Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7544. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo transition state.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63838 0.69878 -0.68925 C 0.6604 -0.77064 -0.63191 C 1.81794 -1.4095 -0.00518 C 2.8448 -0.68381 0.49046 C 2.82039 0.76753 0.43736 C 1.77092 1.42022 -0.11022 C -0.48839 1.35334 -1.09093 C -0.44233 -1.49063 -0.97844 H 1.81965 -2.49888 0.03169 H 3.71453 -1.1572 0.94516 H 3.67262 1.30194 0.85618 H 1.73596 2.50887 -0.15257 H -0.60867 2.42086 -0.94298 H -0.52911 -2.54612 -0.74718 O -1.40396 0.10166 1.75557 O -3.11465 -0.01897 -0.17637 S -1.81164 0.01301 0.39653 H -1.19278 -1.17607 -1.69579 H -1.20977 0.9651 -1.80384 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.64D+00. Add virtual bond connecting atoms S17 and H18 Dist= 4.70D+00. Add virtual bond connecting atoms S17 and H19 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4707 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4623 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3636 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4632 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3618 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3516 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4525 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3518 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.086 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.4549 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4216 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4238 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.4849 calculate D2E/DX2 analytically ! ! R22 R(17,19) 2.4719 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7674 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3179 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6972 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4111 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2496 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5806 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8794 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5353 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6854 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7486 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5657 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6843 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5719 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7434 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.566 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.904 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5251 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.6017 calculate D2E/DX2 analytically ! ! A20 A(1,7,17) 90.283 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.796 calculate D2E/DX2 analytically ! ! A22 A(13,7,17) 113.832 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.5814 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.6914 calculate D2E/DX2 analytically ! ! A25 A(2,8,17) 89.1585 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 125.1112 calculate D2E/DX2 analytically ! ! A27 A(14,8,17) 115.6107 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.5947 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 71.784 calculate D2E/DX2 analytically ! ! A30 A(7,17,15) 113.5503 calculate D2E/DX2 analytically ! ! A31 A(7,17,16) 105.5304 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 66.9253 calculate D2E/DX2 analytically ! ! A33 A(8,17,15) 114.4356 calculate D2E/DX2 analytically ! ! A34 A(8,17,16) 105.7448 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 66.5179 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 130.4298 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 139.7615 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 139.2106 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 83.0133 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 82.7212 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 51.2555 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3055 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.6242 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.9462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0165 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.3185 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.4775 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.8518 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -8.9442 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 166.6752 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,17) 48.1562 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -30.877 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -3.6277 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,17) -122.1467 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 158.8201 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.8838 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.8945 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.7333 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.0451 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -166.6643 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,17) -46.7312 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 29.0031 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 3.9389 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,17) 123.872 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -160.3937 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.1095 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.1268 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.7051 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0586 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0787 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7053 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.852 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.068 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.157 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6758 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0682 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.099 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -51.7241 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) 57.6434 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,16) -153.556 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,18) -78.366 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,8) -176.8269 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,15) -67.4594 calculate D2E/DX2 analytically ! ! D43 D(13,7,17,16) 81.3412 calculate D2E/DX2 analytically ! ! D44 D(13,7,17,18) 156.5312 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) 51.7032 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,15) -56.506 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,16) 153.245 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 78.6718 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 176.8452 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,15) 68.636 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,16) -81.613 calculate D2E/DX2 analytically ! ! D52 D(14,8,17,19) -156.1863 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638376 0.698777 -0.689251 2 6 0 0.660398 -0.770636 -0.631911 3 6 0 1.817938 -1.409501 -0.005176 4 6 0 2.844795 -0.683806 0.490462 5 6 0 2.820392 0.767529 0.437357 6 6 0 1.770921 1.420215 -0.110222 7 6 0 -0.488391 1.353344 -1.090933 8 6 0 -0.442328 -1.490626 -0.978438 9 1 0 1.819650 -2.498881 0.031694 10 1 0 3.714533 -1.157195 0.945160 11 1 0 3.672621 1.301941 0.856179 12 1 0 1.735956 2.508869 -0.152568 13 1 0 -0.608670 2.420856 -0.942981 14 1 0 -0.529113 -2.546121 -0.747184 15 8 0 -1.403958 0.101658 1.755567 16 8 0 -3.114649 -0.018968 -0.176372 17 16 0 -1.811635 0.013012 0.396527 18 1 0 -1.192784 -1.176067 -1.695790 19 1 0 -1.209769 0.965100 -1.803839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470696 0.000000 3 C 2.510809 1.463162 0.000000 4 C 2.858591 2.457407 1.351564 0.000000 5 C 2.456658 2.859171 2.437254 1.452511 0.000000 6 C 1.462329 2.511025 2.832055 2.437403 1.351751 7 C 1.363602 2.457989 3.759167 4.214371 3.691462 8 C 2.458665 1.361790 2.462239 3.689689 4.212966 9 H 3.484277 2.184277 1.090005 2.134453 3.440273 10 H 3.946983 3.458948 2.136321 1.089629 2.182181 11 H 3.458150 3.947591 3.396130 2.182255 1.089634 12 H 2.183837 3.484501 3.921998 3.440376 2.134544 13 H 2.141275 3.448611 4.630285 4.860052 4.049357 14 H 3.449022 2.140227 2.711297 4.047622 4.858250 15 O 3.241113 3.274525 3.970445 4.502149 4.475064 16 O 3.855308 3.876016 5.127700 6.033378 6.018301 17 S 2.766178 2.789756 3.919019 4.709216 4.693254 18 H 2.807367 2.174970 3.460797 4.617798 4.943022 19 H 2.174598 2.807796 4.247461 4.941882 4.615646 6 7 8 9 10 6 C 0.000000 7 C 2.463891 0.000000 8 C 3.758359 2.846567 0.000000 9 H 3.921967 4.628929 2.674601 0.000000 10 H 3.396248 5.302174 4.592483 2.495020 0.000000 11 H 2.136442 4.594334 5.300666 4.308077 2.461102 12 H 1.090038 2.676469 4.628492 5.011838 4.308109 13 H 2.712420 1.084407 3.915178 5.572301 5.920947 14 H 4.629006 3.914799 1.084011 2.474989 4.775110 15 O 3.911473 3.241534 3.306794 4.486222 5.332956 16 O 5.093566 3.101112 3.154423 5.526352 7.013638 17 S 3.882232 2.400000 2.454884 4.430456 5.675290 18 H 4.247147 2.694428 1.084770 3.716019 5.572857 19 H 3.458321 1.085981 2.702007 4.954364 6.025768 11 12 13 14 15 11 H 0.000000 12 H 2.494978 0.000000 13 H 4.776861 2.475837 0.000000 14 H 5.918862 5.571089 4.971471 0.000000 15 O 5.293509 4.392574 3.646001 3.746979 0.000000 16 O 6.991280 5.469817 3.580553 3.660236 2.583293 17 S 5.652405 4.372209 3.006513 3.082548 1.421636 18 H 6.027042 4.953565 3.720990 1.793700 3.686332 19 H 5.570179 3.713114 1.794888 3.729408 3.667780 16 17 18 19 16 O 0.000000 17 S 1.423756 0.000000 18 H 2.709442 2.484890 0.000000 19 H 2.691766 2.471907 2.143959 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 -0.638376 -0.698777 -0.689251 2 6 0 -0.660398 0.770636 -0.631911 3 6 0 -1.817938 1.409501 -0.005176 4 6 0 -2.844795 0.683806 0.490462 5 6 0 -2.820392 -0.767529 0.437357 6 6 0 -1.770921 -1.420215 -0.110222 7 6 0 0.488391 -1.353344 -1.090933 8 6 0 0.442328 1.490626 -0.978438 9 1 0 -1.819650 2.498881 0.031694 10 1 0 -3.714533 1.157195 0.945160 11 1 0 -3.672621 -1.301941 0.856179 12 1 0 -1.735956 -2.508869 -0.152568 13 1 0 0.608670 -2.420856 -0.942981 14 1 0 0.529113 2.546121 -0.747184 15 8 0 1.403958 -0.101658 1.755567 16 8 0 3.114649 0.018968 -0.176372 17 16 0 1.811635 -0.013012 0.396527 18 1 0 1.192784 1.176067 -1.695790 19 1 0 1.209769 -0.965100 -1.803839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559308 0.7023234 0.6587286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3333463621 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) = 0.308612990329E-02 A.U. after 21 cycles NFock= 20 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=4.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.68D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.47D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17746 -1.10838 -1.09392 -1.03203 -0.99953 Alpha occ. eigenvalues -- -0.91244 -0.85673 -0.78151 -0.73610 -0.73035 Alpha occ. eigenvalues -- -0.64141 -0.62084 -0.60314 -0.55277 -0.55102 Alpha occ. eigenvalues -- -0.54196 -0.53795 -0.53214 -0.51991 -0.50963 Alpha occ. eigenvalues -- -0.48295 -0.46603 -0.44213 -0.43290 -0.42996 Alpha occ. eigenvalues -- -0.41457 -0.40291 -0.33234 -0.32858 Alpha virt. eigenvalues -- -0.05139 -0.01452 0.01849 0.02729 0.04118 Alpha virt. eigenvalues -- 0.08156 0.10467 0.12847 0.13273 0.14519 Alpha virt. eigenvalues -- 0.15796 0.17166 0.17817 0.18427 0.19747 Alpha virt. eigenvalues -- 0.19787 0.20312 0.20425 0.20866 0.21371 Alpha virt. eigenvalues -- 0.21481 0.21490 0.22131 0.29496 0.30024 Alpha virt. eigenvalues -- 0.30610 0.31073 0.34370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.938743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122598 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175150 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 4.405977 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.398646 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844203 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849496 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843850 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.834006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834839 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.623965 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652825 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.738033 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824253 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 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822650 Mulliken charges: 1 1 C 0.061257 2 C 0.057140 3 C -0.173332 4 C -0.124950 5 C -0.122598 6 C -0.175150 7 C -0.405977 8 C -0.398646 9 H 0.155797 10 H 0.150504 11 H 0.150377 12 H 0.156150 13 H 0.165994 14 H 0.165161 15 O -0.623965 16 O -0.652825 17 S 1.261967 18 H 0.175747 19 H 0.177350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061257 2 C 0.057140 3 C -0.017535 4 C 0.025554 5 C 0.027779 6 C -0.019000 7 C -0.062633 8 C -0.057738 15 O -0.623965 16 O -0.652825 17 S 1.261967 APT charges: 1 1 C 0.061257 2 C 0.057140 3 C -0.173332 4 C -0.124950 5 C -0.122598 6 C -0.175150 7 C -0.405977 8 C -0.398646 9 H 0.155797 10 H 0.150504 11 H 0.150377 12 H 0.156150 13 H 0.165994 14 H 0.165161 15 O -0.623965 16 O -0.652825 17 S 1.261967 18 H 0.175747 19 H 0.177350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061257 2 C 0.057140 3 C -0.017535 4 C 0.025554 5 C 0.027779 6 C -0.019000 7 C -0.062633 8 C -0.057738 15 O -0.623965 16 O -0.652825 17 S 1.261967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2834 Y= 0.1418 Z= -1.8772 Tot= 3.7848 N-N= 3.373333463621D+02 E-N=-6.027844931002D+02 KE=-3.433286658113D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.999 1.901 78.597 -33.492 -0.408 56.366 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003436 0.000003814 -0.000009408 2 6 0.000011094 -0.000005690 0.000001844 3 6 -0.000013372 0.000020502 -0.000009676 4 6 0.000020086 -0.000009009 0.000009181 5 6 0.000016306 0.000009823 0.000007737 6 6 -0.000009416 -0.000020429 -0.000003896 7 6 0.004342427 0.004463084 -0.004893849 8 6 0.003612137 -0.004044741 -0.003648611 9 1 0.000003126 -0.000013360 0.000001701 10 1 -0.000005179 -0.000000696 -0.000001665 11 1 -0.000004669 0.000001021 -0.000000581 12 1 0.000002295 0.000013450 0.000001091 13 1 0.000005164 -0.000009623 0.000005141 14 1 0.000007290 0.000009699 0.000006518 15 8 0.000019332 0.000004954 -0.000067389 16 8 0.000082572 -0.000003977 -0.000012632 17 16 -0.008081324 -0.000431662 0.008607759 18 1 -0.000007598 0.000043058 0.000005577 19 1 0.000003166 -0.000030218 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.008607759 RMS 0.002073437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005768602 RMS 0.000816916 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01466 0.00449 0.00541 0.00665 0.00805 Eigenvalues --- 0.00833 0.01041 0.01232 0.01478 0.01566 Eigenvalues --- 0.01685 0.01944 0.01994 0.02222 0.02293 Eigenvalues --- 0.02543 0.02864 0.03007 0.03141 0.03441 Eigenvalues --- 0.03488 0.04117 0.06448 0.07903 0.10020 Eigenvalues --- 0.10369 0.10910 0.11040 0.11058 0.11361 Eigenvalues --- 0.14727 0.14819 0.16004 0.22897 0.23528 Eigenvalues --- 0.25874 0.26181 0.27021 0.27121 0.27493 Eigenvalues --- 0.27968 0.30110 0.37199 0.38488 0.42097 Eigenvalues --- 0.50038 0.52710 0.58207 0.62545 0.64756 Eigenvalues --- 0.70999 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.50788 -0.49856 -0.31400 0.30711 -0.24272 D24 R21 R22 A29 D19 1 0.23930 -0.14250 -0.13663 0.10196 0.09476 RFO step: Lambda0=2.984648022D-03 Lambda=-7.16505897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402644 RMS(Int)= 0.00236065 Iteration 2 RMS(Cart)= 0.00244475 RMS(Int)= 0.00069860 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00069856 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77921 0.00094 0.00000 -0.02241 -0.02314 2.75608 R2 2.76340 -0.00003 0.00000 -0.01046 -0.01059 2.75281 R3 2.57683 0.00048 0.00000 0.02233 0.02175 2.59858 R4 2.76498 -0.00003 0.00000 -0.01134 -0.01142 2.75356 R5 2.57341 0.00054 0.00000 0.02424 0.02435 2.59776 R6 2.55409 0.00005 0.00000 0.00640 0.00654 2.56062 R7 2.05981 0.00001 0.00000 -0.00024 -0.00024 2.05957 R8 2.74485 0.00008 0.00000 -0.00875 -0.00852 2.73633 R9 2.05910 0.00000 0.00000 -0.00011 -0.00011 2.05899 R10 2.55444 0.00004 0.00000 0.00620 0.00629 2.56073 R11 2.05911 0.00000 0.00000 -0.00020 -0.00020 2.05891 R12 2.05987 0.00001 0.00000 -0.00030 -0.00030 2.05957 R13 2.04923 -0.00001 0.00000 0.00020 0.00020 2.04943 R14 4.53534 0.00577 0.00000 -0.11166 -0.11192 4.42343 R15 2.05221 -0.00009 0.00000 0.00016 0.00025 2.05246 R16 2.04848 -0.00001 0.00000 0.00041 0.00041 2.04890 R17 4.63906 0.00478 0.00000 -0.21169 -0.21251 4.42655 R18 2.04992 -0.00001 0.00000 0.00160 0.00240 2.05232 R19 2.68650 -0.00006 0.00000 0.00713 0.00713 2.69363 R20 2.69051 -0.00007 0.00000 0.00596 0.00596 2.69647 R21 4.69576 0.00119 0.00000 -0.03304 -0.03238 4.66338 R22 4.67123 0.00148 0.00000 -0.01160 -0.01108 4.66015 A1 2.05543 -0.00008 0.00000 0.00445 0.00489 2.06032 A2 2.09840 0.00008 0.00000 -0.01111 -0.01336 2.08504 A3 2.11740 0.00004 0.00000 0.00202 0.00344 2.12083 A4 2.05420 -0.00009 0.00000 0.00498 0.00508 2.05928 A5 2.10157 0.00012 0.00000 -0.01286 -0.01444 2.08713 A6 2.11620 0.00001 0.00000 0.00287 0.00383 2.12004 A7 2.12198 0.00000 0.00000 -0.00327 -0.00355 2.11843 A8 2.03993 0.00000 0.00000 0.00480 0.00493 2.04486 A9 2.12119 -0.00001 0.00000 -0.00159 -0.00146 2.11973 A10 2.10636 0.00009 0.00000 -0.00155 -0.00151 2.10484 A11 2.12491 -0.00005 0.00000 -0.00234 -0.00236 2.12255 A12 2.05191 -0.00004 0.00000 0.00389 0.00387 2.05578 A13 2.10634 0.00008 0.00000 -0.00173 -0.00174 2.10460 A14 2.05202 -0.00004 0.00000 0.00387 0.00388 2.05589 A15 2.12482 -0.00005 0.00000 -0.00214 -0.00214 2.12268 A16 2.12173 0.00000 0.00000 -0.00308 -0.00345 2.11827 A17 2.04036 0.00001 0.00000 0.00454 0.00473 2.04509 A18 2.12101 0.00000 0.00000 -0.00152 -0.00134 2.11968 A19 2.12235 0.00014 0.00000 -0.00992 -0.00966 2.11269 A20 1.57574 0.00093 0.00000 0.03383 0.03432 1.61006 A21 2.17810 0.00010 0.00000 -0.01075 -0.01261 2.16549 A22 1.98674 -0.00019 0.00000 -0.01758 -0.01804 1.96870 A23 1.94746 0.00004 0.00000 0.00184 0.00084 1.94830 A24 2.12392 0.00013 0.00000 -0.01014 -0.01002 2.11389 A25 1.55611 0.00106 0.00000 0.05009 0.05110 1.60721 A26 2.18360 0.00002 0.00000 -0.01339 -0.01626 2.16735 A27 2.01779 -0.00039 0.00000 -0.05474 -0.05509 1.96270 A28 1.94770 0.00004 0.00000 0.00213 0.00073 1.94843 A29 1.25287 -0.00115 0.00000 0.03732 0.03606 1.28892 A30 1.98183 0.00006 0.00000 -0.00241 -0.00182 1.98000 A31 1.84185 0.00027 0.00000 0.04586 0.04509 1.88695 A32 1.16807 -0.00068 0.00000 0.02924 0.03060 1.19866 A33 1.99728 0.00006 0.00000 -0.02899 -0.02894 1.96834 A34 1.84560 0.00025 0.00000 0.04010 0.03918 1.88477 A35 1.16096 -0.00063 0.00000 0.03741 0.03719 1.19815 A36 2.27643 -0.00001 0.00000 -0.04582 -0.04620 2.23023 A37 2.43930 -0.00022 0.00000 -0.01816 -0.01952 2.41978 A38 2.42968 -0.00028 0.00000 0.00256 0.00261 2.43229 A39 1.44886 0.00033 0.00000 0.03945 0.03918 1.48803 A40 1.44376 0.00037 0.00000 0.04614 0.04573 1.48948 A41 0.89458 -0.00013 0.00000 0.02669 0.02913 0.92371 D1 -0.00533 -0.00001 0.00000 0.00921 0.00924 0.00391 D2 2.97795 0.00028 0.00000 -0.02552 -0.02505 2.95290 D3 -2.98357 -0.00027 0.00000 0.04040 0.03984 -2.94373 D4 -0.00029 0.00002 0.00000 0.00567 0.00555 0.00526 D5 0.02301 -0.00008 0.00000 0.00080 0.00085 0.02386 D6 -3.13247 -0.00008 0.00000 -0.00377 -0.00375 -3.13622 D7 2.99938 0.00019 0.00000 -0.03204 -0.03207 2.96731 D8 -0.15611 0.00019 0.00000 -0.03661 -0.03666 -0.19277 D9 2.90903 0.00023 0.00000 -0.06725 -0.06677 2.84226 D10 0.84048 -0.00024 0.00000 -0.06616 -0.06544 0.77504 D11 -0.53891 0.00142 0.00000 -0.14685 -0.14596 -0.68487 D12 -0.06332 -0.00003 0.00000 -0.03510 -0.03513 -0.09845 D13 -2.13186 -0.00050 0.00000 -0.03401 -0.03380 -2.16567 D14 2.77193 0.00116 0.00000 -0.11470 -0.11433 2.65761 D15 -0.01543 0.00010 0.00000 -0.01379 -0.01384 -0.02926 D16 3.13975 0.00009 0.00000 -0.00850 -0.00856 3.13120 D17 -2.99731 -0.00021 0.00000 0.02275 0.02287 -2.97444 D18 0.15787 -0.00021 0.00000 0.02804 0.02815 0.18602 D19 -2.90884 -0.00033 0.00000 0.07002 0.06968 -2.83916 D20 -0.81561 -0.00003 0.00000 0.03490 0.03475 -0.78086 D21 0.50620 -0.00121 0.00000 0.17235 0.17115 0.67735 D22 0.06875 -0.00004 0.00000 0.03416 0.03419 0.10294 D23 2.16197 0.00026 0.00000 -0.00096 -0.00073 2.16125 D24 -2.79940 -0.00092 0.00000 0.13649 0.13566 -2.66373 D25 0.01936 -0.00009 0.00000 0.00797 0.00798 0.02734 D26 -3.12635 -0.00003 0.00000 0.00734 0.00733 -3.11902 D27 -3.13644 -0.00008 0.00000 0.00248 0.00252 -3.13393 D28 0.00102 -0.00003 0.00000 0.00186 0.00187 0.00289 D29 -0.00137 0.00000 0.00000 0.00266 0.00264 0.00127 D30 3.13645 0.00005 0.00000 0.00175 0.00172 3.13817 D31 -3.13901 -0.00006 0.00000 0.00327 0.00328 -3.13573 D32 -0.00119 0.00000 0.00000 0.00236 0.00236 0.00117 D33 -0.02019 0.00008 0.00000 -0.00692 -0.00694 -0.02714 D34 3.13593 0.00008 0.00000 -0.00219 -0.00220 3.13373 D35 3.12533 0.00003 0.00000 -0.00598 -0.00600 3.11933 D36 -0.00173 0.00003 0.00000 -0.00125 -0.00126 -0.00299 D37 -0.90276 0.00070 0.00000 0.03330 0.03396 -0.86880 D38 1.00607 0.00035 0.00000 0.01456 0.01506 1.02113 D39 -2.68006 0.00076 0.00000 -0.00507 -0.00558 -2.68564 D40 -1.36774 0.00073 0.00000 0.02875 0.03001 -1.33773 D41 -3.08621 0.00010 0.00000 0.03177 0.03228 -3.05393 D42 -1.17739 -0.00024 0.00000 0.01304 0.01339 -1.16400 D43 1.41967 0.00016 0.00000 -0.00659 -0.00725 1.41242 D44 2.73199 0.00014 0.00000 0.02723 0.02834 2.76032 D45 0.90239 -0.00075 0.00000 -0.03249 -0.03250 0.86990 D46 -0.98622 -0.00038 0.00000 -0.04932 -0.04852 -1.03473 D47 2.67463 -0.00078 0.00000 0.01391 0.01491 2.68954 D48 1.37308 -0.00083 0.00000 -0.03411 -0.03393 1.33915 D49 3.08653 -0.00012 0.00000 -0.03284 -0.03371 3.05282 D50 1.19792 0.00025 0.00000 -0.04967 -0.04973 1.14819 D51 -1.42442 -0.00015 0.00000 0.01356 0.01370 -1.41072 D52 -2.72597 -0.00019 0.00000 -0.03446 -0.03514 -2.76111 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.206998 0.001800 NO RMS Displacement 0.044315 0.001200 NO Predicted change in Energy= 1.373129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652613 0.701447 -0.685392 2 6 0 0.667211 -0.755564 -0.622218 3 6 0 1.813913 -1.401446 0.003168 4 6 0 2.855351 -0.679494 0.483044 5 6 0 2.841999 0.766950 0.417162 6 6 0 1.787000 1.422775 -0.124234 7 6 0 -0.503243 1.351123 -1.049876 8 6 0 -0.471576 -1.459815 -0.933535 9 1 0 1.806244 -2.490201 0.052030 10 1 0 3.724035 -1.159495 0.932657 11 1 0 3.701732 1.301800 0.819495 12 1 0 1.758969 2.511136 -0.174441 13 1 0 -0.638900 2.407741 -0.846598 14 1 0 -0.587804 -2.496393 -0.637646 15 8 0 -1.433974 0.035420 1.701269 16 8 0 -3.133888 -0.052731 -0.212534 17 16 0 -1.814044 -0.013279 0.328327 18 1 0 -1.153465 -1.193503 -1.735776 19 1 0 -1.177889 1.003029 -1.826620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458453 0.000000 3 C 2.498978 1.457119 0.000000 4 C 2.850315 2.452620 1.355024 0.000000 5 C 2.452208 2.850976 2.435219 1.448005 0.000000 6 C 1.456724 2.499416 2.827221 2.435097 1.355079 7 C 1.375112 2.447650 3.748967 4.213479 3.699203 8 C 2.448761 1.374673 2.470684 3.699195 4.214576 9 H 3.472934 2.181964 1.089878 2.136600 3.437316 10 H 3.938886 3.453255 2.138003 1.089571 2.180576 11 H 3.452859 3.939492 3.396732 2.180616 1.089531 12 H 2.181757 3.473293 3.916996 3.437216 2.136617 13 H 2.146027 3.429690 4.609588 4.848583 4.050425 14 H 3.430321 2.146110 2.716210 4.051221 4.850318 15 O 3.239381 3.230979 3.936610 4.515914 4.524159 16 O 3.889726 3.887180 5.132864 6.061983 6.064620 17 S 2.760952 2.758831 3.898051 4.719219 4.721799 18 H 2.820650 2.178684 3.445650 4.610638 4.943911 19 H 2.178094 2.819154 4.252118 4.942920 4.609750 6 7 8 9 10 6 C 0.000000 7 C 2.471267 0.000000 8 C 3.750395 2.813524 0.000000 9 H 3.916992 4.615593 2.687284 0.000000 10 H 3.396652 5.301276 4.601741 2.494836 0.000000 11 H 2.138097 4.602043 5.302465 4.308265 2.463996 12 H 1.089878 2.688795 4.617359 5.006685 4.308211 13 H 2.716055 1.084511 3.872150 5.547620 5.909833 14 H 4.611201 3.870461 1.084230 2.491416 4.779656 15 O 3.953719 3.188438 3.178699 4.426936 5.350108 16 O 5.138098 3.097134 3.096390 5.515084 7.040419 17 S 3.903150 2.340777 2.342430 4.395220 5.687648 18 H 4.253036 2.714475 1.086041 3.692906 5.559830 19 H 3.444542 1.086116 2.713316 4.963570 6.026523 11 12 13 14 15 11 H 0.000000 12 H 2.494941 0.000000 13 H 4.779127 2.492440 0.000000 14 H 5.911823 5.549527 4.908850 0.000000 15 O 5.362530 4.454475 3.570949 3.549169 0.000000 16 O 7.044540 5.524030 3.561029 3.554539 2.561272 17 S 5.691613 4.403619 2.936452 2.933022 1.425410 18 H 6.027345 4.964311 3.744913 1.795379 3.660903 19 H 5.558947 3.691776 1.795596 3.742702 3.667130 16 17 18 19 16 O 0.000000 17 S 1.426911 0.000000 18 H 2.746580 2.467754 0.000000 19 H 2.746968 2.466043 2.198546 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 -0.658987 -0.735463 -0.639445 2 6 0 -0.655603 0.722946 -0.650310 3 6 0 -1.799284 1.413761 -0.068963 4 6 0 -2.853859 0.729931 0.437333 5 6 0 -2.858332 -0.718047 0.444947 6 6 0 -1.807184 -1.413403 -0.052857 7 6 0 0.491578 -1.416932 -0.959961 8 6 0 0.494651 1.396465 -0.986485 9 1 0 -1.778194 2.503417 -0.075260 10 1 0 -3.720168 1.242758 0.854087 11 1 0 -3.728186 -1.221196 0.865984 12 1 0 -1.792562 -2.503170 -0.047598 13 1 0 0.612060 -2.463449 -0.702177 14 1 0 0.621522 2.445227 -0.742445 15 8 0 1.415512 0.025258 1.729383 16 8 0 3.132632 -0.004733 -0.170805 17 16 0 1.807838 -0.000484 0.359269 18 1 0 1.179902 1.081420 -1.767934 19 1 0 1.177180 -1.117026 -1.747143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258470 0.7021309 0.6542456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9914942663 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.027998 0.000793 0.004020 Ang= 3.24 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) = 0.386582854838E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004017041 -0.003416278 0.002085159 2 6 0.004577649 0.003571459 0.001783428 3 6 -0.001488029 0.000031703 -0.001316353 4 6 0.000773822 0.001688603 0.000249186 5 6 0.000780182 -0.001637075 0.000369809 6 6 -0.001408371 -0.000135782 -0.001128014 7 6 -0.005810268 0.000708540 0.000986100 8 6 -0.006467852 -0.000446620 0.001486999 9 1 -0.000022237 0.000029887 0.000028291 10 1 -0.000046940 0.000027997 0.000030065 11 1 -0.000039862 -0.000025772 0.000027499 12 1 -0.000029090 -0.000032732 0.000030970 13 1 0.000127548 0.000063867 -0.000101336 14 1 0.000304593 -0.000273488 -0.000263123 15 8 -0.000293837 0.000185375 -0.000405882 16 8 0.000480544 0.000121582 -0.000047705 17 16 0.003516603 -0.000389943 -0.002053963 18 1 0.000605773 -0.000255930 -0.000929721 19 1 0.000422728 0.000184607 -0.000831410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467852 RMS 0.001789025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004198800 RMS 0.000743064 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02941 0.00460 0.00545 0.00667 0.00806 Eigenvalues --- 0.00846 0.01041 0.01229 0.01525 0.01609 Eigenvalues --- 0.01712 0.01943 0.02048 0.02222 0.02293 Eigenvalues --- 0.02541 0.02864 0.03010 0.03131 0.03449 Eigenvalues --- 0.03499 0.04198 0.06422 0.07859 0.09990 Eigenvalues --- 0.10368 0.10909 0.11039 0.11057 0.11344 Eigenvalues --- 0.14727 0.14816 0.15983 0.22874 0.23506 Eigenvalues --- 0.25871 0.26179 0.27011 0.27114 0.27491 Eigenvalues --- 0.27968 0.30086 0.37041 0.38484 0.42091 Eigenvalues --- 0.50038 0.52705 0.58191 0.62335 0.64754 Eigenvalues --- 0.70991 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52931 -0.50602 0.30569 -0.30229 0.25019 D14 R21 R22 A29 A36 1 -0.24657 -0.11777 -0.11134 0.10704 -0.07945 RFO step: Lambda0=6.449079562D-04 Lambda=-2.72588658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01501904 RMS(Int)= 0.00020937 Iteration 2 RMS(Cart)= 0.00022533 RMS(Int)= 0.00008152 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75608 -0.00212 0.00000 0.00398 0.00390 2.75998 R2 2.75281 -0.00103 0.00000 0.00164 0.00163 2.75444 R3 2.59858 0.00398 0.00000 -0.00242 -0.00248 2.59610 R4 2.75356 -0.00117 0.00000 0.00101 0.00100 2.75456 R5 2.59776 0.00420 0.00000 -0.00216 -0.00217 2.59558 R6 2.56062 0.00083 0.00000 -0.00056 -0.00055 2.56007 R7 2.05957 -0.00003 0.00000 0.00006 0.00006 2.05963 R8 2.73633 -0.00145 0.00000 0.00022 0.00023 2.73657 R9 2.05899 -0.00004 0.00000 -0.00007 -0.00007 2.05892 R10 2.56073 0.00081 0.00000 -0.00062 -0.00062 2.56011 R11 2.05891 -0.00003 0.00000 0.00001 0.00001 2.05892 R12 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R13 2.04943 0.00003 0.00000 -0.00104 -0.00104 2.04839 R14 4.42343 -0.00216 0.00000 0.06257 0.06256 4.48599 R15 2.05246 0.00011 0.00000 -0.00046 -0.00045 2.05202 R16 2.04890 0.00016 0.00000 -0.00054 -0.00054 2.04836 R17 4.42655 -0.00217 0.00000 0.06813 0.06813 4.49469 R18 2.05232 0.00006 0.00000 -0.00065 -0.00059 2.05173 R19 2.69363 -0.00046 0.00000 -0.00364 -0.00364 2.68999 R20 2.69647 -0.00043 0.00000 -0.00286 -0.00286 2.69361 R21 4.66338 0.00005 0.00000 0.03028 0.03030 4.69368 R22 4.66015 0.00001 0.00000 0.03223 0.03226 4.69241 A1 2.06032 0.00019 0.00000 -0.00161 -0.00158 2.05873 A2 2.08504 -0.00008 0.00000 0.00816 0.00790 2.09294 A3 2.12083 -0.00011 0.00000 -0.00325 -0.00317 2.11766 A4 2.05928 0.00031 0.00000 -0.00061 -0.00060 2.05868 A5 2.08713 -0.00026 0.00000 0.00614 0.00594 2.09307 A6 2.12004 -0.00006 0.00000 -0.00250 -0.00244 2.11760 A7 2.11843 0.00004 0.00000 0.00103 0.00102 2.11945 A8 2.04486 -0.00003 0.00000 -0.00068 -0.00067 2.04419 A9 2.11973 -0.00001 0.00000 -0.00033 -0.00032 2.11941 A10 2.10484 -0.00031 0.00000 -0.00009 -0.00009 2.10476 A11 2.12255 0.00016 0.00000 0.00031 0.00031 2.12286 A12 2.05578 0.00014 0.00000 -0.00022 -0.00022 2.05556 A13 2.10460 -0.00029 0.00000 0.00017 0.00017 2.10477 A14 2.05589 0.00013 0.00000 -0.00033 -0.00032 2.05557 A15 2.12268 0.00016 0.00000 0.00015 0.00016 2.12284 A16 2.11827 0.00005 0.00000 0.00119 0.00116 2.11944 A17 2.04509 -0.00004 0.00000 -0.00088 -0.00087 2.04422 A18 2.11968 -0.00001 0.00000 -0.00028 -0.00027 2.11941 A19 2.11269 -0.00003 0.00000 0.00306 0.00310 2.11579 A20 1.61006 -0.00064 0.00000 -0.01890 -0.01883 1.59123 A21 2.16549 -0.00054 0.00000 0.00164 0.00142 2.16691 A22 1.96870 0.00040 0.00000 0.01071 0.01065 1.97936 A23 1.94830 0.00031 0.00000 0.00328 0.00318 1.95148 A24 2.11389 -0.00012 0.00000 0.00171 0.00180 2.11569 A25 1.60721 -0.00061 0.00000 -0.01743 -0.01737 1.58983 A26 2.16735 -0.00064 0.00000 0.00030 0.00012 2.16746 A27 1.96270 0.00059 0.00000 0.01987 0.01981 1.98251 A28 1.94843 0.00040 0.00000 0.00324 0.00320 1.95163 A29 1.28892 0.00106 0.00000 -0.01258 -0.01271 1.27621 A30 1.98000 0.00000 0.00000 0.00317 0.00323 1.98323 A31 1.88695 -0.00050 0.00000 -0.02491 -0.02506 1.86188 A32 1.19866 0.00045 0.00000 -0.01468 -0.01459 1.18407 A33 1.96834 0.00016 0.00000 0.02174 0.02168 1.99002 A34 1.88477 -0.00041 0.00000 -0.02150 -0.02170 1.86308 A35 1.19815 0.00050 0.00000 -0.01467 -0.01461 1.18353 A36 2.23023 0.00009 0.00000 0.01834 0.01825 2.24847 A37 2.41978 0.00025 0.00000 0.01804 0.01790 2.43768 A38 2.43229 0.00010 0.00000 -0.00125 -0.00123 2.43106 A39 1.48803 -0.00026 0.00000 -0.02068 -0.02084 1.46719 A40 1.48948 -0.00036 0.00000 -0.02312 -0.02327 1.46622 A41 0.92371 0.00006 0.00000 -0.01368 -0.01348 0.91023 D1 0.00391 -0.00003 0.00000 -0.00458 -0.00458 -0.00068 D2 2.95290 -0.00005 0.00000 0.01236 0.01243 2.96534 D3 -2.94373 -0.00004 0.00000 -0.02280 -0.02291 -2.96664 D4 0.00526 -0.00005 0.00000 -0.00586 -0.00589 -0.00062 D5 0.02386 0.00003 0.00000 0.00163 0.00165 0.02551 D6 -3.13622 0.00004 0.00000 0.00309 0.00310 -3.13312 D7 2.96731 0.00004 0.00000 0.02158 0.02154 2.98885 D8 -0.19277 0.00005 0.00000 0.02304 0.02300 -0.16977 D9 2.84226 0.00000 0.00000 0.02431 0.02438 2.86664 D10 0.77504 -0.00003 0.00000 0.02340 0.02347 0.79851 D11 -0.68487 -0.00081 0.00000 0.05114 0.05122 -0.63365 D12 -0.09845 -0.00004 0.00000 0.00519 0.00518 -0.09327 D13 -2.16567 -0.00007 0.00000 0.00428 0.00428 -2.16139 D14 2.65761 -0.00086 0.00000 0.03202 0.03203 2.68964 D15 -0.02926 0.00002 0.00000 0.00473 0.00472 -0.02454 D16 3.13120 -0.00003 0.00000 0.00285 0.00283 3.13403 D17 -2.97444 0.00006 0.00000 -0.01355 -0.01352 -2.98796 D18 0.18602 0.00001 0.00000 -0.01544 -0.01541 0.17061 D19 -2.83916 -0.00016 0.00000 -0.02746 -0.02753 -2.86669 D20 -0.78086 0.00009 0.00000 -0.01480 -0.01487 -0.79573 D21 0.67735 0.00095 0.00000 -0.04588 -0.04594 0.63141 D22 0.10294 -0.00014 0.00000 -0.00966 -0.00967 0.09327 D23 2.16125 0.00012 0.00000 0.00301 0.00299 2.16423 D24 -2.66373 0.00097 0.00000 -0.02808 -0.02808 -2.69182 D25 0.02734 0.00000 0.00000 -0.00173 -0.00172 0.02562 D26 -3.11902 -0.00005 0.00000 -0.00200 -0.00200 -3.12102 D27 -3.13393 0.00004 0.00000 0.00023 0.00025 -3.13368 D28 0.00289 0.00000 0.00000 -0.00004 -0.00004 0.00286 D29 0.00127 -0.00001 0.00000 -0.00143 -0.00144 -0.00017 D30 3.13817 -0.00004 0.00000 -0.00156 -0.00157 3.13660 D31 -3.13573 0.00003 0.00000 -0.00117 -0.00117 -3.13690 D32 0.00117 0.00001 0.00000 -0.00130 -0.00130 -0.00013 D33 -0.02714 0.00000 0.00000 0.00142 0.00140 -0.02573 D34 3.13373 -0.00001 0.00000 -0.00009 -0.00011 3.13362 D35 3.11933 0.00003 0.00000 0.00155 0.00154 3.12087 D36 -0.00299 0.00002 0.00000 0.00004 0.00003 -0.00296 D37 -0.86880 -0.00051 0.00000 -0.01323 -0.01310 -0.88190 D38 1.02113 0.00004 0.00000 0.00568 0.00572 1.02685 D39 -2.68564 -0.00046 0.00000 0.00781 0.00762 -2.67802 D40 -1.33773 -0.00033 0.00000 -0.01046 -0.01039 -1.34812 D41 -3.05393 -0.00027 0.00000 -0.01015 -0.01000 -3.06392 D42 -1.16400 0.00029 0.00000 0.00876 0.00882 -1.15517 D43 1.41242 -0.00022 0.00000 0.01089 0.01072 1.42314 D44 2.76032 -0.00008 0.00000 -0.00739 -0.00729 2.75304 D45 0.86990 0.00051 0.00000 0.01192 0.01184 0.88173 D46 -1.03473 0.00016 0.00000 0.01627 0.01637 -1.01837 D47 2.68954 0.00034 0.00000 -0.01345 -0.01325 2.67629 D48 1.33915 0.00035 0.00000 0.00920 0.00917 1.34833 D49 3.05282 0.00025 0.00000 0.01127 0.01110 3.06392 D50 1.14819 -0.00009 0.00000 0.01561 0.01563 1.16382 D51 -1.41072 0.00008 0.00000 -0.01411 -0.01399 -1.42471 D52 -2.76111 0.00009 0.00000 0.00854 0.00844 -2.75267 Item Value Threshold Converged? Maximum Force 0.004199 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.066373 0.001800 NO RMS Displacement 0.015020 0.001200 NO Predicted change in Energy= 1.920250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646489 0.700445 -0.681021 2 6 0 0.663260 -0.758669 -0.619260 3 6 0 1.814216 -1.403125 0.000999 4 6 0 2.854321 -0.680615 0.482096 5 6 0 2.837404 0.766139 0.421327 6 6 0 1.781266 1.421308 -0.117821 7 6 0 -0.497736 1.356883 -1.064631 8 6 0 -0.465139 -1.471236 -0.944116 9 1 0 1.809350 -2.492080 0.046345 10 1 0 3.724653 -1.159857 0.929229 11 1 0 3.695817 1.301383 0.825955 12 1 0 1.750935 2.509829 -0.163881 13 1 0 -0.625175 2.417671 -0.881722 14 1 0 -0.567984 -2.515415 -0.671992 15 8 0 -1.440012 0.060468 1.728587 16 8 0 -3.125040 -0.047818 -0.208256 17 16 0 -1.817425 -0.010657 0.357891 18 1 0 -1.160788 -1.188119 -1.728159 19 1 0 -1.184129 0.992963 -1.823290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460517 0.000000 3 C 2.500748 1.457650 0.000000 4 C 2.852138 2.453533 1.354730 0.000000 5 C 2.453486 2.852150 2.435014 1.448128 0.000000 6 C 1.457586 2.500735 2.827123 2.435042 1.354752 7 C 1.373797 2.453941 3.754774 4.216639 3.698677 8 C 2.453800 1.373524 2.468469 3.698375 4.216287 9 H 3.474698 2.182033 1.089910 2.136177 3.437077 10 H 3.940650 3.454113 2.137887 1.089532 2.180513 11 H 3.454057 3.940668 3.396372 2.180521 1.089534 12 H 2.181996 3.474692 3.916937 3.437103 2.136197 13 H 2.146223 3.437744 4.618257 4.854510 4.051536 14 H 3.437554 2.145903 2.713850 4.050998 4.853927 15 O 3.251041 3.256858 3.964425 4.532575 4.528045 16 O 3.873994 3.876268 5.126099 6.052253 6.050590 17 S 2.766926 2.769142 3.905785 4.721174 4.719626 18 H 2.815923 2.177438 3.447733 4.611278 4.942161 19 H 2.177500 2.816158 4.249627 4.942139 4.611126 6 7 8 9 10 6 C 0.000000 7 C 2.468695 0.000000 8 C 3.754452 2.830873 0.000000 9 H 3.916931 4.622924 2.682617 0.000000 10 H 3.396393 5.304529 4.600080 2.494532 0.000000 11 H 2.137896 4.600357 5.304161 4.307774 2.463575 12 H 1.089917 2.682752 4.622622 5.006666 4.307789 13 H 2.714266 1.083960 3.892699 5.558226 5.916017 14 H 4.617778 3.892786 1.083945 2.483600 4.777885 15 O 3.954458 3.220348 3.231074 4.461367 5.366743 16 O 5.122338 3.099884 3.105266 5.512481 7.031984 17 S 3.902231 2.373882 2.378485 4.405454 5.688737 18 H 4.249468 2.712368 1.085728 3.697418 5.561479 19 H 3.447560 1.085880 2.713332 4.960038 6.025540 11 12 13 14 15 11 H 0.000000 12 H 2.494530 0.000000 13 H 4.778413 2.483886 0.000000 14 H 5.915386 5.557755 4.937873 0.000000 15 O 5.360164 4.445554 3.610274 3.627448 0.000000 16 O 7.029511 5.506238 3.575124 3.583660 2.569515 17 S 5.686508 4.399806 2.975715 2.982545 1.423484 18 H 6.025590 4.959830 3.742333 1.796836 3.685923 19 H 5.561250 3.697178 1.796879 3.743506 3.681149 16 17 18 19 16 O 0.000000 17 S 1.425398 0.000000 18 H 2.732888 2.483786 0.000000 19 H 2.731061 2.483117 2.183280 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 -0.654571 -0.725341 -0.649502 2 6 0 -0.657187 0.735151 -0.641413 3 6 0 -1.804355 1.413118 -0.050557 4 6 0 -2.853592 0.718916 0.451915 5 6 0 -2.850712 -0.729190 0.444364 6 6 0 -1.798808 -1.413961 -0.065481 7 6 0 0.484739 -1.406519 -1.003462 8 6 0 0.479575 1.424301 -0.986977 9 1 0 -1.788922 2.502905 -0.045186 10 1 0 -3.721046 1.222700 0.877126 11 1 0 -3.716091 -1.240838 0.864388 12 1 0 -1.779039 -2.503682 -0.071419 13 1 0 0.600908 -2.461058 -0.781155 14 1 0 0.591570 2.476725 -0.752886 15 8 0 1.427850 -0.017561 1.744624 16 8 0 3.122116 0.003102 -0.187071 17 16 0 1.811794 -0.000521 0.374003 18 1 0 1.175732 1.105819 -1.756873 19 1 0 1.177925 -1.077410 -1.771782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9984626 0.7006483 0.6546169 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6113400260 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007929 -0.001028 -0.000881 Ang= -0.92 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) = 0.398861435843E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873894 0.000742249 -0.000425376 2 6 -0.000816077 -0.000711646 -0.000304833 3 6 0.000318762 -0.000021041 0.000280670 4 6 -0.000149229 -0.000361781 -0.000045362 5 6 -0.000165660 0.000350816 -0.000076502 6 6 0.000314787 0.000048571 0.000258646 7 6 0.001469977 -0.000022291 -0.000473626 8 6 0.001431563 -0.000060373 -0.000469412 9 1 0.000003239 -0.000005343 -0.000002949 10 1 0.000009425 -0.000003664 -0.000006320 11 1 0.000009574 0.000004688 -0.000003405 12 1 0.000001091 0.000006154 -0.000000879 13 1 -0.000041180 -0.000029985 0.000016257 14 1 -0.000079332 0.000038767 0.000030095 15 8 0.000111713 -0.000078353 0.000066020 16 8 -0.000131832 -0.000047240 0.000033099 17 16 -0.001043021 0.000122141 0.000619560 18 1 -0.000203348 0.000095513 0.000246133 19 1 -0.000166561 -0.000067183 0.000258182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469977 RMS 0.000415340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817147 RMS 0.000169480 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03964 0.00477 0.00549 0.00679 0.00812 Eigenvalues --- 0.00841 0.01041 0.01242 0.01515 0.01591 Eigenvalues --- 0.01728 0.01944 0.02180 0.02222 0.02295 Eigenvalues --- 0.02543 0.02864 0.03028 0.03175 0.03459 Eigenvalues --- 0.03514 0.04280 0.06433 0.07882 0.10076 Eigenvalues --- 0.10369 0.10910 0.11039 0.11058 0.11355 Eigenvalues --- 0.14727 0.14818 0.15999 0.22885 0.23516 Eigenvalues --- 0.25872 0.26180 0.27015 0.27117 0.27492 Eigenvalues --- 0.27968 0.30094 0.37071 0.38486 0.42092 Eigenvalues --- 0.50038 0.52705 0.58202 0.62347 0.64755 Eigenvalues --- 0.70992 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D14 1 -0.52628 -0.51791 -0.30206 0.29942 -0.24517 D24 R22 R21 A29 R3 1 0.24341 -0.11392 -0.11354 0.11135 0.08596 RFO step: Lambda0=3.905893140D-05 Lambda=-1.48383251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00364786 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75998 0.00047 0.00000 -0.00117 -0.00117 2.75880 R2 2.75444 0.00025 0.00000 -0.00051 -0.00051 2.75393 R3 2.59610 -0.00082 0.00000 0.00090 0.00090 2.59700 R4 2.75456 0.00026 0.00000 -0.00058 -0.00058 2.75398 R5 2.59558 -0.00072 0.00000 0.00127 0.00127 2.59685 R6 2.56007 -0.00016 0.00000 0.00031 0.00031 2.56038 R7 2.05963 0.00001 0.00000 -0.00003 -0.00003 2.05960 R8 2.73657 0.00032 0.00000 -0.00025 -0.00025 2.73631 R9 2.05892 0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56011 -0.00016 0.00000 0.00028 0.00028 2.56039 R11 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05964 0.00001 0.00000 -0.00004 -0.00004 2.05960 R13 2.04839 -0.00002 0.00000 0.00009 0.00009 2.04848 R14 4.48599 0.00068 0.00000 -0.01082 -0.01082 4.47516 R15 2.05202 -0.00001 0.00000 0.00005 0.00005 2.05207 R16 2.04836 -0.00002 0.00000 0.00009 0.00009 2.04845 R17 4.49469 0.00062 0.00000 -0.01814 -0.01815 4.47654 R18 2.05173 0.00003 0.00000 0.00027 0.00027 2.05200 R19 2.68999 0.00009 0.00000 0.00077 0.00077 2.69076 R20 2.69361 0.00011 0.00000 0.00054 0.00054 2.69415 R21 4.69368 -0.00002 0.00000 -0.00799 -0.00799 4.68569 R22 4.69241 -0.00001 0.00000 -0.00672 -0.00672 4.68569 A1 2.05873 -0.00005 0.00000 0.00035 0.00036 2.05909 A2 2.09294 0.00003 0.00000 -0.00166 -0.00168 2.09127 A3 2.11766 0.00002 0.00000 0.00079 0.00079 2.11845 A4 2.05868 -0.00005 0.00000 0.00035 0.00035 2.05903 A5 2.09307 0.00002 0.00000 -0.00168 -0.00168 2.09139 A6 2.11760 0.00004 0.00000 0.00080 0.00080 2.11840 A7 2.11945 -0.00002 0.00000 -0.00036 -0.00037 2.11908 A8 2.04419 0.00001 0.00000 0.00030 0.00030 2.04449 A9 2.11941 0.00001 0.00000 0.00007 0.00007 2.11948 A10 2.10476 0.00006 0.00000 0.00001 0.00001 2.10477 A11 2.12286 -0.00003 0.00000 -0.00012 -0.00012 2.12274 A12 2.05556 -0.00003 0.00000 0.00011 0.00011 2.05567 A13 2.10477 0.00007 0.00000 -0.00001 -0.00001 2.10476 A14 2.05557 -0.00003 0.00000 0.00011 0.00011 2.05567 A15 2.12284 -0.00004 0.00000 -0.00010 -0.00010 2.12274 A16 2.11944 -0.00001 0.00000 -0.00036 -0.00036 2.11907 A17 2.04422 0.00001 0.00000 0.00029 0.00029 2.04451 A18 2.11941 0.00001 0.00000 0.00007 0.00007 2.11947 A19 2.11579 -0.00002 0.00000 -0.00058 -0.00058 2.11521 A20 1.59123 0.00019 0.00000 0.00302 0.00302 1.59425 A21 2.16691 0.00017 0.00000 -0.00009 -0.00010 2.16681 A22 1.97936 -0.00010 0.00000 -0.00128 -0.00128 1.97807 A23 1.95148 -0.00007 0.00000 -0.00050 -0.00051 1.95097 A24 2.11569 0.00002 0.00000 -0.00045 -0.00044 2.11524 A25 1.58983 0.00018 0.00000 0.00412 0.00413 1.59396 A26 2.16746 0.00016 0.00000 -0.00043 -0.00044 2.16702 A27 1.98251 -0.00014 0.00000 -0.00416 -0.00416 1.97835 A28 1.95163 -0.00009 0.00000 -0.00067 -0.00067 1.95096 A29 1.27621 -0.00027 0.00000 0.00268 0.00267 1.27889 A30 1.98323 0.00000 0.00000 -0.00032 -0.00032 1.98291 A31 1.86188 0.00015 0.00000 0.00697 0.00696 1.86884 A32 1.18407 -0.00012 0.00000 0.00252 0.00252 1.18660 A33 1.99002 -0.00007 0.00000 -0.00766 -0.00766 1.98236 A34 1.86308 0.00010 0.00000 0.00589 0.00588 1.86895 A35 1.18353 -0.00012 0.00000 0.00293 0.00293 1.18646 A36 2.24847 -0.00001 0.00000 -0.00387 -0.00389 2.24458 A37 2.43768 -0.00009 0.00000 -0.00658 -0.00659 2.43109 A38 2.43106 -0.00003 0.00000 0.00067 0.00067 2.43173 A39 1.46719 0.00007 0.00000 0.00597 0.00596 1.47316 A40 1.46622 0.00010 0.00000 0.00688 0.00687 1.47309 A41 0.91023 -0.00001 0.00000 0.00216 0.00216 0.91239 D1 -0.00068 0.00000 0.00000 0.00063 0.00063 -0.00005 D2 2.96534 0.00002 0.00000 -0.00255 -0.00255 2.96279 D3 -2.96664 -0.00001 0.00000 0.00384 0.00384 -2.96280 D4 -0.00062 0.00001 0.00000 0.00066 0.00066 0.00003 D5 0.02551 -0.00001 0.00000 -0.00010 -0.00010 0.02540 D6 -3.13312 -0.00001 0.00000 -0.00022 -0.00022 -3.13334 D7 2.98885 0.00000 0.00000 -0.00362 -0.00362 2.98523 D8 -0.16977 0.00000 0.00000 -0.00374 -0.00374 -0.17352 D9 2.86664 0.00000 0.00000 -0.00460 -0.00460 2.86204 D10 0.79851 0.00000 0.00000 -0.00495 -0.00495 0.79357 D11 -0.63365 0.00027 0.00000 -0.00889 -0.00889 -0.64254 D12 -0.09327 0.00000 0.00000 -0.00122 -0.00122 -0.09449 D13 -2.16139 0.00000 0.00000 -0.00157 -0.00157 -2.16296 D14 2.68964 0.00027 0.00000 -0.00551 -0.00551 2.68412 D15 -0.02454 0.00000 0.00000 -0.00079 -0.00079 -0.02533 D16 3.13403 0.00001 0.00000 -0.00062 -0.00062 3.13341 D17 -2.98796 -0.00001 0.00000 0.00270 0.00270 -2.98526 D18 0.17061 -0.00001 0.00000 0.00287 0.00287 0.17348 D19 -2.86669 0.00001 0.00000 0.00478 0.00478 -2.86191 D20 -0.79573 -0.00003 0.00000 0.00244 0.00244 -0.79329 D21 0.63141 -0.00028 0.00000 0.01044 0.01043 0.64184 D22 0.09327 0.00002 0.00000 0.00143 0.00143 0.09470 D23 2.16423 -0.00002 0.00000 -0.00091 -0.00091 2.16332 D24 -2.69182 -0.00027 0.00000 0.00709 0.00709 -2.68473 D25 0.02562 0.00000 0.00000 0.00039 0.00039 0.02602 D26 -3.12102 0.00001 0.00000 0.00034 0.00034 -3.12068 D27 -3.13368 -0.00001 0.00000 0.00022 0.00022 -3.13346 D28 0.00286 0.00000 0.00000 0.00017 0.00017 0.00303 D29 -0.00017 0.00000 0.00000 0.00016 0.00016 0.00000 D30 3.13660 0.00001 0.00000 0.00007 0.00007 3.13667 D31 -3.13690 -0.00001 0.00000 0.00021 0.00021 -3.13668 D32 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D33 -0.02573 0.00000 0.00000 -0.00030 -0.00030 -0.02604 D34 3.13362 0.00000 0.00000 -0.00018 -0.00018 3.13344 D35 3.12087 0.00000 0.00000 -0.00020 -0.00020 3.12066 D36 -0.00296 0.00000 0.00000 -0.00008 -0.00008 -0.00304 D37 -0.88190 0.00012 0.00000 0.00208 0.00209 -0.87981 D38 1.02685 -0.00006 0.00000 -0.00536 -0.00536 1.02149 D39 -2.67802 0.00011 0.00000 -0.00318 -0.00319 -2.68121 D40 -1.34812 0.00006 0.00000 0.00131 0.00131 -1.34681 D41 -3.06392 0.00007 0.00000 0.00153 0.00154 -3.06239 D42 -1.15517 -0.00011 0.00000 -0.00592 -0.00591 -1.16109 D43 1.42314 0.00005 0.00000 -0.00373 -0.00374 1.41939 D44 2.75304 0.00001 0.00000 0.00075 0.00076 2.75379 D45 0.88173 -0.00013 0.00000 -0.00193 -0.00194 0.87980 D46 -1.01837 -0.00004 0.00000 -0.00385 -0.00384 -1.02221 D47 2.67629 -0.00007 0.00000 0.00476 0.00477 2.68106 D48 1.34833 -0.00009 0.00000 -0.00148 -0.00148 1.34684 D49 3.06392 -0.00006 0.00000 -0.00156 -0.00156 3.06235 D50 1.16382 0.00003 0.00000 -0.00347 -0.00347 1.16035 D51 -1.42471 0.00001 0.00000 0.00513 0.00514 -1.41957 D52 -2.75267 -0.00001 0.00000 -0.00111 -0.00111 -2.75379 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.018262 0.001800 NO RMS Displacement 0.003650 0.001200 NO Predicted change in Energy= 1.212927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647989 0.700986 -0.681876 2 6 0 0.663940 -0.757478 -0.619244 3 6 0 1.813651 -1.402490 0.002028 4 6 0 2.854315 -0.680188 0.482683 5 6 0 2.838455 0.766387 0.420579 6 6 0 1.782673 1.421884 -0.119237 7 6 0 -0.498439 1.356170 -1.062748 8 6 0 -0.467393 -1.467879 -0.941467 9 1 0 1.807848 -2.491375 0.048537 10 1 0 3.724160 -1.159752 0.930427 11 1 0 3.697167 1.301484 0.824765 12 1 0 1.752985 2.510361 -0.166192 13 1 0 -0.627454 2.416253 -0.876587 14 1 0 -0.573373 -2.510623 -0.664883 15 8 0 -1.435881 0.050804 1.721877 16 8 0 -3.127895 -0.049934 -0.206913 17 16 0 -1.816569 -0.011782 0.351250 18 1 0 -1.159157 -1.187923 -1.730267 19 1 0 -1.182739 0.994595 -1.824452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500221 1.457345 0.000000 4 C 2.851616 2.453153 1.354892 0.000000 5 C 2.453126 2.851650 2.435044 1.447994 0.000000 6 C 1.457315 2.500238 2.827146 2.435042 1.354900 7 C 1.374273 2.452617 3.753627 4.216168 3.699049 8 C 2.452639 1.374195 2.469336 3.698974 4.216129 9 H 3.474183 2.181938 1.089893 2.136347 3.437089 10 H 3.940139 3.453729 2.137964 1.089535 2.180465 11 H 3.453701 3.940171 3.396469 2.180468 1.089533 12 H 2.181922 3.474197 3.916935 3.437087 2.136350 13 H 2.146347 3.436058 4.616683 4.853687 4.051817 14 H 3.436051 2.146286 2.714887 4.051722 4.853616 15 O 3.247041 3.247063 3.953404 4.525012 4.524973 16 O 3.879016 3.879258 5.127566 6.054717 6.054540 17 S 2.765761 2.766017 3.903143 4.720297 4.720128 18 H 2.816536 2.177921 3.447386 4.611171 4.942303 19 H 2.177901 2.816472 4.249753 4.942224 4.611100 6 7 8 9 10 6 C 0.000000 7 C 2.469414 0.000000 8 C 3.753610 2.826823 0.000000 9 H 3.916935 4.621420 2.684097 0.000000 10 H 3.396470 5.304050 4.600875 2.494635 0.000000 11 H 2.137971 4.600957 5.304008 4.307881 2.463650 12 H 1.089893 2.684190 4.621420 5.006644 4.307880 13 H 2.714970 1.084009 3.887970 5.556201 5.915205 14 H 4.616632 3.887931 1.083996 2.485870 4.778980 15 O 3.953309 3.215108 3.215240 4.447979 5.358905 16 O 5.127145 3.102196 3.102966 5.512480 7.033910 17 S 3.902731 2.368154 2.368883 4.401865 5.687966 18 H 4.249808 2.711925 1.085872 3.696789 5.561193 19 H 3.447318 1.085908 2.712040 4.960211 6.025631 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 4.779085 2.485962 0.000000 14 H 5.915126 5.556160 4.931719 0.000000 15 O 5.358842 4.447818 3.605679 3.605753 0.000000 16 O 7.033644 5.511783 3.575297 3.576354 2.567740 17 S 5.687721 4.401212 2.969333 2.970231 1.423889 18 H 6.025712 4.960262 3.741866 1.796586 3.678086 19 H 5.561116 3.696734 1.796636 3.741990 3.678488 16 17 18 19 16 O 0.000000 17 S 1.425684 0.000000 18 H 2.737070 2.479558 0.000000 19 H 2.736989 2.479560 2.184677 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 -0.655893 -0.729811 -0.645227 2 6 0 -0.656076 0.730084 -0.645083 3 6 0 -1.801870 1.413479 -0.058584 4 6 0 -2.852975 0.723695 0.446501 5 6 0 -2.852754 -0.724299 0.446376 6 6 0 -1.801429 -1.413667 -0.058837 7 6 0 0.485233 -1.413043 -0.991134 8 6 0 0.484720 1.413780 -0.990852 9 1 0 -1.784295 2.503230 -0.058627 10 1 0 -3.719832 1.231352 0.868318 11 1 0 -3.719449 -1.232298 0.868110 12 1 0 -1.783510 -2.503413 -0.059053 13 1 0 0.601551 -2.465517 -0.759092 14 1 0 0.600737 2.466202 -0.758484 15 8 0 1.422269 0.000115 1.740507 16 8 0 3.125481 -0.000079 -0.181045 17 16 0 1.810878 -0.000138 0.370673 18 1 0 1.177518 1.092862 -1.762966 19 1 0 1.177506 -1.091815 -1.763641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049247 0.7010917 0.6546199 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7058299671 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003376 0.000355 0.000375 Ang= 0.39 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) = 0.400169981430E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067595 0.000047928 -0.000035462 2 6 -0.000019810 -0.000034044 -0.000019449 3 6 0.000017539 -0.000002973 0.000018319 4 6 -0.000007027 -0.000022148 -0.000000295 5 6 -0.000010246 0.000023031 -0.000003075 6 6 0.000019991 0.000006173 0.000022051 7 6 0.000121125 -0.000003887 -0.000047158 8 6 0.000063218 -0.000001052 -0.000036454 9 1 0.000000521 -0.000000786 -0.000000337 10 1 0.000000879 -0.000000314 -0.000000454 11 1 0.000001076 0.000000367 -0.000000665 12 1 0.000000630 0.000000628 -0.000001052 13 1 -0.000008400 -0.000006737 0.000005266 14 1 -0.000006214 -0.000000568 0.000001120 15 8 0.000005259 0.000009819 0.000015406 16 8 -0.000017689 0.000002466 0.000003413 17 16 -0.000068559 -0.000019497 0.000039993 18 1 -0.000009944 0.000004947 0.000011202 19 1 -0.000014754 -0.000003350 0.000027633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121125 RMS 0.000027737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061545 RMS 0.000012009 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03605 0.00475 0.00549 0.00662 0.00788 Eigenvalues --- 0.00824 0.01040 0.01245 0.01477 0.01571 Eigenvalues --- 0.01727 0.01943 0.02210 0.02224 0.02298 Eigenvalues --- 0.02544 0.02864 0.03033 0.03195 0.03464 Eigenvalues --- 0.03516 0.04278 0.06427 0.07878 0.10114 Eigenvalues --- 0.10371 0.10910 0.11039 0.11060 0.11354 Eigenvalues --- 0.14727 0.14819 0.15997 0.22883 0.23518 Eigenvalues --- 0.25874 0.26180 0.27018 0.27117 0.27492 Eigenvalues --- 0.27968 0.30104 0.37151 0.38487 0.42094 Eigenvalues --- 0.50038 0.52710 0.58208 0.62408 0.64755 Eigenvalues --- 0.70994 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52437 -0.51698 -0.30368 0.29482 -0.24079 D24 R22 R21 A29 R3 1 0.23459 -0.12891 -0.12032 0.10884 0.08189 RFO step: Lambda0=1.939855839D-07 Lambda=-1.27249162D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030193 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00002 0.00000 -0.00009 -0.00009 2.75871 R2 2.75393 0.00002 0.00000 -0.00002 -0.00002 2.75391 R3 2.59700 -0.00006 0.00000 0.00004 0.00004 2.59704 R4 2.75398 0.00002 0.00000 -0.00007 -0.00007 2.75392 R5 2.59685 -0.00002 0.00000 0.00015 0.00015 2.59700 R6 2.56038 -0.00001 0.00000 0.00003 0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00002 0.00000 -0.00002 -0.00002 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 -0.00001 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R14 4.47516 0.00006 0.00000 -0.00054 -0.00054 4.47463 R15 2.05207 0.00000 0.00000 -0.00003 -0.00003 2.05204 R16 2.04845 0.00000 0.00000 0.00001 0.00001 2.04847 R17 4.47654 0.00004 0.00000 -0.00149 -0.00149 4.47505 R18 2.05200 0.00000 0.00000 0.00002 0.00002 2.05202 R19 2.69076 0.00002 0.00000 0.00009 0.00009 2.69086 R20 2.69415 0.00001 0.00000 0.00007 0.00007 2.69422 R21 4.68569 0.00000 0.00000 -0.00035 -0.00035 4.68533 R22 4.68569 -0.00001 0.00000 -0.00051 -0.00051 4.68518 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09127 0.00000 0.00000 -0.00013 -0.00013 2.09113 A3 2.11845 0.00000 0.00000 0.00006 0.00006 2.11852 A4 2.05903 0.00000 0.00000 0.00006 0.00006 2.05909 A5 2.09139 -0.00001 0.00000 -0.00024 -0.00024 2.09115 A6 2.11840 0.00001 0.00000 0.00011 0.00011 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11520 A20 1.59425 0.00002 0.00000 0.00024 0.00024 1.59449 A21 2.16681 0.00002 0.00000 0.00007 0.00007 2.16688 A22 1.97807 -0.00001 0.00000 -0.00026 -0.00026 1.97781 A23 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95091 A24 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11522 A25 1.59396 0.00002 0.00000 0.00043 0.00043 1.59439 A26 2.16702 0.00001 0.00000 -0.00010 -0.00010 2.16692 A27 1.97835 -0.00001 0.00000 -0.00049 -0.00049 1.97786 A28 1.95096 -0.00001 0.00000 -0.00004 -0.00004 1.95092 A29 1.27889 -0.00002 0.00000 0.00010 0.00010 1.27899 A30 1.98291 0.00000 0.00000 -0.00073 -0.00073 1.98218 A31 1.86884 0.00001 0.00000 0.00055 0.00055 1.86940 A32 1.18660 -0.00001 0.00000 0.00004 0.00004 1.18664 A33 1.98236 0.00001 0.00000 0.00025 0.00025 1.98261 A34 1.86895 0.00001 0.00000 0.00055 0.00055 1.86950 A35 1.18646 -0.00001 0.00000 0.00015 0.00015 1.18662 A36 2.24458 -0.00001 0.00000 -0.00042 -0.00042 2.24416 A37 2.43109 0.00000 0.00000 0.00035 0.00035 2.43144 A38 2.43173 -0.00001 0.00000 -0.00070 -0.00070 2.43103 A39 1.47316 0.00001 0.00000 0.00059 0.00059 1.47375 A40 1.47309 0.00001 0.00000 0.00057 0.00057 1.47366 A41 0.91239 0.00000 0.00000 0.00005 0.00005 0.91245 D1 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00003 D2 2.96279 0.00000 0.00000 -0.00034 -0.00034 2.96244 D3 -2.96280 0.00000 0.00000 0.00043 0.00043 -2.96237 D4 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D5 0.02540 0.00000 0.00000 -0.00009 -0.00009 0.02531 D6 -3.13334 0.00000 0.00000 -0.00010 -0.00010 -3.13344 D7 2.98523 0.00000 0.00000 -0.00047 -0.00047 2.98475 D8 -0.17352 0.00000 0.00000 -0.00048 -0.00048 -0.17400 D9 2.86204 0.00000 0.00000 -0.00051 -0.00051 2.86153 D10 0.79357 0.00000 0.00000 -0.00035 -0.00035 0.79322 D11 -0.64254 0.00002 0.00000 -0.00049 -0.00049 -0.64303 D12 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09462 D13 -2.16296 0.00000 0.00000 0.00002 0.00002 -2.16294 D14 2.68412 0.00002 0.00000 -0.00012 -0.00012 2.68400 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02535 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98526 0.00000 0.00000 0.00045 0.00045 -2.98481 D18 0.17348 0.00000 0.00000 0.00046 0.00046 0.17395 D19 -2.86191 0.00000 0.00000 0.00043 0.00043 -2.86149 D20 -0.79329 0.00000 0.00000 0.00012 0.00012 -0.79317 D21 0.64184 -0.00001 0.00000 0.00102 0.00102 0.64286 D22 0.09470 0.00000 0.00000 -0.00001 -0.00001 0.09469 D23 2.16332 0.00000 0.00000 -0.00032 -0.00032 2.16300 D24 -2.68473 -0.00002 0.00000 0.00058 0.00058 -2.68415 D25 0.02602 0.00000 0.00000 -0.00003 -0.00003 0.02599 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12069 D27 -3.13346 0.00000 0.00000 -0.00005 -0.00005 -3.13351 D28 0.00303 0.00000 0.00000 -0.00002 -0.00002 0.00301 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D30 3.13667 0.00000 0.00000 0.00004 0.00004 3.13671 D31 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D33 -0.02604 0.00000 0.00000 0.00005 0.00005 -0.02598 D34 3.13344 0.00000 0.00000 0.00006 0.00006 3.13350 D35 3.12066 0.00000 0.00000 0.00002 0.00002 3.12069 D36 -0.00304 0.00000 0.00000 0.00003 0.00003 -0.00301 D37 -0.87981 0.00000 0.00000 0.00011 0.00011 -0.87969 D38 1.02149 0.00000 0.00000 0.00055 0.00055 1.02204 D39 -2.68121 0.00000 0.00000 -0.00037 -0.00037 -2.68158 D40 -1.34681 0.00000 0.00000 0.00006 0.00006 -1.34675 D41 -3.06239 0.00000 0.00000 0.00008 0.00008 -3.06231 D42 -1.16109 0.00000 0.00000 0.00051 0.00051 -1.16057 D43 1.41939 0.00000 0.00000 -0.00040 -0.00040 1.41899 D44 2.75379 0.00000 0.00000 0.00002 0.00002 2.75382 D45 0.87980 -0.00001 0.00000 -0.00009 -0.00009 0.87971 D46 -1.02221 0.00000 0.00000 0.00072 0.00072 -1.02149 D47 2.68106 -0.00001 0.00000 0.00040 0.00040 2.68146 D48 1.34684 -0.00001 0.00000 -0.00005 -0.00005 1.34679 D49 3.06235 0.00000 0.00000 -0.00005 -0.00005 3.06230 D50 1.16035 0.00001 0.00000 0.00076 0.00076 1.16111 D51 -1.41957 0.00000 0.00000 0.00044 0.00044 -1.41913 D52 -2.75379 0.00000 0.00000 -0.00001 -0.00001 -2.75380 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy= 3.336865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,17) 2.3682 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3689 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(17,18) 2.4796 -DE/DX = 0.0 ! ! R22 R(17,19) 2.4796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8207 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9739 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8278 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3753 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1406 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.624 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.781 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6243 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.414 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1415 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4369 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1926 -DE/DX = 0.0 ! ! A20 A(1,7,17) 91.3439 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1488 -DE/DX = 0.0 ! ! A22 A(13,7,17) 113.3352 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7824 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1945 -DE/DX = 0.0 ! ! A25 A(2,8,17) 91.3275 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1612 -DE/DX = 0.0 ! ! A27 A(14,8,17) 113.3511 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7816 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2748 -DE/DX = 0.0 ! ! A30 A(7,17,15) 113.6126 -DE/DX = 0.0 ! ! A31 A(7,17,16) 107.0769 -DE/DX = 0.0 ! ! A32 A(7,17,18) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,17,15) 113.5807 -DE/DX = 0.0 ! ! A34 A(8,17,16) 107.0832 -DE/DX = 0.0 ! ! A35 A(8,17,19) 67.9793 -DE/DX = 0.0 ! ! A36 A(15,17,16) 128.6051 -DE/DX = 0.0 ! ! A37 A(15,17,18) 139.2911 -DE/DX = 0.0 ! ! A38 A(15,17,19) 139.3278 -DE/DX = 0.0 ! ! A39 A(16,17,18) 84.4056 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.402 -DE/DX = 0.0 ! ! A41 A(18,17,19) 52.2763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7552 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.756 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4555 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.527 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0408 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9417 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9827 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) 45.4681 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8146 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4138 -DE/DX = 0.0 ! ! D13 D(6,1,7,17) -123.9284 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.789 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4514 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5311 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0426 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9399 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9755 -DE/DX = 0.0 ! ! D20 D(1,2,8,17) -45.4522 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.7748 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4259 -DE/DX = 0.0 ! ! D23 D(3,2,8,17) 123.9492 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.8238 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4907 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5341 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1734 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7181 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7187 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4918 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.533 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8009 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1743 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -50.4092 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) 58.5273 -DE/DX = 0.0 ! ! D39 D(1,7,17,16) -153.6222 -DE/DX = 0.0 ! ! D40 D(1,7,17,18) -77.1665 -DE/DX = 0.0 ! ! D41 D(13,7,17,8) -175.4618 -DE/DX = 0.0 ! ! D42 D(13,7,17,15) -66.5254 -DE/DX = 0.0 ! ! D43 D(13,7,17,16) 81.3251 -DE/DX = 0.0 ! ! D44 D(13,7,17,18) 157.7808 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) 50.4087 -DE/DX = 0.0 ! ! D46 D(2,8,17,15) -58.5683 -DE/DX = 0.0 ! ! D47 D(2,8,17,16) 153.6134 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 77.1683 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 175.4599 -DE/DX = 0.0 ! ! D50 D(14,8,17,15) 66.483 -DE/DX = 0.0 ! ! D51 D(14,8,17,16) -81.3353 -DE/DX = 0.0 ! ! D52 D(14,8,17,19) -157.7804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647989 0.700986 -0.681876 2 6 0 0.663940 -0.757478 -0.619244 3 6 0 1.813651 -1.402490 0.002028 4 6 0 2.854315 -0.680188 0.482683 5 6 0 2.838455 0.766387 0.420579 6 6 0 1.782673 1.421884 -0.119237 7 6 0 -0.498439 1.356170 -1.062748 8 6 0 -0.467393 -1.467879 -0.941467 9 1 0 1.807848 -2.491375 0.048537 10 1 0 3.724160 -1.159752 0.930427 11 1 0 3.697167 1.301484 0.824765 12 1 0 1.752985 2.510361 -0.166192 13 1 0 -0.627454 2.416253 -0.876587 14 1 0 -0.573373 -2.510623 -0.664883 15 8 0 -1.435881 0.050804 1.721877 16 8 0 -3.127895 -0.049934 -0.206913 17 16 0 -1.816569 -0.011782 0.351250 18 1 0 -1.159157 -1.187923 -1.730267 19 1 0 -1.182739 0.994595 -1.824452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500221 1.457345 0.000000 4 C 2.851616 2.453153 1.354892 0.000000 5 C 2.453126 2.851650 2.435044 1.447994 0.000000 6 C 1.457315 2.500238 2.827146 2.435042 1.354900 7 C 1.374273 2.452617 3.753627 4.216168 3.699049 8 C 2.452639 1.374195 2.469336 3.698974 4.216129 9 H 3.474183 2.181938 1.089893 2.136347 3.437089 10 H 3.940139 3.453729 2.137964 1.089535 2.180465 11 H 3.453701 3.940171 3.396469 2.180468 1.089533 12 H 2.181922 3.474197 3.916935 3.437087 2.136350 13 H 2.146347 3.436058 4.616683 4.853687 4.051817 14 H 3.436051 2.146286 2.714887 4.051722 4.853616 15 O 3.247041 3.247063 3.953404 4.525012 4.524973 16 O 3.879016 3.879258 5.127566 6.054717 6.054540 17 S 2.765761 2.766017 3.903143 4.720297 4.720128 18 H 2.816536 2.177921 3.447386 4.611171 4.942303 19 H 2.177901 2.816472 4.249753 4.942224 4.611100 6 7 8 9 10 6 C 0.000000 7 C 2.469414 0.000000 8 C 3.753610 2.826823 0.000000 9 H 3.916935 4.621420 2.684097 0.000000 10 H 3.396470 5.304050 4.600875 2.494635 0.000000 11 H 2.137971 4.600957 5.304008 4.307881 2.463650 12 H 1.089893 2.684190 4.621420 5.006644 4.307880 13 H 2.714970 1.084009 3.887970 5.556201 5.915205 14 H 4.616632 3.887931 1.083996 2.485870 4.778980 15 O 3.953309 3.215108 3.215240 4.447979 5.358905 16 O 5.127145 3.102196 3.102966 5.512480 7.033910 17 S 3.902731 2.368154 2.368883 4.401865 5.687966 18 H 4.249808 2.711925 1.085872 3.696789 5.561193 19 H 3.447318 1.085908 2.712040 4.960211 6.025631 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 4.779085 2.485962 0.000000 14 H 5.915126 5.556160 4.931719 0.000000 15 O 5.358842 4.447818 3.605679 3.605753 0.000000 16 O 7.033644 5.511783 3.575297 3.576354 2.567740 17 S 5.687721 4.401212 2.969333 2.970231 1.423889 18 H 6.025712 4.960262 3.741866 1.796586 3.678086 19 H 5.561116 3.696734 1.796636 3.741990 3.678488 16 17 18 19 16 O 0.000000 17 S 1.425684 0.000000 18 H 2.737070 2.479558 0.000000 19 H 2.736989 2.479560 2.184677 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 -0.655893 -0.729811 -0.645227 2 6 0 -0.656076 0.730084 -0.645083 3 6 0 -1.801870 1.413479 -0.058584 4 6 0 -2.852975 0.723695 0.446501 5 6 0 -2.852754 -0.724299 0.446376 6 6 0 -1.801429 -1.413667 -0.058837 7 6 0 0.485233 -1.413043 -0.991134 8 6 0 0.484720 1.413780 -0.990852 9 1 0 -1.784295 2.503230 -0.058627 10 1 0 -3.719832 1.231352 0.868318 11 1 0 -3.719449 -1.232298 0.868110 12 1 0 -1.783510 -2.503413 -0.059053 13 1 0 0.601551 -2.465517 -0.759092 14 1 0 0.600737 2.466202 -0.758484 15 8 0 1.422269 0.000115 1.740507 16 8 0 3.125481 -0.000079 -0.181045 17 16 0 1.810878 -0.000138 0.370673 18 1 0 1.177518 1.092862 -1.762966 19 1 0 1.177506 -1.091815 -1.763641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049247 0.7010917 0.6546199 ********************************************************************** 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 -- -1.17908 -1.10951 -1.09182 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73672 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10208 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28961 0.29303 Alpha virt. eigenvalues -- 0.30129 0.30221 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172173 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 4.412443 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.834131 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834118 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643717 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672704 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.660321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824289 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 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824278 Mulliken charges: 1 1 C 0.051156 2 C 0.051328 3 C -0.172207 4 C -0.125494 5 C -0.125517 6 C -0.172173 7 C -0.412443 8 C -0.412526 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155485 13 H 0.165869 14 H 0.165882 15 O -0.643717 16 O -0.672704 17 S 1.339679 18 H 0.175711 19 H 0.175722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051156 2 C 0.051328 3 C -0.016715 4 C 0.024735 5 C 0.024712 6 C -0.016688 7 C -0.070852 8 C -0.070933 15 O -0.643717 16 O -0.672704 17 S 1.339679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2242 Y= -0.0012 Z= -1.9517 Tot= 3.7689 N-N= 3.377058299671D+02 E-N=-6.035108433227D+02 KE=-3.434114047064D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6479886538,0.700985971,-0.68 18759397|C,0.6639403519,-0.7574779688,-0.6192436245|C,1.8136506716,-1. 4024904684,0.0020280295|C,2.85431542,-0.6801877349,0.482683079|C,2.838 4546745,0.7663868129,0.4205791935|C,1.7826733264,1.4218840252,-0.11923 72941|C,-0.4984387907,1.3561704485,-1.0627480206|C,-0.4673934592,-1.46 78786553,-0.9414665484|H,1.8078476226,-2.4913753064,0.0485368475|H,3.7 241599145,-1.1597518564,0.9304268354|H,3.6971665673,1.3014836747,0.824 7652517|H,1.7529849615,2.5103607026,-0.1661924737|H,-0.6274537189,2.41 62532766,-0.8765868591|H,-0.5733726314,-2.5106232162,-0.6648830047|O,- 1.4358806793,0.0508044218,1.7218774529|O,-3.1278945189,-0.0499344462,- 0.2069127581|S,-1.8165694923,-0.0117824005,0.3512497855|H,-1.159156949 5,-1.1879227466,-1.7302665824|H,-1.182738924,0.9945954663,-1.824452369 9||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.482e-009|RMS F=2.774e-005|Dipole=1.272805,-0.0183415,-0.7604484|PG=C01 [X(C8H8O2S1) ]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:57:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo transition state.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6479886538,0.700985971,-0.6818759397 C,0,0.6639403519,-0.7574779688,-0.6192436245 C,0,1.8136506716,-1.4024904684,0.0020280295 C,0,2.85431542,-0.6801877349,0.482683079 C,0,2.8384546745,0.7663868129,0.4205791935 C,0,1.7826733264,1.4218840252,-0.1192372941 C,0,-0.4984387907,1.3561704485,-1.0627480206 C,0,-0.4673934592,-1.4678786553,-0.9414665484 H,0,1.8078476226,-2.4913753064,0.0485368475 H,0,3.7241599145,-1.1597518564,0.9304268354 H,0,3.6971665673,1.3014836747,0.8247652517 H,0,1.7529849615,2.5103607026,-0.1661924737 H,0,-0.6274537189,2.4162532766,-0.8765868591 H,0,-0.5733726314,-2.5106232162,-0.6648830047 O,0,-1.4358806793,0.0508044218,1.7218774529 O,0,-3.1278945189,-0.0499344462,-0.2069127581 S,0,-1.8165694923,-0.0117824005,0.3512497855 H,0,-1.1591569495,-1.1879227466,-1.7302665824 H,0,-1.182738924,0.9945954663,-1.8244523699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.3689 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.4796 calculate D2E/DX2 analytically ! ! R22 R(17,19) 2.4796 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8207 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3784 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9739 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8278 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3753 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4146 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1406 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.624 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.781 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5937 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7814 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6243 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.414 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1415 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4369 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1926 calculate D2E/DX2 analytically ! ! A20 A(1,7,17) 91.3439 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.1488 calculate D2E/DX2 analytically ! ! A22 A(13,7,17) 113.3352 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7824 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1945 calculate D2E/DX2 analytically ! ! A25 A(2,8,17) 91.3275 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 124.1612 calculate D2E/DX2 analytically ! ! A27 A(14,8,17) 113.3511 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7816 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 73.2748 calculate D2E/DX2 analytically ! ! A30 A(7,17,15) 113.6126 calculate D2E/DX2 analytically ! ! A31 A(7,17,16) 107.0769 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 67.9871 calculate D2E/DX2 analytically ! ! A33 A(8,17,15) 113.5807 calculate D2E/DX2 analytically ! ! A34 A(8,17,16) 107.0832 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 67.9793 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 128.6051 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 139.2911 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 139.3278 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 84.4056 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.402 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 52.2763 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7552 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.756 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4555 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.527 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0408 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9417 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9827 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,17) 45.4681 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -36.8146 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4138 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,17) -123.9284 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 153.789 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4514 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5311 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0426 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9399 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9755 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,17) -45.4522 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 36.7748 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4259 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,17) 123.9492 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -153.8238 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4907 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5341 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1734 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7181 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7187 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4918 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.533 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8009 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1743 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -50.4092 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,15) 58.5273 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,16) -153.6222 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,18) -77.1665 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,8) -175.4618 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,15) -66.5254 calculate D2E/DX2 analytically ! ! D43 D(13,7,17,16) 81.3251 calculate D2E/DX2 analytically ! ! D44 D(13,7,17,18) 157.7808 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) 50.4087 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,15) -58.5683 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,16) 153.6134 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 77.1683 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 175.4599 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,15) 66.483 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,16) -81.3353 calculate D2E/DX2 analytically ! ! D52 D(14,8,17,19) -157.7804 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647989 0.700986 -0.681876 2 6 0 0.663940 -0.757478 -0.619244 3 6 0 1.813651 -1.402490 0.002028 4 6 0 2.854315 -0.680188 0.482683 5 6 0 2.838455 0.766387 0.420579 6 6 0 1.782673 1.421884 -0.119237 7 6 0 -0.498439 1.356170 -1.062748 8 6 0 -0.467393 -1.467879 -0.941467 9 1 0 1.807848 -2.491375 0.048537 10 1 0 3.724160 -1.159752 0.930427 11 1 0 3.697167 1.301484 0.824765 12 1 0 1.752985 2.510361 -0.166192 13 1 0 -0.627454 2.416253 -0.876587 14 1 0 -0.573373 -2.510623 -0.664883 15 8 0 -1.435881 0.050804 1.721877 16 8 0 -3.127895 -0.049934 -0.206913 17 16 0 -1.816569 -0.011782 0.351250 18 1 0 -1.159157 -1.187923 -1.730267 19 1 0 -1.182739 0.994595 -1.824452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500221 1.457345 0.000000 4 C 2.851616 2.453153 1.354892 0.000000 5 C 2.453126 2.851650 2.435044 1.447994 0.000000 6 C 1.457315 2.500238 2.827146 2.435042 1.354900 7 C 1.374273 2.452617 3.753627 4.216168 3.699049 8 C 2.452639 1.374195 2.469336 3.698974 4.216129 9 H 3.474183 2.181938 1.089893 2.136347 3.437089 10 H 3.940139 3.453729 2.137964 1.089535 2.180465 11 H 3.453701 3.940171 3.396469 2.180468 1.089533 12 H 2.181922 3.474197 3.916935 3.437087 2.136350 13 H 2.146347 3.436058 4.616683 4.853687 4.051817 14 H 3.436051 2.146286 2.714887 4.051722 4.853616 15 O 3.247041 3.247063 3.953404 4.525012 4.524973 16 O 3.879016 3.879258 5.127566 6.054717 6.054540 17 S 2.765761 2.766017 3.903143 4.720297 4.720128 18 H 2.816536 2.177921 3.447386 4.611171 4.942303 19 H 2.177901 2.816472 4.249753 4.942224 4.611100 6 7 8 9 10 6 C 0.000000 7 C 2.469414 0.000000 8 C 3.753610 2.826823 0.000000 9 H 3.916935 4.621420 2.684097 0.000000 10 H 3.396470 5.304050 4.600875 2.494635 0.000000 11 H 2.137971 4.600957 5.304008 4.307881 2.463650 12 H 1.089893 2.684190 4.621420 5.006644 4.307880 13 H 2.714970 1.084009 3.887970 5.556201 5.915205 14 H 4.616632 3.887931 1.083996 2.485870 4.778980 15 O 3.953309 3.215108 3.215240 4.447979 5.358905 16 O 5.127145 3.102196 3.102966 5.512480 7.033910 17 S 3.902731 2.368154 2.368883 4.401865 5.687966 18 H 4.249808 2.711925 1.085872 3.696789 5.561193 19 H 3.447318 1.085908 2.712040 4.960211 6.025631 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 4.779085 2.485962 0.000000 14 H 5.915126 5.556160 4.931719 0.000000 15 O 5.358842 4.447818 3.605679 3.605753 0.000000 16 O 7.033644 5.511783 3.575297 3.576354 2.567740 17 S 5.687721 4.401212 2.969333 2.970231 1.423889 18 H 6.025712 4.960262 3.741866 1.796586 3.678086 19 H 5.561116 3.696734 1.796636 3.741990 3.678488 16 17 18 19 16 O 0.000000 17 S 1.425684 0.000000 18 H 2.737070 2.479558 0.000000 19 H 2.736989 2.479560 2.184677 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 -0.655893 -0.729811 -0.645227 2 6 0 -0.656076 0.730084 -0.645083 3 6 0 -1.801870 1.413479 -0.058584 4 6 0 -2.852975 0.723695 0.446501 5 6 0 -2.852754 -0.724299 0.446376 6 6 0 -1.801429 -1.413667 -0.058837 7 6 0 0.485233 -1.413043 -0.991134 8 6 0 0.484720 1.413780 -0.990852 9 1 0 -1.784295 2.503230 -0.058627 10 1 0 -3.719832 1.231352 0.868318 11 1 0 -3.719449 -1.232298 0.868110 12 1 0 -1.783510 -2.503413 -0.059053 13 1 0 0.601551 -2.465517 -0.759092 14 1 0 0.600737 2.466202 -0.758484 15 8 0 1.422269 0.000115 1.740507 16 8 0 3.125481 -0.000079 -0.181045 17 16 0 1.810878 -0.000138 0.370673 18 1 0 1.177518 1.092862 -1.762966 19 1 0 1.177506 -1.091815 -1.763641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049247 0.7010917 0.6546199 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7058299671 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo transition state.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) = 0.400169981503E-02 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.91D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=8.62D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.40D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.88D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.32D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.31D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=7.47D-09 Max=7.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.95 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 -- -1.17908 -1.10951 -1.09182 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73672 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10208 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28961 0.29303 Alpha virt. eigenvalues -- 0.30129 0.30221 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172173 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 4.412443 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 H 0.834131 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834118 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643717 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672704 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.660321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824289 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 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824278 Mulliken charges: 1 1 C 0.051156 2 C 0.051328 3 C -0.172207 4 C -0.125494 5 C -0.125517 6 C -0.172173 7 C -0.412443 8 C -0.412526 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155485 13 H 0.165869 14 H 0.165882 15 O -0.643717 16 O -0.672704 17 S 1.339679 18 H 0.175711 19 H 0.175722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051156 2 C 0.051328 3 C -0.016715 4 C 0.024735 5 C 0.024712 6 C -0.016688 7 C -0.070852 8 C -0.070933 15 O -0.643717 16 O -0.672704 17 S 1.339679 APT charges: 1 1 C -0.081972 2 C -0.081365 3 C -0.166654 4 C -0.161379 5 C -0.161558 6 C -0.166546 7 C -0.265147 8 C -0.265477 9 H 0.179014 10 H 0.190451 11 H 0.190465 12 H 0.178989 13 H 0.220337 14 H 0.220338 15 O -0.792145 16 O -0.955166 17 S 1.670959 18 H 0.123393 19 H 0.123402 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081972 2 C -0.081365 3 C 0.012359 4 C 0.029072 5 C 0.028906 6 C 0.012443 7 C 0.078591 8 C 0.078253 15 O -0.792145 16 O -0.955166 17 S 1.670959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2242 Y= -0.0012 Z= -1.9517 Tot= 3.7689 N-N= 3.377058299671D+02 E-N=-6.035108433233D+02 KE=-3.434114047027D+01 Exact polarizability: 160.711 -0.021 107.384 -19.806 -0.008 61.754 Approx polarizability: 131.002 0.000 83.309 -27.327 0.002 56.610 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 --- -485.3259 -3.4687 -2.2327 -0.2401 -0.0181 0.5348 Low frequencies --- 1.4580 73.5642 77.5663 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2358524 77.8778901 29.4577578 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 -- -485.3259 73.5641 77.5662 Red. masses -- 5.9672 7.6325 6.2045 Frc consts -- 0.8281 0.0243 0.0220 IR Inten -- 10.0606 3.4680 1.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.06 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 0.00 0.20 -0.05 0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.08 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 14 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 15 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.04 19 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 4 5 6 A A A Frequencies -- 97.8754 149.7749 165.2422 Red. masses -- 6.5274 10.1619 4.1013 Frc consts -- 0.0368 0.1343 0.0660 IR Inten -- 4.4868 4.9719 16.6528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 2 6 0.05 -0.10 0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 3 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 4 6 0.08 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 5 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 6 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 0.03 0.00 0.11 7 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 8 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 9 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 10 1 0.16 0.14 0.13 -0.25 0.00 -0.24 -0.10 0.02 -0.25 11 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 12 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 13 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 14 1 0.17 -0.18 -0.07 -0.07 0.00 0.03 0.14 -0.08 0.40 15 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 16 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 17 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.4985 241.1670 287.5583 Red. masses -- 5.2919 13.1613 3.8472 Frc consts -- 0.1614 0.4510 0.1874 IR Inten -- 5.2572 83.4675 24.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 0.04 0.11 0.03 -0.03 0.01 0.01 2 6 0.13 0.01 0.15 -0.04 0.10 -0.03 -0.03 -0.01 0.01 3 6 0.14 0.01 0.18 -0.06 0.04 0.04 0.04 0.01 0.11 4 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 -0.03 0.00 -0.05 5 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 -0.03 0.00 -0.05 6 6 0.14 -0.01 0.18 0.06 0.04 -0.04 0.04 -0.01 0.11 7 6 0.04 -0.05 -0.03 0.15 0.15 0.19 -0.01 0.13 -0.18 8 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 -0.01 -0.13 -0.18 9 1 0.24 0.00 0.37 -0.09 0.04 0.10 0.12 0.01 0.26 10 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 -0.06 0.00 -0.11 11 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 -0.06 0.00 -0.11 12 1 0.24 0.00 0.37 0.09 0.04 -0.10 0.12 -0.01 0.26 13 1 0.02 -0.07 -0.11 0.17 0.17 0.30 0.11 0.11 -0.33 14 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 0.11 -0.11 -0.33 15 8 -0.20 0.00 -0.04 0.00 0.28 0.00 0.20 0.00 0.08 16 8 -0.16 0.00 -0.19 0.00 0.27 0.00 0.01 0.00 0.17 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 -0.08 0.00 -0.02 18 1 0.02 0.01 -0.03 0.02 0.05 0.03 -0.15 -0.28 -0.25 19 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 -0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.0684 410.2361 442.4426 Red. masses -- 3.6328 2.5415 2.6370 Frc consts -- 0.2868 0.2520 0.3041 IR Inten -- 43.4698 0.5069 1.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.07 2 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 0.10 -0.02 0.12 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 0.10 0.02 0.12 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 14 1 -0.27 0.21 0.21 0.35 -0.06 -0.17 0.21 -0.03 -0.03 15 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 19 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 13 14 15 A A A Frequencies -- 449.1947 486.2859 558.3590 Red. masses -- 2.9814 4.8308 6.7790 Frc consts -- 0.3544 0.6731 1.2452 IR Inten -- 47.0500 0.3588 1.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 17 18 A A A Frequencies -- 708.2364 729.2319 741.1573 Red. masses -- 3.1338 1.1331 1.0748 Frc consts -- 0.9262 0.3550 0.3479 IR Inten -- 0.0281 3.3523 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.00 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 0.02 -0.06 -0.17 0.18 0.10 0.38 0.23 0.13 0.45 14 1 -0.02 -0.06 0.16 0.19 -0.10 0.38 -0.22 0.12 -0.45 15 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 18 1 0.16 0.06 0.12 -0.28 0.15 -0.32 0.28 -0.17 0.34 19 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.31 -0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0050 820.6208 859.4751 Red. masses -- 1.2593 5.6172 2.7403 Frc consts -- 0.4904 2.2287 1.1926 IR Inten -- 73.9399 2.3871 6.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 3 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 6 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 19 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 22 23 24 A A A Frequencies -- 894.3083 944.5655 955.8808 Red. masses -- 1.4652 1.5136 1.6192 Frc consts -- 0.6904 0.7956 0.8717 IR Inten -- 1.1280 5.6551 7.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 0.01 0.01 0.04 0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 3 6 0.03 0.03 0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 5 6 -0.03 -0.01 -0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 6 6 -0.03 0.03 -0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 7 6 -0.01 -0.03 0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 8 6 0.01 -0.03 -0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 9 1 -0.27 0.03 -0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.12 10 1 -0.16 -0.03 -0.31 0.04 -0.04 0.22 -0.02 0.14 -0.19 11 1 0.16 -0.03 0.31 0.04 0.04 0.22 0.03 0.14 0.20 12 1 0.27 0.03 0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 13 1 0.11 -0.02 -0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 14 1 -0.11 -0.02 0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 15 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.08 0.08 0.30 0.39 0.01 -0.29 -0.39 -0.01 19 1 -0.14 0.08 -0.08 0.30 -0.39 0.01 0.30 -0.39 0.02 25 26 27 A A A Frequencies -- 956.7046 976.2326 985.6447 Red. masses -- 1.6683 2.9154 1.6946 Frc consts -- 0.8997 1.6370 0.9700 IR Inten -- 21.1448 195.0646 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 10 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 11 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 13 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 14 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 15 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.10 0.00 0.00 0.00 17 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 18 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 19 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1025.2126 1049.1263 1103.5397 Red. masses -- 1.7274 1.1968 1.8017 Frc consts -- 1.0697 0.7761 1.2927 IR Inten -- 38.0891 2.1981 3.2999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.32 0.04 -0.01 -0.03 14 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 0.04 0.01 -0.03 15 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 19 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0186 1193.3697 1223.3073 Red. masses -- 1.3488 1.0583 17.7440 Frc consts -- 1.0786 0.8880 15.6449 IR Inten -- 11.2454 1.5662 220.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.05 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 19 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8277 1304.7340 1314.1709 Red. masses -- 1.3218 1.1457 1.1766 Frc consts -- 1.2537 1.1491 1.1973 IR Inten -- 0.0141 13.4037 55.8949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 13 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7642 1381.9786 1449.3334 Red. masses -- 2.0047 1.9509 6.6494 Frc consts -- 2.1679 2.1953 8.2295 IR Inten -- 0.1099 1.8837 28.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 19 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.7728 1640.7576 1652.1918 Red. masses -- 7.0272 9.5793 9.8629 Frc consts -- 9.7273 15.1941 15.8627 IR Inten -- 73.1097 3.5585 2.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 2 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.07 -0.05 3 6 -0.16 -0.05 0.07 0.00 -0.05 0.00 0.29 0.21 -0.14 4 6 0.08 0.03 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 5 6 0.08 -0.03 -0.04 -0.09 0.05 0.04 -0.28 0.32 0.14 6 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 7 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.30 0.19 -0.11 -0.13 -0.08 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.07 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 19 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.3371 2698.7274 2702.1328 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8940 4.6943 4.7117 IR Inten -- 0.4874 17.2305 89.9909 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 8 6 0.01 0.02 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 9 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 0.01 0.02 0.00 0.07 -0.37 0.07 0.07 -0.38 0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 -0.06 0.07 0.39 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 0.39 -0.15 -0.42 -0.39 0.14 0.42 19 1 -0.01 0.00 -0.02 -0.40 -0.15 0.43 -0.38 -0.14 0.41 46 47 48 A A A Frequencies -- 2744.0343 2748.4160 2753.7085 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5663 53.1039 58.7746 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 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 19 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0074 2761.6549 2770.5865 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7404 4.8335 4.7839 IR Inten -- 421.1559 249.6108 21.1219 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 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.04 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 8 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 9 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 10 1 -0.11 0.06 0.05 0.42 -0.25 -0.21 0.16 -0.09 -0.08 11 1 0.09 0.05 -0.04 0.43 0.25 -0.21 0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 -0.12 0.03 -0.21 0.05 -0.06 0.51 -0.12 14 1 0.07 0.55 0.12 0.03 0.24 0.05 -0.06 -0.52 -0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.11 -0.25 0.11 -0.06 -0.13 -0.23 0.11 0.26 19 1 -0.23 -0.12 0.26 0.10 0.05 -0.12 -0.23 -0.11 0.26 ------------------- - 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 900.154132574.187152756.92985 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00001 Z 0.02126 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09622 0.03365 0.03142 Rotational constants (GHZ): 2.00492 0.70109 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345401.4 (Joules/Mol) 82.55292 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.84 111.60 140.82 215.49 237.75 (Kelvin) 327.32 346.99 413.73 526.69 590.24 636.58 646.29 699.66 803.35 1018.99 1049.20 1066.36 1169.73 1180.69 1236.59 1286.71 1359.02 1375.30 1376.48 1404.58 1418.12 1475.05 1509.46 1587.75 1676.20 1716.99 1760.06 1825.56 1877.22 1890.80 1949.20 1988.36 2085.26 2205.32 2360.68 2377.13 2488.13 3882.86 3887.76 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095053 Sum of electronic and zero-point Energies= 0.135558 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.336 100.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.374 29.293 Vibration 1 0.599 1.966 4.056 Vibration 2 0.599 1.964 3.952 Vibration 3 0.603 1.951 3.496 Vibration 4 0.618 1.903 2.675 Vibration 5 0.624 1.885 2.489 Vibration 6 0.651 1.799 1.899 Vibration 7 0.658 1.777 1.794 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.378 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.190055D-43 -43.721120 -100.671600 Total V=0 0.617329D+17 16.790516 38.661593 Vib (Bot) 0.245374D-57 -57.610172 -132.652324 Vib (Bot) 1 0.280219D+01 0.447498 1.030401 Vib (Bot) 2 0.265605D+01 0.424237 0.976841 Vib (Bot) 3 0.209768D+01 0.321739 0.740832 Vib (Bot) 4 0.135391D+01 0.131591 0.302999 Vib (Bot) 5 0.122145D+01 0.086875 0.200037 Vib (Bot) 6 0.866700D+00 -0.062131 -0.143063 Vib (Bot) 7 0.812617D+00 -0.090114 -0.207495 Vib (Bot) 8 0.665907D+00 -0.176586 -0.406605 Vib (Bot) 9 0.498666D+00 -0.302190 -0.695818 Vib (Bot) 10 0.431193D+00 -0.365328 -0.841199 Vib (Bot) 11 0.389959D+00 -0.408981 -0.941713 Vib (Bot) 12 0.382015D+00 -0.417919 -0.962294 Vib (Bot) 13 0.342067D+00 -0.465888 -1.072748 Vib (Bot) 14 0.278800D+00 -0.554706 -1.277259 Vib (V=0) 0.797011D+03 2.901464 6.680869 Vib (V=0) 1 0.334645D+01 0.524584 1.207900 Vib (V=0) 2 0.320271D+01 0.505517 1.163996 Vib (V=0) 3 0.265645D+01 0.424301 0.976989 Vib (V=0) 4 0.194329D+01 0.288537 0.664381 Vib (V=0) 5 0.181982D+01 0.260029 0.598740 Vib (V=0) 6 0.150058D+01 0.176260 0.405854 Vib (V=0) 7 0.145412D+01 0.162600 0.374401 Vib (V=0) 8 0.133273D+01 0.124741 0.287226 Vib (V=0) 9 0.120616D+01 0.081406 0.187445 Vib (V=0) 10 0.116025D+01 0.064551 0.148634 Vib (V=0) 11 0.113409D+01 0.054647 0.125829 Vib (V=0) 12 0.112923D+01 0.052784 0.121540 Vib (V=0) 13 0.110581D+01 0.043682 0.100581 Vib (V=0) 14 0.107248D+01 0.030388 0.069971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904769D+06 5.956538 13.715435 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067596 0.000047926 -0.000035459 2 6 -0.000019814 -0.000034042 -0.000019448 3 6 0.000017542 -0.000002974 0.000018319 4 6 -0.000007027 -0.000022150 -0.000000295 5 6 -0.000010247 0.000023033 -0.000003075 6 6 0.000019992 0.000006173 0.000022050 7 6 0.000121126 -0.000003887 -0.000047160 8 6 0.000063219 -0.000001052 -0.000036454 9 1 0.000000521 -0.000000786 -0.000000338 10 1 0.000000879 -0.000000314 -0.000000455 11 1 0.000001075 0.000000367 -0.000000664 12 1 0.000000630 0.000000628 -0.000001052 13 1 -0.000008401 -0.000006737 0.000005266 14 1 -0.000006213 -0.000000568 0.000001119 15 8 0.000005260 0.000009819 0.000015407 16 8 -0.000017690 0.000002465 0.000003415 17 16 -0.000068558 -0.000019497 0.000039990 18 1 -0.000009945 0.000004947 0.000011203 19 1 -0.000014754 -0.000003351 0.000027632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121126 RMS 0.000027738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061545 RMS 0.000012009 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04080 0.00608 0.00666 0.00730 0.00845 Eigenvalues --- 0.00851 0.01084 0.01490 0.01653 0.01700 Eigenvalues --- 0.01806 0.01997 0.02110 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03588 Eigenvalues --- 0.03692 0.04564 0.06615 0.07903 0.10307 Eigenvalues --- 0.10510 0.10923 0.11043 0.11050 0.11628 Eigenvalues --- 0.14792 0.14917 0.15921 0.22738 0.23392 Eigenvalues --- 0.25951 0.26188 0.26917 0.27074 0.27523 Eigenvalues --- 0.27988 0.30573 0.35691 0.38930 0.42779 Eigenvalues --- 0.49754 0.52284 0.55792 0.59536 0.63736 Eigenvalues --- 0.70390 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52910 -0.52892 -0.29162 0.29155 -0.24292 D24 R22 R21 A29 R3 1 0.24288 -0.11474 -0.11468 0.10802 0.09858 Angle between quadratic step and forces= 100.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028553 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00002 0.00000 -0.00010 -0.00010 2.75870 R2 2.75393 0.00002 0.00000 -0.00002 -0.00002 2.75391 R3 2.59700 -0.00006 0.00000 0.00003 0.00003 2.59703 R4 2.75398 0.00002 0.00000 -0.00008 -0.00008 2.75391 R5 2.59685 -0.00002 0.00000 0.00018 0.00018 2.59703 R6 2.56038 -0.00001 0.00000 0.00004 0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00002 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 -0.00001 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R14 4.47516 0.00006 0.00000 -0.00033 -0.00033 4.47483 R15 2.05207 0.00000 0.00000 -0.00003 -0.00003 2.05203 R16 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R17 4.47654 0.00004 0.00000 -0.00170 -0.00170 4.47484 R18 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 R19 2.69076 0.00002 0.00000 0.00009 0.00009 2.69085 R20 2.69415 0.00001 0.00000 0.00006 0.00006 2.69421 R21 4.68569 0.00000 0.00000 -0.00042 -0.00042 4.68526 R22 4.68569 -0.00001 0.00000 -0.00043 -0.00043 4.68526 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09127 0.00000 0.00000 -0.00012 -0.00012 2.09115 A3 2.11845 0.00000 0.00000 0.00006 0.00006 2.11851 A4 2.05903 0.00000 0.00000 0.00006 0.00006 2.05910 A5 2.09139 -0.00001 0.00000 -0.00024 -0.00024 2.09115 A6 2.11840 0.00001 0.00000 0.00012 0.00012 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00004 0.00004 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59425 0.00002 0.00000 0.00015 0.00015 1.59440 A21 2.16681 0.00002 0.00000 0.00009 0.00009 2.16689 A22 1.97807 -0.00001 0.00000 -0.00019 -0.00019 1.97788 A23 1.95097 -0.00001 0.00000 -0.00005 -0.00005 1.95092 A24 2.11524 0.00000 0.00000 -0.00004 -0.00004 2.11521 A25 1.59396 0.00002 0.00000 0.00044 0.00044 1.59440 A26 2.16702 0.00001 0.00000 -0.00013 -0.00013 2.16689 A27 1.97835 -0.00001 0.00000 -0.00047 -0.00047 1.97788 A28 1.95096 -0.00001 0.00000 -0.00004 -0.00004 1.95092 A29 1.27889 -0.00002 0.00000 0.00011 0.00011 1.27900 A30 1.98291 0.00000 0.00000 -0.00050 -0.00050 1.98241 A31 1.86884 0.00001 0.00000 0.00056 0.00056 1.86940 A32 1.18660 -0.00001 0.00000 0.00002 0.00002 1.18662 A33 1.98236 0.00001 0.00000 0.00006 0.00006 1.98242 A34 1.86895 0.00001 0.00000 0.00045 0.00045 1.86941 A35 1.18646 -0.00001 0.00000 0.00016 0.00016 1.18662 A36 2.24458 -0.00001 0.00000 -0.00040 -0.00040 2.24419 A37 2.43109 0.00000 0.00000 0.00016 0.00016 2.43125 A38 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A39 1.47316 0.00001 0.00000 0.00050 0.00050 1.47366 A40 1.47309 0.00001 0.00000 0.00057 0.00057 1.47366 A41 0.91239 0.00000 0.00000 0.00003 0.00003 0.91243 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.96279 0.00000 0.00000 -0.00034 -0.00034 2.96244 D3 -2.96280 0.00000 0.00000 0.00036 0.00036 -2.96244 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.02540 0.00000 0.00000 -0.00006 -0.00006 0.02534 D6 -3.13334 0.00000 0.00000 -0.00007 -0.00007 -3.13341 D7 2.98523 0.00000 0.00000 -0.00040 -0.00040 2.98483 D8 -0.17352 0.00000 0.00000 -0.00040 -0.00040 -0.17392 D9 2.86204 0.00000 0.00000 -0.00047 -0.00047 2.86157 D10 0.79357 0.00000 0.00000 -0.00035 -0.00035 0.79322 D11 -0.64254 0.00002 0.00000 -0.00037 -0.00037 -0.64290 D12 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D13 -2.16296 0.00000 0.00000 -0.00002 -0.00002 -2.16298 D14 2.68412 0.00002 0.00000 -0.00004 -0.00004 2.68408 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98526 0.00000 0.00000 0.00043 0.00043 -2.98483 D18 0.17348 0.00000 0.00000 0.00043 0.00043 0.17392 D19 -2.86191 0.00000 0.00000 0.00034 0.00034 -2.86157 D20 -0.79329 0.00000 0.00000 0.00007 0.00007 -0.79322 D21 0.64184 -0.00001 0.00000 0.00106 0.00106 0.64290 D22 0.09470 0.00000 0.00000 -0.00007 -0.00007 0.09463 D23 2.16332 0.00000 0.00000 -0.00034 -0.00034 2.16298 D24 -2.68473 -0.00002 0.00000 0.00065 0.00065 -2.68408 D25 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13346 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13667 0.00000 0.00000 0.00002 0.00002 3.13670 D31 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.02604 0.00000 0.00000 0.00003 0.00003 -0.02600 D34 3.13344 0.00000 0.00000 0.00004 0.00004 3.13349 D35 3.12066 0.00000 0.00000 0.00001 0.00001 3.12068 D36 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D37 -0.87981 0.00000 0.00000 0.00008 0.00008 -0.87973 D38 1.02149 0.00000 0.00000 0.00026 0.00026 1.02176 D39 -2.68121 0.00000 0.00000 -0.00030 -0.00030 -2.68152 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D42 -1.16109 0.00000 0.00000 0.00024 0.00024 -1.16084 D43 1.41939 0.00000 0.00000 -0.00032 -0.00032 1.41907 D44 2.75379 0.00000 0.00000 -0.00001 -0.00001 2.75379 D45 0.87980 -0.00001 0.00000 -0.00007 -0.00007 0.87973 D46 -1.02221 0.00000 0.00000 0.00045 0.00045 -1.02175 D47 2.68106 -0.00001 0.00000 0.00045 0.00045 2.68151 D48 1.34684 -0.00001 0.00000 -0.00004 -0.00004 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16035 0.00001 0.00000 0.00050 0.00050 1.16085 D51 -1.41957 0.00000 0.00000 0.00050 0.00050 -1.41907 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy= 3.798618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,17) 2.3682 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3689 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(17,18) 2.4796 -DE/DX = 0.0 ! ! R22 R(17,19) 2.4796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8207 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9739 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8278 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3753 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1406 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.624 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.781 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6243 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.414 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1415 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4369 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1926 -DE/DX = 0.0 ! ! A20 A(1,7,17) 91.3439 -DE/DX = 0.0 ! ! A21 A(1,7,19) 124.1488 -DE/DX = 0.0 ! ! A22 A(13,7,17) 113.3352 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7824 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1945 -DE/DX = 0.0 ! ! A25 A(2,8,17) 91.3275 -DE/DX = 0.0 ! ! A26 A(2,8,18) 124.1612 -DE/DX = 0.0 ! ! A27 A(14,8,17) 113.3511 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7816 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2748 -DE/DX = 0.0 ! ! A30 A(7,17,15) 113.6126 -DE/DX = 0.0 ! ! A31 A(7,17,16) 107.0769 -DE/DX = 0.0 ! ! A32 A(7,17,18) 67.9871 -DE/DX = 0.0 ! ! A33 A(8,17,15) 113.5807 -DE/DX = 0.0 ! ! A34 A(8,17,16) 107.0832 -DE/DX = 0.0 ! ! A35 A(8,17,19) 67.9793 -DE/DX = 0.0 ! ! A36 A(15,17,16) 128.6051 -DE/DX = 0.0 ! ! A37 A(15,17,18) 139.2911 -DE/DX = 0.0 ! ! A38 A(15,17,19) 139.3278 -DE/DX = 0.0 ! ! A39 A(16,17,18) 84.4056 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.402 -DE/DX = 0.0 ! ! A41 A(18,17,19) 52.2763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7552 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.756 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4555 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.527 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0408 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9417 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9827 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) 45.4681 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -36.8146 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4138 -DE/DX = 0.0 ! ! D13 D(6,1,7,17) -123.9284 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 153.789 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4514 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5311 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0426 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9399 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9755 -DE/DX = 0.0 ! ! D20 D(1,2,8,17) -45.4522 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 36.7748 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4259 -DE/DX = 0.0 ! ! D23 D(3,2,8,17) 123.9492 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -153.8238 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4907 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5341 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1734 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7181 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7187 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4918 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.533 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8009 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1743 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -50.4092 -DE/DX = 0.0 ! ! D38 D(1,7,17,15) 58.5273 -DE/DX = 0.0 ! ! D39 D(1,7,17,16) -153.6222 -DE/DX = 0.0 ! ! D40 D(1,7,17,18) -77.1665 -DE/DX = 0.0 ! ! D41 D(13,7,17,8) -175.4618 -DE/DX = 0.0 ! ! D42 D(13,7,17,15) -66.5254 -DE/DX = 0.0 ! ! D43 D(13,7,17,16) 81.3251 -DE/DX = 0.0 ! ! D44 D(13,7,17,18) 157.7808 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) 50.4087 -DE/DX = 0.0 ! ! D46 D(2,8,17,15) -58.5683 -DE/DX = 0.0 ! ! D47 D(2,8,17,16) 153.6134 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 77.1683 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 175.4599 -DE/DX = 0.0 ! ! D50 D(14,8,17,15) 66.483 -DE/DX = 0.0 ! ! D51 D(14,8,17,16) -81.3353 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:58:02 2017.