232 2.19020 D53 0.20721 0.00007 -0.00778 -0.00458 -0.01235 0.19486 D54 -2.08936 -0.00017 -0.00745 -0.00530 -0.01276 -2.10212 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.030474 0.001800 NO RMS Displacement 0.007685 0.001200 NO Predicted change in Energy=-8.634812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788699 -0.657970 0.013727 2 6 0 -3.370569 -0.654746 0.012092 3 6 0 -2.673099 0.552316 -0.001427 4 6 0 -3.386714 1.758328 -0.013725 5 6 0 -4.783573 1.755158 -0.012440 6 6 0 -5.491678 0.545918 0.001373 7 6 0 -5.425410 -2.005927 0.030091 8 6 0 -2.727807 -1.999891 0.025771 9 1 0 -1.584653 0.558776 -0.002485 10 1 0 -2.845869 2.703820 -0.023773 11 1 0 -5.328717 2.698188 -0.021613 12 1 0 -6.580142 0.547434 0.002392 13 16 0 -4.073615 -3.161044 0.118592 14 8 0 -4.070361 -3.802975 1.414451 15 8 0 -4.073808 -3.991158 -1.066873 16 1 0 -2.101501 -2.154321 -0.879830 17 1 0 -2.016159 -2.106491 0.870370 18 1 0 -6.054751 -2.163947 -0.872592 19 1 0 -6.132942 -2.115228 0.877830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418135 0.000000 3 C 2.437373 1.394147 0.000000 4 C 2.793710 2.413266 1.401379 0.000000 5 C 2.413276 2.793711 2.429209 1.396864 0.000000 6 C 1.394159 2.437379 2.818588 2.429206 1.401380 7 C 1.490858 2.459347 3.757768 4.281100 3.815695 8 C 2.459303 1.490887 2.552938 3.815747 4.281125 9 H 3.427338 2.159246 1.088466 2.164827 3.415336 10 H 3.882992 3.399495 2.158545 1.089298 2.157495 11 H 3.399510 3.882995 3.414306 2.157493 1.089299 12 H 2.159258 3.427345 3.907048 3.415334 2.164827 13 S 2.605325 2.605215 3.970502 4.968859 4.968929 14 O 3.516972 3.516769 4.788069 5.782313 5.782520 15 O 3.576157 3.576360 4.872403 5.885389 5.885214 16 H 3.202896 2.157494 2.902447 4.208411 4.819740 17 H 3.243306 2.163014 2.874170 4.194862 4.832212 18 H 2.157873 3.203934 4.424092 4.820821 4.208936 19 H 2.162698 3.242409 4.456388 4.831260 4.194433 6 7 8 9 10 6 C 0.000000 7 C 2.552867 0.000000 8 C 3.757755 2.697613 0.000000 9 H 3.907049 4.618461 2.802566 0.000000 10 H 3.414305 5.370163 4.705453 2.488440 0.000000 11 H 2.158553 4.705393 5.370188 4.312246 2.482856 12 H 1.088465 2.802468 4.618430 4.995504 4.312248 13 S 3.970669 1.780303 1.779912 4.477348 5.993685 14 O 4.788507 2.642346 2.642346 5.216447 6.775415 15 O 4.872018 2.640321 2.640214 5.294404 6.886118 16 H 4.422794 3.449398 1.111855 2.897889 4.988832 17 H 4.457540 3.512717 1.109574 2.837555 4.962560 18 H 2.902454 1.111700 3.450004 5.305854 5.891738 19 H 2.874212 1.109599 3.512015 5.349036 5.902623 11 12 13 14 15 11 H 0.000000 12 H 2.488450 0.000000 13 S 5.993792 4.477610 0.000000 14 O 6.775755 5.217180 1.446146 0.000000 15 O 6.885834 5.293756 1.447210 2.488452 0.000000 16 H 5.890526 5.304339 2.428903 3.443573 2.701657 17 H 5.903695 5.350388 2.431127 2.719160 3.396881 18 H 4.989154 2.897106 2.429311 3.443077 2.701958 19 H 4.962333 2.838336 2.431255 2.718582 3.397206 16 17 18 19 16 H 0.000000 17 H 1.752932 0.000000 18 H 3.953268 4.399028 0.000000 19 H 4.398114 4.116799 1.752845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699156 0.709084 -0.024362 2 6 0 0.699131 -0.709051 -0.024377 3 6 0 1.904490 -1.409300 -0.004147 4 6 0 3.112041 -0.698465 0.015752 5 6 0 3.112080 0.698399 0.015441 6 6 0 1.904561 1.409288 -0.004566 7 6 0 -0.647263 1.348900 -0.045534 8 6 0 -0.647373 -1.348713 -0.046774 9 1 0 1.908449 -2.497759 -0.003852 10 1 0 4.056196 -1.241486 0.032133 11 1 0 4.056272 1.241370 0.031457 12 1 0 1.908576 2.497746 -0.004682 13 16 0 -1.807502 -0.000144 0.012822 14 8 0 -2.484613 -0.000445 1.290656 15 8 0 -2.604905 0.000597 -1.194887 16 1 0 -0.778450 -1.975698 -0.955581 17 1 0 -0.778668 -2.059150 0.795363 18 1 0 -0.779093 1.977569 -0.952878 19 1 0 -0.778048 2.057648 0.798137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5284781 0.6754729 0.5997056 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 340.9163216512 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000660 0.000011 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101577910584 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9971 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 -0.000434004 0.000118587 0.000095141 2 6 0.000407585 0.000110764 0.000094456 3 6 -0.000058395 -0.000597758 -0.000040416 4 6 -0.000561466 0.000232981 0.000005983 5 6 0.000560610 0.000233470 0.000001507 6 6 0.000071681 -0.000594054 -0.000035781 7 6 -0.000087904 0.000164273 -0.000604777 8 6 0.000221774 0.000229790 -0.000685195 9 1 -0.000035266 0.000056641 0.000018154 10 1 0.000103765 0.000018648 -0.000011132 11 1 -0.000104209 0.000017753 -0.000009401 12 1 0.000035206 0.000055387 0.000023562 13 16 -0.000161691 -0.000305737 -0.000454261 14 8 0.000020993 0.000322975 0.000106771 15 8 0.000020219 0.000661619 0.000076098 16 1 -0.000213663 -0.000281384 0.000793574 17 1 -0.000197776 -0.000078624 -0.000057116 18 1 0.000225170 -0.000270610 0.000752537 19 1 0.000187371 -0.000094721 -0.000069708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793574 RMS 0.000304680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727636 RMS 0.000180481 Search for a local minimum. Step number 12 out of a maximum of 114 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 4 5 6 7 8 9 10 11 12 DE= -1.66D-05 DEPred=-8.63D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.8731D+00 1.8760D-01 Trust test= 1.92D+00 RLast= 6.25D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00199 0.01617 0.01695 0.02008 0.02087 Eigenvalues --- 0.02129 0.02133 0.02187 0.02223 0.02238 Eigenvalues --- 0.04527 0.05702 0.07702 0.08043 0.08063 Eigenvalues --- 0.09436 0.09589 0.09884 0.10519 0.12388 Eigenvalues --- 0.13647 0.15377 0.15921 0.16000 0.16000 Eigenvalues --- 0.16111 0.22000 0.22743 0.23572 0.24104 Eigenvalues --- 0.24665 0.32626 0.33654 0.33694 0.33804 Eigenvalues --- 0.33868 0.34291 0.35308 0.36341 0.37228 Eigenvalues --- 0.37230 0.37977 0.40333 0.41938 0.46216 Eigenvalues --- 0.47664 0.50644 0.52976 0.61737 0.97274 Eigenvalues --- 1.12301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.42497697D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89548 -1.74684 -1.39059 1.23868 0.00327 Iteration 1 RMS(Cart)= 0.01552845 RMS(Int)= 0.00012470 Iteration 2 RMS(Cart)= 0.00015373 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67989 0.00028 -0.00144 0.00040 -0.00103 2.67886 R2 2.63458 -0.00036 0.00136 -0.00008 0.00127 2.63585 R3 2.81731 -0.00012 -0.00014 0.00013 -0.00001 2.81730 R4 2.63456 -0.00035 0.00134 -0.00008 0.00125 2.63580 R5 2.81737 -0.00013 0.00001 0.00014 0.00016 2.81753 R6 2.64822 0.00027 -0.00136 0.00047 -0.00088 2.64734 R7 2.05690 -0.00003 -0.00032 0.00015 -0.00017 2.05673 R8 2.63969 -0.00035 0.00093 0.00028 0.00121 2.64090 R9 2.05847 0.00007 -0.00020 0.00018 -0.00003 2.05845 R10 2.64822 0.00027 -0.00136 0.00046 -0.00089 2.64734 R11 2.05848 0.00007 -0.00020 0.00018 -0.00002 2.05845 R12 2.05690 -0.00004 -0.00032 0.00015 -0.00017 2.05673 R13 3.36428 -0.00054 0.00084 -0.00011 0.00072 3.36500 R14 2.10081 -0.00070 0.00010 -0.00034 -0.00024 2.10057 R15 2.09684 -0.00016 0.00019 0.00001 0.00020 2.09704 R16 3.36355 -0.00041 -0.00060 -0.00024 -0.00085 3.36270 R17 2.10110 -0.00073 0.00059 -0.00029 0.00030 2.10140 R18 2.09679 -0.00016 0.00007 -0.00001 0.00006 2.09685 R19 2.73282 -0.00005 0.00115 -0.00050 0.00065 2.73347 R20 2.73483 -0.00044 0.00075 -0.00048 0.00028 2.73511 A1 2.09700 -0.00003 0.00019 -0.00005 0.00015 2.09715 A2 2.01434 -0.00002 0.00032 0.00009 0.00034 2.01468 A3 2.17184 0.00005 -0.00051 -0.00003 -0.00049 2.17135 A4 2.09701 -0.00002 0.00024 -0.00003 0.00022 2.09723 A5 2.01425 -0.00002 0.00029 0.00008 0.00030 2.01456 A6 2.17192 0.00004 -0.00053 -0.00005 -0.00052 2.17140 A7 2.08338 0.00005 -0.00052 0.00017 -0.00036 2.08302 A8 2.10067 0.00003 -0.00010 -0.00017 -0.00027 2.10040 A9 2.09913 -0.00008 0.00062 0.00000 0.00062 2.09976 A10 2.10280 -0.00003 0.00029 -0.00014 0.00016 2.10296 A11 2.08774 -0.00007 0.00067 -0.00008 0.00059 2.08833 A12 2.09265 0.00010 -0.00096 0.00022 -0.00075 2.09190 A13 2.10279 -0.00002 0.00030 -0.00013 0.00017 2.10296 A14 2.09264 0.00010 -0.00097 0.00022 -0.00076 2.09188 A15 2.08775 -0.00007 0.00068 -0.00008 0.00059 2.08834 A16 2.08338 0.00005 -0.00050 0.00018 -0.00033 2.08305 A17 2.10067 0.00003 -0.00014 -0.00018 -0.00031 2.10036 A18 2.09913 -0.00008 0.00064 0.00000 0.00064 2.09977 A19 1.83683 -0.00014 0.00046 -0.00015 0.00020 1.83702 A20 1.94054 0.00028 -0.00087 0.00118 0.00034 1.94088 A21 1.94956 0.00010 -0.00196 -0.00014 -0.00207 1.94750 A22 1.95842 -0.00011 0.00192 -0.00049 0.00146 1.95988 A23 1.96306 -0.00006 -0.00078 -0.00036 -0.00111 1.96194 A24 1.81871 -0.00006 0.00114 -0.00001 0.00112 1.81983 A25 1.83702 -0.00017 0.00076 -0.00011 0.00054 1.83756 A26 1.93981 0.00030 -0.00232 0.00106 -0.00123 1.93858 A27 1.95000 0.00009 -0.00105 -0.00006 -0.00107 1.94893 A28 1.95819 -0.00010 0.00162 -0.00057 0.00108 1.95927 A29 1.96338 -0.00004 0.00012 -0.00025 -0.00010 1.96328 A30 1.81869 -0.00007 0.00076 -0.00004 0.00071 1.81940 A31 1.71960 0.00035 -0.00005 0.00055 0.00036 1.71995 A32 1.91162 -0.00021 -0.00110 -0.00016 -0.00122 1.91040 A33 1.90853 -0.00013 -0.00102 0.00037 -0.00062 1.90791 A34 1.91198 -0.00023 -0.00024 -0.00010 -0.00030 1.91169 A35 1.90877 -0.00017 -0.00127 0.00022 -0.00102 1.90776 A36 2.07077 0.00038 0.00308 -0.00065 0.00240 2.07316 D1 0.00037 0.00000 0.00057 0.00000 0.00057 0.00094 D2 -3.14138 -0.00002 0.00251 -0.00039 0.00212 -3.13926 D3 -3.14053 0.00001 -0.00026 0.00050 0.00024 -3.14029 D4 0.00090 0.00000 0.00168 0.00011 0.00179 0.00269 D5 -0.00016 0.00001 -0.00087 0.00018 -0.00069 -0.00084 D6 3.14139 0.00002 -0.00085 0.00016 -0.00069 3.14070 D7 3.14068 0.00000 0.00004 -0.00036 -0.00033 3.14036 D8 -0.00096 0.00000 0.00006 -0.00038 -0.00032 -0.00128 D9 0.04462 -0.00003 -0.01536 -0.00389 -0.01925 0.02536 D10 -2.07980 0.00003 -0.01749 -0.00387 -0.02134 -2.10114 D11 2.17978 -0.00013 -0.01714 -0.00451 -0.02167 2.15812 D12 -3.09626 -0.00002 -0.01623 -0.00337 -0.01960 -3.11586 D13 1.06251 0.00004 -0.01836 -0.00334 -0.02169 1.04082 D14 -0.96109 -0.00012 -0.01802 -0.00399 -0.02201 -0.98310 D15 -0.00031 -0.00001 0.00017 -0.00017 0.00000 -0.00031 D16 3.14134 -0.00001 0.00017 -0.00014 0.00003 3.14137 D17 3.14145 0.00001 -0.00196 0.00025 -0.00170 3.13975 D18 -0.00008 0.00000 -0.00196 0.00029 -0.00167 -0.00175 D19 -0.04594 0.00004 0.01288 0.00374 0.01662 -0.02932 D20 2.07792 -0.00002 0.01402 0.00357 0.01757 2.09549 D21 -2.18188 0.00014 0.01286 0.00415 0.01702 -2.16487 D22 3.09548 0.00002 0.01492 0.00333 0.01825 3.11374 D23 -1.06384 -0.00003 0.01605 0.00316 0.01920 -1.04464 D24 0.95954 0.00013 0.01489 0.00374 0.01865 0.97819 D25 0.00004 0.00001 -0.00061 0.00017 -0.00044 -0.00040 D26 3.14103 0.00001 -0.00047 0.00024 -0.00024 3.14079 D27 3.14158 0.00001 -0.00061 0.00014 -0.00047 3.14110 D28 -0.00063 0.00001 -0.00047 0.00021 -0.00027 -0.00090 D29 0.00017 0.00000 0.00031 0.00001 0.00032 0.00049 D30 3.14111 0.00000 0.00039 0.00006 0.00045 3.14156 D31 -3.14081 0.00000 0.00017 -0.00006 0.00011 -3.14070 D32 0.00013 0.00000 0.00026 -0.00001 0.00025 0.00038 D33 -0.00011 -0.00001 0.00044 -0.00019 0.00025 0.00014 D34 3.14153 -0.00001 0.00042 -0.00017 0.00025 -3.14141 D35 -3.14105 -0.00001 0.00035 -0.00023 0.00012 -3.14094 D36 0.00059 -0.00001 0.00033 -0.00021 0.00012 0.00070 D37 -0.06247 0.00003 0.01999 0.00529 0.02528 -0.03718 D38 1.93316 -0.00013 0.01935 0.00539 0.02472 1.95788 D39 -2.05353 0.00010 0.02175 0.00469 0.02645 -2.02708 D40 2.05029 0.00023 0.02030 0.00636 0.02666 2.07695 D41 -2.23727 0.00006 0.01966 0.00645 0.02609 -2.21118 D42 0.05923 0.00029 0.02206 0.00575 0.02782 0.08705 D43 -2.18890 0.00004 0.02254 0.00578 0.02833 -2.16057 D44 -0.19328 -0.00013 0.02190 0.00587 0.02777 -0.16551 D45 2.10322 0.00010 0.02430 0.00517 0.02949 2.13272 D46 0.06291 -0.00004 -0.01916 -0.00524 -0.02440 0.03851 D47 -1.93242 0.00012 -0.01784 -0.00529 -0.02312 -1.95554 D48 2.05378 -0.00007 -0.02072 -0.00451 -0.02525 2.02853 D49 -2.04896 -0.00024 -0.01773 -0.00613 -0.02385 -2.07281 D50 2.23889 -0.00009 -0.01642 -0.00618 -0.02257 2.21632 D51 -0.05809 -0.00028 -0.01929 -0.00541 -0.02470 -0.08279 D52 2.19020 -0.00005 -0.01988 -0.00553 -0.02542 2.16478 D53 0.19486 0.00010 -0.01857 -0.00557 -0.02414 0.17073 D54 -2.10212 -0.00009 -0.02144 -0.00480 -0.02627 -2.12839 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.061873 0.001800 NO RMS Displacement 0.015526 0.001200 NO Predicted change in Energy=-1.068239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788538 -0.658206 0.018402 2 6 0 -3.370952 -0.655015 0.017579 3 6 0 -2.672859 0.552366 -0.002060 4 6 0 -3.386376 1.757802 -0.021282 5 6 0 -4.783879 1.754678 -0.021326 6 6 0 -5.492001 0.546075 -0.001558 7 6 0 -5.425742 -2.005817 0.041993 8 6 0 -2.727778 -1.999991 0.036803 9 1 0 -1.584501 0.558277 -0.002540 10 1 0 -2.846205 2.703603 -0.035904 11 1 0 -5.328261 2.698059 -0.036339 12 1 0 -6.580375 0.547108 -0.001822 13 16 0 -4.073327 -3.162476 0.104784 14 8 0 -4.070354 -3.831177 1.387421 15 8 0 -4.073557 -3.965136 -1.099615 16 1 0 -2.086837 -2.149524 -0.859527 17 1 0 -2.029853 -2.108121 0.892626 18 1 0 -6.071976 -2.160638 -0.849076 19 1 0 -6.116696 -2.115626 0.903371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417590 0.000000 3 C 2.437621 1.394807 0.000000 4 C 2.793694 2.413179 1.400911 0.000000 5 C 2.413215 2.793652 2.429470 1.397506 0.000000 6 C 1.394830 2.437587 2.819149 2.429471 1.400910 7 C 1.490853 2.459151 3.758271 4.281103 3.815406 8 C 2.459157 1.490973 2.553243 3.815512 4.281175 9 H 3.427261 2.159603 1.088374 2.164708 3.415808 10 H 3.882959 3.399785 2.158475 1.089284 2.157603 11 H 3.399825 3.882920 3.414137 2.157597 1.089286 12 H 2.159599 3.427225 3.907519 3.415814 2.164718 13 S 2.605831 2.605436 3.971495 4.969600 4.969828 14 O 3.529554 3.528971 4.806153 5.804219 5.804779 15 O 3.563278 3.563521 4.855349 5.864046 5.863748 16 H 3.208423 2.156809 2.894630 4.202220 4.818652 17 H 3.236798 2.162353 2.879603 4.197707 4.831271 18 H 2.158017 3.211468 4.430782 4.822019 4.204054 19 H 2.161307 3.233748 4.449494 4.828361 4.196513 6 7 8 9 10 6 C 0.000000 7 C 2.553124 0.000000 8 C 3.758304 2.697974 0.000000 9 H 3.907519 4.618624 2.802385 0.000000 10 H 3.414140 5.370170 4.705647 2.489063 0.000000 11 H 2.158485 4.705538 5.370245 4.312255 2.482062 12 H 1.088374 2.802235 4.618626 4.995886 4.312269 13 S 3.972064 1.780682 1.779464 4.477697 5.994707 14 O 4.807357 2.641816 2.641954 5.232472 6.799100 15 O 4.854765 2.640190 2.639008 5.278280 6.863670 16 H 4.426907 3.461456 1.112013 2.884260 4.980747 17 H 4.453178 3.502300 1.109606 2.847690 4.968027 18 H 2.894988 1.111572 3.463271 5.314749 5.893021 19 H 2.879895 1.109707 3.499868 5.339590 5.899435 11 12 13 14 15 11 H 0.000000 12 H 2.489091 0.000000 13 S 5.995051 4.478578 0.000000 14 O 6.800025 5.234461 1.446488 0.000000 15 O 6.863163 5.277275 1.447356 2.490643 0.000000 16 H 5.889272 5.310308 2.429426 3.436724 2.702064 17 H 5.902697 5.343924 2.430668 2.716135 3.405034 18 H 4.982027 2.882395 2.430664 3.434983 2.704193 19 H 4.967519 2.850355 2.430842 2.713841 3.406913 16 17 18 19 16 H 0.000000 17 H 1.753568 0.000000 18 H 3.985169 4.401709 0.000000 19 H 4.398719 4.086864 1.753596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699137 0.708931 -0.014053 2 6 0 0.698966 -0.708659 -0.013782 3 6 0 1.904782 -1.409622 -0.001637 4 6 0 3.112009 -0.698975 0.009867 5 6 0 3.112221 0.698531 0.008745 6 6 0 1.905205 1.409527 -0.003310 7 6 0 -0.647110 1.349340 -0.025837 8 6 0 -0.647587 -1.348633 -0.028949 9 1 0 1.908107 -2.497991 -0.001187 10 1 0 4.056581 -1.241394 0.020138 11 1 0 4.056971 1.240668 0.017789 12 1 0 1.908840 2.497894 -0.004323 13 16 0 -1.808230 -0.000285 0.007932 14 8 0 -2.509939 -0.000681 1.272817 15 8 0 -2.579418 0.000911 -1.216856 16 1 0 -0.775380 -1.989914 -0.928395 17 1 0 -0.779516 -2.045637 0.824283 18 1 0 -0.777254 1.995248 -0.921079 19 1 0 -0.777547 2.041220 0.831914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273138 0.6753830 0.5996492 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 340.9051010543 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000096 0.001286 0.000021 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101607251912 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9971 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 -0.000641683 0.000378772 0.000106950 2 6 0.000610287 0.000355601 0.000097138 3 6 -0.000275796 -0.000922787 -0.000001108 4 6 -0.000872146 0.000312094 0.000012591 5 6 0.000870945 0.000314004 0.000003673 6 6 0.000292886 -0.000919721 0.000008420 7 6 -0.000002796 0.000212197 -0.000551891 8 6 0.000401624 0.000490899 -0.000759324 9 1 -0.000011607 0.000060834 0.000013897 10 1 0.000127704 0.000009239 -0.000016780 11 1 -0.000128438 0.000008135 -0.000011425 12 1 0.000010452 0.000060435 0.000025905 13 16 -0.000414655 -0.000140815 -0.000568967 14 8 0.000051497 0.000312332 -0.000222865 15 8 0.000007540 0.000516026 0.000472885 16 1 -0.000269037 -0.000395564 0.000855517 17 1 -0.000140280 -0.000129447 -0.000083616 18 1 0.000294843 -0.000347232 0.000758552 19 1 0.000088662 -0.000175003 -0.000139552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922787 RMS 0.000397809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791459 RMS 0.000218382 Search for a local minimum. Step number 13 out of a maximum of 114 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 9 10 11 12 13 DE= -2.93D-05 DEPred=-1.07D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.8731D+00 3.8588D-01 Trust test= 2.75D+00 RLast= 1.29D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.01614 0.01695 0.02008 0.02087 Eigenvalues --- 0.02129 0.02133 0.02186 0.02223 0.02235 Eigenvalues --- 0.04531 0.05711 0.07438 0.07858 0.08067 Eigenvalues --- 0.09158 0.09595 0.09882 0.10777 0.12388 Eigenvalues --- 0.13861 0.15379 0.15926 0.16000 0.16000 Eigenvalues --- 0.16188 0.22000 0.22800 0.23375 0.24111 Eigenvalues --- 0.24666 0.32665 0.33518 0.33654 0.33804 Eigenvalues --- 0.33869 0.34435 0.35313 0.36196 0.37229 Eigenvalues --- 0.37230 0.37860 0.39520 0.41940 0.46279 Eigenvalues --- 0.47664 0.50803 0.53065 0.61841 0.93794 Eigenvalues --- 1.13642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.78695214D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.51872 -5.43703 1.73633 2.91954 -1.73756 Iteration 1 RMS(Cart)= 0.01737268 RMS(Int)= 0.00015110 Iteration 2 RMS(Cart)= 0.00019312 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67886 0.00033 0.00062 0.00015 0.00077 2.67963 R2 2.63585 -0.00067 0.00002 -0.00085 -0.00083 2.63502 R3 2.81730 -0.00009 -0.00023 -0.00004 -0.00027 2.81703 R4 2.63580 -0.00067 0.00001 -0.00085 -0.00084 2.63497 R5 2.81753 -0.00013 -0.00007 -0.00009 -0.00016 2.81737 R6 2.64734 0.00033 0.00062 0.00001 0.00063 2.64797 R7 2.05673 -0.00001 0.00001 -0.00005 -0.00003 2.05670 R8 2.64090 -0.00064 0.00041 -0.00154 -0.00112 2.63978 R9 2.05845 0.00007 0.00034 -0.00023 0.00010 2.05855 R10 2.64734 0.00033 0.00061 0.00002 0.00063 2.64796 R11 2.05845 0.00007 0.00034 -0.00023 0.00011 2.05856 R12 2.05673 -0.00001 0.00002 -0.00004 -0.00002 2.05671 R13 3.36500 -0.00066 0.00021 -0.00059 -0.00038 3.36462 R14 2.10057 -0.00073 -0.00235 0.00002 -0.00233 2.09823 R15 2.09704 -0.00015 -0.00019 0.00043 0.00024 2.09728 R16 3.36270 -0.00025 -0.00089 -0.00029 -0.00119 3.36151 R17 2.10140 -0.00079 -0.00200 -0.00007 -0.00207 2.09933 R18 2.09685 -0.00014 -0.00031 0.00045 0.00014 2.09699 R19 2.73347 -0.00034 -0.00048 0.00042 -0.00006 2.73340 R20 2.73511 -0.00068 -0.00060 -0.00027 -0.00087 2.73424 A1 2.09715 -0.00006 -0.00011 -0.00014 -0.00025 2.09690 A2 2.01468 -0.00001 0.00035 -0.00018 0.00017 2.01485 A3 2.17135 0.00006 -0.00024 0.00031 0.00008 2.17143 A4 2.09723 -0.00004 -0.00002 -0.00016 -0.00018 2.09705 A5 2.01456 -0.00003 0.00037 -0.00015 0.00021 2.01477 A6 2.17140 0.00006 -0.00035 0.00031 -0.00004 2.17137 A7 2.08302 0.00010 0.00020 0.00012 0.00032 2.08334 A8 2.10040 0.00001 -0.00009 0.00036 0.00027 2.10067 A9 2.09976 -0.00011 -0.00011 -0.00048 -0.00059 2.09917 A10 2.10296 -0.00006 -0.00016 0.00004 -0.00013 2.10283 A11 2.08833 -0.00008 -0.00028 -0.00027 -0.00055 2.08778 A12 2.09190 0.00014 0.00044 0.00023 0.00067 2.09257 A13 2.10296 -0.00005 -0.00015 0.00003 -0.00012 2.10284 A14 2.09188 0.00014 0.00044 0.00023 0.00067 2.09255 A15 2.08834 -0.00008 -0.00029 -0.00026 -0.00055 2.08779 A16 2.08305 0.00011 0.00024 0.00011 0.00035 2.08340 A17 2.10036 0.00001 -0.00015 0.00038 0.00023 2.10059 A18 2.09977 -0.00011 -0.00009 -0.00049 -0.00058 2.09919 A19 1.83702 -0.00013 -0.00071 0.00029 -0.00043 1.83659 A20 1.94088 0.00035 0.00421 0.00023 0.00443 1.94532 A21 1.94750 0.00012 -0.00092 -0.00038 -0.00130 1.94620 A22 1.95988 -0.00017 -0.00011 0.00054 0.00043 1.96031 A23 1.96194 -0.00006 -0.00242 -0.00001 -0.00244 1.95950 A24 1.81983 -0.00008 0.00006 -0.00065 -0.00059 1.81924 A25 1.83756 -0.00022 -0.00047 0.00022 -0.00026 1.83730 A26 1.93858 0.00041 0.00311 0.00052 0.00363 1.94221 A27 1.94893 0.00012 -0.00023 -0.00053 -0.00075 1.94817 A28 1.95927 -0.00016 -0.00043 0.00060 0.00018 1.95945 A29 1.96328 -0.00004 -0.00159 -0.00020 -0.00180 1.96148 A30 1.81940 -0.00010 -0.00031 -0.00059 -0.00089 1.81851 A31 1.71995 0.00038 0.00129 -0.00003 0.00125 1.72120 A32 1.91040 -0.00018 -0.00228 0.00007 -0.00221 1.90819 A33 1.90791 -0.00005 -0.00029 0.00066 0.00037 1.90828 A34 1.91169 -0.00022 -0.00162 -0.00007 -0.00170 1.90999 A35 1.90776 -0.00009 -0.00099 0.00073 -0.00025 1.90750 A36 2.07316 0.00019 0.00347 -0.00114 0.00233 2.07550 D1 0.00094 0.00000 0.00025 -0.00010 0.00015 0.00109 D2 -3.13926 -0.00002 0.00078 -0.00023 0.00055 -3.13871 D3 -3.14029 0.00001 0.00062 -0.00017 0.00044 -3.13985 D4 0.00269 0.00000 0.00114 -0.00030 0.00084 0.00353 D5 -0.00084 0.00001 0.00012 -0.00008 0.00004 -0.00081 D6 3.14070 0.00002 0.00023 -0.00002 0.00021 3.14091 D7 3.14036 0.00000 -0.00028 0.00000 -0.00028 3.14008 D8 -0.00128 0.00000 -0.00017 0.00006 -0.00011 -0.00139 D9 0.02536 -0.00002 -0.01908 -0.00182 -0.02088 0.00449 D10 -2.10114 0.00008 -0.02086 -0.00277 -0.02362 -2.12477 D11 2.15812 -0.00011 -0.02301 -0.00187 -0.02486 2.13325 D12 -3.11586 0.00000 -0.01870 -0.00189 -0.02057 -3.13643 D13 1.04082 0.00009 -0.02048 -0.00284 -0.02332 1.01750 D14 -0.98310 -0.00010 -0.02263 -0.00194 -0.02456 -1.00766 D15 -0.00031 -0.00001 -0.00040 0.00019 -0.00021 -0.00052 D16 3.14137 -0.00001 -0.00047 0.00014 -0.00033 3.14104 D17 3.13975 0.00001 -0.00097 0.00033 -0.00065 3.13911 D18 -0.00175 0.00001 -0.00104 0.00028 -0.00077 -0.00251 D19 -0.02932 0.00003 0.01743 0.00225 0.01967 -0.00965 D20 2.09549 -0.00007 0.01836 0.00340 0.02176 2.11725 D21 -2.16487 0.00015 0.01981 0.00267 0.02246 -2.14240 D22 3.11374 0.00001 0.01798 0.00212 0.02008 3.13382 D23 -1.04464 -0.00008 0.01891 0.00327 0.02217 -1.02246 D24 0.97819 0.00013 0.02035 0.00253 0.02288 1.00107 D25 -0.00040 0.00001 0.00019 -0.00011 0.00008 -0.00032 D26 3.14079 0.00001 0.00050 -0.00007 0.00043 3.14122 D27 3.14110 0.00001 0.00026 -0.00006 0.00020 3.14130 D28 -0.00090 0.00001 0.00057 -0.00002 0.00055 -0.00035 D29 0.00049 0.00000 0.00018 -0.00007 0.00012 0.00061 D30 3.14156 0.00000 0.00042 0.00000 0.00042 -3.14120 D31 -3.14070 0.00000 -0.00013 -0.00011 -0.00024 -3.14093 D32 0.00038 0.00000 0.00011 -0.00004 0.00007 0.00045 D33 0.00014 -0.00001 -0.00033 0.00016 -0.00017 -0.00004 D34 -3.14141 -0.00002 -0.00044 0.00010 -0.00034 3.14144 D35 -3.14094 -0.00001 -0.00058 0.00010 -0.00048 -3.14142 D36 0.00070 -0.00001 -0.00069 0.00004 -0.00065 0.00006 D37 -0.03718 0.00002 0.02551 0.00274 0.02826 -0.00892 D38 1.95788 -0.00011 0.02355 0.00267 0.02622 1.98410 D39 -2.02708 -0.00004 0.02612 0.00174 0.02786 -1.99922 D40 2.07695 0.00026 0.03013 0.00351 0.03364 2.11059 D41 -2.21118 0.00013 0.02817 0.00343 0.03160 -2.17957 D42 0.08705 0.00020 0.03074 0.00250 0.03324 0.12029 D43 -2.16057 0.00000 0.02850 0.00303 0.03153 -2.12904 D44 -0.16551 -0.00013 0.02654 0.00295 0.02949 -0.13602 D45 2.13272 -0.00006 0.02911 0.00202 0.03113 2.16384 D46 0.03851 -0.00002 -0.02495 -0.00289 -0.02785 0.01066 D47 -1.95554 0.00008 -0.02248 -0.00293 -0.02541 -1.98095 D48 2.02853 0.00006 -0.02501 -0.00194 -0.02696 2.00157 D49 -2.07281 -0.00030 -0.02821 -0.00400 -0.03221 -2.10502 D50 2.21632 -0.00020 -0.02574 -0.00403 -0.02977 2.18655 D51 -0.08279 -0.00021 -0.02826 -0.00305 -0.03131 -0.11411 D52 2.16478 -0.00004 -0.02646 -0.00352 -0.02999 2.13479 D53 0.17073 0.00006 -0.02399 -0.00356 -0.02755 0.14318 D54 -2.12839 0.00004 -0.02652 -0.00257 -0.02909 -2.15748 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.067016 0.001800 NO RMS Displacement 0.017375 0.001200 NO Predicted change in Energy=-4.098311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788859 -0.658091 0.022649 2 6 0 -3.370865 -0.654929 0.022248 3 6 0 -2.673178 0.552057 -0.003633 4 6 0 -3.386664 1.757768 -0.029793 5 6 0 -4.783573 1.754689 -0.030414 6 6 0 -5.491772 0.545869 -0.004155 7 6 0 -5.426261 -2.005296 0.053844 8 6 0 -2.727477 -1.999590 0.048329 9 1 0 -1.584840 0.558439 -0.003510 10 1 0 -2.845792 2.703136 -0.049713 11 1 0 -5.328577 2.697666 -0.051237 12 1 0 -6.580133 0.547446 -0.004578 13 16 0 -4.073257 -3.162161 0.087900 14 8 0 -4.070519 -3.858563 1.355674 15 8 0 -4.073129 -3.935361 -1.135078 16 1 0 -2.068426 -2.148386 -0.833518 17 1 0 -2.047374 -2.110669 0.918103 18 1 0 -6.091570 -2.160247 -0.821487 19 1 0 -6.097797 -2.117538 0.930299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417997 0.000000 3 C 2.437468 1.394364 0.000000 4 C 2.793792 2.413309 1.401244 0.000000 5 C 2.413369 2.793703 2.429158 1.396912 0.000000 6 C 1.394390 2.437388 2.818601 2.429163 1.401242 7 C 1.490710 2.459500 3.758034 4.281074 3.815446 8 C 2.459588 1.490886 2.552753 3.815543 4.281161 9 H 3.427297 2.159354 1.088357 2.164636 3.415206 10 H 3.883116 3.399629 2.158486 1.089340 2.157526 11 H 3.399685 3.883031 3.414242 2.157520 1.089344 12 H 2.159334 3.427219 3.906958 3.415225 2.164655 13 S 2.605132 2.604588 3.970392 4.969000 4.969301 14 O 3.540620 3.539889 4.822224 5.824976 5.825657 15 O 3.548676 3.548775 4.834971 5.839914 5.839664 16 H 3.217881 2.158494 2.889087 4.200209 4.821928 17 H 3.229173 2.161796 2.886405 4.202023 4.829850 18 H 2.160115 3.221817 4.439694 4.826400 4.202782 19 H 2.160355 3.224894 4.441506 4.825972 4.200511 6 7 8 9 10 6 C 0.000000 7 C 2.552665 0.000000 8 C 3.758117 2.698796 0.000000 9 H 3.906952 4.618716 2.802110 0.000000 10 H 3.414247 5.370184 4.705236 2.488345 0.000000 11 H 2.158491 4.705150 5.370275 4.312092 2.482791 12 H 1.088363 2.802021 4.618783 4.995306 4.312116 13 S 3.971164 1.780482 1.778837 4.476990 5.993940 14 O 4.823703 2.639583 2.639828 5.247465 6.821360 15 O 4.834558 2.640010 2.637885 5.259873 6.837690 16 H 4.434653 3.476053 1.110919 2.872224 4.975531 17 H 4.446530 3.489258 1.109678 2.861370 4.974621 18 H 2.889785 1.110338 3.478435 5.326440 5.897729 19 H 2.886903 1.109834 3.485805 5.329130 5.897021 11 12 13 14 15 11 H 0.000000 12 H 2.488377 0.000000 13 S 5.994394 4.478188 0.000000 14 O 6.822481 5.249892 1.446455 0.000000 15 O 6.837244 5.259150 1.446898 2.491937 0.000000 16 H 5.892773 5.320729 2.428188 3.424273 2.702416 17 H 5.901355 5.335055 2.428801 2.709191 3.413024 18 H 4.977426 2.870128 2.429898 3.421835 2.706192 19 H 4.974063 2.865097 2.428917 2.705913 3.416072 16 17 18 19 16 H 0.000000 17 H 1.752153 0.000000 18 H 4.023180 4.402743 0.000000 19 H 4.398617 4.050447 1.752318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698694 0.709234 -0.003453 2 6 0 0.698421 -0.708763 -0.002869 3 6 0 1.903982 -1.409378 0.000697 4 6 0 3.111702 -0.698821 0.003047 5 6 0 3.112032 0.698090 0.001456 6 6 0 1.904654 1.409222 -0.001782 7 6 0 -0.647320 1.349906 -0.005035 8 6 0 -0.648038 -1.348887 -0.008681 9 1 0 1.907716 -2.497728 0.001671 10 1 0 4.055960 -1.241986 0.006187 11 1 0 4.056558 1.240803 0.002939 12 1 0 1.908883 2.497575 -0.002865 13 16 0 -1.807952 -0.000280 0.002092 14 8 0 -2.534606 -0.000450 1.252774 15 8 0 -2.551553 0.000602 -1.239105 16 1 0 -0.777210 -2.008194 -0.893424 17 1 0 -0.781625 -2.028112 0.858610 18 1 0 -0.779587 2.014974 -0.884262 19 1 0 -0.778949 2.022323 0.868040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268648 0.6757471 0.5999503 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 340.9421706997 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000024 0.001315 0.000015 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101636880798 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9971 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 -0.000517744 0.000318786 0.000046943 2 6 0.000501335 0.000281667 0.000025361 3 6 -0.000160060 -0.000703076 0.000023323 4 6 -0.000537479 0.000283225 0.000004413 5 6 0.000535793 0.000284294 -0.000005122 6 6 0.000167494 -0.000707828 0.000033949 7 6 0.000240156 0.000088642 -0.000155013 8 6 0.000296586 0.000501777 -0.000410843 9 1 0.000013681 0.000042779 -0.000004064 10 1 0.000094196 0.000004323 -0.000008520 11 1 -0.000094491 0.000003100 -0.000002404 12 1 -0.000013412 0.000043791 0.000007828 13 16 -0.000509300 0.000002845 -0.000348720 14 8 0.000060159 0.000007984 -0.000148563 15 8 -0.000025905 0.000126996 0.000373179 16 1 -0.000078261 -0.000234821 0.000397773 17 1 -0.000019318 -0.000058932 -0.000012326 18 1 0.000105417 -0.000167948 0.000279558 19 1 -0.000058846 -0.000117604 -0.000096751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707828 RMS 0.000266280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457960 RMS 0.000122838 Search for a local minimum. Step number 14 out of a maximum of 114 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 9 10 11 12 13 14 DE= -2.96D-05 DEPred=-4.10D-06 R= 7.23D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.8731D+00 4.4433D-01 Trust test= 7.23D+00 RLast= 1.48D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.01619 0.01692 0.02006 0.02085 Eigenvalues --- 0.02129 0.02133 0.02186 0.02223 0.02232 Eigenvalues --- 0.04421 0.05713 0.07003 0.07883 0.08061 Eigenvalues --- 0.09116 0.09614 0.09884 0.11004 0.12396 Eigenvalues --- 0.13349 0.15390 0.15732 0.16000 0.16000 Eigenvalues --- 0.16056 0.22000 0.22843 0.22976 0.24113 Eigenvalues --- 0.24666 0.32325 0.33654 0.33687 0.33804 Eigenvalues --- 0.33885 0.34353 0.35308 0.35412 0.36823 Eigenvalues --- 0.37230 0.37238 0.39024 0.41938 0.45988 Eigenvalues --- 0.47186 0.47664 0.52071 0.61850 0.71838 Eigenvalues --- 1.12608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.70043663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88348 -1.53266 0.38807 0.71032 -0.44921 Iteration 1 RMS(Cart)= 0.00557761 RMS(Int)= 0.00002516 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67963 0.00027 0.00125 0.00039 0.00164 2.68127 R2 2.63502 -0.00046 -0.00138 -0.00035 -0.00173 2.63329 R3 2.81703 -0.00003 -0.00010 -0.00018 -0.00028 2.81675 R4 2.63497 -0.00045 -0.00137 -0.00033 -0.00170 2.63326 R5 2.81737 -0.00009 -0.00012 -0.00022 -0.00035 2.81702 R6 2.64797 0.00030 0.00110 0.00044 0.00153 2.64950 R7 2.05670 0.00001 0.00013 -0.00001 0.00012 2.05681 R8 2.63978 -0.00033 -0.00154 0.00005 -0.00150 2.63828 R9 2.05855 0.00005 0.00011 0.00007 0.00018 2.05873 R10 2.64796 0.00030 0.00110 0.00043 0.00153 2.64949 R11 2.05856 0.00005 0.00012 0.00006 0.00018 2.05874 R12 2.05671 0.00001 0.00014 -0.00002 0.00012 2.05683 R13 3.36462 -0.00039 -0.00081 -0.00004 -0.00084 3.36378 R14 2.09823 -0.00026 -0.00151 0.00012 -0.00139 2.09684 R15 2.09728 -0.00003 0.00016 0.00008 0.00024 2.09752 R16 3.36151 0.00019 -0.00054 0.00041 -0.00012 3.36140 R17 2.09933 -0.00033 -0.00161 -0.00004 -0.00165 2.09769 R18 2.09699 -0.00002 0.00016 0.00012 0.00028 2.09727 R19 2.73340 -0.00013 -0.00026 0.00023 -0.00002 2.73338 R20 2.73424 -0.00038 -0.00121 0.00023 -0.00098 2.73326 A1 2.09690 -0.00002 -0.00029 0.00008 -0.00022 2.09668 A2 2.01485 0.00000 -0.00011 -0.00012 -0.00018 2.01467 A3 2.17143 0.00002 0.00039 0.00005 0.00040 2.17183 A4 2.09705 -0.00001 -0.00027 0.00004 -0.00023 2.09682 A5 2.01477 -0.00004 -0.00006 -0.00011 -0.00013 2.01464 A6 2.17137 0.00004 0.00033 0.00007 0.00036 2.17172 A7 2.08334 0.00006 0.00049 -0.00002 0.00048 2.08382 A8 2.10067 0.00001 0.00031 0.00024 0.00055 2.10122 A9 2.09917 -0.00007 -0.00080 -0.00022 -0.00102 2.09815 A10 2.10283 -0.00005 -0.00021 -0.00004 -0.00025 2.10258 A11 2.08778 -0.00006 -0.00073 -0.00031 -0.00104 2.08674 A12 2.09257 0.00011 0.00095 0.00035 0.00129 2.09386 A13 2.10284 -0.00005 -0.00021 -0.00004 -0.00025 2.10259 A14 2.09255 0.00011 0.00095 0.00035 0.00130 2.09385 A15 2.08779 -0.00006 -0.00074 -0.00031 -0.00105 2.08674 A16 2.08340 0.00007 0.00050 -0.00003 0.00048 2.08387 A17 2.10059 0.00001 0.00031 0.00025 0.00055 2.10115 A18 2.09919 -0.00008 -0.00080 -0.00022 -0.00103 2.09817 A19 1.83659 0.00001 -0.00043 0.00033 -0.00002 1.83657 A20 1.94532 0.00014 0.00326 -0.00020 0.00303 1.94835 A21 1.94620 0.00005 0.00007 0.00010 0.00015 1.94634 A22 1.96031 -0.00010 -0.00056 0.00013 -0.00045 1.95986 A23 1.95950 -0.00004 -0.00115 0.00015 -0.00103 1.95847 A24 1.81924 -0.00006 -0.00109 -0.00051 -0.00160 1.81765 A25 1.83730 -0.00010 -0.00049 0.00022 -0.00020 1.83710 A26 1.94221 0.00022 0.00354 0.00022 0.00374 1.94595 A27 1.94817 0.00005 -0.00007 -0.00018 -0.00027 1.94790 A28 1.95945 -0.00008 -0.00054 0.00026 -0.00030 1.95915 A29 1.96148 -0.00001 -0.00124 -0.00013 -0.00140 1.96008 A30 1.81851 -0.00006 -0.00108 -0.00039 -0.00146 1.81705 A31 1.72120 0.00013 0.00081 -0.00030 0.00060 1.72180 A32 1.90819 -0.00002 -0.00081 0.00028 -0.00056 1.90763 A33 1.90828 0.00001 0.00089 -0.00009 0.00078 1.90906 A34 1.90999 -0.00007 -0.00096 0.00006 -0.00092 1.90907 A35 1.90750 0.00002 0.00064 0.00008 0.00070 1.90820 A36 2.07550 -0.00004 -0.00035 -0.00008 -0.00041 2.07509 D1 0.00109 0.00000 -0.00021 -0.00012 -0.00033 0.00076 D2 -3.13871 -0.00001 -0.00094 -0.00017 -0.00111 -3.13981 D3 -3.13985 0.00000 0.00034 -0.00042 -0.00008 -3.13994 D4 0.00353 0.00000 -0.00038 -0.00047 -0.00086 0.00267 D5 -0.00081 0.00000 0.00043 0.00001 0.00044 -0.00037 D6 3.14091 0.00001 0.00054 -0.00014 0.00040 3.14131 D7 3.14008 0.00000 -0.00018 0.00034 0.00017 3.14025 D8 -0.00139 0.00000 -0.00007 0.00020 0.00013 -0.00126 D9 0.00449 0.00000 -0.00587 0.00003 -0.00584 -0.00135 D10 -2.12477 0.00004 -0.00677 -0.00022 -0.00700 -2.13177 D11 2.13325 -0.00001 -0.00750 0.00048 -0.00702 2.12623 D12 -3.13643 0.00001 -0.00529 -0.00028 -0.00558 3.14118 D13 1.01750 0.00004 -0.00619 -0.00054 -0.00674 1.01076 D14 -1.00766 -0.00001 -0.00692 0.00016 -0.00676 -1.01442 D15 -0.00052 0.00000 -0.00016 0.00013 -0.00003 -0.00055 D16 3.14104 0.00000 -0.00025 0.00026 0.00002 3.14106 D17 3.13911 0.00001 0.00063 0.00019 0.00082 3.13993 D18 -0.00251 0.00001 0.00055 0.00032 0.00087 -0.00164 D19 -0.00965 0.00001 0.00646 0.00066 0.00710 -0.00255 D20 2.11725 -0.00003 0.00748 0.00123 0.00872 2.12597 D21 -2.14240 0.00006 0.00832 0.00078 0.00909 -2.13331 D22 3.13382 0.00000 0.00570 0.00060 0.00629 3.14011 D23 -1.02246 -0.00004 0.00673 0.00118 0.00791 -1.01455 D24 1.00107 0.00005 0.00757 0.00072 0.00828 1.00935 D25 -0.00032 0.00000 0.00031 -0.00004 0.00027 -0.00005 D26 3.14122 0.00001 0.00049 -0.00007 0.00042 -3.14155 D27 3.14130 0.00000 0.00040 -0.00018 0.00023 3.14153 D28 -0.00035 0.00000 0.00057 -0.00020 0.00037 0.00003 D29 0.00061 0.00000 -0.00010 -0.00006 -0.00016 0.00044 D30 -3.14120 0.00000 0.00008 -0.00009 -0.00001 -3.14121 D31 -3.14093 0.00000 -0.00027 -0.00004 -0.00031 -3.14124 D32 0.00045 0.00000 -0.00009 -0.00006 -0.00016 0.00029 D33 -0.00004 0.00000 -0.00028 0.00008 -0.00020 -0.00023 D34 3.14144 0.00000 -0.00038 0.00022 -0.00016 3.14128 D35 -3.14142 0.00000 -0.00045 0.00010 -0.00035 3.14142 D36 0.00006 0.00000 -0.00056 0.00025 -0.00031 -0.00026 D37 -0.00892 0.00000 0.00843 0.00032 0.00875 -0.00017 D38 1.98410 -0.00002 0.00747 0.00034 0.00782 1.99192 D39 -1.99922 -0.00008 0.00707 0.00039 0.00745 -1.99177 D40 2.11059 0.00012 0.01182 0.00036 0.01218 2.12277 D41 -2.17957 0.00010 0.01086 0.00038 0.01126 -2.16832 D42 0.12029 0.00004 0.01046 0.00043 0.01088 0.13117 D43 -2.12904 -0.00004 0.00927 -0.00010 0.00917 -2.11987 D44 -0.13602 -0.00007 0.00831 -0.00007 0.00824 -0.12778 D45 2.16384 -0.00012 0.00791 -0.00002 0.00787 2.17171 D46 0.01066 0.00000 -0.00862 -0.00055 -0.00917 0.00149 D47 -1.98095 -0.00002 -0.00778 -0.00074 -0.00853 -1.98948 D48 2.00157 0.00008 -0.00706 -0.00076 -0.00781 1.99376 D49 -2.10502 -0.00016 -0.01232 -0.00111 -0.01344 -2.11846 D50 2.18655 -0.00017 -0.01148 -0.00130 -0.01279 2.17376 D51 -0.11411 -0.00008 -0.01077 -0.00131 -0.01208 -0.12618 D52 2.13479 -0.00001 -0.00975 -0.00070 -0.01044 2.12435 D53 0.14318 -0.00003 -0.00890 -0.00089 -0.00980 0.13338 D54 -2.15748 0.00007 -0.00819 -0.00090 -0.00908 -2.16656 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.020187 0.001800 NO RMS Displacement 0.005579 0.001200 NO Predicted change in Energy=-1.856449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789271 -0.657732 0.023602 2 6 0 -3.370408 -0.654565 0.022838 3 6 0 -2.673461 0.551766 -0.004917 4 6 0 -3.387075 1.758309 -0.032660 5 6 0 -4.783190 1.755221 -0.032630 6 6 0 -5.491472 0.545560 -0.004319 7 6 0 -5.426354 -2.004877 0.056756 8 6 0 -2.727257 -1.999078 0.051708 9 1 0 -1.585066 0.558997 -0.005115 10 1 0 -2.844949 2.703028 -0.054440 11 1 0 -5.329483 2.697534 -0.054659 12 1 0 -6.579895 0.547980 -0.004111 13 16 0 -4.073431 -3.161378 0.081974 14 8 0 -4.070625 -3.866343 1.344991 15 8 0 -4.073085 -3.926509 -1.145458 16 1 0 -2.061072 -2.150155 -0.823265 17 1 0 -2.054065 -2.111368 0.926876 18 1 0 -6.097705 -2.161384 -0.812732 19 1 0 -6.092201 -2.118768 0.937491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418867 0.000000 3 C 2.437284 1.393463 0.000000 4 C 2.794024 2.413569 1.402055 0.000000 5 C 2.413616 2.793939 2.428997 1.396118 0.000000 6 C 1.393477 2.437202 2.818018 2.429002 1.402050 7 C 1.490561 2.459961 3.757479 4.281147 3.815755 8 C 2.460061 1.490701 2.552039 3.815813 4.281206 9 H 3.427562 2.158925 1.088419 2.164796 3.414630 10 H 3.883450 3.399339 2.158654 1.089435 2.157681 11 H 3.399377 3.883368 3.414856 2.157678 1.089438 12 H 2.158898 3.427484 3.906435 3.414646 2.164808 13 S 2.604626 2.604199 3.969245 4.968656 4.968887 14 O 3.543685 3.543150 4.826387 5.831112 5.831601 15 O 3.544647 3.544614 4.828533 5.833188 5.833068 16 H 3.222977 2.160334 2.888788 4.202313 4.825660 17 H 3.226501 2.161554 2.888628 4.203811 4.829004 18 H 2.161579 3.225962 4.442881 4.829080 4.204320 19 H 2.160427 3.223141 4.439332 4.826036 4.202670 6 7 8 9 10 6 C 0.000000 7 C 2.551999 0.000000 8 C 3.757553 2.699108 0.000000 9 H 3.906429 4.618741 2.802066 0.000000 10 H 3.414859 5.370324 4.704776 2.487289 0.000000 11 H 2.158649 4.704728 5.370387 4.312360 2.484540 12 H 1.088425 2.802041 4.618813 4.994840 4.312375 13 S 3.969846 1.780037 1.778775 4.476688 5.993249 14 O 4.827456 2.638675 2.638920 5.252087 6.827688 15 O 4.828397 2.639948 2.638077 5.254558 6.830036 16 H 4.439054 3.481475 1.110048 2.869749 4.975836 17 H 4.443215 3.484362 1.109826 2.866952 4.976634 18 H 2.889394 1.109602 3.483320 5.330724 5.900672 19 H 2.889035 1.109962 3.481635 5.326649 5.897311 11 12 13 14 15 11 H 0.000000 12 H 2.487302 0.000000 13 S 5.993596 4.477623 0.000000 14 O 6.828486 5.253832 1.446442 0.000000 15 O 6.829811 5.254314 1.446380 2.491177 0.000000 16 H 5.896894 5.326415 2.427265 3.418324 2.703227 17 H 5.900620 5.331228 2.427801 2.705785 3.415515 18 H 4.977341 2.868279 2.428616 3.416388 2.706558 19 H 4.976230 2.869843 2.427834 2.703118 3.418103 16 17 18 19 16 H 0.000000 17 H 1.750584 0.000000 18 H 4.036662 4.402245 0.000000 19 H 4.399005 4.038156 1.750750 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698613 0.709638 -0.000553 2 6 0 0.698382 -0.709229 0.000003 3 6 0 1.903352 -1.409077 0.000987 4 6 0 3.111927 -0.698368 0.000748 5 6 0 3.112199 0.697749 -0.000521 6 6 0 1.903915 1.408941 -0.001036 7 6 0 -0.647402 1.349963 0.000631 8 6 0 -0.647981 -1.349143 -0.001908 9 1 0 1.907967 -2.497485 0.001914 10 1 0 4.055590 -1.242766 0.001470 11 1 0 4.056082 1.241772 -0.001060 12 1 0 1.908948 2.497354 -0.001728 13 16 0 -1.807429 -0.000174 0.000074 14 8 0 -2.541644 -0.000118 1.246318 15 8 0 -2.543743 0.000158 -1.244858 16 1 0 -0.780228 -2.015784 -0.879580 17 1 0 -0.782259 -2.021247 0.870995 18 1 0 -0.781985 2.020872 -0.872859 19 1 0 -0.780187 2.016902 0.877886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273522 0.6759197 0.6000608 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 340.9615914914 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000365 -0.000007 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) = -0.101644006363 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9971 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 -0.000148185 0.000068393 0.000000481 2 6 0.000150518 0.000041409 -0.000019351 3 6 -0.000007492 -0.000150338 0.000002000 4 6 -0.000168758 0.000088612 -0.000000393 5 6 0.000169380 0.000091289 -0.000004525 6 6 0.000001999 -0.000156570 0.000009563 7 6 0.000266763 -0.000058630 0.000115078 8 6 0.000141317 0.000270703 -0.000077617 9 1 0.000002903 0.000025148 -0.000007237 10 1 0.000012207 -0.000018161 0.000000603 11 1 -0.000012010 -0.000018297 0.000003798 12 1 -0.000002629 0.000026634 -0.000000611 13 16 -0.000370480 -0.000036315 0.000061664 14 8 0.000043392 -0.000058181 -0.000015818 15 8 -0.000035776 -0.000055888 -0.000027303 16 1 0.000058037 -0.000043987 0.000027723 17 1 0.000007190 0.000010897 0.000031223 18 1 -0.000039108 0.000006744 -0.000060202 19 1 -0.000069269 -0.000033462 -0.000039074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370480 RMS 0.000096830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310143 RMS 0.000043020 Search for a local minimum. Step number 15 out of a maximum of 114 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 9 10 11 12 13 14 15 DE= -7.13D-06 DEPred=-1.86D-06 R= 3.84D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 1.8731D+00 1.5004D-01 Trust test= 3.84D+00 RLast= 5.00D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.01647 0.01665 0.01957 0.02085 Eigenvalues --- 0.02127 0.02133 0.02187 0.02219 0.02237 Eigenvalues --- 0.04184 0.05436 0.06783 0.07846 0.08049 Eigenvalues --- 0.09161 0.09526 0.09887 0.10665 0.11999 Eigenvalues --- 0.12402 0.15171 0.15410 0.16000 0.16000 Eigenvalues --- 0.16030 0.22000 0.22505 0.22957 0.24108 Eigenvalues --- 0.24665 0.30307 0.33613 0.33654 0.33804 Eigenvalues --- 0.33900 0.34240 0.34726 0.35317 0.36215 Eigenvalues --- 0.37230 0.37253 0.39087 0.40502 0.41937 Eigenvalues --- 0.46452 0.47664 0.51293 0.62224 0.68847 Eigenvalues --- 1.10807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.22230804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49490 -0.71041 0.18719 0.23421 -0.20589 Iteration 1 RMS(Cart)= 0.00055049 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.00009 0.00043 0.00011 0.00054 2.68181 R2 2.63329 -0.00007 -0.00049 0.00003 -0.00046 2.63283 R3 2.81675 0.00001 -0.00005 -0.00001 -0.00007 2.81668 R4 2.63326 -0.00007 -0.00048 0.00003 -0.00045 2.63281 R5 2.81702 -0.00004 -0.00010 -0.00005 -0.00015 2.81687 R6 2.64950 0.00008 0.00044 0.00004 0.00048 2.64998 R7 2.05681 0.00000 0.00004 -0.00002 0.00003 2.05684 R8 2.63828 -0.00012 -0.00033 -0.00028 -0.00061 2.63767 R9 2.05873 -0.00001 0.00004 -0.00006 -0.00002 2.05871 R10 2.64949 0.00008 0.00043 0.00005 0.00049 2.64998 R11 2.05874 -0.00001 0.00004 -0.00006 -0.00002 2.05872 R12 2.05683 0.00000 0.00004 -0.00002 0.00003 2.05685 R13 3.36378 -0.00014 -0.00024 -0.00002 -0.00027 3.36352 R14 2.09684 0.00007 0.00000 0.00012 0.00012 2.09697 R15 2.09752 0.00001 0.00013 -0.00005 0.00008 2.09760 R16 3.36140 0.00031 0.00014 0.00033 0.00047 3.36187 R17 2.09769 0.00002 -0.00013 -0.00001 -0.00013 2.09755 R18 2.09727 0.00003 0.00016 -0.00001 0.00014 2.09741 R19 2.73338 0.00001 -0.00001 -0.00002 -0.00003 2.73335 R20 2.73326 0.00005 -0.00010 0.00014 0.00003 2.73329 A1 2.09668 -0.00002 -0.00002 -0.00004 -0.00006 2.09663 A2 2.01467 0.00001 -0.00010 -0.00001 -0.00011 2.01455 A3 2.17183 0.00000 0.00012 0.00004 0.00017 2.17200 A4 2.09682 -0.00001 -0.00004 -0.00006 -0.00009 2.09672 A5 2.01464 -0.00002 -0.00009 -0.00001 -0.00011 2.01454 A6 2.17172 0.00003 0.00013 0.00007 0.00020 2.17193 A7 2.08382 0.00001 0.00010 0.00002 0.00012 2.08393 A8 2.10122 0.00002 0.00017 0.00013 0.00030 2.10152 A9 2.09815 -0.00003 -0.00026 -0.00015 -0.00042 2.09773 A10 2.10258 0.00000 -0.00007 0.00004 -0.00003 2.10255 A11 2.08674 -0.00002 -0.00028 -0.00005 -0.00034 2.08640 A12 2.09386 0.00002 0.00035 0.00002 0.00037 2.09423 A13 2.10259 0.00000 -0.00007 0.00003 -0.00003 2.10256 A14 2.09385 0.00002 0.00035 0.00002 0.00037 2.09422 A15 2.08674 -0.00002 -0.00028 -0.00005 -0.00034 2.08640 A16 2.08387 0.00001 0.00009 0.00001 0.00010 2.08397 A17 2.10115 0.00002 0.00018 0.00015 0.00032 2.10147 A18 2.09817 -0.00003 -0.00027 -0.00015 -0.00042 2.09774 A19 1.83657 0.00006 0.00017 0.00009 0.00026 1.83682 A20 1.94835 -0.00003 0.00025 -0.00017 0.00007 1.94842 A21 1.94634 0.00000 0.00009 0.00025 0.00034 1.94669 A22 1.95986 -0.00001 -0.00009 -0.00011 -0.00020 1.95966 A23 1.95847 -0.00001 0.00007 0.00012 0.00019 1.95866 A24 1.81765 -0.00001 -0.00049 -0.00017 -0.00066 1.81699 A25 1.83710 -0.00002 0.00008 0.00002 0.00009 1.83719 A26 1.94595 0.00002 0.00062 0.00016 0.00078 1.94673 A27 1.94790 0.00000 -0.00013 0.00002 -0.00011 1.94779 A28 1.95915 0.00000 0.00000 -0.00001 -0.00001 1.95914 A29 1.96008 0.00000 -0.00017 -0.00011 -0.00027 1.95981 A30 1.81705 -0.00002 -0.00039 -0.00008 -0.00047 1.81658 A31 1.72180 -0.00004 -0.00003 -0.00009 -0.00012 1.72167 A32 1.90763 0.00004 0.00023 0.00015 0.00038 1.90801 A33 1.90906 0.00000 0.00028 -0.00022 0.00006 1.90912 A34 1.90907 0.00001 0.00003 -0.00005 -0.00002 1.90905 A35 1.90820 0.00003 0.00037 -0.00009 0.00028 1.90849 A36 2.07509 -0.00004 -0.00074 0.00023 -0.00051 2.07458 D1 0.00076 0.00000 -0.00013 -0.00011 -0.00024 0.00053 D2 -3.13981 0.00000 -0.00044 -0.00019 -0.00063 -3.14044 D3 -3.13994 0.00000 -0.00012 -0.00030 -0.00041 -3.14035 D4 0.00267 0.00000 -0.00043 -0.00038 -0.00080 0.00187 D5 -0.00037 0.00000 0.00010 -0.00002 0.00008 -0.00029 D6 3.14131 0.00000 0.00003 0.00003 0.00007 3.14138 D7 3.14025 0.00000 0.00008 0.00018 0.00027 3.14052 D8 -0.00126 0.00000 0.00002 0.00024 0.00026 -0.00100 D9 -0.00135 0.00000 0.00016 0.00022 0.00038 -0.00097 D10 -2.13177 0.00000 0.00002 0.00040 0.00041 -2.13136 D11 2.12623 0.00003 0.00041 0.00056 0.00097 2.12720 D12 3.14118 0.00000 0.00018 0.00002 0.00020 3.14137 D13 1.01076 -0.00001 0.00003 0.00020 0.00023 1.01099 D14 -1.01442 0.00003 0.00043 0.00036 0.00079 -1.01364 D15 -0.00055 0.00000 0.00006 0.00015 0.00021 -0.00034 D16 3.14106 0.00000 0.00012 0.00007 0.00019 3.14126 D17 3.13993 0.00000 0.00040 0.00024 0.00063 3.14056 D18 -0.00164 0.00000 0.00046 0.00016 0.00062 -0.00102 D19 -0.00255 0.00000 0.00046 0.00033 0.00079 -0.00176 D20 2.12597 0.00001 0.00086 0.00042 0.00128 2.12726 D21 -2.13331 0.00000 0.00068 0.00044 0.00112 -2.13219 D22 3.14011 0.00000 0.00013 0.00024 0.00038 3.14049 D23 -1.01455 0.00001 0.00054 0.00033 0.00087 -1.01368 D24 1.00935 0.00000 0.00036 0.00035 0.00071 1.01006 D25 -0.00005 0.00000 0.00004 -0.00006 -0.00002 -0.00007 D26 -3.14155 0.00000 0.00004 -0.00009 -0.00005 3.14159 D27 3.14153 0.00000 -0.00002 0.00002 -0.00001 3.14152 D28 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D29 0.00044 0.00000 -0.00007 -0.00007 -0.00014 0.00030 D30 -3.14121 0.00000 -0.00007 -0.00005 -0.00012 -3.14133 D31 -3.14124 0.00000 -0.00007 -0.00004 -0.00011 -3.14136 D32 0.00029 0.00000 -0.00007 -0.00003 -0.00009 0.00020 D33 -0.00023 0.00000 0.00000 0.00011 0.00011 -0.00012 D34 3.14128 0.00000 0.00007 0.00005 0.00012 3.14140 D35 3.14142 0.00000 0.00000 0.00010 0.00009 3.14151 D36 -0.00026 0.00000 0.00006 0.00004 0.00010 -0.00016 D37 -0.00017 0.00000 0.00011 -0.00002 0.00009 -0.00008 D38 1.99192 0.00001 0.00020 -0.00006 0.00014 1.99206 D39 -1.99177 -0.00001 -0.00038 0.00019 -0.00019 -1.99196 D40 2.12277 -0.00001 0.00047 -0.00024 0.00023 2.12300 D41 -2.16832 0.00000 0.00056 -0.00028 0.00028 -2.16804 D42 0.13117 -0.00002 -0.00002 -0.00003 -0.00004 0.13113 D43 -2.11987 -0.00004 -0.00016 -0.00045 -0.00061 -2.12048 D44 -0.12778 -0.00003 -0.00007 -0.00049 -0.00056 -0.12833 D45 2.17171 -0.00005 -0.00065 -0.00024 -0.00088 2.17083 D46 0.00149 0.00000 -0.00032 -0.00016 -0.00048 0.00101 D47 -1.98948 -0.00003 -0.00057 -0.00028 -0.00084 -1.99032 D48 1.99376 -0.00001 0.00010 -0.00048 -0.00038 1.99338 D49 -2.11846 -0.00002 -0.00113 -0.00037 -0.00149 -2.11995 D50 2.17376 -0.00005 -0.00138 -0.00048 -0.00186 2.17191 D51 -0.12618 -0.00003 -0.00071 -0.00068 -0.00139 -0.12758 D52 2.12435 0.00000 -0.00052 -0.00019 -0.00071 2.12364 D53 0.13338 -0.00004 -0.00077 -0.00030 -0.00107 0.13231 D54 -2.16656 -0.00001 -0.00011 -0.00050 -0.00061 -2.16717 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002258 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-3.127882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789350 -0.657628 0.023700 2 6 0 -3.370199 -0.654442 0.022567 3 6 0 -2.673509 0.551754 -0.005515 4 6 0 -3.387251 1.758522 -0.032977 5 6 0 -4.783043 1.755411 -0.032359 6 6 0 -5.491382 0.545489 -0.003901 7 6 0 -5.426238 -2.004831 0.056637 8 6 0 -2.727202 -1.998929 0.051965 9 1 0 -1.585103 0.559424 -0.006187 10 1 0 -2.844810 2.703042 -0.054964 11 1 0 -5.329704 2.697504 -0.054050 12 1 0 -6.579818 0.548310 -0.003356 13 16 0 -4.073563 -3.161407 0.081828 14 8 0 -4.070615 -3.866935 1.344512 15 8 0 -4.073288 -3.926616 -1.145575 16 1 0 -2.060085 -2.150807 -0.822070 17 1 0 -2.054664 -2.111135 0.927742 18 1 0 -6.097528 -2.161419 -0.812966 19 1 0 -6.092716 -2.119067 0.936900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419155 0.000000 3 C 2.437261 1.393224 0.000000 4 C 2.794079 2.413664 1.402310 0.000000 5 C 2.413698 2.794018 2.428918 1.395796 0.000000 6 C 1.393234 2.437202 2.817880 2.428922 1.402307 7 C 1.490525 2.460082 3.757326 4.281160 3.815893 8 C 2.460150 1.490622 2.551895 3.815930 4.281198 9 H 3.427727 2.158904 1.088434 2.164785 3.414365 10 H 3.883494 3.399227 2.158664 1.089423 2.157606 11 H 3.399255 3.883435 3.414963 2.157604 1.089426 12 H 2.158887 3.427672 3.906310 3.414378 2.164794 13 S 2.604733 2.604440 3.969300 4.968894 4.969054 14 O 3.544118 3.543760 4.826934 5.831830 5.832161 15 O 3.544888 3.544857 4.828552 5.833466 5.833389 16 H 3.223942 2.160769 2.889098 4.203200 4.826663 17 H 3.226217 2.161464 2.888756 4.203928 4.828666 18 H 2.161649 3.226053 4.442656 4.829071 4.204614 19 H 2.160671 3.223853 4.439865 4.826583 4.203128 6 7 8 9 10 6 C 0.000000 7 C 2.551870 0.000000 8 C 3.757376 2.699046 0.000000 9 H 3.906305 4.618839 2.802310 0.000000 10 H 3.414965 5.370316 4.704657 2.486833 0.000000 11 H 2.158662 4.704628 5.370357 4.312275 2.484901 12 H 1.088439 2.802298 4.618889 4.994728 4.312287 13 S 3.969715 1.779896 1.779026 4.477138 5.993355 14 O 4.827658 2.638895 2.639106 5.253077 6.828304 15 O 4.828471 2.639895 2.638565 5.254886 6.830150 16 H 4.439957 3.482014 1.109978 2.869952 4.976353 17 H 4.442594 3.483911 1.109902 2.867855 4.976579 18 H 2.889524 1.109666 3.483333 5.330654 5.900655 19 H 2.889043 1.110004 3.481986 5.327505 5.897917 11 12 13 14 15 11 H 0.000000 12 H 2.486843 0.000000 13 S 5.993595 4.477786 0.000000 14 O 6.828846 5.254259 1.446426 0.000000 15 O 6.830005 5.254743 1.446397 2.490803 0.000000 16 H 5.897998 5.327618 2.427435 3.417808 2.703912 17 H 5.900238 5.330723 2.427879 2.705660 3.416059 18 H 4.977413 2.868920 2.428388 3.416412 2.706307 19 H 4.976296 2.869887 2.427880 2.703717 3.417898 16 17 18 19 16 H 0.000000 17 H 1.750270 0.000000 18 H 4.037468 4.401971 0.000000 19 H 4.399671 4.038070 1.750385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698707 0.709719 -0.000491 2 6 0 0.698551 -0.709435 -0.000081 3 6 0 1.903416 -1.408986 0.000654 4 6 0 3.112188 -0.698111 0.000565 5 6 0 3.112376 0.697684 -0.000333 6 6 0 1.903804 1.408894 -0.000792 7 6 0 -0.647382 1.349805 0.000404 8 6 0 -0.647778 -1.349240 -0.001337 9 1 0 1.908517 -2.497408 0.001288 10 1 0 4.055673 -1.242793 0.001141 11 1 0 4.056013 1.242107 -0.000645 12 1 0 1.909195 2.497319 -0.001308 13 16 0 -1.807438 -0.000121 0.000054 14 8 0 -2.542182 -0.000036 1.245967 15 8 0 -2.543857 0.000064 -1.244836 16 1 0 -0.780846 -2.016951 -0.877982 17 1 0 -0.781942 -2.020559 0.872284 18 1 0 -0.782085 2.020514 -0.873303 19 1 0 -0.780502 2.017509 0.877079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276048 0.6758531 0.5999995 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 340.9565113351 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000009 -0.000010 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) = -0.101644727251 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9971 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 -0.000021696 0.000005096 -0.000005684 2 6 0.000022966 -0.000015378 -0.000019230 3 6 0.000020004 -0.000015784 -0.000001062 4 6 0.000003953 0.000014656 -0.000000301 5 6 -0.000003926 0.000015156 -0.000003604 6 6 -0.000024215 -0.000020142 0.000004761 7 6 0.000169275 -0.000093590 0.000114162 8 6 0.000111818 0.000133522 -0.000022273 9 1 -0.000001982 0.000005697 -0.000004293 10 1 0.000003930 -0.000003919 0.000000057 11 1 -0.000003778 -0.000004221 0.000002172 12 1 0.000002814 0.000006689 0.000000000 13 16 -0.000255653 -0.000030016 0.000036505 14 8 0.000031715 -0.000021091 0.000023537 15 8 -0.000026246 -0.000006404 -0.000041000 16 1 0.000035698 -0.000006713 -0.000007014 17 1 -0.000013610 0.000018960 0.000021437 18 1 -0.000021335 0.000029101 -0.000068804 19 1 -0.000029732 -0.000011619 -0.000029366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255653 RMS 0.000054219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188897 RMS 0.000025388 Search for a local minimum. Step number 16 out of a maximum of 114 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 9 10 11 12 13 14 15 16 DE= -7.21D-07 DEPred=-3.13D-07 R= 2.30D+00 Trust test= 2.30D+00 RLast= 5.19D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.01347 0.01650 0.01823 0.02084 Eigenvalues --- 0.02125 0.02133 0.02187 0.02213 0.02235 Eigenvalues --- 0.03939 0.04633 0.07347 0.07663 0.08036 Eigenvalues --- 0.08954 0.09286 0.09888 0.10918 0.12300 Eigenvalues --- 0.12407 0.14769 0.15465 0.16000 0.16000 Eigenvalues --- 0.16009 0.22000 0.22416 0.22714 0.24100 Eigenvalues --- 0.24664 0.31790 0.33604 0.33654 0.33804 Eigenvalues --- 0.33917 0.34543 0.35262 0.35315 0.35989 Eigenvalues --- 0.36706 0.37230 0.37799 0.40596 0.41938 Eigenvalues --- 0.46622 0.47664 0.50413 0.61643 0.67649 Eigenvalues --- 1.00328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.16298616D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79726 -0.79232 -0.09067 0.18324 -0.09751 Iteration 1 RMS(Cart)= 0.00054127 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68181 0.00002 0.00027 -0.00002 0.00026 2.68207 R2 2.63283 0.00000 -0.00018 -0.00001 -0.00019 2.63264 R3 2.81668 0.00001 -0.00003 -0.00003 -0.00006 2.81662 R4 2.63281 0.00000 -0.00018 -0.00001 -0.00019 2.63263 R5 2.81687 -0.00003 -0.00009 -0.00006 -0.00015 2.81672 R6 2.64998 0.00001 0.00025 -0.00002 0.00023 2.65021 R7 2.05684 0.00000 0.00001 -0.00001 0.00000 2.05684 R8 2.63767 0.00002 -0.00028 0.00011 -0.00017 2.63750 R9 2.05871 0.00000 -0.00003 0.00002 -0.00001 2.05870 R10 2.64998 0.00002 0.00025 -0.00002 0.00024 2.65021 R11 2.05872 0.00000 -0.00003 0.00002 -0.00001 2.05870 R12 2.05685 0.00000 0.00001 -0.00002 -0.00001 2.05684 R13 3.36352 -0.00012 -0.00011 -0.00011 -0.00023 3.36329 R14 2.09697 0.00006 0.00027 0.00005 0.00032 2.09728 R15 2.09760 0.00000 0.00006 -0.00008 -0.00001 2.09759 R16 3.36187 0.00019 0.00040 0.00016 0.00056 3.36243 R17 2.09755 0.00003 0.00009 -0.00004 0.00005 2.09761 R18 2.09741 0.00001 0.00011 -0.00005 0.00006 2.09747 R19 2.73335 0.00003 0.00004 -0.00002 0.00003 2.73338 R20 2.73329 0.00004 0.00012 -0.00006 0.00007 2.73336 A1 2.09663 0.00000 -0.00001 0.00003 0.00002 2.09665 A2 2.01455 0.00001 -0.00007 0.00003 -0.00005 2.01450 A3 2.17200 -0.00001 0.00008 -0.00006 0.00004 2.17204 A4 2.09672 0.00001 -0.00004 0.00001 -0.00003 2.09670 A5 2.01454 -0.00001 -0.00007 0.00004 -0.00005 2.01448 A6 2.17193 0.00000 0.00012 -0.00005 0.00008 2.17200 A7 2.08393 -0.00001 0.00003 -0.00001 0.00002 2.08395 A8 2.10152 0.00001 0.00019 -0.00001 0.00018 2.10170 A9 2.09773 0.00000 -0.00023 0.00003 -0.00020 2.09753 A10 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A11 2.08640 -0.00001 -0.00017 -0.00002 -0.00019 2.08621 A12 2.09423 0.00001 0.00017 0.00002 0.00019 2.09442 A13 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10256 A14 2.09422 0.00000 0.00017 0.00002 0.00019 2.09442 A15 2.08640 -0.00001 -0.00017 -0.00002 -0.00019 2.08621 A16 2.08397 0.00000 0.00002 -0.00002 0.00000 2.08397 A17 2.10147 0.00001 0.00021 -0.00001 0.00021 2.10167 A18 2.09774 0.00000 -0.00023 0.00003 -0.00020 2.09754 A19 1.83682 0.00004 0.00026 -0.00002 0.00022 1.83704 A20 1.94842 -0.00004 -0.00027 -0.00018 -0.00044 1.94798 A21 1.94669 0.00000 0.00018 0.00016 0.00035 1.94704 A22 1.95966 0.00000 -0.00005 -0.00009 -0.00014 1.95953 A23 1.95866 0.00000 0.00025 0.00012 0.00038 1.95904 A24 1.81699 0.00000 -0.00037 0.00000 -0.00037 1.81662 A25 1.83719 -0.00002 0.00015 -0.00008 0.00005 1.83724 A26 1.94673 0.00000 0.00021 0.00010 0.00031 1.94704 A27 1.94779 0.00000 -0.00013 -0.00001 -0.00013 1.94766 A28 1.95914 0.00001 0.00008 -0.00001 0.00008 1.95922 A29 1.95981 0.00001 -0.00008 -0.00006 -0.00014 1.95967 A30 1.81658 0.00000 -0.00023 0.00007 -0.00017 1.81641 A31 1.72167 -0.00002 -0.00017 0.00003 -0.00016 1.72151 A32 1.90801 0.00002 0.00037 0.00006 0.00044 1.90845 A33 1.90912 -0.00001 -0.00004 -0.00015 -0.00018 1.90894 A34 1.90905 0.00000 0.00010 -0.00012 -0.00001 1.90904 A35 1.90849 0.00001 0.00015 -0.00006 0.00010 1.90858 A36 2.07458 0.00000 -0.00037 0.00020 -0.00018 2.07440 D1 0.00053 0.00000 -0.00015 -0.00008 -0.00023 0.00030 D2 -3.14044 0.00000 -0.00035 -0.00018 -0.00053 -3.14097 D3 -3.14035 0.00000 -0.00034 -0.00019 -0.00053 -3.14088 D4 0.00187 0.00000 -0.00054 -0.00029 -0.00083 0.00104 D5 -0.00029 0.00000 -0.00001 0.00011 0.00010 -0.00019 D6 3.14138 0.00000 -0.00003 0.00004 0.00001 3.14139 D7 3.14052 0.00000 0.00020 0.00022 0.00043 3.14094 D8 -0.00100 0.00000 0.00018 0.00016 0.00034 -0.00066 D9 -0.00097 0.00000 0.00019 0.00022 0.00041 -0.00057 D10 -2.13136 0.00000 0.00024 0.00044 0.00068 -2.13067 D11 2.12720 0.00002 0.00076 0.00045 0.00121 2.12841 D12 3.14137 0.00000 -0.00002 0.00011 0.00009 3.14146 D13 1.01099 -0.00001 0.00004 0.00033 0.00037 1.01136 D14 -1.01364 0.00002 0.00055 0.00034 0.00089 -1.01275 D15 -0.00034 0.00000 0.00018 0.00000 0.00018 -0.00016 D16 3.14126 0.00000 0.00018 0.00004 0.00023 3.14148 D17 3.14056 0.00000 0.00040 0.00011 0.00051 3.14107 D18 -0.00102 0.00000 0.00040 0.00015 0.00056 -0.00047 D19 -0.00176 0.00000 0.00060 0.00021 0.00081 -0.00095 D20 2.12726 0.00001 0.00091 0.00020 0.00111 2.12837 D21 -2.13219 0.00000 0.00068 0.00034 0.00102 -2.13117 D22 3.14049 0.00000 0.00039 0.00010 0.00050 3.14099 D23 -1.01368 0.00001 0.00071 0.00010 0.00080 -1.01288 D24 1.01006 0.00000 0.00047 0.00024 0.00071 1.01077 D25 -0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00007 D26 3.14159 0.00000 -0.00010 0.00006 -0.00004 3.14155 D27 3.14152 0.00000 -0.00007 0.00002 -0.00005 3.14147 D28 -0.00001 0.00000 -0.00010 0.00001 -0.00009 -0.00009 D29 0.00030 0.00000 -0.00009 -0.00004 -0.00013 0.00017 D30 -3.14133 0.00000 -0.00009 -0.00004 -0.00013 -3.14146 D31 -3.14136 0.00000 -0.00006 -0.00004 -0.00010 -3.14145 D32 0.00020 0.00000 -0.00006 -0.00003 -0.00009 0.00011 D33 -0.00012 0.00000 0.00013 -0.00004 0.00008 -0.00004 D34 3.14140 0.00000 0.00015 0.00002 0.00017 3.14156 D35 3.14151 0.00000 0.00012 -0.00005 0.00008 3.14159 D36 -0.00016 0.00000 0.00014 0.00002 0.00016 0.00001 D37 -0.00008 0.00000 0.00015 -0.00008 0.00007 -0.00001 D38 1.99206 0.00000 0.00031 -0.00018 0.00013 1.99219 D39 -1.99196 0.00001 0.00008 0.00002 0.00010 -1.99187 D40 2.12300 -0.00002 -0.00004 -0.00036 -0.00040 2.12260 D41 -2.16804 -0.00002 0.00011 -0.00046 -0.00035 -2.16839 D42 0.13113 -0.00001 -0.00012 -0.00026 -0.00038 0.13075 D43 -2.12048 -0.00002 -0.00038 -0.00034 -0.00072 -2.12119 D44 -0.12833 -0.00002 -0.00022 -0.00043 -0.00066 -0.12899 D45 2.17083 -0.00001 -0.00046 -0.00024 -0.00069 2.17014 D46 0.00101 0.00000 -0.00042 -0.00006 -0.00048 0.00052 D47 -1.99032 -0.00002 -0.00079 -0.00011 -0.00090 -1.99122 D48 1.99338 -0.00002 -0.00049 -0.00023 -0.00073 1.99266 D49 -2.11995 0.00000 -0.00082 -0.00012 -0.00094 -2.12089 D50 2.17191 -0.00001 -0.00119 -0.00017 -0.00136 2.17055 D51 -0.12758 -0.00002 -0.00089 -0.00029 -0.00118 -0.12876 D52 2.12364 -0.00001 -0.00053 -0.00016 -0.00069 2.12295 D53 0.13231 -0.00002 -0.00090 -0.00021 -0.00110 0.13121 D54 -2.16717 -0.00003 -0.00060 -0.00033 -0.00093 -2.16811 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-1.949011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789344 -0.657600 0.023986 2 6 0 -3.370058 -0.654395 0.022462 3 6 0 -2.673472 0.551737 -0.006068 4 6 0 -3.387313 1.758595 -0.033374 5 6 0 -4.783015 1.755454 -0.032154 6 6 0 -5.491372 0.545405 -0.003399 7 6 0 -5.426117 -2.004827 0.056669 8 6 0 -2.727136 -1.998821 0.052372 9 1 0 -1.585069 0.559643 -0.007261 10 1 0 -2.844723 2.703016 -0.055674 11 1 0 -5.329886 2.697424 -0.053603 12 1 0 -6.579802 0.548415 -0.002549 13 16 0 -4.073702 -3.161521 0.081818 14 8 0 -4.070564 -3.867697 1.344157 15 8 0 -4.073554 -3.926349 -1.145864 16 1 0 -2.059287 -2.151059 -0.821077 17 1 0 -2.055177 -2.110841 0.928660 18 1 0 -6.097094 -2.161020 -0.813463 19 1 0 -6.093382 -2.119318 0.936294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437276 1.393126 0.000000 4 C 2.794098 2.413697 1.402433 0.000000 5 C 2.413715 2.794065 2.428947 1.395706 0.000000 6 C 1.393132 2.437245 2.817908 2.428949 1.402431 7 C 1.490492 2.460125 3.757261 4.281141 3.815911 8 C 2.460159 1.490545 2.551792 3.815935 4.281163 9 H 3.427832 2.158924 1.088432 2.164774 3.414299 10 H 3.883509 3.399160 2.158654 1.089418 2.157638 11 H 3.399175 3.883478 3.415079 2.157637 1.089420 12 H 2.158916 3.427804 3.906333 3.414304 2.164778 13 S 2.604824 2.604673 3.969466 4.969099 4.969181 14 O 3.544604 3.544417 4.827667 5.832631 5.832807 15 O 3.544802 3.544795 4.828314 5.833279 5.833229 16 H 3.224557 2.160945 2.889043 4.203513 4.827208 17 H 3.225835 2.161328 2.888828 4.203883 4.828302 18 H 2.161435 3.225743 4.442085 4.828543 4.204285 19 H 2.160888 3.224528 4.440537 4.827139 4.203428 6 7 8 9 10 6 C 0.000000 7 C 2.551774 0.000000 8 C 3.757286 2.698991 0.000000 9 H 3.906331 4.618900 2.802429 0.000000 10 H 3.415079 5.370288 4.704548 2.486588 0.000000 11 H 2.158652 4.704527 5.370312 4.312297 2.485170 12 H 1.088435 2.802417 4.618925 4.994748 4.312302 13 S 3.969680 1.779776 1.779320 4.477532 5.993504 14 O 4.828051 2.639211 2.639357 5.254080 6.829091 15 O 4.828252 2.639651 2.638934 5.254816 6.829862 16 H 4.440578 3.482438 1.110006 2.869683 4.976424 17 H 4.442051 3.483510 1.109936 2.868525 4.976496 18 H 2.889263 1.109835 3.483187 5.330134 5.900085 19 H 2.888977 1.109996 3.482449 5.328415 5.898533 11 12 13 14 15 11 H 0.000000 12 H 2.486591 0.000000 13 S 5.993628 4.477866 0.000000 14 O 6.829380 5.254706 1.446441 0.000000 15 O 6.829770 5.254708 1.446432 2.490713 0.000000 16 H 5.898612 5.328434 2.427782 3.417649 2.704517 17 H 5.899828 5.330200 2.428067 2.705728 3.416659 18 H 4.976994 2.869081 2.428301 3.416854 2.705843 19 H 4.976326 2.869639 2.428050 2.704621 3.417667 16 17 18 19 16 H 0.000000 17 H 1.750204 0.000000 18 H 4.037827 4.401658 0.000000 19 H 4.400374 4.038221 1.750257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698750 0.709718 -0.000268 2 6 0 0.698671 -0.709574 -0.000040 3 6 0 1.903509 -1.408978 0.000363 4 6 0 3.112341 -0.697961 0.000341 5 6 0 3.112436 0.697745 -0.000162 6 6 0 1.903705 1.408930 -0.000445 7 6 0 -0.647379 1.349641 0.000263 8 6 0 -0.647586 -1.349350 -0.000704 9 1 0 1.908895 -2.497397 0.000640 10 1 0 4.055754 -1.242759 0.000693 11 1 0 4.055926 1.242411 -0.000303 12 1 0 1.909239 2.497351 -0.000811 13 16 0 -1.807505 -0.000067 0.000053 14 8 0 -2.542903 -0.000014 1.245598 15 8 0 -2.543522 0.000035 -1.245115 16 1 0 -0.780995 -2.017925 -0.876674 17 1 0 -0.781562 -2.019965 0.873529 18 1 0 -0.781690 2.019901 -0.874063 19 1 0 -0.780772 2.018255 0.876194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276182 0.6758066 0.5999580 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 340.9512971040 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000027 -0.000011 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) = -0.101645032295 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9971 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 0.000052809 -0.000012434 -0.000000328 2 6 -0.000052746 -0.000024970 -0.000007262 3 6 0.000005422 0.000057729 -0.000006026 4 6 0.000040230 -0.000028448 0.000001606 5 6 -0.000039685 -0.000027994 0.000000232 6 6 -0.000007894 0.000055436 -0.000002795 7 6 0.000063366 -0.000106041 0.000061109 8 6 0.000083945 0.000013725 -0.000015439 9 1 -0.000002326 -0.000005872 0.000000581 10 1 -0.000006706 0.000002632 -0.000000856 11 1 0.000006769 0.000002602 0.000000183 12 1 0.000002667 -0.000005454 0.000003012 13 16 -0.000135568 0.000009914 0.000004654 14 8 0.000018311 0.000019870 0.000010909 15 8 -0.000014067 0.000016624 -0.000018777 16 1 -0.000002166 0.000001136 0.000005279 17 1 -0.000024963 0.000013581 0.000010971 18 1 0.000011027 0.000021012 -0.000029650 19 1 0.000001573 -0.000003050 -0.000017403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135568 RMS 0.000034358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107961 RMS 0.000015106 Search for a local minimum. Step number 17 out of a maximum of 114 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 9 10 11 12 13 14 15 16 17 DE= -3.05D-07 DEPred=-1.95D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.70D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.01023 0.01618 0.01799 0.02083 Eigenvalues --- 0.02125 0.02133 0.02188 0.02212 0.02234 Eigenvalues --- 0.03638 0.04278 0.07395 0.07716 0.08014 Eigenvalues --- 0.08805 0.09275 0.09889 0.10275 0.11800 Eigenvalues --- 0.12386 0.15011 0.15618 0.16000 0.16000 Eigenvalues --- 0.16007 0.22000 0.22345 0.23021 0.24093 Eigenvalues --- 0.24662 0.31077 0.33621 0.33654 0.33804 Eigenvalues --- 0.33899 0.34592 0.34928 0.35316 0.36213 Eigenvalues --- 0.36619 0.37230 0.38878 0.41600 0.41942 Eigenvalues --- 0.46727 0.47663 0.50931 0.62357 0.66723 Eigenvalues --- 0.92312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.98422397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63626 -0.81770 0.15457 0.04264 -0.01576 Iteration 1 RMS(Cart)= 0.00035388 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 -0.00003 0.00003 -0.00005 -0.00002 2.68205 R2 2.63264 0.00003 -0.00001 0.00003 0.00003 2.63266 R3 2.81662 0.00002 -0.00002 0.00006 0.00004 2.81666 R4 2.63263 0.00003 0.00000 0.00003 0.00003 2.63266 R5 2.81672 0.00000 -0.00006 0.00004 -0.00002 2.81670 R6 2.65021 -0.00003 0.00003 -0.00005 -0.00002 2.65020 R7 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R8 2.63750 0.00002 0.00003 -0.00004 -0.00002 2.63748 R9 2.05870 0.00000 0.00000 -0.00001 -0.00001 2.05869 R10 2.65021 -0.00003 0.00003 -0.00004 -0.00001 2.65020 R11 2.05870 0.00000 -0.00001 -0.00001 -0.00001 2.05869 R12 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R13 3.36329 -0.00011 -0.00008 -0.00015 -0.00023 3.36305 R14 2.09728 0.00001 0.00018 0.00000 0.00018 2.09747 R15 2.09759 -0.00001 -0.00003 -0.00003 -0.00006 2.09753 R16 3.36243 0.00005 0.00025 0.00002 0.00027 3.36270 R17 2.09761 -0.00001 0.00007 -0.00006 0.00001 2.09761 R18 2.09747 -0.00001 0.00001 -0.00001 0.00000 2.09747 R19 2.73338 0.00000 0.00002 -0.00003 -0.00001 2.73337 R20 2.73336 0.00001 0.00005 0.00001 0.00006 2.73342 A1 2.09665 0.00000 0.00003 -0.00001 0.00002 2.09666 A2 2.01450 0.00001 -0.00001 0.00000 -0.00001 2.01449 A3 2.17204 -0.00001 -0.00002 0.00000 -0.00001 2.17203 A4 2.09670 0.00000 0.00000 -0.00002 -0.00001 2.09668 A5 2.01448 0.00000 -0.00001 0.00001 0.00000 2.01449 A6 2.17200 0.00000 0.00000 0.00001 0.00001 2.17202 A7 2.08395 0.00000 -0.00002 0.00001 -0.00001 2.08394 A8 2.10170 0.00000 0.00005 -0.00003 0.00002 2.10172 A9 2.09753 0.00001 -0.00003 0.00002 -0.00001 2.09752 A10 2.10255 0.00000 0.00001 0.00000 0.00001 2.10256 A11 2.08621 0.00001 -0.00004 0.00004 0.00000 2.08621 A12 2.09442 -0.00001 0.00003 -0.00004 -0.00001 2.09441 A13 2.10256 0.00000 0.00001 0.00000 0.00001 2.10257 A14 2.09442 -0.00001 0.00003 -0.00004 -0.00001 2.09441 A15 2.08621 0.00001 -0.00004 0.00004 0.00000 2.08621 A16 2.08397 0.00000 -0.00003 0.00001 -0.00002 2.08395 A17 2.10167 0.00000 0.00006 -0.00003 0.00003 2.10171 A18 2.09754 0.00001 -0.00003 0.00002 -0.00001 2.09753 A19 1.83704 0.00001 0.00009 -0.00001 0.00007 1.83711 A20 1.94798 -0.00002 -0.00031 -0.00010 -0.00041 1.94758 A21 1.94704 0.00000 0.00014 0.00007 0.00021 1.94725 A22 1.95953 0.00000 -0.00003 -0.00005 -0.00008 1.95945 A23 1.95904 0.00000 0.00019 0.00005 0.00025 1.95929 A24 1.81662 0.00001 -0.00009 0.00004 -0.00005 1.81657 A25 1.83724 -0.00002 0.00001 -0.00005 -0.00004 1.83719 A26 1.94704 0.00000 0.00001 0.00008 0.00010 1.94714 A27 1.94766 0.00000 -0.00007 -0.00005 -0.00011 1.94754 A28 1.95922 0.00001 0.00006 0.00001 0.00008 1.95930 A29 1.95967 0.00000 -0.00003 -0.00007 -0.00010 1.95957 A30 1.81641 0.00000 0.00000 0.00008 0.00008 1.81649 A31 1.72151 0.00001 -0.00008 0.00006 -0.00002 1.72149 A32 1.90845 0.00000 0.00019 0.00000 0.00019 1.90864 A33 1.90894 -0.00001 -0.00014 -0.00003 -0.00017 1.90877 A34 1.90904 -0.00001 -0.00001 -0.00012 -0.00013 1.90891 A35 1.90858 0.00000 -0.00001 0.00003 0.00002 1.90860 A36 2.07440 0.00002 0.00003 0.00007 0.00010 2.07449 D1 0.00030 0.00000 -0.00009 -0.00006 -0.00015 0.00014 D2 -3.14097 0.00000 -0.00018 -0.00013 -0.00032 -3.14129 D3 -3.14088 0.00000 -0.00026 -0.00013 -0.00038 -3.14126 D4 0.00104 0.00000 -0.00035 -0.00020 -0.00055 0.00049 D5 -0.00019 0.00000 0.00004 0.00003 0.00007 -0.00013 D6 3.14139 0.00000 -0.00001 0.00009 0.00008 3.14147 D7 3.14094 0.00000 0.00022 0.00010 0.00032 3.14126 D8 -0.00066 0.00000 0.00017 0.00016 0.00033 -0.00033 D9 -0.00057 0.00000 0.00002 0.00023 0.00025 -0.00032 D10 -2.13067 0.00000 0.00018 0.00035 0.00053 -2.13014 D11 2.12841 0.00000 0.00039 0.00032 0.00071 2.12912 D12 3.14146 0.00000 -0.00015 0.00016 0.00001 3.14147 D13 1.01136 0.00000 0.00000 0.00028 0.00029 1.01165 D14 -1.01275 0.00000 0.00022 0.00026 0.00047 -1.01228 D15 -0.00016 0.00000 0.00007 0.00004 0.00012 -0.00005 D16 3.14148 0.00000 0.00011 -0.00003 0.00008 3.14156 D17 3.14107 0.00000 0.00018 0.00012 0.00030 3.14137 D18 -0.00047 0.00000 0.00021 0.00005 0.00026 -0.00021 D19 -0.00095 0.00000 0.00049 0.00006 0.00055 -0.00040 D20 2.12837 0.00000 0.00058 0.00009 0.00067 2.12904 D21 -2.13117 0.00001 0.00055 0.00021 0.00076 -2.13041 D22 3.14099 0.00000 0.00039 -0.00002 0.00038 3.14136 D23 -1.01288 0.00000 0.00049 0.00001 0.00050 -1.01238 D24 1.01077 0.00001 0.00046 0.00013 0.00059 1.01136 D25 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00006 D26 3.14155 0.00000 -0.00002 0.00000 -0.00002 3.14153 D27 3.14147 0.00000 -0.00003 0.00008 0.00004 3.14151 D28 -0.00009 0.00000 -0.00005 0.00007 0.00002 -0.00008 D29 0.00017 0.00000 -0.00005 -0.00004 -0.00009 0.00008 D30 -3.14146 0.00000 -0.00005 -0.00003 -0.00008 -3.14154 D31 -3.14145 0.00000 -0.00004 -0.00003 -0.00006 -3.14151 D32 0.00011 0.00000 -0.00004 -0.00002 -0.00005 0.00005 D33 -0.00004 0.00000 0.00004 0.00002 0.00005 0.00002 D34 3.14156 0.00000 0.00008 -0.00004 0.00004 -3.14158 D35 3.14159 0.00000 0.00003 0.00001 0.00004 -3.14155 D36 0.00001 0.00000 0.00008 -0.00005 0.00003 0.00004 D37 -0.00001 0.00000 0.00024 -0.00017 0.00007 0.00006 D38 1.99219 -0.00001 0.00026 -0.00028 -0.00002 1.99217 D39 -1.99187 0.00001 0.00033 -0.00022 0.00012 -1.99175 D40 2.12260 -0.00001 -0.00010 -0.00033 -0.00042 2.12218 D41 -2.16839 -0.00002 -0.00008 -0.00044 -0.00051 -2.16890 D42 0.13075 -0.00001 0.00000 -0.00037 -0.00038 0.13037 D43 -2.12119 0.00000 -0.00009 -0.00027 -0.00037 -2.12156 D44 -0.12899 -0.00002 -0.00008 -0.00038 -0.00046 -0.12945 D45 2.17014 0.00000 0.00000 -0.00032 -0.00032 2.16982 D46 0.00052 0.00000 -0.00041 0.00007 -0.00034 0.00018 D47 -1.99122 0.00000 -0.00059 0.00009 -0.00050 -1.99172 D48 1.99266 -0.00001 -0.00061 0.00007 -0.00054 1.99212 D49 -2.12089 0.00000 -0.00048 0.00000 -0.00048 -2.12137 D50 2.17055 0.00000 -0.00065 0.00002 -0.00063 2.16992 D51 -0.12876 -0.00001 -0.00067 0.00000 -0.00067 -0.12943 D52 2.12295 -0.00001 -0.00050 -0.00006 -0.00057 2.12238 D53 0.13121 -0.00001 -0.00068 -0.00005 -0.00072 0.13048 D54 -2.16811 -0.00002 -0.00070 -0.00007 -0.00076 -2.16887 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-6.319716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.7798 -DE/DX = -0.0001 ! ! R14 R(7,18) 1.1098 -DE/DX = 0.0 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,13) 1.7793 -DE/DX = 0.0001 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4464 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1289 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4223 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1319 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4215 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4467 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4016 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4186 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1798 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4673 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5313 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0015 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4676 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0013 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5312 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4028 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4171 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1801 -DE/DX = 0.0 ! ! A19 A(1,7,13) 105.2548 -DE/DX = 0.0 ! ! A20 A(1,7,18) 111.6111 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5572 -DE/DX = 0.0 ! ! A22 A(13,7,18) 112.2727 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2446 -DE/DX = 0.0 ! ! A24 A(18,7,19) 104.0844 -DE/DX = 0.0 ! ! A25 A(2,8,13) 105.2659 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.5574 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5926 -DE/DX = 0.0 ! ! A28 A(13,8,16) 112.2551 -DE/DX = 0.0 ! ! A29 A(13,8,17) 112.2808 -DE/DX = 0.0 ! ! A30 A(16,8,17) 104.0726 -DE/DX = 0.0 ! ! A31 A(7,13,8) 98.6355 -DE/DX = 0.0 ! ! A32 A(7,13,14) 109.3463 -DE/DX = 0.0 ! ! A33 A(7,13,15) 109.3742 -DE/DX = 0.0 ! ! A34 A(8,13,14) 109.3797 -DE/DX = 0.0 ! ! A35 A(8,13,15) 109.3538 -DE/DX = 0.0 ! ! A36 A(14,13,15) 118.8542 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0169 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9643 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9592 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0596 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.011 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9884 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9628 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0378 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -0.0325 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -122.0786 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 121.9487 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 179.9926 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 57.9465 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -58.0262 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0093 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9938 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9701 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0268 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -0.0545 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 121.9466 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -122.107 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 179.9652 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -58.0336 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 57.9128 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0039 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9977 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9929 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0054 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0098 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9922 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9919 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0061 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0022 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0016 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0002 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -0.0006 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 114.1439 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -114.1255 -DE/DX = 0.0 ! ! D40 D(18,7,13,8) 121.6161 -DE/DX = 0.0 ! ! D41 D(18,7,13,14) -124.2393 -DE/DX = 0.0 ! ! D42 D(18,7,13,15) 7.4913 -DE/DX = 0.0 ! ! D43 D(19,7,13,8) -121.5354 -DE/DX = 0.0 ! ! D44 D(19,7,13,14) -7.3908 -DE/DX = 0.0 ! ! D45 D(19,7,13,15) 124.3398 -DE/DX = 0.0 ! ! D46 D(2,8,13,7) 0.03 -DE/DX = 0.0 ! ! D47 D(2,8,13,14) -114.0884 -DE/DX = 0.0 ! ! D48 D(2,8,13,15) 114.1708 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -121.5182 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) 124.3634 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) -7.3774 -DE/DX = 0.0 ! ! D52 D(17,8,13,7) 121.6358 -DE/DX = 0.0 ! ! D53 D(17,8,13,14) 7.5175 -DE/DX = 0.0 ! ! D54 D(17,8,13,15) -124.2233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789344 -0.657600 0.023986 2 6 0 -3.370058 -0.654395 0.022462 3 6 0 -2.673472 0.551737 -0.006068 4 6 0 -3.387313 1.758595 -0.033374 5 6 0 -4.783015 1.755454 -0.032154 6 6 0 -5.491372 0.545405 -0.003399 7 6 0 -5.426117 -2.004827 0.056669 8 6 0 -2.727136 -1.998821 0.052372 9 1 0 -1.585069 0.559643 -0.007261 10 1 0 -2.844723 2.703016 -0.055674 11 1 0 -5.329886 2.697424 -0.053603 12 1 0 -6.579802 0.548415 -0.002549 13 16 0 -4.073702 -3.161521 0.081818 14 8 0 -4.070564 -3.867697 1.344157 15 8 0 -4.073554 -3.926349 -1.145864 16 1 0 -2.059287 -2.151059 -0.821077 17 1 0 -2.055177 -2.110841 0.928660 18 1 0 -6.097094 -2.161020 -0.813463 19 1 0 -6.093382 -2.119318 0.936294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437276 1.393126 0.000000 4 C 2.794098 2.413697 1.402433 0.000000 5 C 2.413715 2.794065 2.428947 1.395706 0.000000 6 C 1.393132 2.437245 2.817908 2.428949 1.402431 7 C 1.490492 2.460125 3.757261 4.281141 3.815911 8 C 2.460159 1.490545 2.551792 3.815935 4.281163 9 H 3.427832 2.158924 1.088432 2.164774 3.414299 10 H 3.883509 3.399160 2.158654 1.089418 2.157638 11 H 3.399175 3.883478 3.415079 2.157637 1.089420 12 H 2.158916 3.427804 3.906333 3.414304 2.164778 13 S 2.604824 2.604673 3.969466 4.969099 4.969181 14 O 3.544604 3.544417 4.827667 5.832631 5.832807 15 O 3.544802 3.544795 4.828314 5.833279 5.833229 16 H 3.224557 2.160945 2.889043 4.203513 4.827208 17 H 3.225835 2.161328 2.888828 4.203883 4.828302 18 H 2.161435 3.225743 4.442085 4.828543 4.204285 19 H 2.160888 3.224528 4.440537 4.827139 4.203428 6 7 8 9 10 6 C 0.000000 7 C 2.551774 0.000000 8 C 3.757286 2.698991 0.000000 9 H 3.906331 4.618900 2.802429 0.000000 10 H 3.415079 5.370288 4.704548 2.486588 0.000000 11 H 2.158652 4.704527 5.370312 4.312297 2.485170 12 H 1.088435 2.802417 4.618925 4.994748 4.312302 13 S 3.969680 1.779776 1.779320 4.477532 5.993504 14 O 4.828051 2.639211 2.639357 5.254080 6.829091 15 O 4.828252 2.639651 2.638934 5.254816 6.829862 16 H 4.440578 3.482438 1.110006 2.869683 4.976424 17 H 4.442051 3.483510 1.109936 2.868525 4.976496 18 H 2.889263 1.109835 3.483187 5.330134 5.900085 19 H 2.888977 1.109996 3.482449 5.328415 5.898533 11 12 13 14 15 11 H 0.000000 12 H 2.486591 0.000000 13 S 5.993628 4.477866 0.000000 14 O 6.829380 5.254706 1.446441 0.000000 15 O 6.829770 5.254708 1.446432 2.490713 0.000000 16 H 5.898612 5.328434 2.427782 3.417649 2.704517 17 H 5.899828 5.330200 2.428067 2.705728 3.416659 18 H 4.976994 2.869081 2.428301 3.416854 2.705843 19 H 4.976326 2.869639 2.428050 2.704621 3.417667 16 17 18 19 16 H 0.000000 17 H 1.750204 0.000000 18 H 4.037827 4.401658 0.000000 19 H 4.400374 4.038221 1.750257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698750 0.709718 -0.000268 2 6 0 0.698671 -0.709574 -0.000040 3 6 0 1.903509 -1.408978 0.000363 4 6 0 3.112341 -0.697961 0.000341 5 6 0 3.112436 0.697745 -0.000162 6 6 0 1.903705 1.408930 -0.000445 7 6 0 -0.647379 1.349641 0.000263 8 6 0 -0.647586 -1.349350 -0.000704 9 1 0 1.908895 -2.497397 0.000640 10 1 0 4.055754 -1.242759 0.000693 11 1 0 4.055926 1.242411 -0.000303 12 1 0 1.909239 2.497351 -0.000811 13 16 0 -1.807505 -0.000067 0.000053 14 8 0 -2.542903 -0.000014 1.245598 15 8 0 -2.543522 0.000035 -1.245115 16 1 0 -0.780995 -2.017925 -0.876674 17 1 0 -0.781562 -2.019965 0.873529 18 1 0 -0.781690 2.019901 -0.874063 19 1 0 -0.780772 2.018255 0.876194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276182 0.6758066 0.5999580 ********************************************************************** 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 -- -1.17792 -1.11935 -1.04468 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91463 -0.89283 -0.79310 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07692 0.09669 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13355 0.13876 0.14557 Alpha virt. eigenvalues -- 0.15940 0.16284 0.16477 0.16960 0.17226 Alpha virt. eigenvalues -- 0.17724 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04468 -1.03176 -0.99817 1 1 C 1S 0.19722 0.37299 -0.00015 -0.23056 -0.28964 2 1PX -0.06145 0.09868 0.00010 0.17684 -0.02736 3 1PY -0.04081 -0.06813 -0.00005 0.04607 -0.20377 4 1PZ 0.00003 0.00003 -0.01280 -0.00004 -0.00002 5 2 C 1S 0.19726 0.37301 0.00001 -0.23074 0.28933 6 1PX -0.06148 0.09870 0.00006 0.17687 0.02744 7 1PY 0.04078 0.06810 -0.00008 -0.04597 -0.20387 8 1PZ -0.00002 -0.00001 -0.01281 0.00007 -0.00001 9 3 C 1S 0.06677 0.33437 0.00014 0.13756 0.38406 10 1PX -0.03216 -0.01609 0.00003 0.14984 -0.05673 11 1PY 0.02939 0.13000 0.00003 0.04885 0.00718 12 1PZ -0.00001 -0.00004 -0.00267 0.00001 -0.00003 13 4 C 1S 0.03568 0.31602 0.00018 0.35826 0.15505 14 1PX -0.02233 -0.11102 -0.00003 -0.02773 -0.07833 15 1PY 0.00805 0.06033 0.00002 0.07523 -0.11335 16 1PZ -0.00001 -0.00004 -0.00056 -0.00003 0.00002 17 5 C 1S 0.03568 0.31601 0.00014 0.35831 -0.15478 18 1PX -0.02233 -0.11102 -0.00001 -0.02777 0.07833 19 1PY -0.00805 -0.06032 -0.00005 -0.07519 -0.11341 20 1PZ 0.00000 0.00002 -0.00056 0.00003 0.00003 21 6 C 1S 0.06675 0.33435 0.00001 0.13772 -0.38401 22 1PX -0.03215 -0.01610 0.00008 0.14979 0.05687 23 1PY -0.02939 -0.12999 -0.00003 -0.04887 0.00718 24 1PZ 0.00001 0.00004 -0.00267 0.00002 -0.00002 25 7 C 1S 0.24844 0.08749 -0.00030 -0.28024 -0.30520 26 1PX -0.03783 0.09859 -0.00002 -0.07432 -0.07725 27 1PY -0.10558 -0.02281 0.00004 0.06472 -0.02093 28 1PZ 0.00000 -0.00001 -0.05003 0.00003 0.00001 29 8 C 1S 0.24865 0.08748 0.00010 -0.28053 0.30504 30 1PX -0.03789 0.09862 -0.00004 -0.07437 0.07716 31 1PY 0.10562 0.02278 -0.00001 -0.06470 -0.02102 32 1PZ 0.00004 0.00001 -0.05007 0.00001 0.00002 33 9 H 1S 0.01992 0.09571 0.00005 0.03823 0.17243 34 10 H 1S 0.00703 0.08880 0.00006 0.13348 0.06554 35 11 H 1S 0.00703 0.08880 0.00005 0.13350 -0.06543 36 12 H 1S 0.01991 0.09570 -0.00001 0.03830 -0.17241 37 13 S 1S 0.62025 -0.17508 0.00000 0.05202 0.00000 38 1PX -0.05329 0.13036 -0.00020 -0.25447 -0.00002 39 1PY -0.00006 0.00000 -0.00008 0.00010 -0.12056 40 1PZ 0.00001 0.00000 -0.45511 0.00023 0.00012 41 1D 0 0.04020 -0.02979 -0.00003 0.04989 0.00000 42 1D+1 0.00002 -0.00002 0.09998 -0.00002 -0.00005 43 1D-1 0.00001 0.00000 -0.00001 -0.00001 0.00000 44 1D+2 0.01768 -0.00610 0.00003 0.01160 0.00000 45 1D-2 -0.00002 0.00000 -0.00002 0.00002 -0.01982 46 14 O 1S 0.32664 -0.17530 -0.58712 0.25014 0.00021 47 1PX 0.12035 -0.03552 -0.13607 0.01081 0.00003 48 1PY -0.00002 0.00001 -0.00001 0.00001 -0.02788 49 1PZ -0.20524 0.09349 0.15668 -0.09967 -0.00006 50 15 O 1S 0.32665 -0.17537 0.58728 0.24969 -0.00021 51 1PX 0.12046 -0.03558 0.13615 0.01076 -0.00004 52 1PY -0.00003 0.00001 -0.00004 0.00002 -0.02788 53 1PZ 0.20519 -0.09349 0.15667 0.09955 -0.00005 54 16 H 1S 0.08553 0.02943 0.02114 -0.09930 0.13852 55 17 H 1S 0.08549 0.02941 -0.02099 -0.09923 0.13855 56 18 H 1S 0.08543 0.02940 0.02092 -0.09913 -0.13859 57 19 H 1S 0.08547 0.02944 -0.02119 -0.09915 -0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89283 -0.79310 -0.76059 -0.72277 1 1 C 1S -0.05288 -0.22480 -0.20008 -0.24561 -0.06347 2 1PX 0.17176 -0.19168 0.07534 -0.09802 0.11076 3 1PY -0.03505 0.05683 0.31939 -0.15733 -0.09857 4 1PZ -0.00009 0.00002 -0.00004 0.00008 -0.00004 5 2 C 1S 0.05227 -0.22506 -0.20025 0.24556 -0.06327 6 1PX -0.17203 -0.19135 0.07531 0.09783 0.11091 7 1PY -0.03520 -0.05664 -0.31930 -0.15758 0.09845 8 1PZ -0.00012 -0.00005 0.00005 0.00009 0.00009 9 3 C 1S -0.29578 -0.16053 0.30733 0.07730 0.08789 10 1PX -0.13178 0.17547 0.02069 -0.32333 0.06172 11 1PY -0.00997 -0.02236 -0.18923 0.00582 0.02922 12 1PZ -0.00004 0.00003 0.00004 -0.00005 0.00003 13 4 C 1S -0.24077 0.32298 -0.09263 -0.28159 -0.06374 14 1PX 0.06932 0.14480 -0.11904 -0.05301 -0.14108 15 1PY 0.16989 0.12231 -0.19276 0.18934 -0.07420 16 1PZ -0.00005 -0.00002 0.00004 -0.00007 0.00001 17 5 C 1S 0.24149 0.32247 -0.09275 0.28166 -0.06351 18 1PX -0.06905 0.14490 -0.11902 0.05315 -0.14099 19 1PY 0.16966 -0.12268 0.19269 0.18934 0.07437 20 1PZ -0.00007 0.00006 -0.00007 -0.00006 -0.00004 21 6 C 1S 0.29554 -0.16103 0.30735 -0.07729 0.08776 22 1PX 0.13218 0.17512 0.02056 0.32334 0.06198 23 1PY -0.00994 0.02235 0.18922 0.00591 -0.02922 24 1PZ -0.00002 0.00001 -0.00004 0.00002 -0.00002 25 7 C 1S -0.38404 0.24509 0.16190 0.17567 -0.14966 26 1PX 0.02034 -0.09925 -0.06432 -0.20991 -0.18815 27 1PY -0.02815 -0.01697 0.16503 0.04859 -0.22155 28 1PZ -0.00005 0.00003 0.00003 0.00010 -0.00006 29 8 C 1S 0.38442 0.24428 0.16186 -0.17540 -0.14985 30 1PX -0.02060 -0.09931 -0.06444 0.21007 -0.18812 31 1PY -0.02818 0.01709 -0.16505 0.04837 0.22183 32 1PZ -0.00004 -0.00004 -0.00005 0.00012 0.00014 33 9 H 1S -0.12769 -0.05754 0.25066 0.02969 0.02043 34 10 H 1S -0.12151 0.18168 -0.04457 -0.21184 -0.08181 35 11 H 1S 0.12189 0.18141 -0.04466 0.21193 -0.08162 36 12 H 1S 0.12762 -0.05775 0.25066 -0.02960 0.02038 37 13 S 1S 0.00012 0.12759 0.02472 -0.00013 0.39208 38 1PX 0.00024 0.20992 0.00847 -0.00005 0.12895 39 1PY -0.20757 0.00016 -0.00005 0.21005 0.00005 40 1PZ 0.00004 -0.00005 -0.00001 0.00003 -0.00003 41 1D 0 -0.00005 -0.04120 -0.00724 0.00001 -0.01805 42 1D+1 -0.00004 -0.00002 0.00000 0.00003 -0.00001 43 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0.65773 39 1PY 0.00000 0.00000 0.00000 0.67442 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.63876 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.12832 42 1D+1 0.00000 0.09427 43 1D-1 0.00000 0.00000 0.05866 44 1D+2 0.00000 0.00000 0.00000 0.01415 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.07361 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87845 47 1PX 0.00000 1.72644 48 1PY 0.00000 0.00000 1.83951 49 1PZ 0.00000 0.00000 0.00000 1.47978 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87845 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72624 52 1PY 0.00000 1.83950 53 1PZ 0.00000 0.00000 1.47998 54 16 H 1S 0.00000 0.00000 0.00000 0.77282 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77286 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77293 57 19 H 1S 0.00000 0.77288 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92102 3 1PY 0.94867 4 1PZ 1.00436 5 2 C 1S 1.08286 6 1PX 0.92094 7 1PY 0.94870 8 1PZ 1.00446 9 3 C 1S 1.10634 10 1PX 0.97273 11 1PY 1.07362 12 1PZ 1.01699 13 4 C 1S 1.10574 14 1PX 1.03957 15 1PY 0.99565 16 1PZ 0.99626 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99623 21 6 C 1S 1.10635 22 1PX 0.97273 23 1PY 1.07363 24 1PZ 1.01699 25 7 C 1S 1.14666 26 1PX 1.15813 27 1PY 1.23313 28 1PZ 1.25913 29 8 C 1S 1.14665 30 1PX 1.15819 31 1PY 1.23313 32 1PZ 1.25922 33 9 H 1S 0.84248 34 10 H 1S 0.84885 35 11 H 1S 0.84886 36 12 H 1S 0.84247 37 13 S 1S 1.21567 38 1PX 0.65773 39 1PY 0.67442 40 1PZ 0.63876 41 1D 0 0.12832 42 1D+1 0.09427 43 1D-1 0.05866 44 1D+2 0.01415 45 1D-2 0.07361 46 14 O 1S 1.87845 47 1PX 1.72644 48 1PY 1.83951 49 1PZ 1.47978 50 15 O 1S 1.87845 51 1PX 1.72624 52 1PY 1.83950 53 1PZ 1.47998 54 16 H 1S 0.77282 55 17 H 1S 0.77286 56 18 H 1S 0.77293 57 19 H 1S 0.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956908 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956955 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137222 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137194 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169689 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797053 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842470 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.555601 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924181 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924174 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772824 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772933 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772883 Mulliken charges: 1 1 C 0.043092 2 C 0.043045 3 C -0.169677 4 C -0.137222 5 C -0.137194 6 C -0.169689 7 C -0.797053 8 C -0.797188 9 H 0.157521 10 H 0.151145 11 H 0.151143 12 H 0.157530 13 S 2.444399 14 O -0.924181 15 O -0.924174 16 H 0.227176 17 H 0.227142 18 H 0.227067 19 H 0.227117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043092 2 C 0.043045 3 C -0.012156 4 C 0.013923 5 C 0.013950 6 C -0.012159 7 C -0.342869 8 C -0.342869 13 S 2.444399 14 O -0.924181 15 O -0.924174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5826 Y= -0.0022 Z= -0.0010 Tot= 5.5826 N-N= 3.409512971040D+02 E-N=-6.097447136844D+02 KE=-3.445626676611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177925 -1.007947 2 O -1.119349 -1.081521 3 O -1.044683 -0.846528 4 O -1.031760 -0.986001 5 O -0.998166 -1.003179 6 O -0.914627 -0.917600 7 O -0.892827 -0.861540 8 O -0.793097 -0.778417 9 O -0.760594 -0.732026 10 O -0.722773 -0.650952 11 O -0.645352 -0.624183 12 O -0.598441 -0.585358 13 O -0.595728 -0.562557 14 O -0.595343 -0.506923 15 O -0.555592 -0.499034 16 O -0.548543 -0.543553 17 O -0.539021 -0.473675 18 O -0.534135 -0.487105 19 O -0.523552 -0.436737 20 O -0.522521 -0.393913 21 O -0.480343 -0.458388 22 O -0.476077 -0.442099 23 O -0.459285 -0.434132 24 O -0.433023 -0.302710 25 O -0.428157 -0.264085 26 O -0.421118 -0.258101 27 O -0.406541 -0.303787 28 O -0.372861 -0.395687 29 O -0.361017 -0.390393 30 V -0.007548 -0.287259 31 V -0.007470 -0.285223 32 V 0.024085 -0.191595 33 V 0.076915 -0.243510 34 V 0.096687 -0.192243 35 V 0.107082 -0.157829 36 V 0.122461 -0.172100 37 V 0.133554 -0.123956 38 V 0.138759 -0.114743 39 V 0.145572 -0.223771 40 V 0.159398 -0.193434 41 V 0.162835 -0.175397 42 V 0.164775 -0.183680 43 V 0.169604 -0.270388 44 V 0.172264 -0.200714 45 V 0.177242 -0.212117 46 V 0.187929 -0.248193 47 V 0.197847 -0.259592 48 V 0.204110 -0.266036 49 V 0.206689 -0.257921 50 V 0.209462 -0.234418 51 V 0.211513 -0.228983 52 V 0.214947 -0.200650 53 V 0.322213 -0.117596 54 V 0.327300 -0.116750 55 V 0.329599 -0.111689 56 V 0.345348 -0.076479 57 V 0.362050 -0.039379 Total kinetic energy from orbitals=-3.445626676611D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|14-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-4.7893442041,-0.6576004 229,0.0239860787|C,-3.3700575189,-0.6543951231,0.0224623338|C,-2.67347 2041,0.5517370247,-0.0060682447|C,-3.3873125979,1.7585946024,-0.033373 8824|C,-4.7830146533,1.7554536403,-0.0321542042|C,-5.491372042,0.54540 53861,-0.0033994365|C,-5.4261172876,-2.0048265346,0.056668672|C,-2.727 1360508,-1.998821051,0.0523720875|H,-1.5850692775,0.5596426593,-0.0072 613052|H,-2.8447226653,2.7030157266,-0.0556739514|H,-5.3298855097,2.69 74235436,-0.0536033938|H,-6.579802286,0.5484152169,-0.0025487754|S,-4. 0737020578,-3.1615214449,0.0818183097|O,-4.0705643479,-3.8676970429,1. 3441566846|O,-4.0735540653,-3.9263485413,-1.1458640567|H,-2.0592865073 ,-2.1510591489,-0.8210771526|H,-2.0551772504,-2.1108414513,0.928659627 2|H,-6.0970937012,-2.1610200986,-0.8134625531|H,-6.0933822459,-2.11931 75803,0.9362941226||Version=EM64W-G09RevD.01|State=1-A|HF=-0.101645|RM SD=8.498e-009|RMSF=3.436e-005|Dipole=-0.0042796,2.1957645,-0.051577|PG =C01 [X(C8H8O2S1)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 9 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:44:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7893442041,-0.6576004229,0.0239860787 C,0,-3.3700575189,-0.6543951231,0.0224623338 C,0,-2.673472041,0.5517370247,-0.0060682447 C,0,-3.3873125979,1.7585946024,-0.0333738824 C,0,-4.7830146533,1.7554536403,-0.0321542042 C,0,-5.491372042,0.5454053861,-0.0033994365 C,0,-5.4261172876,-2.0048265346,0.056668672 C,0,-2.7271360508,-1.998821051,0.0523720875 H,0,-1.5850692775,0.5596426593,-0.0072613052 H,0,-2.8447226653,2.7030157266,-0.0556739514 H,0,-5.3298855097,2.6974235436,-0.0536033938 H,0,-6.579802286,0.5484152169,-0.0025487754 S,0,-4.0737020578,-3.1615214449,0.0818183097 O,0,-4.0705643479,-3.8676970429,1.3441566846 O,0,-4.0735540653,-3.9263485413,-1.1458640567 H,0,-2.0592865073,-2.1510591489,-0.8210771526 H,0,-2.0551772504,-2.1108414513,0.9286596272 H,0,-6.0970937012,-2.1610200986,-0.8134625531 H,0,-6.0933822459,-2.1193175803,0.9362941226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.7798 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.1098 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.7793 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1289 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4223 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4487 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1319 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4215 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4467 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4016 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4186 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1798 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4673 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5313 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0015 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4676 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0013 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5312 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4028 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4171 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1801 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 105.2548 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 111.6111 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5572 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 112.2727 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 112.2446 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 104.0844 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 105.2659 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 111.5574 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 111.5926 calculate D2E/DX2 analytically ! ! A28 A(13,8,16) 112.2551 calculate D2E/DX2 analytically ! ! A29 A(13,8,17) 112.2808 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 104.0726 calculate D2E/DX2 analytically ! ! A31 A(7,13,8) 98.6355 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 109.3463 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 109.3742 calculate D2E/DX2 analytically ! ! A34 A(8,13,14) 109.3797 calculate D2E/DX2 analytically ! ! A35 A(8,13,15) 109.3538 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 118.8542 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0169 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9643 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9592 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0596 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.011 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9884 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9628 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0378 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -0.0325 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -122.0786 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 121.9487 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 179.9926 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) 57.9465 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -58.0262 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0093 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9938 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9701 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0268 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -0.0545 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 121.9466 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -122.107 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) 179.9652 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -58.0336 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 57.9128 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0039 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9977 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9929 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0054 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0098 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9922 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9919 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0061 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0022 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9984 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) -0.0006 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) 114.1439 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) -114.1255 calculate D2E/DX2 analytically ! ! D40 D(18,7,13,8) 121.6161 calculate D2E/DX2 analytically ! ! D41 D(18,7,13,14) -124.2393 calculate D2E/DX2 analytically ! ! D42 D(18,7,13,15) 7.4913 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,8) -121.5354 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,14) -7.3908 calculate D2E/DX2 analytically ! ! D45 D(19,7,13,15) 124.3398 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,7) 0.03 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,14) -114.0884 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,15) 114.1708 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -121.5182 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) 124.3634 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) -7.3774 calculate D2E/DX2 analytically ! ! D52 D(17,8,13,7) 121.6358 calculate D2E/DX2 analytically ! ! D53 D(17,8,13,14) 7.5175 calculate D2E/DX2 analytically ! ! D54 D(17,8,13,15) -124.2233 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 -4.789344 -0.657600 0.023986 2 6 0 -3.370058 -0.654395 0.022462 3 6 0 -2.673472 0.551737 -0.006068 4 6 0 -3.387313 1.758595 -0.033374 5 6 0 -4.783015 1.755454 -0.032154 6 6 0 -5.491372 0.545405 -0.003399 7 6 0 -5.426117 -2.004827 0.056669 8 6 0 -2.727136 -1.998821 0.052372 9 1 0 -1.585069 0.559643 -0.007261 10 1 0 -2.844723 2.703016 -0.055674 11 1 0 -5.329886 2.697424 -0.053603 12 1 0 -6.579802 0.548415 -0.002549 13 16 0 -4.073702 -3.161521 0.081818 14 8 0 -4.070564 -3.867697 1.344157 15 8 0 -4.073554 -3.926349 -1.145864 16 1 0 -2.059287 -2.151059 -0.821077 17 1 0 -2.055177 -2.110841 0.928660 18 1 0 -6.097094 -2.161020 -0.813463 19 1 0 -6.093382 -2.119318 0.936294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437276 1.393126 0.000000 4 C 2.794098 2.413697 1.402433 0.000000 5 C 2.413715 2.794065 2.428947 1.395706 0.000000 6 C 1.393132 2.437245 2.817908 2.428949 1.402431 7 C 1.490492 2.460125 3.757261 4.281141 3.815911 8 C 2.460159 1.490545 2.551792 3.815935 4.281163 9 H 3.427832 2.158924 1.088432 2.164774 3.414299 10 H 3.883509 3.399160 2.158654 1.089418 2.157638 11 H 3.399175 3.883478 3.415079 2.157637 1.089420 12 H 2.158916 3.427804 3.906333 3.414304 2.164778 13 S 2.604824 2.604673 3.969466 4.969099 4.969181 14 O 3.544604 3.544417 4.827667 5.832631 5.832807 15 O 3.544802 3.544795 4.828314 5.833279 5.833229 16 H 3.224557 2.160945 2.889043 4.203513 4.827208 17 H 3.225835 2.161328 2.888828 4.203883 4.828302 18 H 2.161435 3.225743 4.442085 4.828543 4.204285 19 H 2.160888 3.224528 4.440537 4.827139 4.203428 6 7 8 9 10 6 C 0.000000 7 C 2.551774 0.000000 8 C 3.757286 2.698991 0.000000 9 H 3.906331 4.618900 2.802429 0.000000 10 H 3.415079 5.370288 4.704548 2.486588 0.000000 11 H 2.158652 4.704527 5.370312 4.312297 2.485170 12 H 1.088435 2.802417 4.618925 4.994748 4.312302 13 S 3.969680 1.779776 1.779320 4.477532 5.993504 14 O 4.828051 2.639211 2.639357 5.254080 6.829091 15 O 4.828252 2.639651 2.638934 5.254816 6.829862 16 H 4.440578 3.482438 1.110006 2.869683 4.976424 17 H 4.442051 3.483510 1.109936 2.868525 4.976496 18 H 2.889263 1.109835 3.483187 5.330134 5.900085 19 H 2.888977 1.109996 3.482449 5.328415 5.898533 11 12 13 14 15 11 H 0.000000 12 H 2.486591 0.000000 13 S 5.993628 4.477866 0.000000 14 O 6.829380 5.254706 1.446441 0.000000 15 O 6.829770 5.254708 1.446432 2.490713 0.000000 16 H 5.898612 5.328434 2.427782 3.417649 2.704517 17 H 5.899828 5.330200 2.428067 2.705728 3.416659 18 H 4.976994 2.869081 2.428301 3.416854 2.705843 19 H 4.976326 2.869639 2.428050 2.704621 3.417667 16 17 18 19 16 H 0.000000 17 H 1.750204 0.000000 18 H 4.037827 4.401658 0.000000 19 H 4.400374 4.038221 1.750257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698750 0.709718 -0.000268 2 6 0 0.698671 -0.709574 -0.000040 3 6 0 1.903509 -1.408978 0.000363 4 6 0 3.112341 -0.697961 0.000341 5 6 0 3.112436 0.697745 -0.000162 6 6 0 1.903705 1.408930 -0.000445 7 6 0 -0.647379 1.349641 0.000263 8 6 0 -0.647586 -1.349350 -0.000704 9 1 0 1.908895 -2.497397 0.000640 10 1 0 4.055754 -1.242759 0.000693 11 1 0 4.055926 1.242411 -0.000303 12 1 0 1.909239 2.497351 -0.000811 13 16 0 -1.807505 -0.000067 0.000053 14 8 0 -2.542903 -0.000014 1.245598 15 8 0 -2.543522 0.000035 -1.245115 16 1 0 -0.780995 -2.017925 -0.876674 17 1 0 -0.781562 -2.019965 0.873529 18 1 0 -0.781690 2.019901 -0.874063 19 1 0 -0.780772 2.018255 0.876194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276182 0.6758066 0.5999580 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320446167057 1.341171882299 -0.000506293487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.320297778565 -1.340899603500 -0.000075514898 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 3.597110645272 -2.662582451762 0.000685635270 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 5.881471871700 -1.318955815310 0.000644354323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.881650987950 1.318546341207 -0.000305388996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.597481924292 2.662492418496 -0.000841704779 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223369621487 2.550451666585 0.000497693808 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 C8 Shell 8 SP 6 bf 29 - 32 -1.223759983853 -2.549902455023 -0.001330007617 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 H9 Shell 9 S 6 bf 33 - 33 3.607289580324 -4.719395834891 0.001209460051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.664264273095 -2.348473296068 0.001309253998 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 H11 Shell 11 S 6 bf 35 - 35 7.664588716015 2.347817006836 -0.000572968508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607939770182 4.719309284733 -0.001531843989 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.415689680100 -0.000126078736 0.000100028215 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 O14 Shell 14 SP 6 bf 46 - 49 -4.805390705246 -0.000025747399 2.353838406122 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 O15 Shell 15 SP 6 bf 50 - 53 -4.806559065343 0.000066623042 -2.352927265508 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 H16 Shell 16 S 6 bf 54 - 54 -1.475866584838 -3.813325531836 -1.656672847875 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 H17 Shell 17 S 6 bf 55 - 55 -1.476937410243 -3.817181371449 1.650730485272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.477179553335 3.817059320353 -1.651739583410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.475444361866 3.813948779016 1.655765826366 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9512971040 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_Cheprod_pm6opt_vhp115.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) = -0.101645032300 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17792 -1.11935 -1.04468 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91463 -0.89283 -0.79310 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07692 0.09669 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13355 0.13876 0.14557 Alpha virt. eigenvalues -- 0.15940 0.16284 0.16477 0.16960 0.17226 Alpha virt. eigenvalues -- 0.17724 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04468 -1.03176 -0.99817 1 1 C 1S 0.19722 0.37299 -0.00015 -0.23056 -0.28964 2 1PX -0.06145 0.09868 0.00010 0.17684 -0.02736 3 1PY -0.04081 -0.06813 -0.00005 0.04607 -0.20377 4 1PZ 0.00003 0.00003 -0.01280 -0.00004 -0.00002 5 2 C 1S 0.19726 0.37301 0.00001 -0.23074 0.28933 6 1PX -0.06148 0.09870 0.00006 0.17687 0.02744 7 1PY 0.04078 0.06810 -0.00008 -0.04597 -0.20387 8 1PZ -0.00002 -0.00001 -0.01281 0.00007 -0.00001 9 3 C 1S 0.06677 0.33437 0.00014 0.13756 0.38406 10 1PX -0.03216 -0.01609 0.00003 0.14984 -0.05673 11 1PY 0.02939 0.13000 0.00003 0.04885 0.00718 12 1PZ -0.00001 -0.00004 -0.00267 0.00001 -0.00003 13 4 C 1S 0.03568 0.31602 0.00018 0.35826 0.15505 14 1PX -0.02233 -0.11102 -0.00003 -0.02773 -0.07833 15 1PY 0.00805 0.06033 0.00002 0.07523 -0.11335 16 1PZ -0.00001 -0.00004 -0.00056 -0.00003 0.00002 17 5 C 1S 0.03568 0.31601 0.00014 0.35831 -0.15478 18 1PX -0.02233 -0.11102 -0.00001 -0.02777 0.07833 19 1PY -0.00805 -0.06032 -0.00005 -0.07519 -0.11341 20 1PZ 0.00000 0.00002 -0.00056 0.00003 0.00003 21 6 C 1S 0.06675 0.33435 0.00001 0.13772 -0.38401 22 1PX -0.03215 -0.01610 0.00008 0.14979 0.05687 23 1PY -0.02939 -0.12999 -0.00003 -0.04887 0.00718 24 1PZ 0.00001 0.00004 -0.00267 0.00002 -0.00002 25 7 C 1S 0.24844 0.08749 -0.00030 -0.28024 -0.30520 26 1PX -0.03783 0.09859 -0.00002 -0.07432 -0.07725 27 1PY -0.10558 -0.02281 0.00004 0.06472 -0.02093 28 1PZ 0.00000 -0.00001 -0.05003 0.00003 0.00001 29 8 C 1S 0.24865 0.08748 0.00010 -0.28053 0.30504 30 1PX -0.03789 0.09862 -0.00004 -0.07437 0.07716 31 1PY 0.10562 0.02278 -0.00001 -0.06470 -0.02102 32 1PZ 0.00004 0.00001 -0.05007 0.00001 0.00002 33 9 H 1S 0.01992 0.09571 0.00005 0.03823 0.17243 34 10 H 1S 0.00703 0.08880 0.00006 0.13348 0.06554 35 11 H 1S 0.00703 0.08880 0.00005 0.13350 -0.06543 36 12 H 1S 0.01991 0.09570 -0.00001 0.03830 -0.17241 37 13 S 1S 0.62025 -0.17508 0.00000 0.05202 0.00000 38 1PX -0.05329 0.13036 -0.00020 -0.25447 -0.00002 39 1PY -0.00006 0.00000 -0.00008 0.00010 -0.12056 40 1PZ 0.00001 0.00000 -0.45511 0.00023 0.00012 41 1D 0 0.04020 -0.02979 -0.00003 0.04989 0.00000 42 1D+1 0.00002 -0.00002 0.09998 -0.00002 -0.00005 43 1D-1 0.00001 0.00000 -0.00001 -0.00001 0.00000 44 1D+2 0.01768 -0.00610 0.00003 0.01160 0.00000 45 1D-2 -0.00002 0.00000 -0.00002 0.00002 -0.01982 46 14 O 1S 0.32664 -0.17530 -0.58712 0.25014 0.00021 47 1PX 0.12035 -0.03552 -0.13607 0.01081 0.00003 48 1PY -0.00002 0.00001 -0.00001 0.00001 -0.02788 49 1PZ -0.20524 0.09349 0.15668 -0.09967 -0.00006 50 15 O 1S 0.32665 -0.17537 0.58728 0.24969 -0.00021 51 1PX 0.12046 -0.03558 0.13615 0.01076 -0.00004 52 1PY -0.00003 0.00001 -0.00004 0.00002 -0.02788 53 1PZ 0.20519 -0.09349 0.15667 0.09955 -0.00005 54 16 H 1S 0.08553 0.02943 0.02114 -0.09930 0.13852 55 17 H 1S 0.08549 0.02941 -0.02099 -0.09923 0.13855 56 18 H 1S 0.08543 0.02940 0.02092 -0.09913 -0.13859 57 19 H 1S 0.08547 0.02944 -0.02119 -0.09915 -0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89283 -0.79310 -0.76059 -0.72277 1 1 C 1S -0.05288 -0.22480 -0.20008 -0.24561 -0.06347 2 1PX 0.17176 -0.19168 0.07534 -0.09802 0.11076 3 1PY -0.03505 0.05683 0.31939 -0.15733 -0.09857 4 1PZ -0.00009 0.00002 -0.00004 0.00008 -0.00004 5 2 C 1S 0.05227 -0.22506 -0.20025 0.24556 -0.06327 6 1PX -0.17203 -0.19135 0.07531 0.09783 0.11091 7 1PY -0.03520 -0.05664 -0.31930 -0.15758 0.09845 8 1PZ -0.00012 -0.00005 0.00005 0.00009 0.00009 9 3 C 1S -0.29578 -0.16053 0.30733 0.07730 0.08789 10 1PX -0.13178 0.17547 0.02069 -0.32333 0.06172 11 1PY -0.00997 -0.02236 -0.18923 0.00582 0.02922 12 1PZ -0.00004 0.00003 0.00004 -0.00005 0.00003 13 4 C 1S -0.24077 0.32298 -0.09263 -0.28159 -0.06374 14 1PX 0.06932 0.14480 -0.11904 -0.05301 -0.14108 15 1PY 0.16989 0.12231 -0.19276 0.18934 -0.07420 16 1PZ -0.00005 -0.00002 0.00004 -0.00007 0.00001 17 5 C 1S 0.24149 0.32247 -0.09275 0.28166 -0.06351 18 1PX -0.06905 0.14490 -0.11902 0.05315 -0.14099 19 1PY 0.16966 -0.12268 0.19269 0.18934 0.07437 20 1PZ -0.00007 0.00006 -0.00007 -0.00006 -0.00004 21 6 C 1S 0.29554 -0.16103 0.30735 -0.07729 0.08776 22 1PX 0.13218 0.17512 0.02056 0.32334 0.06198 23 1PY -0.00994 0.02235 0.18922 0.00591 -0.02922 24 1PZ -0.00002 0.00001 -0.00004 0.00002 -0.00002 25 7 C 1S -0.38404 0.24509 0.16190 0.17567 -0.14966 26 1PX 0.02034 -0.09925 -0.06432 -0.20991 -0.18815 27 1PY -0.02815 -0.01697 0.16503 0.04859 -0.22155 28 1PZ -0.00005 0.00003 0.00003 0.00010 -0.00006 29 8 C 1S 0.38442 0.24428 0.16186 -0.17540 -0.14985 30 1PX -0.02060 -0.09931 -0.06444 0.21007 -0.18812 31 1PY -0.02818 0.01709 -0.16505 0.04837 0.22183 32 1PZ -0.00004 -0.00004 -0.00005 0.00012 0.00014 33 9 H 1S -0.12769 -0.05754 0.25066 0.02969 0.02043 34 10 H 1S -0.12151 0.18168 -0.04457 -0.21184 -0.08181 35 11 H 1S 0.12189 0.18141 -0.04466 0.21193 -0.08162 36 12 H 1S 0.12762 -0.05775 0.25066 -0.02960 0.02038 37 13 S 1S 0.00012 0.12759 0.02472 -0.00013 0.39208 38 1PX 0.00024 0.20992 0.00847 -0.00005 0.12895 39 1PY -0.20757 0.00016 -0.00005 0.21005 0.00005 40 1PZ 0.00004 -0.00005 -0.00001 0.00003 -0.00003 41 1D 0 -0.00005 -0.04120 -0.00724 0.00001 -0.01805 42 1D+1 -0.00004 -0.00002 0.00000 0.00003 -0.00001 43 1D-1 0.00001 0.00002 0.00001 -0.00001 0.00000 44 1D+2 -0.00003 -0.02025 -0.01690 0.00001 -0.00974 45 1D-2 -0.03247 0.00002 0.00000 0.02235 0.00000 46 14 O 1S -0.00012 -0.22329 -0.05094 0.00005 -0.38920 47 1PX 0.00003 0.03444 0.00709 -0.00001 0.13478 48 1PY -0.05630 0.00006 -0.00001 0.08293 0.00002 49 1PZ 0.00002 0.03047 -0.00386 0.00004 -0.16291 50 15 O 1S -0.00042 -0.22330 -0.05096 0.00022 -0.38921 51 1PX 0.00002 0.03443 0.00710 -0.00006 0.13487 52 1PY -0.05630 0.00004 -0.00003 0.08294 0.00002 53 1PZ -0.00008 -0.03049 0.00385 -0.00003 0.16285 54 16 H 1S 0.17977 0.10654 0.13429 -0.11068 -0.13520 55 17 H 1S 0.17978 0.10653 0.13444 -0.11069 -0.13526 56 18 H 1S -0.17962 0.10697 0.13444 0.11093 -0.13505 57 19 H 1S -0.17959 0.10694 0.13429 0.11087 -0.13498 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 1 1 C 1S -0.06701 -0.18962 -0.00038 -0.09023 -0.10919 2 1PX 0.20883 0.16464 0.00365 -0.14144 -0.15248 3 1PY 0.02670 -0.08512 0.00208 -0.17982 -0.01090 4 1PZ 0.00000 -0.00255 0.27414 0.00436 -0.00003 5 2 C 1S -0.06703 0.18949 0.00313 -0.09025 0.10920 6 1PX 0.20893 -0.16474 0.00067 -0.14139 0.15276 7 1PY -0.02671 -0.08506 -0.00363 0.17986 -0.01120 8 1PZ -0.00001 -0.00257 0.27424 0.00415 0.00025 9 3 C 1S -0.07107 -0.18957 -0.00220 0.02940 0.02305 10 1PX -0.06022 0.00768 -0.00516 0.33082 -0.04620 11 1PY 0.29967 0.21579 0.00113 0.06097 0.37267 12 1PZ -0.00011 -0.00134 0.14019 0.00221 0.00002 13 4 C 1S -0.02050 0.19510 0.00180 -0.00065 0.05042 14 1PX -0.23821 0.16041 0.00638 -0.31852 -0.12755 15 1PY 0.24115 -0.10143 0.00155 -0.15392 0.00239 16 1PZ -0.00012 -0.00066 0.08118 0.00127 0.00005 17 5 C 1S -0.02045 -0.19510 -0.00176 -0.00058 -0.05045 18 1PX -0.23820 -0.16075 0.00339 -0.31843 0.12788 19 1PY -0.24109 -0.10136 -0.00333 0.15400 0.00213 20 1PZ 0.00007 -0.00070 0.08116 0.00119 0.00003 21 6 C 1S -0.07112 0.18960 0.00126 0.02933 -0.02301 22 1PX -0.06022 -0.00740 -0.00514 0.33081 0.04581 23 1PY -0.29965 0.21568 0.00295 -0.06107 0.37272 24 1PZ 0.00010 -0.00136 0.14014 0.00223 -0.00012 25 7 C 1S 0.09140 -0.03115 -0.00126 0.05939 0.02787 26 1PX -0.15539 -0.31264 -0.00136 -0.07520 0.16504 27 1PY 0.23935 0.08012 0.00239 -0.12259 0.22388 28 1PZ 0.00007 -0.00398 0.45608 0.00735 -0.00057 29 8 C 1S 0.09132 0.03121 -0.00057 0.05940 -0.02788 30 1PX -0.15547 0.31265 0.00378 -0.07533 -0.16526 31 1PY -0.23940 0.08017 -0.00149 0.12278 0.22409 32 1PZ -0.00018 -0.00397 0.45653 0.00678 0.00051 33 9 H 1S -0.22662 -0.24503 -0.00187 -0.02672 -0.25634 34 10 H 1S -0.22358 0.22912 0.00418 -0.13613 -0.05294 35 11 H 1S -0.22352 -0.22929 -0.00005 -0.13604 0.05304 36 12 H 1S -0.22663 0.24497 0.00264 -0.02680 0.25639 37 13 S 1S 0.00399 0.00001 0.00150 -0.09692 -0.00002 38 1PX -0.05859 0.00007 -0.00340 0.22271 0.00018 39 1PY -0.00005 0.22143 0.00173 -0.00012 -0.34353 40 1PZ -0.00001 -0.00138 0.16705 0.00254 -0.00015 41 1D 0 -0.00334 0.00000 0.00027 -0.01831 -0.00001 42 1D+1 0.00000 -0.00022 0.02436 0.00037 0.00000 43 1D-1 0.00001 -0.00001 -0.00003 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0.65773 39 1PY 0.00000 0.00000 0.00000 0.67442 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.63876 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.12832 42 1D+1 0.00000 0.09427 43 1D-1 0.00000 0.00000 0.05866 44 1D+2 0.00000 0.00000 0.00000 0.01415 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.07361 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87845 47 1PX 0.00000 1.72644 48 1PY 0.00000 0.00000 1.83951 49 1PZ 0.00000 0.00000 0.00000 1.47978 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87845 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72624 52 1PY 0.00000 1.83950 53 1PZ 0.00000 0.00000 1.47998 54 16 H 1S 0.00000 0.00000 0.00000 0.77282 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77286 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77293 57 19 H 1S 0.00000 0.77288 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92102 3 1PY 0.94867 4 1PZ 1.00436 5 2 C 1S 1.08286 6 1PX 0.92094 7 1PY 0.94870 8 1PZ 1.00446 9 3 C 1S 1.10634 10 1PX 0.97273 11 1PY 1.07362 12 1PZ 1.01699 13 4 C 1S 1.10574 14 1PX 1.03957 15 1PY 0.99565 16 1PZ 0.99626 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99623 21 6 C 1S 1.10635 22 1PX 0.97273 23 1PY 1.07363 24 1PZ 1.01699 25 7 C 1S 1.14666 26 1PX 1.15813 27 1PY 1.23313 28 1PZ 1.25913 29 8 C 1S 1.14665 30 1PX 1.15819 31 1PY 1.23313 32 1PZ 1.25922 33 9 H 1S 0.84248 34 10 H 1S 0.84885 35 11 H 1S 0.84886 36 12 H 1S 0.84247 37 13 S 1S 1.21567 38 1PX 0.65773 39 1PY 0.67442 40 1PZ 0.63876 41 1D 0 0.12832 42 1D+1 0.09427 43 1D-1 0.05866 44 1D+2 0.01415 45 1D-2 0.07361 46 14 O 1S 1.87845 47 1PX 1.72644 48 1PY 1.83951 49 1PZ 1.47978 50 15 O 1S 1.87845 51 1PX 1.72624 52 1PY 1.83950 53 1PZ 1.47998 54 16 H 1S 0.77282 55 17 H 1S 0.77286 56 18 H 1S 0.77293 57 19 H 1S 0.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956908 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956955 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137222 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137194 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797053 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842470 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.555601 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924181 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924174 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772824 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772933 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772883 Mulliken charges: 1 1 C 0.043092 2 C 0.043045 3 C -0.169677 4 C -0.137222 5 C -0.137194 6 C -0.169688 7 C -0.797053 8 C -0.797188 9 H 0.157521 10 H 0.151145 11 H 0.151143 12 H 0.157530 13 S 2.444399 14 O -0.924181 15 O -0.924174 16 H 0.227176 17 H 0.227142 18 H 0.227067 19 H 0.227117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043092 2 C 0.043045 3 C -0.012156 4 C 0.013923 5 C 0.013950 6 C -0.012159 7 C -0.342869 8 C -0.342869 13 S 2.444399 14 O -0.924181 15 O -0.924174 APT charges: 1 1 C 0.135179 2 C 0.135170 3 C -0.190070 4 C -0.187427 5 C -0.187289 6 C -0.190151 7 C -1.152433 8 C -1.152802 9 H 0.187801 10 H 0.190320 11 H 0.190316 12 H 0.187817 13 S 3.461571 14 O -1.257617 15 O -1.257650 16 H 0.271859 17 H 0.271911 18 H 0.271814 19 H 0.271767 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135179 2 C 0.135170 3 C -0.002269 4 C 0.002893 5 C 0.003027 6 C -0.002335 7 C -0.608852 8 C -0.609032 13 S 3.461571 14 O -1.257617 15 O -1.257650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5826 Y= -0.0022 Z= -0.0010 Tot= 5.5826 N-N= 3.409512971040D+02 E-N=-6.097447136919D+02 KE=-3.445626676119D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177925 -1.007947 2 O -1.119349 -1.081521 3 O -1.044683 -0.846528 4 O -1.031760 -0.986001 5 O -0.998166 -1.003179 6 O -0.914627 -0.917600 7 O -0.892827 -0.861540 8 O -0.793097 -0.778417 9 O -0.760594 -0.732026 10 O -0.722773 -0.650952 11 O -0.645352 -0.624183 12 O -0.598441 -0.585358 13 O -0.595728 -0.562557 14 O -0.595343 -0.506923 15 O -0.555592 -0.499034 16 O -0.548543 -0.543553 17 O -0.539021 -0.473675 18 O -0.534135 -0.487105 19 O -0.523552 -0.436737 20 O -0.522521 -0.393913 21 O -0.480343 -0.458388 22 O -0.476077 -0.442099 23 O -0.459285 -0.434132 24 O -0.433023 -0.302710 25 O -0.428157 -0.264085 26 O -0.421118 -0.258101 27 O -0.406541 -0.303787 28 O -0.372861 -0.395687 29 O -0.361017 -0.390393 30 V -0.007548 -0.287259 31 V -0.007470 -0.285223 32 V 0.024085 -0.191595 33 V 0.076915 -0.243510 34 V 0.096687 -0.192243 35 V 0.107082 -0.157829 36 V 0.122461 -0.172100 37 V 0.133554 -0.123956 38 V 0.138759 -0.114743 39 V 0.145572 -0.223771 40 V 0.159398 -0.193434 41 V 0.162835 -0.175397 42 V 0.164775 -0.183680 43 V 0.169604 -0.270388 44 V 0.172264 -0.200714 45 V 0.177242 -0.212117 46 V 0.187929 -0.248193 47 V 0.197847 -0.259592 48 V 0.204110 -0.266036 49 V 0.206689 -0.257921 50 V 0.209462 -0.234418 51 V 0.211513 -0.228983 52 V 0.214947 -0.200650 53 V 0.322213 -0.117596 54 V 0.327300 -0.116750 55 V 0.329599 -0.111689 56 V 0.345348 -0.076479 57 V 0.362050 -0.039379 Total kinetic energy from orbitals=-3.445626676119D+01 Exact polarizability: 112.859 0.005 89.454 0.007 -0.006 42.429 Approx polarizability: 83.520 0.003 79.040 0.007 -0.009 32.953 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 --- -2.8646 -0.1920 -0.0894 -0.0091 1.7643 1.8597 Low frequencies --- 51.5998 127.8053 230.4622 Diagonal vibrational polarizability: 47.8176898 41.0268892 108.7849102 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 -- 51.5993 127.8053 230.4622 Red. masses -- 5.0465 3.8462 3.5026 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7818 0.0000 12.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 14 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 15 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 16 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 17 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3595 298.7591 299.2842 Red. masses -- 3.2578 10.8030 5.8840 Frc consts -- 0.1331 0.5681 0.3105 IR Inten -- 0.0000 13.1269 20.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 0.02 0.25 0.00 2 6 0.00 0.00 -0.03 0.16 0.03 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.19 0.04 0.00 -0.17 0.04 0.00 4 6 0.00 0.00 0.04 0.23 -0.01 0.00 -0.08 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 -0.01 0.00 0.06 -0.16 0.00 6 6 0.00 0.00 -0.02 0.22 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.09 0.13 0.00 0.05 0.15 0.00 9 1 0.00 0.00 0.03 0.19 0.03 0.00 -0.38 0.04 0.00 10 1 0.00 0.00 0.09 0.21 -0.04 0.00 -0.15 -0.28 0.00 11 1 0.00 0.00 -0.09 0.23 0.00 0.00 0.13 -0.28 0.00 12 1 0.00 0.00 -0.03 0.24 -0.03 0.00 0.37 0.04 0.00 13 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.01 0.01 0.00 14 8 0.00 0.22 0.00 -0.42 -0.02 -0.16 0.02 -0.23 0.01 15 8 0.00 -0.22 0.00 -0.42 -0.02 0.16 0.02 -0.23 -0.01 16 1 0.03 0.24 -0.38 0.11 0.12 0.00 0.10 0.13 0.00 17 1 -0.03 -0.24 -0.38 0.11 0.12 0.00 0.10 0.13 0.00 18 1 -0.03 0.24 0.38 0.09 -0.11 0.00 -0.11 0.14 0.00 19 1 0.03 -0.24 0.38 0.09 -0.10 0.00 -0.10 0.14 0.00 7 8 9 A A A Frequencies -- 324.9192 403.9416 450.0119 Red. masses -- 2.6820 2.5577 6.7346 Frc consts -- 0.1668 0.2459 0.8035 IR Inten -- 7.9678 14.2524 151.1741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 14 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 15 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 16 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 1 -0.01 0.30 0.36 -0.12 -0.12 -0.12 -0.30 0.17 0.00 18 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9934 495.8959 535.1847 Red. masses -- 2.3522 12.6020 6.0896 Frc consts -- 0.2869 1.8259 1.0277 IR Inten -- 0.0000 151.6486 0.4643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 15 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 16 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 17 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 18 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 19 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9428 637.9597 796.5487 Red. masses -- 6.5187 2.5558 1.1837 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9994 0.0001 43.7011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 15 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 17 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 18 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.8545 824.6006 850.0175 Red. masses -- 4.5353 5.8586 6.3760 Frc consts -- 1.7010 2.3471 2.7143 IR Inten -- 38.4435 12.0430 198.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.02 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.09 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.03 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 14 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 15 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.26 0.27 -0.03 17 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 18 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6172 885.0276 900.1731 Red. masses -- 1.4868 2.9398 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0001 11.7701 61.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.08 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 16 1 -0.06 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 17 1 0.06 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 18 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 19 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2254 956.4783 983.6265 Red. masses -- 1.4434 1.4839 1.6450 Frc consts -- 0.7093 0.7998 0.9377 IR Inten -- 0.0002 1.9713 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 16 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 17 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 18 1 0.16 0.21 0.09 0.17 0.10 0.03 0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.5108 1036.0509 1052.3892 Red. masses -- 15.6099 1.2136 1.1908 Frc consts -- 9.7290 0.7675 0.7771 IR Inten -- 438.6228 93.1910 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 15 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 16 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 17 1 -0.12 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 18 1 -0.11 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.3920 1136.8778 1146.4495 Red. masses -- 3.4489 1.4856 1.5240 Frc consts -- 2.3543 1.1313 1.1801 IR Inten -- 76.7195 16.3220 7.7140 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 18 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6934 1204.1964 1209.0755 Red. masses -- 6.3958 1.1302 1.1622 Frc consts -- 5.2977 0.9656 1.0010 IR Inten -- 627.7206 131.0169 29.7081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 13 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 17 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 -0.19 0.35 0.27 18 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 -0.19 -0.34 -0.26 19 1 -0.33 -0.26 0.09 -0.18 -0.35 0.26 -0.19 -0.34 0.26 34 35 36 A A A Frequencies -- 1219.2294 1232.4655 1246.4029 Red. masses -- 1.1975 1.2295 1.3698 Frc consts -- 1.0488 1.1004 1.2538 IR Inten -- 55.6202 119.1831 292.6075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 1 -0.14 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.20 0.26 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.40 -0.14 0.18 -0.14 -0.15 0.16 -0.39 -0.09 0.15 17 1 -0.40 -0.14 -0.18 -0.14 -0.15 -0.16 -0.39 -0.09 -0.15 18 1 0.39 -0.15 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 19 1 0.40 -0.15 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.1309 1288.6545 1374.4565 Red. masses -- 1.9380 1.5787 3.9667 Frc consts -- 1.8017 1.5446 4.4151 IR Inten -- 51.8452 0.2442 58.0451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.02 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 18 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 19 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.2604 1519.1413 1642.1368 Red. masses -- 5.1502 5.5980 10.3433 Frc consts -- 6.8116 7.6117 16.4334 IR Inten -- 6.1980 78.4203 0.7666 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.08 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.08 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 17 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 18 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1660.1354 2657.7936 2659.1042 Red. masses -- 11.3497 1.0841 1.0853 Frc consts -- 18.4298 4.5117 4.5216 IR Inten -- 2.6673 0.9004 325.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 8 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.02 -0.03 0.07 0.34 0.40 0.06 0.30 0.36 17 1 -0.03 0.02 0.03 -0.07 -0.34 0.39 -0.06 -0.30 0.36 18 1 0.03 0.02 0.03 -0.06 0.30 -0.35 0.07 -0.34 0.39 19 1 0.03 0.02 -0.03 0.06 -0.30 -0.36 -0.07 0.34 0.40 46 47 48 A A A Frequencies -- 2740.0766 2745.4348 2747.1993 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6442 4.6770 4.7538 IR Inten -- 266.2937 24.2011 4.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 8 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 1 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.19 0.00 0.00 0.28 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.29 -0.39 0.06 0.28 0.38 0.01 0.05 0.06 17 1 -0.06 -0.30 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 18 1 0.06 -0.29 0.38 0.06 -0.29 0.39 -0.01 0.05 -0.07 19 1 0.06 -0.29 -0.38 0.06 -0.29 -0.38 -0.01 0.05 0.07 49 50 51 A A A Frequencies -- 2753.8255 2758.2889 2767.5462 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.5870 331.1924 81.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 17 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 18 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.008632670.499423008.11254 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12131 0.03243 0.02879 Rotational constants (GHZ): 2.52762 0.67581 0.59996 Zero-point vibrational energy 357594.9 (Joules/Mol) 85.46724 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.24 183.88 331.58 378.92 429.85 (Kelvin) 430.60 467.49 581.18 647.47 654.63 713.48 770.01 844.48 917.88 1146.05 1147.93 1186.41 1222.98 1258.38 1273.36 1295.15 1313.93 1376.16 1415.22 1479.80 1490.64 1514.15 1548.69 1635.71 1649.48 1705.95 1732.57 1739.59 1754.20 1773.24 1793.29 1807.29 1854.08 1977.53 2155.66 2185.70 2362.67 2388.56 3823.97 3825.85 3942.35 3950.06 3952.60 3962.14 3968.56 3981.88 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176846D-46 -46.752405 -107.651391 Total V=0 0.786039D+16 15.895444 36.600613 Vib (Bot) 0.240957D-60 -60.618061 -139.578243 Vib (Bot) 1 0.400569D+01 0.602677 1.387715 Vib (Bot) 2 0.159599D+01 0.203031 0.467497 Vib (Bot) 3 0.854451D+00 -0.068313 -0.157297 Vib (Bot) 4 0.736291D+00 -0.132951 -0.306131 Vib (Bot) 5 0.637000D+00 -0.195861 -0.450986 Vib (Bot) 6 0.635695D+00 -0.196752 -0.453037 Vib (Bot) 7 0.576841D+00 -0.238944 -0.550188 Vib (Bot) 8 0.439966D+00 -0.356581 -0.821057 Vib (Bot) 9 0.381069D+00 -0.418996 -0.964774 Vib (Bot) 10 0.375369D+00 -0.425541 -0.979845 Vib (Bot) 11 0.332632D+00 -0.478036 -1.100719 Vib (Bot) 12 0.297384D+00 -0.526682 -1.212730 Vib (Bot) 13 0.257813D+00 -0.588696 -1.355522 Vib (V=0) 0.107100D+03 2.029789 4.673761 Vib (V=0) 1 0.453677D+01 0.656747 1.512216 Vib (V=0) 2 0.217248D+01 0.336956 0.775871 Vib (V=0) 3 0.148999D+01 0.173184 0.398771 Vib (V=0) 4 0.139001D+01 0.143019 0.329313 Vib (V=0) 5 0.130980D+01 0.117203 0.269871 Vib (V=0) 6 0.130877D+01 0.116863 0.269087 Vib (V=0) 7 0.126338D+01 0.101533 0.233789 Vib (V=0) 8 0.116601D+01 0.066703 0.153588 Vib (V=0) 9 0.112866D+01 0.052563 0.121031 Vib (V=0) 10 0.112522D+01 0.051238 0.117980 Vib (V=0) 11 0.110054D+01 0.041604 0.095798 Vib (V=0) 12 0.108175D+01 0.034128 0.078584 Vib (V=0) 13 0.106255D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857317D+06 5.933141 13.661563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052809 -0.000012433 -0.000000327 2 6 -0.000052742 -0.000024968 -0.000007266 3 6 0.000005421 0.000057727 -0.000006023 4 6 0.000040230 -0.000028447 0.000001608 5 6 -0.000039685 -0.000027995 0.000000232 6 6 -0.000007893 0.000055438 -0.000002797 7 6 0.000063366 -0.000106043 0.000061109 8 6 0.000083945 0.000013725 -0.000015437 9 1 -0.000002326 -0.000005871 0.000000581 10 1 -0.000006706 0.000002632 -0.000000854 11 1 0.000006769 0.000002601 0.000000182 12 1 0.000002667 -0.000005453 0.000003011 13 16 -0.000135571 0.000009914 0.000004652 14 8 0.000018312 0.000019870 0.000010909 15 8 -0.000014068 0.000016623 -0.000018776 16 1 -0.000002165 0.000001136 0.000005279 17 1 -0.000024963 0.000013580 0.000010971 18 1 0.000011028 0.000021012 -0.000029650 19 1 0.000001573 -0.000003049 -0.000017404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135571 RMS 0.000034358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107963 RMS 0.000015106 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02617 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05142 Eigenvalues --- 0.05981 0.06201 0.06599 0.07699 0.07736 Eigenvalues --- 0.08943 0.09143 0.10737 0.10891 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16230 Eigenvalues --- 0.16735 0.21590 0.22424 0.24284 0.25032 Eigenvalues --- 0.25133 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28530 0.36964 0.39096 0.46345 Eigenvalues --- 0.46726 0.51614 0.52346 0.53766 0.54487 Eigenvalues --- 0.68761 Angle between quadratic step and forces= 67.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064922 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 -0.00003 0.00000 -0.00020 -0.00020 2.68187 R2 2.63264 0.00003 0.00000 0.00016 0.00016 2.63280 R3 2.81662 0.00002 0.00000 0.00012 0.00012 2.81674 R4 2.63263 0.00003 0.00000 0.00017 0.00017 2.63280 R5 2.81672 0.00000 0.00000 0.00002 0.00002 2.81674 R6 2.65021 -0.00003 0.00000 -0.00018 -0.00018 2.65004 R7 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R8 2.63750 0.00002 0.00000 0.00016 0.00016 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65021 -0.00003 0.00000 -0.00017 -0.00017 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R13 3.36329 -0.00011 0.00000 -0.00051 -0.00051 3.36278 R14 2.09728 0.00001 0.00000 0.00019 0.00019 2.09747 R15 2.09759 -0.00001 0.00000 -0.00012 -0.00012 2.09747 R16 3.36243 0.00005 0.00000 0.00036 0.00036 3.36278 R17 2.09761 -0.00001 0.00000 -0.00014 -0.00014 2.09747 R18 2.09747 -0.00001 0.00000 0.00000 0.00000 2.09747 R19 2.73338 0.00000 0.00000 0.00000 0.00000 2.73338 R20 2.73336 0.00001 0.00000 0.00002 0.00002 2.73338 A1 2.09665 0.00000 0.00000 0.00005 0.00005 2.09669 A2 2.01450 0.00001 0.00000 0.00003 0.00003 2.01453 A3 2.17204 -0.00001 0.00000 -0.00007 -0.00007 2.17197 A4 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01448 0.00000 0.00000 0.00004 0.00004 2.01453 A6 2.17200 0.00000 0.00000 -0.00004 -0.00004 2.17197 A7 2.08395 0.00000 0.00000 -0.00003 -0.00003 2.08393 A8 2.10170 0.00000 0.00000 -0.00012 -0.00012 2.10158 A9 2.09753 0.00001 0.00000 0.00014 0.00014 2.09768 A10 2.10255 0.00000 0.00000 0.00002 0.00002 2.10257 A11 2.08621 0.00001 0.00000 0.00012 0.00012 2.08634 A12 2.09442 -0.00001 0.00000 -0.00014 -0.00014 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09442 -0.00001 0.00000 -0.00014 -0.00014 2.09428 A15 2.08621 0.00001 0.00000 0.00013 0.00013 2.08634 A16 2.08397 0.00000 0.00000 -0.00005 -0.00005 2.08393 A17 2.10167 0.00000 0.00000 -0.00009 -0.00009 2.10158 A18 2.09754 0.00001 0.00000 0.00014 0.00014 2.09768 A19 1.83704 0.00001 0.00000 0.00003 0.00003 1.83707 A20 1.94798 -0.00002 0.00000 -0.00066 -0.00066 1.94732 A21 1.94704 0.00000 0.00000 0.00028 0.00028 1.94732 A22 1.95953 0.00000 0.00000 -0.00013 -0.00013 1.95940 A23 1.95904 0.00000 0.00000 0.00036 0.00036 1.95940 A24 1.81662 0.00001 0.00000 0.00012 0.00012 1.81674 A25 1.83724 -0.00002 0.00000 -0.00016 -0.00016 1.83707 A26 1.94704 0.00000 0.00000 0.00028 0.00028 1.94732 A27 1.94766 0.00000 0.00000 -0.00034 -0.00034 1.94732 A28 1.95922 0.00001 0.00000 0.00017 0.00017 1.95940 A29 1.95967 0.00000 0.00000 -0.00027 -0.00027 1.95940 A30 1.81641 0.00000 0.00000 0.00032 0.00032 1.81674 A31 1.72151 0.00001 0.00000 0.00006 0.00006 1.72158 A32 1.90845 0.00000 0.00000 0.00022 0.00022 1.90867 A33 1.90894 -0.00001 0.00000 -0.00027 -0.00027 1.90867 A34 1.90904 -0.00001 0.00000 -0.00036 -0.00036 1.90867 A35 1.90858 0.00000 0.00000 0.00009 0.00009 1.90867 A36 2.07440 0.00002 0.00000 0.00023 0.00023 2.07463 D1 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D2 -3.14097 0.00000 0.00000 -0.00062 -0.00062 3.14159 D3 -3.14088 0.00000 0.00000 -0.00071 -0.00071 3.14159 D4 0.00104 0.00000 0.00000 -0.00104 -0.00104 0.00000 D5 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D6 3.14139 0.00000 0.00000 0.00020 0.00020 -3.14159 D7 3.14094 0.00000 0.00000 0.00065 0.00065 -3.14159 D8 -0.00066 0.00000 0.00000 0.00066 0.00066 0.00000 D9 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D10 -2.13067 0.00000 0.00000 0.00109 0.00109 -2.12959 D11 2.12841 0.00000 0.00000 0.00118 0.00118 2.12959 D12 3.14146 0.00000 0.00000 0.00013 0.00013 -3.14159 D13 1.01136 0.00000 0.00000 0.00065 0.00065 1.01201 D14 -1.01275 0.00000 0.00000 0.00074 0.00074 -1.01201 D15 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D16 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D17 3.14107 0.00000 0.00000 0.00052 0.00052 -3.14159 D18 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D19 -0.00095 0.00000 0.00000 0.00095 0.00095 0.00000 D20 2.12837 0.00000 0.00000 0.00122 0.00122 2.12959 D21 -2.13117 0.00001 0.00000 0.00158 0.00158 -2.12959 D22 3.14099 0.00000 0.00000 0.00061 0.00061 -3.14159 D23 -1.01288 0.00000 0.00000 0.00087 0.00087 -1.01200 D24 1.01077 0.00001 0.00000 0.00124 0.00124 1.01201 D25 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D26 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D27 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D28 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D29 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D30 -3.14146 0.00000 0.00000 -0.00014 -0.00014 3.14159 D31 -3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14159 D32 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D33 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D34 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:45:12 2017.