Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13168. 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 27-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 -2.56966 1.31579 0. C -1.86653 0.32456 0.62339 C -0.68004 -0.29821 -0.00571 C -0.67595 -0.26852 -1.49282 C -1.85388 0.38693 -2.10344 C -2.56328 1.34791 -1.44177 H 0.29391 -0.84002 1.81704 H -3.25946 1.96469 0.53686 H -2.00218 0.13027 1.69023 C 0.30589 -0.82056 0.73708 C 0.31071 -0.76853 -2.25004 H -1.98159 0.24042 -3.17875 H -3.24835 2.02065 -1.95494 H 0.30536 -0.74486 -3.32996 H 1.19394 -1.24013 -1.84227 H 1.19523 -1.26871 0.31638 S -3.04833 -1.2441 -0.76918 O -4.43348 -0.89014 -0.76895 O -2.50713 -2.56246 -0.78386 Add virtual bond connecting atoms S17 and C2 Dist= 4.55D+00. Add virtual bond connecting atoms S17 and C5 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3658 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4421 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4803 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.4076 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3404 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4799 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3405 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3655 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(5,17) 2.4222 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4252 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0463 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.2556 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.852 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5979 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.7091 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 87.4871 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.0757 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 82.7336 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 112.8227 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.7526 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.1977 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0418 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.7826 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.0114 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.1986 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.0833 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 82.3562 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 120.696 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 87.1789 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 113.2123 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 118.1034 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 118.8308 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 122.2349 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5665 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.4351 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.9982 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5682 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.4343 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.9973 calculate D2E/DX2 analytically ! ! A31 A(2,17,5) 68.7666 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 108.311 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 114.9769 calculate D2E/DX2 analytically ! ! A34 A(5,17,18) 108.1282 calculate D2E/DX2 analytically ! ! A35 A(5,17,19) 115.4645 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.6513 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 27.729 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.3383 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -52.1552 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -162.9314 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.0013 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 117.1844 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0677 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 169.7337 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -169.7789 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.0226 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -27.0683 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.9504 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.3399 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.6415 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 55.4432 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -125.5382 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,5) 57.3712 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -45.5156 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 166.5104 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,5) -64.9253 calculate D2E/DX2 analytically ! ! D21 D(3,2,17,18) -167.8122 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,19) 44.2139 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,5) 179.7913 calculate D2E/DX2 analytically ! ! D24 D(9,2,17,18) 76.9044 calculate D2E/DX2 analytically ! ! D25 D(9,2,17,19) -71.0695 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 0.4018 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,11) 179.4156 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) -178.5852 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,11) 0.4287 calculate D2E/DX2 analytically ! ! D30 D(2,3,10,7) 1.2186 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,16) -178.941 calculate D2E/DX2 analytically ! ! D32 D(4,3,10,7) -179.8569 calculate D2E/DX2 analytically ! ! D33 D(4,3,10,16) -0.0165 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 26.3893 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -167.6451 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) -55.4929 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,6) -152.655 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,12) 13.3106 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,17) 125.4628 calculate D2E/DX2 analytically ! ! D40 D(3,4,11,14) 179.8733 calculate D2E/DX2 analytically ! ! D41 D(3,4,11,15) 0.0436 calculate D2E/DX2 analytically ! ! D42 D(5,4,11,14) -1.1735 calculate D2E/DX2 analytically ! ! D43 D(5,4,11,15) 178.9969 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -27.4142 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,13) 163.1523 calculate D2E/DX2 analytically ! ! D46 D(12,5,6,1) 167.2584 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,13) -2.175 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,1) 51.8122 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,13) -117.6212 calculate D2E/DX2 analytically ! ! D50 D(4,5,17,2) 65.1001 calculate D2E/DX2 analytically ! ! D51 D(4,5,17,18) 168.2472 calculate D2E/DX2 analytically ! ! D52 D(4,5,17,19) -43.3646 calculate D2E/DX2 analytically ! ! D53 D(6,5,17,2) -57.3975 calculate D2E/DX2 analytically ! ! D54 D(6,5,17,18) 45.7496 calculate D2E/DX2 analytically ! ! D55 D(6,5,17,19) -165.8622 calculate D2E/DX2 analytically ! ! D56 D(12,5,17,2) -179.7406 calculate D2E/DX2 analytically ! ! D57 D(12,5,17,18) -76.5934 calculate D2E/DX2 analytically ! ! D58 D(12,5,17,19) 71.7948 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569659 1.315789 0.000000 2 6 0 -1.866530 0.324560 0.623392 3 6 0 -0.680045 -0.298209 -0.005709 4 6 0 -0.675947 -0.268524 -1.492824 5 6 0 -1.853882 0.386933 -2.103436 6 6 0 -2.563283 1.347913 -1.441767 7 1 0 0.293914 -0.840021 1.817035 8 1 0 -3.259456 1.964694 0.536859 9 1 0 -2.002177 0.130270 1.690226 10 6 0 0.305886 -0.820556 0.737077 11 6 0 0.310711 -0.768526 -2.250044 12 1 0 -1.981593 0.240421 -3.178753 13 1 0 -3.248353 2.020655 -1.954937 14 1 0 0.305362 -0.744861 -3.329961 15 1 0 1.193945 -1.240129 -1.842272 16 1 0 1.195231 -1.268709 0.316377 17 16 0 -3.048332 -1.244101 -0.769183 18 8 0 -4.433475 -0.890144 -0.768952 19 8 0 -2.507126 -2.562457 -0.783855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365849 0.000000 3 C 2.485089 1.480323 0.000000 4 C 2.885259 2.499521 1.487416 0.000000 5 C 2.408227 2.727571 2.499554 1.479865 0.000000 6 C 1.442139 2.407820 2.884192 2.485460 1.365481 7 H 4.018605 2.729203 2.136482 3.496056 4.635573 8 H 1.088630 2.153548 3.473971 3.972580 3.381735 9 H 2.141111 1.092833 2.192675 3.471272 3.805225 10 C 3.657323 2.458374 1.340387 2.498238 3.767113 11 C 4.207565 3.767207 2.497966 1.340477 2.458056 12 H 3.406862 3.804816 3.471650 2.192280 1.092741 13 H 2.186147 3.381413 3.971501 3.474357 2.153056 14 H 4.858052 4.635707 3.495880 2.136571 2.729039 15 H 4.908299 4.230160 2.787833 2.136031 3.464792 16 H 4.577568 3.465133 2.135947 2.788349 4.230099 17 S 2.715476 2.407617 2.662027 2.665261 2.422233 18 O 2.988518 3.162805 3.875715 3.876779 3.172707 19 O 3.957163 3.274993 3.011737 3.019600 3.296501 6 7 8 9 10 6 C 0.000000 7 H 4.854938 0.000000 8 H 2.186330 4.704435 0.000000 9 H 3.406886 2.495913 2.505217 0.000000 10 C 4.204967 1.080199 4.528727 2.672025 0.000000 11 C 3.659572 4.067743 5.289935 4.656502 2.987579 12 H 2.140565 5.594925 4.290900 4.870268 4.657463 13 H 1.088690 5.912605 2.492449 4.291121 5.286968 14 H 4.021704 5.147889 5.916242 5.594003 4.067743 15 H 4.579861 3.789548 5.980296 4.956988 2.760024 16 H 4.905529 1.802254 5.508879 3.750736 1.081095 17 S 2.721429 4.245281 3.470834 3.005333 3.701214 18 O 2.993191 5.388696 3.351651 3.605553 4.973380 19 O 3.965728 4.192522 4.775499 3.691454 3.641496 11 12 13 14 15 11 C 0.000000 12 H 2.671166 0.000000 13 H 4.531396 2.504324 0.000000 14 H 1.080189 2.494756 4.708254 0.000000 15 H 1.081106 3.749967 5.511752 1.802245 0.000000 16 H 2.760268 4.958389 5.976975 3.789732 2.158839 17 S 3.701660 3.024527 3.479174 4.249010 4.375894 18 O 4.971491 3.618984 3.359140 5.388548 5.739544 19 O 3.648027 3.723956 4.788086 4.206709 4.070224 16 17 18 19 16 H 0.000000 17 S 4.380283 0.000000 18 O 5.744875 1.429653 0.000000 19 O 4.073297 1.425196 2.551015 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 -0.645140 1.769742 0.753121 2 6 0 0.057990 0.778513 1.376513 3 6 0 1.244475 0.155744 0.747412 4 6 0 1.248573 0.185429 -0.739703 5 6 0 0.070638 0.840885 -1.350315 6 6 0 -0.638763 1.801865 -0.688646 7 1 0 2.218434 -0.386068 2.570156 8 1 0 -1.334936 2.418647 1.289981 9 1 0 -0.077657 0.584223 2.443347 10 6 0 2.230405 -0.366603 1.490199 11 6 0 2.235230 -0.314574 -1.496923 12 1 0 -0.057073 0.694374 -2.425631 13 1 0 -1.323834 2.474607 -1.201816 14 1 0 2.229882 -0.290908 -2.576840 15 1 0 3.118465 -0.786176 -1.089151 16 1 0 3.119751 -0.814756 1.069499 17 16 0 -1.123812 -0.790149 -0.016061 18 8 0 -2.508955 -0.436191 -0.015831 19 8 0 -0.582606 -2.108505 -0.030734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4122886 1.0065624 0.9180668 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1387592417 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=1902523. 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) = 0.124489404369E-01 A.U. after 21 cycles NFock= 20 Conv=0.54D-08 -V/T= 1.0004 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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.50D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.62D-04 Max=4.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=5.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=4.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.09D-08 Max=4.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.37D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.30D-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 -- -1.18117 -1.11708 -1.09081 -1.02362 -1.00168 Alpha occ. eigenvalues -- -0.91249 -0.85728 -0.77842 -0.73438 -0.73217 Alpha occ. eigenvalues -- -0.64348 -0.61596 -0.61020 -0.56849 -0.55286 Alpha occ. eigenvalues -- -0.54586 -0.53949 -0.53295 -0.51971 -0.50150 Alpha occ. eigenvalues -- -0.47245 -0.46492 -0.44065 -0.43360 -0.43168 Alpha occ. eigenvalues -- -0.40851 -0.40374 -0.33640 -0.33180 Alpha virt. eigenvalues -- -0.04533 -0.01581 0.01444 0.02874 0.04346 Alpha virt. eigenvalues -- 0.07225 0.09803 0.12446 0.12714 0.14011 Alpha virt. eigenvalues -- 0.14938 0.16616 0.17915 0.18657 0.19763 Alpha virt. eigenvalues -- 0.19945 0.20379 0.20613 0.20819 0.20971 Alpha virt. eigenvalues -- 0.21622 0.21752 0.22923 0.28787 0.29362 Alpha virt. eigenvalues -- 0.29965 0.30209 0.33816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132189 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204238 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.959072 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.959790 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202862 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132676 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840607 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840116 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839991 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.341201 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.341108 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840209 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840677 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836444 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836465 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.739343 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.644269 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628621 Mulliken charges: 1 1 C -0.132189 2 C -0.204238 3 C 0.040928 4 C 0.040210 5 C -0.202862 6 C -0.132676 7 H 0.159393 8 H 0.159884 9 H 0.160009 10 C -0.341201 11 C -0.341108 12 H 0.159791 13 H 0.159877 14 H 0.159323 15 H 0.163556 16 H 0.163535 17 S 1.260657 18 O -0.644269 19 O -0.628621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027695 2 C -0.044229 3 C 0.040928 4 C 0.040210 5 C -0.043071 6 C 0.027201 10 C -0.018273 11 C -0.018228 17 S 1.260657 18 O -0.644269 19 O -0.628621 APT charges: 1 1 C -0.132189 2 C -0.204238 3 C 0.040928 4 C 0.040210 5 C -0.202862 6 C -0.132676 7 H 0.159393 8 H 0.159884 9 H 0.160009 10 C -0.341201 11 C -0.341108 12 H 0.159791 13 H 0.159877 14 H 0.159323 15 H 0.163556 16 H 0.163535 17 S 1.260657 18 O -0.644269 19 O -0.628621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027695 2 C -0.044229 3 C 0.040928 4 C 0.040210 5 C -0.043071 6 C 0.027201 10 C -0.018273 11 C -0.018228 17 S 1.260657 18 O -0.644269 19 O -0.628621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9694 Y= 1.9764 Z= 0.0479 Tot= 2.7905 N-N= 3.461387592417D+02 E-N=-6.201919156270D+02 KE=-3.449399362794D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.539 -41.235 82.586 -0.733 -0.104 76.459 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 -0.000008633 0.000011247 -0.000022800 2 6 0.007476672 0.009883617 0.008816314 3 6 0.000007158 0.000006529 -0.000005402 4 6 0.000003984 -0.000003893 0.000008679 5 6 0.007239685 0.009897538 -0.008096268 6 6 -0.000001761 0.000002769 0.000002923 7 1 -0.000000560 -0.000002503 0.000000582 8 1 0.000006137 0.000003785 0.000006589 9 1 -0.000004687 0.000003037 -0.000005056 10 6 -0.000000557 0.000007257 -0.000002051 11 6 0.000000416 -0.000005359 0.000001475 12 1 0.000003654 0.000000752 -0.000000042 13 1 -0.000002191 -0.000003336 -0.000000174 14 1 -0.000000660 0.000001619 -0.000001264 15 1 -0.000002029 0.000000972 -0.000000290 16 1 -0.000000123 0.000000475 0.000001431 17 16 -0.014710239 -0.019808567 -0.000699516 18 8 -0.000006126 0.000000869 -0.000001287 19 8 -0.000000140 0.000003191 -0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.019808567 RMS 0.004305237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013687115 RMS 0.001882004 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 --- -0.00393 0.00150 0.00307 0.00927 0.00989 Eigenvalues --- 0.01186 0.01340 0.01473 0.01658 0.01759 Eigenvalues --- 0.01784 0.01930 0.02018 0.02302 0.02641 Eigenvalues --- 0.04026 0.04301 0.04440 0.04444 0.04695 Eigenvalues --- 0.04778 0.06778 0.08504 0.08568 0.09241 Eigenvalues --- 0.10146 0.10388 0.10676 0.10744 0.11244 Eigenvalues --- 0.13484 0.14654 0.16727 0.25900 0.25982 Eigenvalues --- 0.26676 0.26826 0.26896 0.27381 0.27926 Eigenvalues --- 0.28026 0.33502 0.33948 0.37121 0.39802 Eigenvalues --- 0.49384 0.52857 0.53914 0.61814 0.75746 Eigenvalues --- 0.76393 Eigenvectors required to have negative eigenvalues: R13 R6 D1 D44 D34 1 0.46740 0.46011 -0.24502 0.24414 -0.23776 D11 D37 D12 D4 D45 1 0.23673 -0.21317 0.21202 -0.18727 0.18656 RFO step: Lambda0=1.203787264D-02 Lambda=-4.22025353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.06848661 RMS(Int)= 0.00319011 Iteration 2 RMS(Cart)= 0.00436474 RMS(Int)= 0.00149067 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00149064 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00149064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58108 0.00061 0.00000 0.02433 0.02493 2.60601 R2 2.72525 0.00127 0.00000 -0.02289 -0.02153 2.70372 R3 2.05721 0.00000 0.00000 -0.00185 -0.00185 2.05536 R4 2.79741 0.00054 0.00000 0.00591 0.00633 2.80373 R5 2.06515 0.00000 0.00000 -0.00291 -0.00291 2.06224 R6 4.54974 0.01369 0.00000 -0.15887 -0.16023 4.38951 R7 2.81081 0.00129 0.00000 0.00263 0.00372 2.81453 R8 2.53296 0.00000 0.00000 -0.00301 -0.00301 2.52995 R9 2.79654 0.00055 0.00000 0.00622 0.00667 2.80321 R10 2.53313 0.00000 0.00000 -0.00307 -0.00307 2.53006 R11 2.58039 0.00061 0.00000 0.02452 0.02515 2.60553 R12 2.06498 0.00000 0.00000 -0.00295 -0.00295 2.06203 R13 4.57736 0.01331 0.00000 -0.17748 -0.17895 4.39841 R14 2.05733 0.00000 0.00000 -0.00177 -0.00177 2.05555 R15 2.04128 0.00000 0.00000 0.00007 0.00007 2.04135 R16 2.04297 0.00000 0.00000 -0.00009 -0.00009 2.04288 R17 2.04126 0.00000 0.00000 0.00010 0.00010 2.04136 R18 2.04299 0.00000 0.00000 -0.00013 -0.00013 2.04287 R19 2.70165 0.00001 0.00000 0.00468 0.00468 2.70634 R20 2.69323 0.00000 0.00000 0.00490 0.00490 2.69813 A1 2.06030 0.00048 0.00000 -0.01654 -0.02012 2.04018 A2 2.13376 -0.00025 0.00000 -0.00444 -0.00292 2.13084 A3 2.07436 -0.00014 0.00000 0.01578 0.01747 2.09182 A4 2.12228 -0.00082 0.00000 -0.03655 -0.04323 2.07905 A5 2.10677 0.00039 0.00000 0.00375 0.00503 2.11180 A6 1.52694 0.00045 0.00000 0.05992 0.06225 1.58918 A7 2.02590 0.00040 0.00000 0.01186 0.01315 2.03905 A8 1.44397 0.00034 0.00000 0.05790 0.06054 1.50451 A9 1.96913 -0.00095 0.00000 -0.04820 -0.05028 1.91885 A10 2.00281 0.00046 0.00000 -0.01628 -0.01954 1.98327 A11 2.11530 -0.00023 0.00000 0.00839 0.01001 2.12531 A12 2.16494 -0.00024 0.00000 0.00772 0.00929 2.17423 A13 2.00333 0.00045 0.00000 -0.01645 -0.01969 1.98364 A14 2.16441 -0.00023 0.00000 0.00791 0.00947 2.17388 A15 2.11531 -0.00022 0.00000 0.00838 0.00999 2.12530 A16 2.12386 -0.00082 0.00000 -0.03686 -0.04391 2.07995 A17 2.02604 0.00039 0.00000 0.01204 0.01350 2.03953 A18 1.43739 0.00039 0.00000 0.06204 0.06481 1.50220 A19 2.10654 0.00039 0.00000 0.00414 0.00552 2.11206 A20 1.52156 0.00051 0.00000 0.06275 0.06528 1.58684 A21 1.97593 -0.00104 0.00000 -0.05495 -0.05705 1.91888 A22 2.06129 0.00049 0.00000 -0.01664 -0.02021 2.04109 A23 2.07399 -0.00014 0.00000 0.01576 0.01743 2.09142 A24 2.13340 -0.00026 0.00000 -0.00443 -0.00294 2.13046 A25 2.15664 0.00000 0.00000 -0.00021 -0.00021 2.15643 A26 2.15435 0.00000 0.00000 -0.00066 -0.00066 2.15369 A27 1.97219 0.00000 0.00000 0.00088 0.00087 1.97307 A28 2.15667 0.00000 0.00000 -0.00030 -0.00030 2.15637 A29 2.15433 0.00000 0.00000 -0.00060 -0.00060 2.15373 A30 1.97217 0.00000 0.00000 0.00090 0.00090 1.97308 A31 1.20020 -0.00297 0.00000 0.03042 0.02783 1.22803 A32 1.89038 0.00053 0.00000 0.02379 0.02357 1.91395 A33 2.00673 0.00073 0.00000 0.00223 0.00301 2.00974 A34 1.88719 0.00053 0.00000 0.02605 0.02588 1.91307 A35 2.01524 0.00070 0.00000 -0.00927 -0.00880 2.00643 A36 2.21048 -0.00055 0.00000 -0.03700 -0.03726 2.17322 D1 0.48396 -0.00043 0.00000 0.16632 0.16432 0.64828 D2 -2.92060 -0.00048 0.00000 0.07242 0.07156 -2.84904 D3 -0.91028 -0.00124 0.00000 0.05421 0.05340 -0.85688 D4 -2.84369 0.00014 0.00000 0.13552 0.13448 -2.70921 D5 0.03493 0.00008 0.00000 0.04161 0.04172 0.07665 D6 2.04525 -0.00067 0.00000 0.02341 0.02356 2.06881 D7 -0.00118 0.00001 0.00000 -0.00030 -0.00025 -0.00143 D8 2.96241 0.00055 0.00000 -0.03304 -0.03249 2.92992 D9 -2.96320 -0.00053 0.00000 0.03150 0.03100 -2.93220 D10 0.00039 0.00002 0.00000 -0.00125 -0.00124 -0.00084 D11 -0.47243 0.00044 0.00000 -0.15854 -0.15656 -0.62899 D12 2.65203 0.00000 0.00000 -0.16891 -0.16762 2.48441 D13 2.92063 0.00048 0.00000 -0.06800 -0.06690 2.85373 D14 -0.23809 0.00004 0.00000 -0.07837 -0.07796 -0.31605 D15 0.96767 0.00136 0.00000 -0.04253 -0.04175 0.92592 D16 -2.19105 0.00092 0.00000 -0.05291 -0.05281 -2.24386 D17 1.00132 -0.00042 0.00000 -0.03246 -0.03241 0.96891 D18 -0.79440 -0.00009 0.00000 -0.06110 -0.06113 -0.85553 D19 2.90616 -0.00087 0.00000 -0.03260 -0.03287 2.87329 D20 -1.13316 0.00054 0.00000 0.02308 0.02309 -1.11007 D21 -2.92887 0.00086 0.00000 -0.00557 -0.00563 -2.93450 D22 0.77168 0.00009 0.00000 0.02294 0.02263 0.79431 D23 3.13795 0.00002 0.00000 -0.01048 -0.01035 3.12760 D24 1.34224 0.00035 0.00000 -0.03913 -0.03907 1.30317 D25 -1.24040 -0.00043 0.00000 -0.01062 -0.01080 -1.25120 D26 0.00701 -0.00001 0.00000 -0.00448 -0.00449 0.00252 D27 3.13139 -0.00047 0.00000 -0.01499 -0.01569 3.11570 D28 -3.11690 0.00045 0.00000 0.00623 0.00693 -3.10997 D29 0.00748 -0.00002 0.00000 -0.00428 -0.00427 0.00321 D30 0.02127 0.00024 0.00000 0.00469 0.00518 0.02645 D31 -3.12311 0.00024 0.00000 0.00738 0.00788 -3.11523 D32 -3.13909 -0.00024 0.00000 -0.00692 -0.00742 3.13668 D33 -0.00029 -0.00024 0.00000 -0.00422 -0.00472 -0.00500 D34 0.46058 -0.00042 0.00000 0.16568 0.16363 0.62421 D35 -2.92596 -0.00051 0.00000 0.07369 0.07261 -2.85335 D36 -0.96853 -0.00146 0.00000 0.04249 0.04189 -0.92664 D37 -2.66433 0.00003 0.00000 0.17586 0.17448 -2.48985 D38 0.23231 -0.00006 0.00000 0.08387 0.08345 0.31577 D39 2.18974 -0.00101 0.00000 0.05267 0.05274 2.24248 D40 3.13938 0.00024 0.00000 0.00629 0.00676 -3.13704 D41 0.00076 0.00024 0.00000 0.00353 0.00400 0.00476 D42 -0.02048 -0.00024 0.00000 -0.00510 -0.00558 -0.02606 D43 3.12408 -0.00024 0.00000 -0.00786 -0.00834 3.11575 D44 -0.47847 0.00041 0.00000 -0.16850 -0.16639 -0.64485 D45 2.84755 -0.00017 0.00000 -0.13668 -0.13551 2.71204 D46 2.91921 0.00051 0.00000 -0.07304 -0.07217 2.84704 D47 -0.03796 -0.00006 0.00000 -0.04123 -0.04129 -0.07926 D48 0.90429 0.00133 0.00000 -0.04865 -0.04796 0.85633 D49 -2.05288 0.00075 0.00000 -0.01683 -0.01709 -2.06996 D50 1.13621 -0.00056 0.00000 -0.02541 -0.02521 1.11100 D51 2.93647 -0.00088 0.00000 -0.00017 0.00017 2.93664 D52 -0.75685 -0.00010 0.00000 -0.04160 -0.04095 -0.79781 D53 -1.00178 0.00043 0.00000 0.03304 0.03270 -0.96907 D54 0.79848 0.00011 0.00000 0.05828 0.05808 0.85656 D55 -2.89484 0.00089 0.00000 0.01685 0.01696 -2.87788 D56 -3.13706 -0.00003 0.00000 0.01027 0.01006 -3.12701 D57 -1.33681 -0.00035 0.00000 0.03551 0.03544 -1.30137 D58 1.25306 0.00043 0.00000 -0.00592 -0.00569 1.24737 Item Value Threshold Converged? Maximum Force 0.013687 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.260856 0.001800 NO RMS Displacement 0.070160 0.001200 NO Predicted change in Energy= 5.164694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517030 1.326943 -0.005023 2 6 0 -1.914528 0.243441 0.598942 3 6 0 -0.685334 -0.328162 -0.004080 4 6 0 -0.681751 -0.299258 -1.493181 5 6 0 -1.906182 0.298324 -2.079809 6 6 0 -2.513182 1.355419 -1.435483 7 1 0 0.303491 -0.795840 1.829357 8 1 0 -3.143577 2.022552 0.548651 9 1 0 -2.105147 0.006323 1.646966 10 6 0 0.321904 -0.786669 0.749317 11 6 0 0.327997 -0.731650 -2.258668 12 1 0 -2.092544 0.102382 -3.136948 13 1 0 -3.137616 2.072273 -1.964072 14 1 0 0.314977 -0.699277 -3.338344 15 1 0 1.241175 -1.149761 -1.858749 16 1 0 1.238380 -1.186350 0.338231 17 16 0 -3.083203 -1.224209 -0.770633 18 8 0 -4.473806 -0.881838 -0.768134 19 8 0 -2.578834 -2.559643 -0.799069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379043 0.000000 3 C 2.468701 1.483672 0.000000 4 C 2.868343 2.488220 1.489385 0.000000 5 C 2.394980 2.679326 2.488293 1.483397 0.000000 6 C 1.430749 2.394529 2.867819 2.468891 1.378787 7 H 3.978254 2.741102 2.134946 3.500937 4.621843 8 H 1.087652 2.162944 3.445915 3.952273 3.378299 9 H 2.154705 1.091291 2.203112 3.461208 3.743488 10 C 3.618830 2.466854 1.338792 2.504733 3.761054 11 C 4.172637 3.761070 2.504557 1.338852 2.466656 12 H 3.389498 3.742788 3.461281 2.203094 1.091177 13 H 2.185982 3.377812 3.951878 3.446327 2.162572 14 H 4.820462 4.621864 3.500809 2.134973 2.740924 15 H 4.867696 4.235530 2.797545 2.134160 3.471552 16 H 4.531840 3.471758 2.134090 2.797840 4.235498 17 S 2.723066 2.322829 2.672130 2.672935 2.327536 18 O 3.047955 3.112082 3.904210 3.904455 3.115440 19 O 3.967352 3.202033 3.032632 3.031510 3.203237 6 7 8 9 10 6 C 0.000000 7 H 4.818791 0.000000 8 H 2.186150 4.633123 0.000000 9 H 3.389402 2.545245 2.519884 0.000000 10 C 4.171283 1.080237 4.465596 2.706508 0.000000 11 C 3.620192 4.088602 5.245807 4.660340 3.008494 12 H 2.154535 5.586768 4.286649 4.784895 4.660797 13 H 1.087751 5.870042 2.513222 4.286460 5.244455 14 H 3.980093 5.168616 5.871854 5.586429 4.088601 15 H 4.533241 3.821863 5.923275 4.982413 2.789068 16 H 4.866300 1.802768 5.435336 3.783442 1.081048 17 S 2.724230 4.291055 3.505084 2.883677 3.754523 18 O 3.048724 5.438468 3.455273 3.497440 5.030959 19 O 3.966994 4.281054 4.809552 3.576542 3.735668 11 12 13 14 15 11 C 0.000000 12 H 2.706659 0.000000 13 H 4.467577 2.519580 0.000000 14 H 1.080240 2.545461 4.635785 0.000000 15 H 1.081039 3.783561 5.437499 1.802770 0.000000 16 H 2.789164 4.983248 5.921871 3.821926 2.197287 17 S 3.754084 2.888026 3.506287 4.291423 4.459796 18 O 5.030065 3.500054 3.455784 5.437991 5.824279 19 O 3.731173 3.576106 4.808754 4.275864 4.207512 16 17 18 19 16 H 0.000000 17 S 4.461737 0.000000 18 O 5.826306 1.432131 0.000000 19 O 4.213136 1.427789 2.531186 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 -0.510727 1.821179 0.709904 2 6 0 0.053116 0.730005 1.336946 3 6 0 1.258684 0.099995 0.744514 4 6 0 1.259116 0.095288 -0.744864 5 6 0 0.055900 0.724353 -1.342372 6 6 0 -0.509879 1.817351 -0.720839 7 1 0 2.234774 -0.362578 2.586053 8 1 0 -1.109627 2.551714 1.248999 9 1 0 -0.143151 0.523692 2.390431 10 6 0 2.250456 -0.378357 1.506045 11 6 0 2.250062 -0.391187 -1.502421 12 1 0 -0.140551 0.511729 -2.394449 13 1 0 -1.108946 2.544721 -1.264212 14 1 0 2.235190 -0.382617 -2.582524 15 1 0 3.148329 -0.833648 -1.095000 16 1 0 3.150404 -0.820745 1.102248 17 16 0 -1.172757 -0.723879 0.003158 18 8 0 -2.549776 -0.330415 0.000714 19 8 0 -0.718060 -2.077330 0.003840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4388112 0.9931958 0.9140213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3209304088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.010717 -0.001069 0.022184 Ang= 2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.172190234356E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0005 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 -0.003349561 0.001089129 -0.004929219 2 6 0.006291764 0.003325846 0.006525560 3 6 -0.000207950 -0.000960645 -0.000772467 4 6 -0.000127950 -0.001017716 0.000690357 5 6 0.006094874 0.003341086 -0.006160458 6 6 -0.003394719 0.001025705 0.004925664 7 1 -0.000028646 -0.000003121 -0.000022131 8 1 0.000019010 0.000016085 -0.000302725 9 1 0.000675546 0.000571312 0.000279793 10 6 -0.000287306 -0.000327738 -0.000238402 11 6 -0.000290898 -0.000317549 0.000232296 12 1 0.000742336 0.000625681 -0.000295685 13 1 0.000031529 0.000016177 0.000307768 14 1 -0.000028822 0.000000801 0.000022178 15 1 -0.000040299 -0.000056000 -0.000001277 16 1 -0.000037546 -0.000052311 -0.000000998 17 16 -0.007262509 -0.008526017 -0.000393988 18 8 0.000790371 0.000577899 0.000054403 19 8 0.000410777 0.000671377 0.000079330 ------------------------------------------------------------------- Cartesian Forces: Max 0.008526017 RMS 0.002601894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005452919 RMS 0.001014620 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 --- -0.01267 0.00151 0.00307 0.00927 0.00989 Eigenvalues --- 0.01288 0.01364 0.01471 0.01667 0.01758 Eigenvalues --- 0.01788 0.01929 0.02051 0.02301 0.02639 Eigenvalues --- 0.04083 0.04289 0.04440 0.04445 0.04722 Eigenvalues --- 0.04768 0.06870 0.08504 0.08568 0.09230 Eigenvalues --- 0.10136 0.10374 0.10675 0.10744 0.11169 Eigenvalues --- 0.13451 0.14652 0.16724 0.25899 0.25975 Eigenvalues --- 0.26673 0.26826 0.26896 0.27374 0.27926 Eigenvalues --- 0.28026 0.33445 0.33914 0.37061 0.39773 Eigenvalues --- 0.49383 0.52854 0.53843 0.61700 0.75746 Eigenvalues --- 0.76390 Eigenvectors required to have negative eigenvalues: R13 R6 D1 D44 D34 1 0.50425 0.49612 -0.22089 0.22080 -0.21499 D11 D37 D12 D4 D45 1 0.21286 -0.19052 0.18805 -0.18513 0.18509 RFO step: Lambda0=3.942438733D-03 Lambda=-2.94690458D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.03824200 RMS(Int)= 0.00123015 Iteration 2 RMS(Cart)= 0.00160901 RMS(Int)= 0.00047878 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00047878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60601 0.00348 0.00000 0.03368 0.03377 2.63979 R2 2.70372 -0.00255 0.00000 -0.03788 -0.03775 2.66598 R3 2.05536 -0.00015 0.00000 -0.00208 -0.00208 2.05329 R4 2.80373 0.00061 0.00000 0.00522 0.00525 2.80898 R5 2.06224 0.00003 0.00000 -0.00143 -0.00143 2.06081 R6 4.38951 0.00545 0.00000 -0.18308 -0.18313 4.20638 R7 2.81453 0.00031 0.00000 0.00138 0.00141 2.81594 R8 2.52995 -0.00028 0.00000 -0.00231 -0.00231 2.52764 R9 2.80321 0.00065 0.00000 0.00581 0.00580 2.80901 R10 2.53006 -0.00030 0.00000 -0.00247 -0.00247 2.52759 R11 2.60553 0.00355 0.00000 0.03385 0.03388 2.63941 R12 2.06203 0.00005 0.00000 -0.00139 -0.00139 2.06064 R13 4.39841 0.00533 0.00000 -0.20084 -0.20098 4.19742 R14 2.05555 -0.00016 0.00000 -0.00220 -0.00220 2.05335 R15 2.04135 -0.00002 0.00000 0.00002 0.00002 2.04137 R16 2.04288 -0.00001 0.00000 0.00000 0.00000 2.04288 R17 2.04136 -0.00002 0.00000 0.00003 0.00003 2.04139 R18 2.04287 -0.00001 0.00000 -0.00004 -0.00004 2.04283 R19 2.70634 -0.00063 0.00000 0.00499 0.00499 2.71132 R20 2.69813 -0.00048 0.00000 0.00454 0.00454 2.70267 A1 2.04018 0.00049 0.00000 -0.01498 -0.01620 2.02398 A2 2.13084 0.00000 0.00000 -0.00543 -0.00484 2.12600 A3 2.09182 -0.00034 0.00000 0.02163 0.02227 2.11409 A4 2.07905 0.00008 0.00000 -0.02038 -0.02218 2.05688 A5 2.11180 0.00015 0.00000 -0.00721 -0.00755 2.10426 A6 1.58918 -0.00069 0.00000 0.02153 0.02212 1.61131 A7 2.03905 0.00007 0.00000 0.00406 0.00345 2.04250 A8 1.50451 -0.00037 0.00000 0.03644 0.03689 1.54140 A9 1.91885 0.00021 0.00000 0.00724 0.00676 1.92561 A10 1.98327 0.00040 0.00000 -0.01659 -0.01784 1.96543 A11 2.12531 -0.00005 0.00000 0.00973 0.01036 2.13567 A12 2.17423 -0.00036 0.00000 0.00692 0.00754 2.18177 A13 1.98364 0.00037 0.00000 -0.01671 -0.01800 1.96564 A14 2.17388 -0.00034 0.00000 0.00730 0.00794 2.18182 A15 2.12530 -0.00004 0.00000 0.00943 0.01008 2.13538 A16 2.07995 0.00007 0.00000 -0.02263 -0.02478 2.05517 A17 2.03953 0.00005 0.00000 0.00379 0.00314 2.04268 A18 1.50220 -0.00034 0.00000 0.04270 0.04322 1.54542 A19 2.11206 0.00015 0.00000 -0.00612 -0.00649 2.10557 A20 1.58684 -0.00066 0.00000 0.02510 0.02584 1.61267 A21 1.91888 0.00022 0.00000 0.00222 0.00175 1.92062 A22 2.04109 0.00044 0.00000 -0.01620 -0.01748 2.02361 A23 2.09142 -0.00031 0.00000 0.02204 0.02272 2.11414 A24 2.13046 0.00003 0.00000 -0.00482 -0.00421 2.12625 A25 2.15643 -0.00003 0.00000 -0.00022 -0.00022 2.15621 A26 2.15369 0.00001 0.00000 -0.00064 -0.00064 2.15305 A27 1.97307 0.00002 0.00000 0.00085 0.00085 1.97392 A28 2.15637 -0.00003 0.00000 -0.00026 -0.00026 2.15612 A29 2.15373 0.00001 0.00000 -0.00059 -0.00059 2.15314 A30 1.97308 0.00002 0.00000 0.00085 0.00085 1.97393 A31 1.22803 -0.00095 0.00000 0.03939 0.03947 1.26750 A32 1.91395 -0.00002 0.00000 0.01724 0.01635 1.93030 A33 2.00974 -0.00009 0.00000 -0.00260 -0.00254 2.00720 A34 1.91307 0.00001 0.00000 0.02594 0.02539 1.93846 A35 2.00643 -0.00004 0.00000 -0.01245 -0.01273 1.99371 A36 2.17322 0.00044 0.00000 -0.03222 -0.03197 2.14125 D1 0.64828 -0.00162 0.00000 0.08924 0.08873 0.73701 D2 -2.84904 -0.00066 0.00000 0.01420 0.01431 -2.83473 D3 -0.85688 -0.00082 0.00000 0.03516 0.03494 -0.82193 D4 -2.70921 -0.00084 0.00000 0.09827 0.09789 -2.61132 D5 0.07665 0.00013 0.00000 0.02323 0.02347 0.10013 D6 2.06881 -0.00003 0.00000 0.04419 0.04411 2.11293 D7 -0.00143 0.00002 0.00000 -0.00011 -0.00005 -0.00149 D8 2.92992 0.00082 0.00000 0.00441 0.00464 2.93456 D9 -2.93220 -0.00079 0.00000 -0.00553 -0.00567 -2.93787 D10 -0.00084 0.00001 0.00000 -0.00101 -0.00098 -0.00182 D11 -0.62899 0.00161 0.00000 -0.08065 -0.08001 -0.70900 D12 2.48441 0.00127 0.00000 -0.07795 -0.07753 2.40688 D13 2.85373 0.00066 0.00000 -0.00667 -0.00625 2.84748 D14 -0.31605 0.00033 0.00000 -0.00398 -0.00378 -0.31983 D15 0.92592 0.00061 0.00000 -0.03407 -0.03383 0.89209 D16 -2.24386 0.00027 0.00000 -0.03138 -0.03135 -2.27522 D17 0.96891 0.00021 0.00000 -0.00980 -0.00976 0.95914 D18 -0.85553 0.00046 0.00000 -0.04440 -0.04485 -0.90038 D19 2.87329 -0.00017 0.00000 -0.00855 -0.00858 2.86471 D20 -1.11007 0.00008 0.00000 0.01263 0.01302 -1.09705 D21 -2.93450 0.00033 0.00000 -0.02198 -0.02207 -2.95657 D22 0.79431 -0.00030 0.00000 0.01387 0.01421 0.80852 D23 3.12760 0.00012 0.00000 -0.00614 -0.00598 3.12162 D24 1.30317 0.00037 0.00000 -0.04074 -0.04107 1.26210 D25 -1.25120 -0.00026 0.00000 -0.00490 -0.00479 -1.25599 D26 0.00252 -0.00001 0.00000 -0.00942 -0.00936 -0.00684 D27 3.11570 -0.00035 0.00000 -0.00860 -0.00877 3.10693 D28 -3.10997 0.00033 0.00000 -0.01224 -0.01195 -3.12191 D29 0.00321 -0.00001 0.00000 -0.01142 -0.01135 -0.00814 D30 0.02645 0.00019 0.00000 -0.00577 -0.00564 0.02081 D31 -3.11523 0.00013 0.00000 -0.00672 -0.00659 -3.12183 D32 3.13668 -0.00017 0.00000 -0.00314 -0.00326 3.13341 D33 -0.00500 -0.00023 0.00000 -0.00409 -0.00421 -0.00922 D34 0.62421 -0.00158 0.00000 0.09570 0.09503 0.71924 D35 -2.85335 -0.00070 0.00000 0.01625 0.01591 -2.83744 D36 -0.92664 -0.00062 0.00000 0.04117 0.04111 -0.88553 D37 -2.48985 -0.00124 0.00000 0.09492 0.09448 -2.39538 D38 0.31577 -0.00036 0.00000 0.01548 0.01536 0.33112 D39 2.24248 -0.00029 0.00000 0.04040 0.04056 2.28304 D40 -3.13704 0.00017 0.00000 0.00314 0.00327 -3.13377 D41 0.00476 0.00024 0.00000 0.00388 0.00402 0.00878 D42 -0.02606 -0.00019 0.00000 0.00362 0.00349 -0.02257 D43 3.11575 -0.00012 0.00000 0.00437 0.00423 3.11998 D44 -0.64485 0.00159 0.00000 -0.09369 -0.09303 -0.73788 D45 2.71204 0.00081 0.00000 -0.10174 -0.10123 2.61081 D46 2.84704 0.00070 0.00000 -0.01261 -0.01265 2.83439 D47 -0.07926 -0.00009 0.00000 -0.02067 -0.02085 -0.10010 D48 0.85633 0.00083 0.00000 -0.03024 -0.03007 0.82626 D49 -2.06996 0.00005 0.00000 -0.03830 -0.03826 -2.10823 D50 1.11100 -0.00009 0.00000 -0.01603 -0.01638 1.09463 D51 2.93664 -0.00037 0.00000 0.00657 0.00684 2.94348 D52 -0.79781 0.00035 0.00000 -0.03027 -0.03043 -0.82823 D53 -0.96907 -0.00021 0.00000 0.00927 0.00910 -0.95997 D54 0.85656 -0.00049 0.00000 0.03186 0.03232 0.88889 D55 -2.87788 0.00023 0.00000 -0.00498 -0.00495 -2.88283 D56 -3.12701 -0.00014 0.00000 0.00418 0.00394 -3.12306 D57 -1.30137 -0.00042 0.00000 0.02677 0.02717 -1.27421 D58 1.24737 0.00031 0.00000 -0.01007 -0.01011 1.23726 Item Value Threshold Converged? Maximum Force 0.005453 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.142004 0.001800 NO RMS Displacement 0.038702 0.001200 NO Predicted change in Energy= 2.118111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504865 1.324470 -0.017520 2 6 0 -1.947149 0.189461 0.575842 3 6 0 -0.688742 -0.349593 -0.003266 4 6 0 -0.684828 -0.319749 -1.493095 5 6 0 -1.943873 0.233549 -2.057229 6 6 0 -2.504016 1.347666 -1.428104 7 1 0 0.298475 -0.782142 1.838223 8 1 0 -3.079627 2.046664 0.555789 9 1 0 -2.154486 -0.049322 1.619519 10 6 0 0.324090 -0.777730 0.758289 11 6 0 0.335303 -0.708853 -2.265723 12 1 0 -2.148856 0.027237 -3.108175 13 1 0 -3.079433 2.087284 -1.978135 14 1 0 0.314957 -0.670437 -3.345105 15 1 0 1.265229 -1.095215 -1.872578 16 1 0 1.252818 -1.156051 0.354561 17 16 0 -3.075137 -1.179016 -0.769385 18 8 0 -4.473712 -0.858997 -0.757444 19 8 0 -2.590957 -2.524224 -0.807193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396915 0.000000 3 C 2.470019 1.486450 0.000000 4 C 2.862397 2.476540 1.490133 0.000000 5 C 2.380176 2.633443 2.476726 1.486465 0.000000 6 C 1.410775 2.380618 2.864623 2.468591 1.396716 7 H 3.967406 2.753260 2.133724 3.504051 4.608069 8 H 1.086553 2.175341 3.430877 3.941180 3.377157 9 H 2.165634 1.090535 2.207261 3.452737 3.693624 10 C 3.608893 2.475332 1.337571 2.509261 3.754129 11 C 4.153959 3.753805 2.509272 1.337544 2.475123 12 H 3.370712 3.693099 3.451723 2.207320 1.090444 13 H 2.180831 3.377366 3.943840 3.429753 2.175336 14 H 4.796235 4.607643 3.504032 2.133657 2.752839 15 H 4.848683 4.238458 2.805046 2.132622 3.478225 16 H 4.517922 3.478385 2.132621 2.804944 4.238698 17 S 2.675436 2.225921 2.640031 2.641150 2.221180 18 O 3.031728 3.043096 3.892849 3.897129 3.046832 19 O 3.929815 3.113095 2.998957 2.993911 3.096227 6 7 8 9 10 6 C 0.000000 7 H 4.801971 0.000000 8 H 2.180770 4.588938 0.000000 9 H 3.370720 2.569411 2.525978 0.000000 10 C 4.158822 1.080247 4.427583 2.723166 0.000000 11 C 3.604526 4.104765 5.216852 4.661452 3.024817 12 H 2.166174 5.577757 4.285913 4.728317 4.659718 13 H 1.086588 5.848799 2.534249 4.285292 5.223053 14 H 3.961595 5.184558 5.841473 5.579555 4.104807 15 H 4.513583 3.847424 5.886097 4.998308 2.812116 16 H 4.853895 1.803283 5.391471 3.799301 1.081045 17 S 2.672866 4.282334 3.487279 2.798333 3.748274 18 O 3.032961 5.432969 3.480074 3.418235 5.032191 19 O 3.922324 4.287411 4.794740 3.493505 3.741453 11 12 13 14 15 11 C 0.000000 12 H 2.724445 0.000000 13 H 4.422840 2.527203 0.000000 14 H 1.080258 2.571626 4.582086 0.000000 15 H 1.081019 3.800340 5.386607 1.803273 0.000000 16 H 2.812065 4.996209 5.893140 3.847459 2.228004 17 S 3.753822 2.789799 3.482788 4.287857 4.479155 18 O 5.042229 3.422908 3.480614 5.446365 5.851048 19 O 3.739770 3.464091 4.782857 4.280404 4.248209 16 17 18 19 16 H 0.000000 17 S 4.471574 0.000000 18 O 5.841057 1.434771 0.000000 19 O 4.242190 1.430190 2.514005 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 -0.514794 1.809715 0.693867 2 6 0 0.012732 0.674531 1.313903 3 6 0 1.255019 0.087519 0.746739 4 6 0 1.257302 0.081331 -0.743379 5 6 0 0.012892 0.655044 -1.319468 6 6 0 -0.515625 1.798878 -0.716866 7 1 0 2.233089 -0.327319 2.597162 8 1 0 -1.068705 2.560940 1.250142 9 1 0 -0.199329 0.466720 2.363242 10 6 0 2.257045 -0.349636 1.517411 11 6 0 2.265174 -0.353989 -1.507391 12 1 0 -0.199365 0.429137 -2.364925 13 1 0 -1.071558 2.540460 -1.284023 14 1 0 2.244113 -0.341056 -2.587366 15 1 0 3.184860 -0.756011 -1.105948 16 1 0 3.174447 -0.762794 1.122022 17 16 0 -1.154362 -0.694660 0.003204 18 8 0 -2.543668 -0.336378 0.008791 19 8 0 -0.707112 -2.053107 -0.002600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4740272 0.9974595 0.9275087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5945602617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000597 0.000298 -0.002744 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.173279516546E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0005 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 -0.006025562 0.008425652 -0.012450697 2 6 -0.001031722 -0.014547002 0.001478825 3 6 0.002425640 0.001111597 0.000323346 4 6 0.002646860 0.000908108 -0.000256380 5 6 -0.001303063 -0.014669215 -0.002103319 6 6 -0.006194318 0.008411826 0.012838634 7 1 -0.000006781 0.000108464 -0.000030198 8 1 0.000861591 0.000486568 -0.000097981 9 1 0.001057810 0.001040550 0.000777383 10 6 -0.000248447 -0.000549403 -0.000469108 11 6 -0.000267987 -0.000578708 0.000457317 12 1 0.001156194 0.001203519 -0.000894332 13 1 0.000915566 0.000520849 0.000128286 14 1 -0.000008271 0.000111808 0.000030382 15 1 -0.000057479 -0.000188691 -0.000016422 16 1 -0.000061366 -0.000177656 0.000013001 17 16 0.004589482 0.007101731 0.000089926 18 8 0.001822199 0.000036000 -0.000046005 19 8 -0.000270345 0.001244001 0.000227342 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669215 RMS 0.004340508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011316414 RMS 0.001895316 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04467 0.00167 0.00306 0.00926 0.00989 Eigenvalues --- 0.01330 0.01408 0.01471 0.01703 0.01756 Eigenvalues --- 0.01783 0.01929 0.02004 0.02297 0.02635 Eigenvalues --- 0.04088 0.04264 0.04440 0.04442 0.04708 Eigenvalues --- 0.04739 0.06910 0.08504 0.08567 0.09169 Eigenvalues --- 0.10123 0.10374 0.10675 0.10743 0.11074 Eigenvalues --- 0.13404 0.14652 0.16719 0.25899 0.25964 Eigenvalues --- 0.26665 0.26826 0.26895 0.27366 0.27925 Eigenvalues --- 0.28025 0.33368 0.33866 0.36621 0.39624 Eigenvalues --- 0.49379 0.52825 0.53741 0.60856 0.75746 Eigenvalues --- 0.76382 Eigenvectors required to have negative eigenvalues: R13 R6 D44 D1 D34 1 -0.54809 -0.54547 -0.18114 0.18053 0.17532 D11 D45 D4 D37 D12 1 -0.17228 -0.17103 0.17021 0.13819 -0.13373 RFO step: Lambda0=2.362943128D-03 Lambda=-1.24957860D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02995292 RMS(Int)= 0.00056017 Iteration 2 RMS(Cart)= 0.00070567 RMS(Int)= 0.00027007 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63979 0.01103 0.00000 -0.00488 -0.00476 2.63502 R2 2.66598 -0.00841 0.00000 0.00173 0.00202 2.66800 R3 2.05329 -0.00018 0.00000 0.00062 0.00062 2.05390 R4 2.80898 0.00164 0.00000 -0.00324 -0.00319 2.80579 R5 2.06081 0.00032 0.00000 0.00020 0.00020 2.06101 R6 4.20638 -0.00530 0.00000 0.10555 0.10525 4.31163 R7 2.81594 -0.00014 0.00000 -0.00146 -0.00127 2.81468 R8 2.52764 -0.00032 0.00000 0.00145 0.00145 2.52910 R9 2.80901 0.00187 0.00000 -0.00275 -0.00265 2.80637 R10 2.52759 -0.00034 0.00000 0.00134 0.00134 2.52893 R11 2.63941 0.01132 0.00000 -0.00463 -0.00449 2.63492 R12 2.06064 0.00042 0.00000 0.00031 0.00031 2.06095 R13 4.19742 -0.00516 0.00000 0.10517 0.10490 4.30232 R14 2.05335 -0.00020 0.00000 0.00044 0.00044 2.05379 R15 2.04137 -0.00003 0.00000 -0.00005 -0.00005 2.04132 R16 2.04288 0.00000 0.00000 -0.00001 -0.00001 2.04287 R17 2.04139 -0.00003 0.00000 -0.00005 -0.00005 2.04134 R18 2.04283 0.00001 0.00000 0.00000 0.00000 2.04283 R19 2.71132 -0.00177 0.00000 -0.00500 -0.00500 2.70632 R20 2.70267 -0.00127 0.00000 -0.00420 -0.00420 2.69846 A1 2.02398 -0.00014 0.00000 0.01469 0.01399 2.03797 A2 2.12600 0.00029 0.00000 -0.00326 -0.00309 2.12291 A3 2.11409 -0.00009 0.00000 -0.00645 -0.00624 2.10785 A4 2.05688 0.00030 0.00000 0.01911 0.01791 2.07479 A5 2.10426 -0.00030 0.00000 -0.00327 -0.00293 2.10133 A6 1.61131 -0.00068 0.00000 -0.02815 -0.02772 1.58359 A7 2.04250 -0.00025 0.00000 -0.00344 -0.00311 2.03938 A8 1.54140 0.00008 0.00000 -0.02621 -0.02570 1.51570 A9 1.92561 0.00126 0.00000 0.02719 0.02677 1.95239 A10 1.96543 -0.00015 0.00000 0.01335 0.01269 1.97812 A11 2.13567 0.00048 0.00000 -0.00605 -0.00573 2.12994 A12 2.18177 -0.00031 0.00000 -0.00712 -0.00681 2.17496 A13 1.96564 -0.00022 0.00000 0.01321 0.01262 1.97826 A14 2.18182 -0.00028 0.00000 -0.00684 -0.00656 2.17526 A15 2.13538 0.00051 0.00000 -0.00625 -0.00596 2.12942 A16 2.05517 0.00026 0.00000 0.01775 0.01666 2.07183 A17 2.04268 -0.00028 0.00000 -0.00403 -0.00371 2.03896 A18 1.54542 0.00002 0.00000 -0.02423 -0.02376 1.52166 A19 2.10557 -0.00026 0.00000 -0.00287 -0.00251 2.10306 A20 1.61267 -0.00070 0.00000 -0.02780 -0.02740 1.58528 A21 1.92062 0.00137 0.00000 0.02826 0.02784 1.94847 A22 2.02361 -0.00033 0.00000 0.01377 0.01310 2.03671 A23 2.11414 0.00000 0.00000 -0.00608 -0.00587 2.10827 A24 2.12625 0.00039 0.00000 -0.00276 -0.00259 2.12365 A25 2.15621 -0.00008 0.00000 -0.00023 -0.00023 2.15598 A26 2.15305 0.00006 0.00000 0.00064 0.00064 2.15370 A27 1.97392 0.00002 0.00000 -0.00041 -0.00041 1.97351 A28 2.15612 -0.00008 0.00000 -0.00020 -0.00020 2.15591 A29 2.15314 0.00006 0.00000 0.00063 0.00063 2.15377 A30 1.97393 0.00002 0.00000 -0.00042 -0.00042 1.97350 A31 1.26750 0.00191 0.00000 -0.01762 -0.01795 1.24955 A32 1.93030 -0.00036 0.00000 -0.00975 -0.00986 1.92044 A33 2.00720 -0.00077 0.00000 -0.00409 -0.00403 2.00317 A34 1.93846 -0.00039 0.00000 -0.00901 -0.00914 1.92932 A35 1.99371 -0.00064 0.00000 -0.00063 -0.00063 1.99308 A36 2.14125 0.00065 0.00000 0.02233 0.02234 2.16359 D1 0.73701 0.00026 0.00000 -0.06711 -0.06752 0.66949 D2 -2.83473 -0.00043 0.00000 -0.03604 -0.03630 -2.87103 D3 -0.82193 0.00053 0.00000 -0.02325 -0.02350 -0.84544 D4 -2.61132 0.00060 0.00000 -0.04120 -0.04138 -2.65269 D5 0.10013 -0.00010 0.00000 -0.01013 -0.01016 0.08997 D6 2.11293 0.00086 0.00000 0.00266 0.00264 2.11557 D7 -0.00149 0.00003 0.00000 0.00016 0.00015 -0.00133 D8 2.93456 0.00041 0.00000 0.02604 0.02620 2.96076 D9 -2.93787 -0.00035 0.00000 -0.02594 -0.02613 -2.96399 D10 -0.00182 0.00003 0.00000 -0.00006 -0.00008 -0.00190 D11 -0.70900 -0.00029 0.00000 0.06799 0.06834 -0.64066 D12 2.40688 0.00018 0.00000 0.07493 0.07515 2.48203 D13 2.84748 0.00040 0.00000 0.03825 0.03841 2.88589 D14 -0.31983 0.00087 0.00000 0.04518 0.04522 -0.27461 D15 0.89209 -0.00103 0.00000 0.02207 0.02226 0.91435 D16 -2.27522 -0.00056 0.00000 0.02900 0.02907 -2.24615 D17 0.95914 0.00043 0.00000 0.01140 0.01140 0.97054 D18 -0.90038 0.00021 0.00000 0.02440 0.02435 -0.87603 D19 2.86471 0.00058 0.00000 0.00461 0.00462 2.86933 D20 -1.09705 0.00012 0.00000 -0.00726 -0.00727 -1.10432 D21 -2.95657 -0.00011 0.00000 0.00573 0.00568 -2.95089 D22 0.80852 0.00026 0.00000 -0.01405 -0.01406 0.79446 D23 3.12162 0.00015 0.00000 0.00255 0.00255 3.12417 D24 1.26210 -0.00007 0.00000 0.01555 0.01550 1.27760 D25 -1.25599 0.00030 0.00000 -0.00424 -0.00424 -1.26023 D26 -0.00684 0.00002 0.00000 -0.00499 -0.00501 -0.01185 D27 3.10693 0.00050 0.00000 -0.00028 -0.00043 3.10650 D28 -3.12191 -0.00048 0.00000 -0.01217 -0.01206 -3.13397 D29 -0.00814 0.00000 0.00000 -0.00746 -0.00748 -0.01562 D30 0.02081 -0.00035 0.00000 -0.00514 -0.00503 0.01578 D31 -3.12183 -0.00043 0.00000 -0.00601 -0.00589 -3.12772 D32 3.13341 0.00018 0.00000 0.00298 0.00286 3.13628 D33 -0.00922 0.00011 0.00000 0.00211 0.00200 -0.00722 D34 0.71924 0.00026 0.00000 -0.05992 -0.06026 0.65898 D35 -2.83744 -0.00047 0.00000 -0.03397 -0.03416 -2.87160 D36 -0.88553 0.00105 0.00000 -0.01564 -0.01589 -0.90141 D37 -2.39538 -0.00019 0.00000 -0.06447 -0.06468 -2.46006 D38 0.33112 -0.00093 0.00000 -0.03851 -0.03858 0.29255 D39 2.28304 0.00059 0.00000 -0.02018 -0.02031 2.26273 D40 -3.13377 -0.00017 0.00000 -0.00229 -0.00219 -3.13596 D41 0.00878 -0.00009 0.00000 -0.00153 -0.00143 0.00736 D42 -0.02257 0.00035 0.00000 0.00315 0.00305 -0.01953 D43 3.11998 0.00043 0.00000 0.00391 0.00381 3.12379 D44 -0.73788 -0.00026 0.00000 0.06443 0.06481 -0.67307 D45 2.61081 -0.00059 0.00000 0.03877 0.03891 2.64972 D46 2.83439 0.00050 0.00000 0.03754 0.03778 2.87217 D47 -0.10010 0.00017 0.00000 0.01188 0.01188 -0.08822 D48 0.82626 -0.00060 0.00000 0.02310 0.02337 0.84964 D49 -2.10823 -0.00093 0.00000 -0.00256 -0.00253 -2.11076 D50 1.09463 -0.00015 0.00000 0.00557 0.00558 1.10021 D51 2.94348 0.00014 0.00000 -0.00863 -0.00858 2.93491 D52 -0.82823 -0.00010 0.00000 0.01642 0.01644 -0.81179 D53 -0.95997 -0.00041 0.00000 -0.01156 -0.01155 -0.97153 D54 0.88889 -0.00013 0.00000 -0.02576 -0.02571 0.86317 D55 -2.88283 -0.00036 0.00000 -0.00071 -0.00070 -2.88353 D56 -3.12306 -0.00021 0.00000 -0.00374 -0.00374 -3.12680 D57 -1.27421 0.00008 0.00000 -0.01794 -0.01789 -1.29210 D58 1.23726 -0.00016 0.00000 0.00711 0.00712 1.24438 Item Value Threshold Converged? Maximum Force 0.011316 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.117070 0.001800 NO RMS Displacement 0.029858 0.001200 NO Predicted change in Energy= 6.001064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529619 1.322749 -0.018848 2 6 0 -1.925875 0.224468 0.592385 3 6 0 -0.687315 -0.336823 -0.003799 4 6 0 -0.682760 -0.305923 -1.492934 5 6 0 -1.924611 0.265165 -2.073522 6 6 0 -2.529911 1.344217 -1.430527 7 1 0 0.298273 -0.806161 1.830168 8 1 0 -3.120418 2.037344 0.548264 9 1 0 -2.104602 0.012628 1.647220 10 6 0 0.318402 -0.796393 0.750178 11 6 0 0.334134 -0.718029 -2.259100 12 1 0 -2.100884 0.083200 -3.134298 13 1 0 -3.122132 2.074388 -1.975784 14 1 0 0.320161 -0.682830 -3.338669 15 1 0 1.254052 -1.122109 -1.860261 16 1 0 1.234429 -1.197857 0.339854 17 16 0 -3.076070 -1.201645 -0.767408 18 8 0 -4.470373 -0.874976 -0.753800 19 8 0 -2.569689 -2.536415 -0.799848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394394 0.000000 3 C 2.479615 1.484761 0.000000 4 C 2.869911 2.484996 1.489462 0.000000 5 C 2.388766 2.666218 2.485366 1.485065 0.000000 6 C 1.411843 2.389744 2.873432 2.477665 1.394340 7 H 3.993506 2.746113 2.134268 3.500810 4.618198 8 H 1.086879 2.171497 3.444043 3.949628 3.382947 9 H 2.161674 1.090640 2.203788 3.461745 3.733643 10 C 3.632270 2.470594 1.338340 2.504883 3.759162 11 C 4.169483 3.758578 2.505007 1.338251 2.470433 12 H 3.380285 3.733464 3.460436 2.203762 1.090610 13 H 2.178447 3.383597 3.953605 3.442319 2.171841 14 H 4.812983 4.617473 3.500869 2.134162 2.745595 15 H 4.866652 4.235644 2.798576 2.133619 3.474753 16 H 4.544247 3.474809 2.133677 2.798262 4.236077 17 S 2.689147 2.281619 2.652766 2.656433 2.276691 18 O 3.022693 3.081471 3.894052 3.900789 3.085853 19 O 3.937602 3.158368 3.002538 3.002660 3.144396 6 7 8 9 10 6 C 0.000000 7 H 4.822332 0.000000 8 H 2.178242 4.627769 0.000000 9 H 3.380317 2.545132 2.517749 0.000000 10 C 4.177388 1.080222 4.460528 2.707424 0.000000 11 C 3.625210 4.090375 5.235199 4.662685 3.010340 12 H 2.162652 5.585055 4.291782 4.782040 4.660020 13 H 1.086821 5.872138 2.524321 4.290965 5.244952 14 H 3.984072 5.170355 5.860476 5.587685 4.090425 15 H 4.537159 3.825259 5.909240 4.987044 2.792119 16 H 4.875105 1.803011 5.429056 3.784654 1.081039 17 S 2.686900 4.276681 3.496284 2.872044 3.740286 18 O 3.024595 5.424170 3.464009 3.485630 5.020009 19 O 3.931749 4.258636 4.799998 3.563997 3.710974 11 12 13 14 15 11 C 0.000000 12 H 2.708736 0.000000 13 H 4.452374 2.519907 0.000000 14 H 1.080233 2.547553 4.616176 0.000000 15 H 1.081019 3.785701 5.420509 1.803000 0.000000 16 H 2.792012 4.983488 5.920252 3.825268 2.201507 17 S 3.753468 2.864259 3.492089 4.291263 4.466611 18 O 5.037246 3.492757 3.465508 5.446805 5.835612 19 O 3.723994 3.540031 4.790357 4.269968 4.212569 16 17 18 19 16 H 0.000000 17 S 4.450443 0.000000 18 O 5.817654 1.432124 0.000000 19 O 4.190701 1.427966 2.524896 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 -0.551669 1.792272 0.731338 2 6 0 0.027453 0.681862 1.344479 3 6 0 1.253716 0.092645 0.749822 4 6 0 1.259786 0.121316 -0.739352 5 6 0 0.031110 0.718725 -1.321482 6 6 0 -0.550695 1.811731 -0.680370 7 1 0 2.227723 -0.395623 2.585035 8 1 0 -1.126942 2.520483 1.297091 9 1 0 -0.156478 0.475504 2.399506 10 6 0 2.248668 -0.387838 1.505044 11 6 0 2.267809 -0.314125 -1.504332 12 1 0 -0.148523 0.539167 -2.382104 13 1 0 -1.126423 2.553961 -1.227008 14 1 0 2.255220 -0.280165 -2.583958 15 1 0 3.178402 -0.737751 -1.104378 16 1 0 3.155883 -0.809916 1.095831 17 16 0 -1.153036 -0.720569 -0.013982 18 8 0 -2.539832 -0.363324 -0.001662 19 8 0 -0.676088 -2.066188 -0.044238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4569446 0.9967976 0.9222160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.9907804525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010997 0.000844 -0.004684 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.177911571929E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0005 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 -0.000175935 0.000821555 -0.000018837 2 6 0.000710624 -0.000421456 0.000335745 3 6 -0.000082309 0.000533289 -0.000187312 4 6 0.000004588 0.000366725 0.000243337 5 6 0.000684491 -0.000487952 -0.000514700 6 6 -0.000292880 0.000947856 0.000194937 7 1 0.000015319 0.000003277 -0.000006168 8 1 -0.000371113 -0.000167633 -0.000032800 9 1 0.000116712 -0.000028639 -0.000009231 10 6 -0.000105295 -0.000397872 0.000047635 11 6 -0.000140721 -0.000476656 -0.000066046 12 1 0.000105591 0.000061663 -0.000039736 13 1 -0.000336799 -0.000145226 0.000034590 14 1 0.000017362 0.000007457 0.000004155 15 1 -0.000005414 -0.000009650 -0.000006825 16 1 -0.000005966 0.000000219 0.000010206 17 16 -0.000046601 -0.000713418 0.000026221 18 8 0.000072662 0.000164075 -0.000082509 19 8 -0.000164317 -0.000057615 0.000067337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947856 RMS 0.000306614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018083 RMS 0.000167695 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04847 0.00180 0.00306 0.00927 0.00989 Eigenvalues --- 0.01288 0.01374 0.01472 0.01697 0.01756 Eigenvalues --- 0.01773 0.01929 0.02246 0.02299 0.02637 Eigenvalues --- 0.04088 0.04278 0.04440 0.04445 0.04726 Eigenvalues --- 0.04771 0.06904 0.08504 0.08568 0.09230 Eigenvalues --- 0.10124 0.10386 0.10675 0.10744 0.11148 Eigenvalues --- 0.13439 0.14653 0.16722 0.25899 0.25972 Eigenvalues --- 0.26665 0.26826 0.26895 0.27373 0.27925 Eigenvalues --- 0.28025 0.33428 0.33902 0.36577 0.39640 Eigenvalues --- 0.49379 0.52825 0.53818 0.60722 0.75746 Eigenvalues --- 0.76385 Eigenvectors required to have negative eigenvalues: R13 R6 D44 D1 D34 1 -0.54511 -0.54066 -0.18407 0.18292 0.17909 D45 D4 D11 D37 D12 1 -0.17709 0.17601 -0.17327 0.14646 -0.13927 RFO step: Lambda0=4.997189063D-06 Lambda=-4.80528908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00798015 RMS(Int)= 0.00003852 Iteration 2 RMS(Cart)= 0.00004852 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.00084 0.00000 0.00268 0.00267 2.63770 R2 2.66800 0.00010 0.00000 -0.00125 -0.00126 2.66674 R3 2.05390 0.00007 0.00000 0.00003 0.00003 2.05393 R4 2.80579 -0.00014 0.00000 -0.00051 -0.00051 2.80528 R5 2.06101 -0.00002 0.00000 0.00003 0.00003 2.06104 R6 4.31163 0.00026 0.00000 -0.01294 -0.01294 4.29870 R7 2.81468 -0.00003 0.00000 -0.00037 -0.00037 2.81431 R8 2.52910 0.00009 0.00000 0.00013 0.00013 2.52923 R9 2.80637 -0.00002 0.00000 -0.00050 -0.00050 2.80586 R10 2.52893 0.00009 0.00000 0.00021 0.00021 2.52914 R11 2.63492 0.00102 0.00000 0.00307 0.00307 2.63799 R12 2.06095 0.00001 0.00000 0.00012 0.00012 2.06108 R13 4.30232 0.00028 0.00000 -0.00651 -0.00651 4.29581 R14 2.05379 0.00007 0.00000 0.00002 0.00002 2.05381 R15 2.04132 -0.00001 0.00000 -0.00001 -0.00001 2.04131 R16 2.04287 -0.00001 0.00000 -0.00004 -0.00004 2.04282 R17 2.04134 0.00000 0.00000 -0.00004 -0.00004 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.70632 -0.00003 0.00000 0.00081 0.00081 2.70713 R20 2.69846 -0.00001 0.00000 0.00040 0.00040 2.69886 A1 2.03797 -0.00011 0.00000 -0.00182 -0.00182 2.03615 A2 2.12291 0.00007 0.00000 -0.00026 -0.00026 2.12265 A3 2.10785 0.00002 0.00000 0.00114 0.00114 2.10899 A4 2.07479 0.00019 0.00000 0.00044 0.00044 2.07523 A5 2.10133 -0.00012 0.00000 -0.00109 -0.00109 2.10024 A6 1.58359 0.00011 0.00000 0.00194 0.00194 1.58553 A7 2.03938 -0.00001 0.00000 -0.00071 -0.00071 2.03868 A8 1.51570 -0.00018 0.00000 0.00218 0.00218 1.51787 A9 1.95239 -0.00005 0.00000 -0.00045 -0.00045 1.95193 A10 1.97812 0.00009 0.00000 -0.00089 -0.00091 1.97722 A11 2.12994 -0.00004 0.00000 0.00069 0.00067 2.13061 A12 2.17496 -0.00005 0.00000 0.00040 0.00038 2.17534 A13 1.97826 0.00005 0.00000 -0.00098 -0.00100 1.97726 A14 2.17526 -0.00003 0.00000 0.00027 0.00024 2.17550 A15 2.12942 -0.00002 0.00000 0.00097 0.00095 2.13037 A16 2.07183 0.00016 0.00000 0.00216 0.00216 2.07399 A17 2.03896 0.00000 0.00000 -0.00065 -0.00064 2.03832 A18 1.52166 -0.00021 0.00000 -0.00214 -0.00214 1.51952 A19 2.10306 -0.00009 0.00000 -0.00232 -0.00232 2.10074 A20 1.58528 0.00009 0.00000 0.00113 0.00113 1.58641 A21 1.94847 -0.00002 0.00000 0.00347 0.00347 1.95194 A22 2.03671 -0.00017 0.00000 -0.00119 -0.00119 2.03552 A23 2.10827 0.00005 0.00000 0.00096 0.00095 2.10922 A24 2.12365 0.00010 0.00000 -0.00067 -0.00067 2.12298 A25 2.15598 0.00001 0.00000 0.00007 0.00007 2.15605 A26 2.15370 0.00000 0.00000 0.00002 0.00001 2.15371 A27 1.97351 -0.00001 0.00000 -0.00008 -0.00008 1.97342 A28 2.15591 0.00001 0.00000 0.00015 0.00015 2.15607 A29 2.15377 0.00000 0.00000 -0.00006 -0.00007 2.15370 A30 1.97350 -0.00001 0.00000 -0.00009 -0.00009 1.97341 A31 1.24955 -0.00002 0.00000 0.00162 0.00161 1.25116 A32 1.92044 -0.00005 0.00000 0.00219 0.00220 1.92264 A33 2.00317 0.00005 0.00000 -0.00155 -0.00159 2.00157 A34 1.92932 -0.00010 0.00000 -0.01161 -0.01160 1.91772 A35 1.99308 0.00010 0.00000 0.01634 0.01636 2.00944 A36 2.16359 0.00000 0.00000 -0.00429 -0.00427 2.15932 D1 0.66949 -0.00016 0.00000 0.00280 0.00280 0.67229 D2 -2.87103 0.00001 0.00000 -0.00116 -0.00116 -2.87220 D3 -0.84544 -0.00001 0.00000 -0.00075 -0.00075 -0.84619 D4 -2.65269 -0.00029 0.00000 -0.00286 -0.00286 -2.65555 D5 0.08997 -0.00012 0.00000 -0.00682 -0.00682 0.08315 D6 2.11557 -0.00014 0.00000 -0.00641 -0.00641 2.10916 D7 -0.00133 0.00001 0.00000 0.00190 0.00190 0.00057 D8 2.96076 -0.00011 0.00000 -0.00362 -0.00363 2.95714 D9 -2.96399 0.00013 0.00000 0.00766 0.00766 -2.95633 D10 -0.00190 0.00002 0.00000 0.00214 0.00213 0.00024 D11 -0.64066 0.00006 0.00000 -0.00869 -0.00869 -0.64935 D12 2.48203 0.00022 0.00000 0.00277 0.00277 2.48480 D13 2.88589 -0.00008 0.00000 -0.00477 -0.00477 2.88112 D14 -0.27461 0.00008 0.00000 0.00669 0.00669 -0.26792 D15 0.91435 0.00007 0.00000 -0.00530 -0.00529 0.90906 D16 -2.24615 0.00023 0.00000 0.00616 0.00616 -2.23998 D17 0.97054 0.00012 0.00000 0.00073 0.00073 0.97127 D18 -0.87603 0.00022 0.00000 0.01347 0.01347 -0.86256 D19 2.86933 0.00021 0.00000 0.01991 0.01991 2.88924 D20 -1.10432 -0.00007 0.00000 0.00042 0.00042 -1.10390 D21 -2.95089 0.00003 0.00000 0.01317 0.01317 -2.93772 D22 0.79446 0.00002 0.00000 0.01961 0.01961 0.81407 D23 3.12417 0.00003 0.00000 0.00034 0.00034 3.12450 D24 1.27760 0.00013 0.00000 0.01308 0.01308 1.29068 D25 -1.26023 0.00012 0.00000 0.01952 0.01952 -1.24071 D26 -0.01185 0.00003 0.00000 0.00846 0.00846 -0.00340 D27 3.10650 0.00018 0.00000 0.02096 0.02095 3.12745 D28 -3.13397 -0.00014 0.00000 -0.00335 -0.00335 -3.13732 D29 -0.01562 0.00002 0.00000 0.00915 0.00915 -0.00647 D30 0.01578 -0.00010 0.00000 -0.00766 -0.00766 0.00812 D31 -3.12772 -0.00009 0.00000 -0.00533 -0.00534 -3.13306 D32 3.13628 0.00008 0.00000 0.00511 0.00512 3.14139 D33 -0.00722 0.00009 0.00000 0.00744 0.00744 0.00022 D34 0.65898 -0.00012 0.00000 -0.00400 -0.00401 0.65498 D35 -2.87160 0.00003 0.00000 -0.00670 -0.00670 -2.87830 D36 -0.90141 -0.00011 0.00000 -0.00400 -0.00400 -0.90542 D37 -2.46006 -0.00028 0.00000 -0.01612 -0.01613 -2.47619 D38 0.29255 -0.00012 0.00000 -0.01882 -0.01882 0.27373 D39 2.26273 -0.00026 0.00000 -0.01612 -0.01612 2.24661 D40 -3.13596 -0.00007 0.00000 -0.00437 -0.00437 -3.14033 D41 0.00736 -0.00008 0.00000 -0.00644 -0.00644 0.00091 D42 -0.01953 0.00010 0.00000 0.00914 0.00914 -0.01038 D43 3.12379 0.00009 0.00000 0.00707 0.00707 3.13086 D44 -0.67307 0.00019 0.00000 -0.00156 -0.00156 -0.67463 D45 2.64972 0.00031 0.00000 0.00384 0.00383 2.65355 D46 2.87217 0.00000 0.00000 0.00080 0.00079 2.87297 D47 -0.08822 0.00013 0.00000 0.00620 0.00619 -0.08203 D48 0.84964 0.00000 0.00000 -0.00341 -0.00341 0.84622 D49 -2.11076 0.00012 0.00000 0.00199 0.00199 -2.10877 D50 1.10021 0.00007 0.00000 0.00237 0.00238 1.10259 D51 2.93491 0.00003 0.00000 0.00808 0.00808 2.94299 D52 -0.81179 0.00003 0.00000 0.00669 0.00667 -0.80512 D53 -0.97153 -0.00009 0.00000 0.00025 0.00025 -0.97128 D54 0.86317 -0.00012 0.00000 0.00595 0.00595 0.86912 D55 -2.88353 -0.00013 0.00000 0.00456 0.00454 -2.87899 D56 -3.12680 -0.00003 0.00000 0.00130 0.00131 -3.12549 D57 -1.29210 -0.00006 0.00000 0.00701 0.00701 -1.28510 D58 1.24438 -0.00006 0.00000 0.00561 0.00560 1.24998 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.034458 0.001800 NO RMS Displacement 0.007979 0.001200 NO Predicted change in Energy=-2.164679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533849 1.322936 -0.016296 2 6 0 -1.926452 0.222567 0.590779 3 6 0 -0.683629 -0.329770 -0.004226 4 6 0 -0.680171 -0.300331 -1.493198 5 6 0 -1.922408 0.271098 -2.071943 6 6 0 -2.531515 1.349082 -1.427230 7 1 0 0.299185 -0.805247 1.829761 8 1 0 -3.131850 2.029755 0.553037 9 1 0 -2.105408 0.006522 1.644736 10 6 0 0.320652 -0.792533 0.749836 11 6 0 0.330368 -0.726428 -2.260314 12 1 0 -2.096759 0.093759 -3.133887 13 1 0 -3.127386 2.076547 -1.972144 14 1 0 0.314099 -0.695624 -3.339963 15 1 0 1.247711 -1.136884 -1.862054 16 1 0 1.237603 -1.191977 0.339665 17 16 0 -3.066381 -1.199919 -0.769987 18 8 0 -4.460491 -0.870278 -0.772035 19 8 0 -2.568128 -2.538276 -0.785266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395809 0.000000 3 C 2.480906 1.484492 0.000000 4 C 2.872691 2.483868 1.489267 0.000000 5 C 2.388704 2.663167 2.484164 1.484799 0.000000 6 C 1.411178 2.389037 2.873703 2.480401 1.395964 7 H 3.995394 2.746805 2.134364 3.500877 4.617065 8 H 1.086895 2.172634 3.445532 3.953114 3.383216 9 H 2.162298 1.090654 2.203094 3.460070 3.730575 10 C 3.634603 2.470871 1.338409 2.505017 3.758332 11 C 4.176033 3.758000 2.505087 1.338363 2.470940 12 H 3.379541 3.730782 3.459927 2.203154 1.090676 13 H 2.178429 3.383497 3.954113 3.444966 2.172919 14 H 4.819974 4.616695 3.500921 2.134331 2.746705 15 H 4.874191 4.235541 2.798756 2.133684 3.475072 16 H 4.547015 3.474944 2.133728 2.798621 4.235813 17 S 2.686342 2.274772 2.649727 2.650715 2.273247 18 O 3.015505 3.077811 3.891833 3.890467 3.071541 19 O 3.937187 3.150794 3.006469 3.012299 3.156750 6 7 8 9 10 6 C 0.000000 7 H 4.823069 0.000000 8 H 2.178343 4.630255 0.000000 9 H 3.379498 2.544655 2.517710 0.000000 10 C 4.178634 1.080214 4.463609 2.706492 0.000000 11 C 3.632100 4.090954 5.243897 4.660433 3.010891 12 H 2.162759 5.584493 4.291027 4.779427 4.659688 13 H 1.086829 5.873721 2.525618 4.290834 5.246880 14 H 3.992103 5.170908 5.870069 5.585180 4.090951 15 H 4.544409 3.826119 5.919530 4.984813 2.792845 16 H 4.877002 1.802935 5.432974 3.783560 1.081016 17 S 2.686160 4.271005 3.490769 2.865284 3.734677 18 O 3.012604 5.424765 3.454170 3.486541 5.018113 19 O 3.940179 4.250087 4.793302 3.548945 3.707992 11 12 13 14 15 11 C 0.000000 12 H 2.706804 0.000000 13 H 4.460468 2.518588 0.000000 14 H 1.080210 2.545158 4.625978 0.000000 15 H 1.081020 3.783851 5.429524 1.802930 0.000000 16 H 2.792795 4.983639 5.922907 3.826080 2.202432 17 S 3.739408 2.863877 3.490577 4.276298 4.450615 18 O 5.018765 3.477778 3.449812 5.424155 5.817456 19 O 3.722880 3.558907 4.797711 4.269551 4.205235 16 17 18 19 16 H 0.000000 17 S 4.444734 0.000000 18 O 5.814433 1.432554 0.000000 19 O 4.190653 1.428177 2.522584 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 -0.564334 1.787077 0.739793 2 6 0 0.025220 0.675876 1.344723 3 6 0 1.256735 0.102275 0.746336 4 6 0 1.257058 0.132590 -0.742622 5 6 0 0.023586 0.726011 -1.317971 6 6 0 -0.565002 1.814070 -0.671127 7 1 0 2.235579 -0.391468 2.577618 8 1 0 -1.148491 2.503881 1.311013 9 1 0 -0.154902 0.462326 2.398990 10 6 0 2.254618 -0.378448 1.497651 11 6 0 2.258112 -0.310622 -1.512474 12 1 0 -0.156441 0.552417 -2.379588 13 1 0 -1.149398 2.552183 -1.214143 14 1 0 2.239737 -0.278856 -2.592061 15 1 0 3.169113 -0.737302 -1.116715 16 1 0 3.163438 -0.793600 1.084990 17 16 0 -1.142733 -0.725607 -0.014070 18 8 0 -2.530868 -0.371646 -0.012492 19 8 0 -0.667991 -2.072459 -0.031363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4554147 0.9997845 0.9238356 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0805889247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000748 -0.001080 -0.002430 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.177668714045E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0005 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 -0.000269570 0.000543163 -0.000624539 2 6 0.000066138 -0.000580770 0.000221375 3 6 0.000118353 -0.000033466 -0.000047625 4 6 0.000114262 0.000125439 0.000017832 5 6 0.000332813 -0.000572864 -0.000237438 6 6 -0.000265600 0.000380838 0.000630361 7 1 -0.000002967 -0.000001659 -0.000000984 8 1 -0.000078023 -0.000032550 -0.000040852 9 1 0.000094969 0.000008668 0.000049957 10 6 -0.000018883 -0.000037534 -0.000026495 11 6 -0.000054112 -0.000124378 0.000016162 12 1 0.000039555 0.000022475 -0.000018208 13 1 -0.000092682 -0.000048195 0.000028186 14 1 0.000000955 0.000000097 0.000001199 15 1 0.000001220 -0.000001029 -0.000001830 16 1 0.000002868 0.000000970 0.000001889 17 16 -0.000161705 0.000172624 0.000097757 18 8 0.000077107 0.000030439 0.000029839 19 8 0.000095300 0.000147733 -0.000096586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630361 RMS 0.000208266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634484 RMS 0.000101823 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04923 0.00169 0.00426 0.00910 0.00982 Eigenvalues --- 0.01111 0.01429 0.01475 0.01676 0.01761 Eigenvalues --- 0.01783 0.01930 0.02300 0.02354 0.02637 Eigenvalues --- 0.04078 0.04283 0.04440 0.04445 0.04732 Eigenvalues --- 0.04779 0.06849 0.08504 0.08568 0.09242 Eigenvalues --- 0.10115 0.10386 0.10675 0.10744 0.11146 Eigenvalues --- 0.13440 0.14652 0.16721 0.25899 0.25973 Eigenvalues --- 0.26662 0.26826 0.26895 0.27373 0.27925 Eigenvalues --- 0.28025 0.33439 0.33903 0.36469 0.39629 Eigenvalues --- 0.49379 0.52820 0.53816 0.60547 0.75746 Eigenvalues --- 0.76384 Eigenvectors required to have negative eigenvalues: R13 R6 D44 D1 D11 1 -0.54671 -0.54639 -0.18195 0.18118 -0.17649 D34 D45 D4 D12 D37 1 0.17285 -0.17185 0.17104 -0.13050 0.12768 RFO step: Lambda0=1.503965567D-06 Lambda=-1.36612459D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00759358 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63770 0.00063 0.00000 0.00082 0.00082 2.63852 R2 2.66674 -0.00039 0.00000 -0.00074 -0.00074 2.66600 R3 2.05393 0.00000 0.00000 -0.00003 -0.00003 2.05391 R4 2.80528 0.00015 0.00000 0.00019 0.00019 2.80547 R5 2.06104 0.00003 0.00000 0.00003 0.00003 2.06106 R6 4.29870 -0.00016 0.00000 -0.00182 -0.00182 4.29688 R7 2.81431 -0.00001 0.00000 -0.00023 -0.00023 2.81408 R8 2.52923 -0.00002 0.00000 0.00000 0.00000 2.52922 R9 2.80586 0.00005 0.00000 -0.00040 -0.00040 2.80546 R10 2.52914 -0.00001 0.00000 0.00013 0.00013 2.52927 R11 2.63799 0.00058 0.00000 0.00071 0.00071 2.63870 R12 2.06108 0.00001 0.00000 0.00009 0.00009 2.06117 R13 4.29581 -0.00014 0.00000 0.00321 0.00321 4.29902 R14 2.05381 0.00000 0.00000 0.00014 0.00014 2.05395 R15 2.04131 0.00000 0.00000 -0.00001 -0.00001 2.04130 R16 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00002 0.00002 2.04285 R19 2.70713 -0.00007 0.00000 -0.00022 -0.00022 2.70692 R20 2.69886 -0.00010 0.00000 -0.00033 -0.00033 2.69853 A1 2.03615 -0.00005 0.00000 -0.00043 -0.00044 2.03571 A2 2.12265 0.00005 0.00000 0.00002 0.00002 2.12266 A3 2.10899 -0.00001 0.00000 0.00004 0.00004 2.10904 A4 2.07523 0.00003 0.00000 -0.00014 -0.00014 2.07509 A5 2.10024 0.00003 0.00000 0.00046 0.00046 2.10070 A6 1.58553 -0.00009 0.00000 -0.00218 -0.00218 1.58335 A7 2.03868 -0.00004 0.00000 -0.00099 -0.00099 2.03768 A8 1.51787 0.00002 0.00000 0.00292 0.00292 1.52080 A9 1.95193 0.00005 0.00000 0.00106 0.00106 1.95300 A10 1.97722 0.00002 0.00000 0.00035 0.00034 1.97756 A11 2.13061 0.00001 0.00000 -0.00028 -0.00027 2.13034 A12 2.17534 -0.00003 0.00000 -0.00006 -0.00006 2.17528 A13 1.97726 -0.00001 0.00000 0.00014 0.00012 1.97738 A14 2.17550 -0.00002 0.00000 -0.00031 -0.00031 2.17520 A15 2.13037 0.00002 0.00000 0.00023 0.00023 2.13060 A16 2.07399 0.00006 0.00000 0.00244 0.00243 2.07642 A17 2.03832 -0.00002 0.00000 -0.00043 -0.00043 2.03789 A18 1.51952 0.00004 0.00000 -0.00135 -0.00134 1.51818 A19 2.10074 -0.00001 0.00000 -0.00111 -0.00110 2.09963 A20 1.58641 -0.00011 0.00000 -0.00342 -0.00342 1.58299 A21 1.95194 0.00003 0.00000 0.00303 0.00303 1.95497 A22 2.03552 0.00003 0.00000 0.00084 0.00084 2.03635 A23 2.10922 -0.00004 0.00000 -0.00038 -0.00038 2.10885 A24 2.12298 0.00001 0.00000 -0.00068 -0.00068 2.12230 A25 2.15605 0.00000 0.00000 0.00003 0.00003 2.15608 A26 2.15371 0.00000 0.00000 0.00002 0.00002 2.15373 A27 1.97342 0.00000 0.00000 -0.00005 -0.00005 1.97337 A28 2.15607 0.00000 0.00000 0.00002 0.00002 2.15608 A29 2.15370 0.00000 0.00000 0.00000 0.00000 2.15370 A30 1.97341 0.00000 0.00000 -0.00002 -0.00002 1.97340 A31 1.25116 0.00008 0.00000 0.00003 0.00002 1.25118 A32 1.92264 0.00000 0.00000 -0.00030 -0.00030 1.92234 A33 2.00157 -0.00007 0.00000 0.00192 0.00192 2.00349 A34 1.91772 0.00005 0.00000 0.00375 0.00375 1.92147 A35 2.00944 -0.00017 0.00000 -0.00819 -0.00819 2.00125 A36 2.15932 0.00010 0.00000 0.00189 0.00188 2.16120 D1 0.67229 -0.00005 0.00000 -0.00051 -0.00051 0.67177 D2 -2.87220 -0.00003 0.00000 -0.00262 -0.00262 -2.87482 D3 -0.84619 -0.00002 0.00000 -0.00265 -0.00265 -0.84884 D4 -2.65555 -0.00007 0.00000 -0.00273 -0.00273 -2.65828 D5 0.08315 -0.00005 0.00000 -0.00484 -0.00484 0.07831 D6 2.10916 -0.00004 0.00000 -0.00487 -0.00486 2.10429 D7 0.00057 -0.00001 0.00000 0.00027 0.00027 0.00084 D8 2.95714 -0.00003 0.00000 -0.00110 -0.00110 2.95603 D9 -2.95633 0.00000 0.00000 0.00247 0.00247 -2.95386 D10 0.00024 -0.00001 0.00000 0.00110 0.00110 0.00133 D11 -0.64935 0.00003 0.00000 -0.00498 -0.00498 -0.65433 D12 2.48480 0.00006 0.00000 -0.00298 -0.00298 2.48182 D13 2.88112 0.00000 0.00000 -0.00327 -0.00327 2.87785 D14 -0.26792 0.00003 0.00000 -0.00127 -0.00127 -0.26919 D15 0.90906 -0.00006 0.00000 -0.00585 -0.00585 0.90320 D16 -2.23998 -0.00003 0.00000 -0.00385 -0.00385 -2.24384 D17 0.97127 0.00009 0.00000 0.00249 0.00249 0.97376 D18 -0.86256 0.00002 0.00000 -0.00169 -0.00169 -0.86424 D19 2.88924 -0.00005 0.00000 -0.00700 -0.00700 2.88224 D20 -1.10390 0.00006 0.00000 0.00255 0.00256 -1.10134 D21 -2.93772 -0.00001 0.00000 -0.00162 -0.00162 -2.93934 D22 0.81407 -0.00008 0.00000 -0.00694 -0.00694 0.80713 D23 3.12450 0.00009 0.00000 0.00223 0.00223 3.12673 D24 1.29068 0.00002 0.00000 -0.00195 -0.00194 1.28873 D25 -1.24071 -0.00005 0.00000 -0.00726 -0.00726 -1.24798 D26 -0.00340 0.00001 0.00000 0.00926 0.00926 0.00586 D27 3.12745 0.00006 0.00000 0.01619 0.01618 -3.13955 D28 -3.13732 -0.00002 0.00000 0.00720 0.00720 -3.13012 D29 -0.00647 0.00003 0.00000 0.01413 0.01412 0.00765 D30 0.00812 -0.00001 0.00000 -0.00069 -0.00069 0.00743 D31 -3.13306 -0.00001 0.00000 0.00023 0.00023 -3.13283 D32 3.14139 0.00002 0.00000 0.00155 0.00155 -3.14025 D33 0.00022 0.00002 0.00000 0.00246 0.00246 0.00268 D34 0.65498 -0.00005 0.00000 -0.00970 -0.00970 0.64528 D35 -2.87830 0.00000 0.00000 -0.00756 -0.00756 -2.88585 D36 -0.90542 0.00006 0.00000 -0.00490 -0.00490 -0.91032 D37 -2.47619 -0.00010 0.00000 -0.01642 -0.01642 -2.49261 D38 0.27373 -0.00005 0.00000 -0.01428 -0.01428 0.25945 D39 2.24661 0.00001 0.00000 -0.01162 -0.01162 2.23499 D40 -3.14033 -0.00003 0.00000 -0.00279 -0.00279 3.14007 D41 0.00091 -0.00003 0.00000 -0.00340 -0.00340 -0.00249 D42 -0.01038 0.00003 0.00000 0.00472 0.00472 -0.00567 D43 3.13086 0.00003 0.00000 0.00410 0.00410 3.13496 D44 -0.67463 0.00005 0.00000 0.00441 0.00442 -0.67022 D45 2.65355 0.00007 0.00000 0.00576 0.00576 2.65932 D46 2.87297 -0.00001 0.00000 0.00200 0.00200 2.87497 D47 -0.08203 0.00001 0.00000 0.00335 0.00335 -0.07868 D48 0.84622 0.00003 0.00000 0.00096 0.00096 0.84718 D49 -2.10877 0.00005 0.00000 0.00231 0.00230 -2.10647 D50 1.10259 -0.00002 0.00000 0.00072 0.00072 1.10331 D51 2.94299 -0.00001 0.00000 -0.00051 -0.00052 2.94248 D52 -0.80512 0.00000 0.00000 -0.00297 -0.00297 -0.80809 D53 -0.97128 -0.00008 0.00000 -0.00191 -0.00191 -0.97319 D54 0.86912 -0.00007 0.00000 -0.00314 -0.00315 0.86598 D55 -2.87899 -0.00006 0.00000 -0.00560 -0.00560 -2.88459 D56 -3.12549 -0.00002 0.00000 0.00014 0.00014 -3.12535 D57 -1.28510 -0.00001 0.00000 -0.00109 -0.00109 -1.28619 D58 1.24998 0.00000 0.00000 -0.00355 -0.00355 1.24643 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.033671 0.001800 NO RMS Displacement 0.007592 0.001200 NO Predicted change in Energy=-6.092624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537182 1.321120 -0.013721 2 6 0 -1.927067 0.220588 0.591326 3 6 0 -0.681718 -0.326243 -0.003736 4 6 0 -0.678851 -0.299012 -1.492630 5 6 0 -1.918736 0.276619 -2.071711 6 6 0 -2.532205 1.350922 -1.424186 7 1 0 0.302717 -0.797331 1.830528 8 1 0 -3.140123 2.023171 0.556275 9 1 0 -2.104904 0.001842 1.644929 10 6 0 0.324255 -0.784847 0.750607 11 6 0 0.326697 -0.737526 -2.259432 12 1 0 -2.090195 0.104336 -3.135006 13 1 0 -3.130344 2.077406 -1.968073 14 1 0 0.309392 -0.710548 -3.339166 15 1 0 1.240834 -1.154702 -1.860759 16 1 0 1.243158 -1.180074 0.340724 17 16 0 -3.066225 -1.197345 -0.773222 18 8 0 -4.460691 -0.869711 -0.771482 19 8 0 -2.563622 -2.533665 -0.801994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396242 0.000000 3 C 2.481260 1.484593 0.000000 4 C 2.874960 2.484129 1.489146 0.000000 5 C 2.389305 2.663639 2.483984 1.484588 0.000000 6 C 1.410789 2.388752 2.873128 2.482315 1.396338 7 H 3.994261 2.746583 2.134376 3.500739 4.616892 8 H 1.086881 2.173026 3.446319 3.955807 3.383570 9 H 2.162979 1.090667 2.202542 3.459539 3.731430 10 C 3.634160 2.470773 1.338407 2.504869 3.758084 11 C 4.181273 3.758225 2.504839 1.338434 2.470971 12 H 3.379760 3.731712 3.460355 2.202722 1.090723 13 H 2.177912 3.383220 3.953723 3.447206 2.172918 14 H 4.825893 4.617091 3.500727 2.134405 2.746907 15 H 4.880026 4.235533 2.798408 2.133756 3.475063 16 H 4.546710 3.474907 2.133736 2.798495 4.235489 17 S 2.683168 2.273809 2.652696 2.650303 2.274945 18 O 3.012280 3.076565 3.894281 3.892052 3.076720 19 O 3.934646 3.151580 3.008569 3.003834 3.150517 6 7 8 9 10 6 C 0.000000 7 H 4.821301 0.000000 8 H 2.178006 4.629482 0.000000 9 H 3.379656 2.543573 2.518455 0.000000 10 C 4.177391 1.080208 4.463703 2.705458 0.000000 11 C 3.637660 4.090467 5.250571 4.658689 3.010411 12 H 2.162465 5.585299 4.290669 4.781056 4.660279 13 H 1.086905 5.871916 2.524950 4.291070 5.245758 14 H 3.998935 5.170427 5.877656 5.583684 4.090475 15 H 4.550227 3.825359 5.927370 4.982108 2.792157 16 H 4.875881 1.802896 5.433268 3.782511 1.081014 17 S 2.683766 4.276598 3.484932 2.865247 3.739995 18 O 3.012689 5.428237 3.446100 3.485452 5.021919 19 O 3.934225 4.261564 4.789781 3.553400 3.716015 11 12 13 14 15 11 C 0.000000 12 H 2.704945 0.000000 13 H 4.467647 2.517271 0.000000 14 H 1.080211 2.542388 4.635124 0.000000 15 H 1.081028 3.782147 5.437393 1.802927 0.000000 16 H 2.792232 4.984140 5.921929 3.825437 2.201630 17 S 3.732583 2.867932 3.486514 4.268001 4.442444 18 O 5.015033 3.486297 3.447776 5.419597 5.811638 19 O 3.701917 3.553326 4.789874 4.244433 4.182871 16 17 18 19 16 H 0.000000 17 S 4.451062 0.000000 18 O 5.819555 1.432440 0.000000 19 O 4.198760 1.428001 2.523597 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 -0.571900 1.811151 0.672266 2 6 0 0.024636 0.726599 1.318321 3 6 0 1.259276 0.138206 0.740849 4 6 0 1.256139 0.106260 -0.747951 5 6 0 0.022335 0.676733 -1.344851 6 6 0 -0.572551 1.784857 -0.738277 7 1 0 2.244588 -0.274207 2.588723 8 1 0 -1.162042 2.544123 1.216135 9 1 0 -0.151852 0.552509 2.380441 10 6 0 2.261662 -0.304925 1.509086 11 6 0 2.251854 -0.377182 -1.500442 12 1 0 -0.156198 0.464928 -2.399811 13 1 0 -1.162325 2.497947 -1.308393 14 1 0 2.230303 -0.392838 -2.580324 15 1 0 3.161491 -0.791684 -1.088896 16 1 0 3.172910 -0.729668 1.111831 17 16 0 -1.141014 -0.727377 0.015470 18 8 0 -2.530514 -0.379332 0.009362 19 8 0 -0.658156 -2.071076 0.037984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4564056 0.9997912 0.9242027 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1057933199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.019548 -0.000752 -0.001419 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.177635766502E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0005 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 -0.000106973 0.000195838 -0.000141669 2 6 0.000037830 -0.000125531 0.000116495 3 6 -0.000008811 -0.000179978 -0.000043567 4 6 -0.000106757 -0.000033227 -0.000010498 5 6 0.000047197 -0.000013934 -0.000012971 6 6 -0.000032143 0.000142537 0.000076942 7 1 -0.000001415 -0.000003510 0.000000445 8 1 0.000014775 0.000017752 -0.000006951 9 1 -0.000018341 0.000018186 0.000022743 10 6 0.000012631 0.000031778 0.000002453 11 6 0.000037862 0.000069038 0.000001532 12 1 -0.000003210 -0.000051370 0.000019291 13 1 -0.000007961 0.000003856 0.000004052 14 1 -0.000003488 -0.000007516 0.000002108 15 1 -0.000000082 0.000006930 -0.000003341 16 1 0.000001276 -0.000003185 -0.000002246 17 16 0.000155422 -0.000045395 -0.000127771 18 8 0.000033070 0.000013132 0.000043253 19 8 -0.000050881 -0.000035399 0.000059700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195838 RMS 0.000065289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241478 RMS 0.000036941 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04987 0.00183 0.00425 0.00942 0.01002 Eigenvalues --- 0.01123 0.01451 0.01488 0.01687 0.01761 Eigenvalues --- 0.01785 0.01932 0.02300 0.02368 0.02637 Eigenvalues --- 0.04073 0.04285 0.04440 0.04446 0.04733 Eigenvalues --- 0.04895 0.06849 0.08504 0.08568 0.09251 Eigenvalues --- 0.10114 0.10385 0.10675 0.10744 0.11149 Eigenvalues --- 0.13441 0.14650 0.16720 0.25899 0.25974 Eigenvalues --- 0.26662 0.26826 0.26895 0.27374 0.27925 Eigenvalues --- 0.28025 0.33446 0.33905 0.36468 0.39628 Eigenvalues --- 0.49379 0.52820 0.53819 0.60593 0.75746 Eigenvalues --- 0.76385 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D44 D11 1 -0.55006 -0.54785 0.18101 -0.18020 -0.17815 D34 D4 D45 D12 R2 1 0.16942 0.16671 -0.16627 -0.13169 -0.13000 RFO step: Lambda0=6.112378407D-08 Lambda=-2.79972333D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341081 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63852 0.00024 0.00000 0.00015 0.00015 2.63867 R2 2.66600 -0.00006 0.00000 0.00002 0.00003 2.66603 R3 2.05391 0.00000 0.00000 0.00002 0.00002 2.05392 R4 2.80547 0.00005 0.00000 0.00000 0.00000 2.80548 R5 2.06106 0.00002 0.00000 0.00003 0.00003 2.06109 R6 4.29688 -0.00001 0.00000 0.00131 0.00131 4.29819 R7 2.81408 -0.00001 0.00000 0.00002 0.00002 2.81410 R8 2.52922 0.00000 0.00000 0.00003 0.00003 2.52925 R9 2.80546 -0.00005 0.00000 -0.00007 -0.00007 2.80540 R10 2.52927 0.00000 0.00000 -0.00001 -0.00001 2.52926 R11 2.63870 0.00014 0.00000 -0.00002 -0.00002 2.63868 R12 2.06117 -0.00001 0.00000 -0.00006 -0.00006 2.06111 R13 4.29902 -0.00001 0.00000 -0.00037 -0.00037 4.29865 R14 2.05395 0.00000 0.00000 -0.00003 -0.00003 2.05393 R15 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R16 2.04282 0.00000 0.00000 0.00001 0.00001 2.04283 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04285 0.00000 0.00000 -0.00002 -0.00002 2.04283 R19 2.70692 -0.00003 0.00000 0.00003 0.00003 2.70695 R20 2.69853 0.00001 0.00000 0.00006 0.00006 2.69859 A1 2.03571 -0.00002 0.00000 0.00030 0.00030 2.03601 A2 2.12266 0.00002 0.00000 -0.00014 -0.00014 2.12253 A3 2.10904 0.00000 0.00000 -0.00009 -0.00009 2.10894 A4 2.07509 0.00000 0.00000 0.00053 0.00053 2.07561 A5 2.10070 -0.00002 0.00000 -0.00044 -0.00044 2.10026 A6 1.58335 0.00005 0.00000 0.00064 0.00064 1.58399 A7 2.03768 0.00002 0.00000 0.00021 0.00021 2.03789 A8 1.52080 -0.00007 0.00000 -0.00198 -0.00198 1.51881 A9 1.95300 0.00001 0.00000 0.00065 0.00065 1.95364 A10 1.97756 -0.00002 0.00000 -0.00002 -0.00002 1.97754 A11 2.13034 0.00001 0.00000 0.00007 0.00007 2.13041 A12 2.17528 0.00001 0.00000 -0.00005 -0.00005 2.17522 A13 1.97738 0.00004 0.00000 0.00012 0.00011 1.97750 A14 2.17520 -0.00002 0.00000 0.00001 0.00001 2.17520 A15 2.13060 -0.00002 0.00000 -0.00013 -0.00013 2.13047 A16 2.07642 0.00002 0.00000 -0.00052 -0.00052 2.07590 A17 2.03789 -0.00001 0.00000 0.00005 0.00005 2.03794 A18 1.51818 -0.00006 0.00000 0.00021 0.00021 1.51839 A19 2.09963 -0.00001 0.00000 0.00044 0.00044 2.10008 A20 1.58299 0.00007 0.00000 0.00088 0.00088 1.58387 A21 1.95497 -0.00001 0.00000 -0.00115 -0.00115 1.95382 A22 2.03635 -0.00001 0.00000 -0.00025 -0.00025 2.03611 A23 2.10885 0.00000 0.00000 0.00007 0.00007 2.10892 A24 2.12230 0.00001 0.00000 0.00017 0.00017 2.12247 A25 2.15608 0.00000 0.00000 -0.00001 -0.00001 2.15607 A26 2.15373 0.00000 0.00000 0.00000 0.00000 2.15373 A27 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 A28 2.15608 0.00000 0.00000 -0.00001 -0.00001 2.15608 A29 2.15370 0.00000 0.00000 0.00003 0.00003 2.15373 A30 1.97340 0.00000 0.00000 -0.00002 -0.00002 1.97338 A31 1.25118 0.00001 0.00000 -0.00010 -0.00010 1.25108 A32 1.92234 -0.00005 0.00000 -0.00221 -0.00221 1.92013 A33 2.00349 0.00002 0.00000 0.00048 0.00048 2.00397 A34 1.92147 -0.00003 0.00000 -0.00041 -0.00041 1.92106 A35 2.00125 0.00007 0.00000 0.00295 0.00295 2.00420 A36 2.16120 -0.00001 0.00000 -0.00052 -0.00052 2.16068 D1 0.67177 -0.00001 0.00000 -0.00069 -0.00069 0.67108 D2 -2.87482 0.00000 0.00000 0.00017 0.00017 -2.87465 D3 -0.84884 0.00004 0.00000 0.00123 0.00123 -0.84761 D4 -2.65828 -0.00001 0.00000 -0.00026 -0.00026 -2.65854 D5 0.07831 0.00000 0.00000 0.00060 0.00060 0.07891 D6 2.10429 0.00004 0.00000 0.00166 0.00166 2.10595 D7 0.00084 -0.00001 0.00000 -0.00083 -0.00083 0.00001 D8 2.95603 -0.00001 0.00000 -0.00085 -0.00085 2.95518 D9 -2.95386 -0.00001 0.00000 -0.00124 -0.00124 -2.95511 D10 0.00133 -0.00001 0.00000 -0.00127 -0.00127 0.00006 D11 -0.65433 0.00002 0.00000 0.00388 0.00388 -0.65045 D12 2.48182 -0.00001 0.00000 0.00330 0.00330 2.48512 D13 2.87785 0.00002 0.00000 0.00320 0.00320 2.88105 D14 -0.26919 -0.00001 0.00000 0.00262 0.00262 -0.26657 D15 0.90320 0.00004 0.00000 0.00348 0.00348 0.90669 D16 -2.24384 0.00001 0.00000 0.00290 0.00290 -2.24093 D17 0.97376 -0.00004 0.00000 -0.00095 -0.00095 0.97282 D18 -0.86424 -0.00002 0.00000 -0.00100 -0.00100 -0.86525 D19 2.88224 0.00004 0.00000 0.00222 0.00222 2.88446 D20 -1.10134 -0.00004 0.00000 -0.00147 -0.00147 -1.10281 D21 -2.93934 -0.00002 0.00000 -0.00153 -0.00152 -2.94087 D22 0.80713 0.00004 0.00000 0.00170 0.00170 0.80883 D23 3.12673 -0.00004 0.00000 -0.00094 -0.00094 3.12579 D24 1.28873 -0.00002 0.00000 -0.00100 -0.00100 1.28773 D25 -1.24798 0.00005 0.00000 0.00222 0.00222 -1.24575 D26 0.00586 -0.00002 0.00000 -0.00490 -0.00490 0.00096 D27 -3.13955 -0.00004 0.00000 -0.00655 -0.00655 3.13708 D28 -3.13012 0.00001 0.00000 -0.00430 -0.00430 -3.13442 D29 0.00765 -0.00001 0.00000 -0.00595 -0.00595 0.00170 D30 0.00743 0.00002 0.00000 0.00017 0.00017 0.00760 D31 -3.13283 0.00001 0.00000 -0.00027 -0.00027 -3.13310 D32 -3.14025 -0.00001 0.00000 -0.00048 -0.00048 -3.14072 D33 0.00268 -0.00002 0.00000 -0.00091 -0.00091 0.00177 D34 0.64528 0.00003 0.00000 0.00366 0.00366 0.64893 D35 -2.88585 0.00003 0.00000 0.00368 0.00368 -2.88218 D36 -0.91032 -0.00001 0.00000 0.00250 0.00250 -0.90782 D37 -2.49261 0.00005 0.00000 0.00526 0.00526 -2.48735 D38 0.25945 0.00005 0.00000 0.00528 0.00528 0.26473 D39 2.23499 0.00001 0.00000 0.00410 0.00410 2.23908 D40 3.14007 0.00000 0.00000 0.00049 0.00049 3.14056 D41 -0.00249 0.00000 0.00000 0.00052 0.00052 -0.00197 D42 -0.00567 -0.00002 0.00000 -0.00130 -0.00130 -0.00696 D43 3.13496 -0.00001 0.00000 -0.00126 -0.00126 3.13370 D44 -0.67022 0.00000 0.00000 -0.00045 -0.00045 -0.67067 D45 2.65932 0.00001 0.00000 -0.00042 -0.00042 2.65890 D46 2.87497 0.00000 0.00000 -0.00038 -0.00038 2.87460 D47 -0.07868 0.00000 0.00000 -0.00034 -0.00034 -0.07902 D48 0.84718 -0.00003 0.00000 0.00029 0.00029 0.84747 D49 -2.10647 -0.00003 0.00000 0.00033 0.00032 -2.10614 D50 1.10331 0.00004 0.00000 -0.00015 -0.00015 1.10316 D51 2.94248 0.00000 0.00000 -0.00250 -0.00250 2.93998 D52 -0.80809 0.00003 0.00000 -0.00010 -0.00010 -0.80819 D53 -0.97319 0.00002 0.00000 0.00042 0.00042 -0.97277 D54 0.86598 -0.00002 0.00000 -0.00193 -0.00193 0.86405 D55 -2.88459 0.00001 0.00000 0.00047 0.00047 -2.88412 D56 -3.12535 0.00000 0.00000 -0.00018 -0.00018 -3.12554 D57 -1.28619 -0.00004 0.00000 -0.00253 -0.00253 -1.28872 D58 1.24643 -0.00001 0.00000 -0.00013 -0.00013 1.24630 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013742 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-1.369284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536336 1.322372 -0.015310 2 6 0 -1.926506 0.222319 0.591084 3 6 0 -0.682493 -0.327492 -0.004028 4 6 0 -0.678957 -0.298723 -1.492904 5 6 0 -1.919625 0.274969 -2.072139 6 6 0 -2.532669 1.350237 -1.425832 7 1 0 0.300378 -0.802382 1.830104 8 1 0 -3.137965 2.025940 0.554217 9 1 0 -2.104081 0.005714 1.645190 10 6 0 0.322169 -0.789200 0.750195 11 6 0 0.328577 -0.732762 -2.259636 12 1 0 -2.091908 0.100395 -3.134894 13 1 0 -3.131369 2.075861 -1.970223 14 1 0 0.311897 -0.704331 -3.339341 15 1 0 1.243843 -1.147430 -1.860959 16 1 0 1.239981 -1.186851 0.340203 17 16 0 -3.065416 -1.198448 -0.771878 18 8 0 -4.459606 -0.869590 -0.767866 19 8 0 -2.564724 -2.535599 -0.796712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396324 0.000000 3 C 2.481716 1.484594 0.000000 4 C 2.874211 2.484123 1.489158 0.000000 5 C 2.389127 2.663752 2.484057 1.484552 0.000000 6 C 1.410802 2.389055 2.873927 2.481898 1.396330 7 H 3.995883 2.746670 2.134384 3.500735 4.616991 8 H 1.086889 2.173026 3.446683 3.954932 3.383489 9 H 2.162798 1.090684 2.202694 3.459956 3.731630 10 C 3.635352 2.470836 1.338421 2.504858 3.758147 11 C 4.179510 3.758216 2.504850 1.338429 2.470848 12 H 3.379726 3.731639 3.460038 2.202694 1.090690 13 H 2.177957 3.383431 3.954621 3.446856 2.172999 14 H 4.823809 4.617074 3.500733 2.134394 2.746729 15 H 4.878123 4.235544 2.798438 2.133758 3.474960 16 H 4.547875 3.474960 2.133752 2.798459 4.235496 17 S 2.684558 2.274502 2.650751 2.650391 2.274747 18 O 3.011645 3.074996 3.891517 3.891642 3.076142 19 O 3.936412 3.152684 3.007804 3.007394 3.153120 6 7 8 9 10 6 C 0.000000 7 H 4.822971 0.000000 8 H 2.177970 4.631360 0.000000 9 H 3.379735 2.543351 2.518026 0.000000 10 C 4.178802 1.080209 4.464969 2.705475 0.000000 11 C 3.636048 4.090430 5.248345 4.659489 3.010367 12 H 2.162699 5.584733 4.290862 4.781038 4.659728 13 H 1.086892 5.873982 2.524943 4.290926 5.247493 14 H 3.996789 5.170388 5.875009 5.584502 4.090430 15 H 4.548595 3.825327 5.924828 4.983113 2.792120 16 H 4.877355 1.802908 5.434542 3.782586 1.081018 17 S 2.684636 4.272675 3.487187 2.866425 3.736298 18 O 3.012248 5.423229 3.446554 3.483891 5.017603 19 O 3.936565 4.255939 4.791791 3.554343 3.711736 11 12 13 14 15 11 C 0.000000 12 H 2.705361 0.000000 13 H 4.465799 2.517817 0.000000 14 H 1.080208 2.543160 4.632498 0.000000 15 H 1.081020 3.782488 5.435442 1.802907 0.000000 16 H 2.792135 4.983452 5.923856 3.825338 2.201518 17 S 3.734900 2.866802 3.487332 4.271096 4.445043 18 O 5.017051 3.485640 3.447544 5.422826 5.813895 19 O 3.709658 3.555154 4.792054 4.253640 4.191040 16 17 18 19 16 H 0.000000 17 S 4.446719 0.000000 18 O 5.814961 1.432456 0.000000 19 O 4.193743 1.428035 2.523291 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 -0.571499 1.800742 0.700975 2 6 0 0.023338 0.705225 1.330048 3 6 0 1.257288 0.123667 0.744234 4 6 0 1.257180 0.119548 -0.744918 5 6 0 0.023719 0.699036 -1.333697 6 6 0 -0.571276 1.797444 -0.709823 7 1 0 2.237908 -0.325487 2.586037 8 1 0 -1.160893 2.525718 1.256270 9 1 0 -0.154594 0.514623 2.389105 10 6 0 2.256938 -0.336448 1.506051 11 6 0 2.255954 -0.346484 -1.504299 12 1 0 -0.154086 0.503701 -2.391920 13 1 0 -1.160459 2.519865 -1.268666 14 1 0 2.236747 -0.341616 -2.584325 15 1 0 3.165953 -0.766063 -1.098763 16 1 0 3.167526 -0.756883 1.102735 17 16 0 -1.140587 -0.727851 0.001541 18 8 0 -2.529645 -0.377928 0.001642 19 8 0 -0.660177 -2.072648 0.005040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4556623 1.0000851 0.9241831 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0982842771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008607 0.000621 0.000171 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.177622673752E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0005 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 -0.000037994 0.000052195 -0.000069101 2 6 0.000056440 -0.000055821 0.000034687 3 6 0.000009143 -0.000018755 0.000004047 4 6 -0.000004262 -0.000046049 0.000003322 5 6 0.000017599 -0.000030496 -0.000043168 6 6 -0.000025419 0.000052131 0.000057443 7 1 -0.000000844 -0.000000941 -0.000000303 8 1 -0.000007404 -0.000001264 -0.000003576 9 1 -0.000003302 -0.000004267 0.000001575 10 6 0.000003609 0.000006027 -0.000003947 11 6 0.000009492 0.000024662 0.000002398 12 1 0.000002357 -0.000011502 -0.000001770 13 1 -0.000004896 -0.000001161 0.000004872 14 1 -0.000001184 -0.000002081 -0.000000331 15 1 0.000001255 0.000001127 0.000000292 16 1 -0.000000300 -0.000001052 0.000000610 17 16 -0.000038726 0.000020523 0.000049399 18 8 0.000006710 -0.000001394 -0.000023721 19 8 0.000017726 0.000018118 -0.000012730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069101 RMS 0.000025013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078546 RMS 0.000012206 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04957 0.00026 0.00421 0.00943 0.01098 Eigenvalues --- 0.01178 0.01457 0.01551 0.01702 0.01764 Eigenvalues --- 0.01784 0.01930 0.02300 0.02383 0.02637 Eigenvalues --- 0.04077 0.04286 0.04440 0.04446 0.04733 Eigenvalues --- 0.04976 0.06839 0.08504 0.08568 0.09254 Eigenvalues --- 0.10113 0.10385 0.10675 0.10744 0.11148 Eigenvalues --- 0.13443 0.14650 0.16721 0.25898 0.25974 Eigenvalues --- 0.26662 0.26826 0.26895 0.27373 0.27925 Eigenvalues --- 0.28025 0.33445 0.33895 0.36452 0.39631 Eigenvalues --- 0.49378 0.52820 0.53809 0.60566 0.75745 Eigenvalues --- 0.76385 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D44 D11 1 -0.55080 -0.54793 0.18167 -0.17993 -0.17556 D34 D4 D45 D12 R2 1 0.17256 0.16610 -0.16439 -0.13028 -0.12984 RFO step: Lambda0=1.171235971D-08 Lambda=-1.89182061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365035 RMS(Int)= 0.00005469 Iteration 2 RMS(Cart)= 0.00009201 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63867 0.00008 0.00000 -0.00017 -0.00017 2.63850 R2 2.66603 -0.00003 0.00000 0.00007 0.00008 2.66611 R3 2.05392 0.00000 0.00000 0.00004 0.00004 2.05396 R4 2.80548 0.00001 0.00000 -0.00037 -0.00037 2.80511 R5 2.06109 0.00000 0.00000 0.00004 0.00004 2.06113 R6 4.29819 -0.00001 0.00000 0.00624 0.00624 4.30443 R7 2.81410 0.00000 0.00000 -0.00003 -0.00003 2.81407 R8 2.52925 0.00000 0.00000 0.00018 0.00018 2.52942 R9 2.80540 0.00002 0.00000 0.00046 0.00046 2.80585 R10 2.52926 0.00000 0.00000 -0.00018 -0.00018 2.52909 R11 2.63868 0.00006 0.00000 0.00029 0.00029 2.63897 R12 2.06111 0.00000 0.00000 -0.00006 -0.00006 2.06104 R13 4.29865 -0.00001 0.00000 -0.00703 -0.00704 4.29161 R14 2.05393 0.00000 0.00000 -0.00003 -0.00003 2.05389 R15 2.04130 0.00000 0.00000 -0.00001 -0.00001 2.04129 R16 2.04283 0.00000 0.00000 0.00002 0.00002 2.04285 R17 2.04130 0.00000 0.00000 0.00002 0.00002 2.04132 R18 2.04283 0.00000 0.00000 -0.00002 -0.00002 2.04281 R19 2.70695 -0.00001 0.00000 -0.00005 -0.00005 2.70690 R20 2.69859 -0.00001 0.00000 -0.00013 -0.00013 2.69846 A1 2.03601 0.00000 0.00000 0.00049 0.00048 2.03649 A2 2.12253 0.00000 0.00000 -0.00022 -0.00022 2.12231 A3 2.10894 -0.00001 0.00000 -0.00019 -0.00019 2.10876 A4 2.07561 0.00000 0.00000 0.00267 0.00264 2.07826 A5 2.10026 0.00000 0.00000 -0.00042 -0.00042 2.09984 A6 1.58399 -0.00002 0.00000 -0.00242 -0.00240 1.58158 A7 2.03789 0.00000 0.00000 -0.00069 -0.00067 2.03721 A8 1.51881 0.00001 0.00000 -0.00339 -0.00340 1.51542 A9 1.95364 0.00000 0.00000 0.00232 0.00232 1.95596 A10 1.97754 0.00000 0.00000 0.00027 0.00021 1.97775 A11 2.13041 0.00000 0.00000 0.00024 0.00026 2.13067 A12 2.17522 0.00000 0.00000 -0.00048 -0.00045 2.17477 A13 1.97750 0.00001 0.00000 -0.00032 -0.00038 1.97712 A14 2.17520 0.00000 0.00000 0.00055 0.00057 2.17578 A15 2.13047 0.00000 0.00000 -0.00025 -0.00023 2.13024 A16 2.07590 0.00000 0.00000 -0.00272 -0.00274 2.07316 A17 2.03794 0.00000 0.00000 0.00050 0.00052 2.03846 A18 1.51839 0.00000 0.00000 0.00662 0.00661 1.52500 A19 2.10008 0.00000 0.00000 0.00095 0.00095 2.10103 A20 1.58387 -0.00001 0.00000 -0.00027 -0.00026 1.58361 A21 1.95382 0.00000 0.00000 -0.00346 -0.00346 1.95036 A22 2.03611 0.00000 0.00000 -0.00061 -0.00062 2.03548 A23 2.10892 0.00000 0.00000 0.00020 0.00020 2.10912 A24 2.12247 0.00001 0.00000 0.00024 0.00024 2.12271 A25 2.15607 0.00000 0.00000 0.00007 0.00007 2.15614 A26 2.15373 0.00000 0.00000 -0.00004 -0.00004 2.15370 A27 1.97338 0.00000 0.00000 -0.00003 -0.00003 1.97335 A28 2.15608 0.00000 0.00000 -0.00007 -0.00007 2.15601 A29 2.15373 0.00000 0.00000 0.00004 0.00004 2.15377 A30 1.97338 0.00000 0.00000 0.00003 0.00003 1.97341 A31 1.25108 0.00001 0.00000 0.00008 0.00007 1.25116 A32 1.92013 0.00002 0.00000 0.00819 0.00819 1.92832 A33 2.00397 -0.00002 0.00000 -0.00114 -0.00115 2.00281 A34 1.92106 0.00000 0.00000 -0.00450 -0.00450 1.91656 A35 2.00420 -0.00002 0.00000 -0.00368 -0.00369 2.00050 A36 2.16068 0.00001 0.00000 0.00077 0.00072 2.16140 D1 0.67108 0.00000 0.00000 -0.00339 -0.00341 0.66767 D2 -2.87465 0.00000 0.00000 0.00079 0.00079 -2.87386 D3 -0.84761 0.00000 0.00000 0.00185 0.00186 -0.84575 D4 -2.65854 -0.00001 0.00000 -0.00301 -0.00302 -2.66156 D5 0.07891 0.00000 0.00000 0.00118 0.00118 0.08009 D6 2.10595 -0.00001 0.00000 0.00224 0.00225 2.10820 D7 0.00001 0.00000 0.00000 -0.00152 -0.00152 -0.00151 D8 2.95518 0.00000 0.00000 -0.00255 -0.00255 2.95264 D9 -2.95511 0.00000 0.00000 -0.00190 -0.00190 -2.95701 D10 0.00006 0.00000 0.00000 -0.00293 -0.00293 -0.00287 D11 -0.65045 0.00001 0.00000 0.01518 0.01518 -0.63527 D12 2.48512 0.00000 0.00000 0.02035 0.02035 2.50547 D13 2.88105 0.00000 0.00000 0.01111 0.01111 2.89217 D14 -0.26657 0.00000 0.00000 0.01628 0.01628 -0.25029 D15 0.90669 -0.00001 0.00000 0.01038 0.01038 0.91707 D16 -2.24093 -0.00001 0.00000 0.01555 0.01555 -2.22539 D17 0.97282 0.00001 0.00000 0.00083 0.00084 0.97365 D18 -0.86525 0.00001 0.00000 0.00771 0.00772 -0.85752 D19 2.88446 -0.00001 0.00000 -0.00303 -0.00305 2.88141 D20 -1.10281 0.00000 0.00000 -0.00201 -0.00200 -1.10480 D21 -2.94087 0.00001 0.00000 0.00487 0.00489 -2.93598 D22 0.80883 -0.00001 0.00000 -0.00588 -0.00588 0.80295 D23 3.12579 0.00000 0.00000 -0.00017 -0.00016 3.12563 D24 1.28773 0.00001 0.00000 0.00671 0.00673 1.29446 D25 -1.24575 -0.00001 0.00000 -0.00403 -0.00404 -1.24980 D26 0.00096 0.00000 0.00000 -0.01992 -0.01992 -0.01896 D27 3.13708 -0.00001 0.00000 -0.02498 -0.02498 3.11211 D28 -3.13442 0.00000 0.00000 -0.02525 -0.02524 3.12352 D29 0.00170 -0.00001 0.00000 -0.03030 -0.03030 -0.02860 D30 0.00760 0.00000 0.00000 -0.00470 -0.00470 0.00290 D31 -3.13310 0.00000 0.00000 -0.00474 -0.00474 -3.13784 D32 -3.14072 0.00000 0.00000 0.00107 0.00107 -3.13965 D33 0.00177 0.00000 0.00000 0.00103 0.00103 0.00280 D34 0.64893 0.00000 0.00000 0.01560 0.01559 0.66452 D35 -2.88218 0.00000 0.00000 0.01244 0.01244 -2.86974 D36 -0.90782 0.00001 0.00000 0.01208 0.01209 -0.89573 D37 -2.48735 0.00001 0.00000 0.02051 0.02050 -2.46685 D38 0.26473 0.00001 0.00000 0.01734 0.01734 0.28207 D39 2.23908 0.00002 0.00000 0.01699 0.01700 2.25608 D40 3.14056 0.00000 0.00000 0.00130 0.00130 -3.14133 D41 -0.00197 0.00000 0.00000 0.00131 0.00131 -0.00066 D42 -0.00696 -0.00001 0.00000 -0.00418 -0.00418 -0.01114 D43 3.13370 -0.00001 0.00000 -0.00417 -0.00417 3.12952 D44 -0.67067 0.00000 0.00000 -0.00381 -0.00380 -0.67447 D45 2.65890 0.00001 0.00000 -0.00276 -0.00276 2.65615 D46 2.87460 0.00000 0.00000 -0.00039 -0.00039 2.87421 D47 -0.07902 0.00000 0.00000 0.00065 0.00065 -0.07836 D48 0.84747 0.00000 0.00000 0.00365 0.00365 0.85111 D49 -2.10614 0.00000 0.00000 0.00469 0.00469 -2.10146 D50 1.10316 -0.00001 0.00000 -0.00447 -0.00448 1.09867 D51 2.93998 0.00001 0.00000 0.00559 0.00556 2.94554 D52 -0.80819 0.00000 0.00000 -0.00392 -0.00392 -0.81210 D53 -0.97277 -0.00001 0.00000 -0.00167 -0.00167 -0.97444 D54 0.86405 0.00001 0.00000 0.00839 0.00838 0.87243 D55 -2.88412 0.00000 0.00000 -0.00112 -0.00110 -2.88522 D56 -3.12554 -0.00001 0.00000 -0.00162 -0.00163 -3.12717 D57 -1.28872 0.00001 0.00000 0.00844 0.00842 -1.28030 D58 1.24630 0.00000 0.00000 -0.00107 -0.00106 1.24524 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.057854 0.001800 NO RMS Displacement 0.013647 0.001200 NO Predicted change in Energy=-9.472463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532850 1.327082 -0.020060 2 6 0 -1.920844 0.231573 0.592132 3 6 0 -0.682267 -0.328926 -0.003868 4 6 0 -0.678048 -0.297488 -1.492671 5 6 0 -1.924604 0.264554 -2.071304 6 6 0 -2.535932 1.344459 -1.430793 7 1 0 0.293592 -0.823050 1.829060 8 1 0 -3.131203 2.035505 0.546932 9 1 0 -2.094574 0.023279 1.648571 10 6 0 0.315656 -0.807106 0.749202 11 6 0 0.336154 -0.714409 -2.259947 12 1 0 -2.101100 0.080302 -3.131697 13 1 0 -3.138617 2.064704 -1.977887 14 1 0 0.319676 -0.682988 -3.339584 15 1 0 1.257147 -1.116815 -1.861922 16 1 0 1.227727 -1.216714 0.338138 17 16 0 -3.067618 -1.196910 -0.761656 18 8 0 -4.461902 -0.868651 -0.770380 19 8 0 -2.565205 -2.533401 -0.782994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.483401 1.484401 0.000000 4 C 2.871951 2.484119 1.489141 0.000000 5 C 2.388835 2.663643 2.483931 1.484793 0.000000 6 C 1.410844 2.389367 2.876179 2.480232 1.396485 7 H 4.003884 2.746989 2.134499 3.500599 4.616939 8 H 1.086908 2.172829 3.448362 3.952316 3.383387 9 H 2.162479 1.090703 2.202093 3.460757 3.731564 10 C 3.641498 2.470922 1.338514 2.504626 3.757988 11 C 4.173244 3.758094 2.505129 1.338335 2.470826 12 H 3.379816 3.731257 3.458883 2.203227 1.090657 13 H 2.178102 3.383539 3.957256 3.445256 2.173268 14 H 4.816277 4.616788 3.500893 2.134280 2.746482 15 H 4.871260 4.235582 2.799011 2.133688 3.474991 16 H 4.554244 3.474988 2.133825 2.798001 4.235181 17 S 2.684488 2.277804 2.649064 2.655822 2.271021 18 O 3.017527 3.086083 3.894161 3.894289 3.068296 19 O 3.935282 3.154561 3.002033 3.010700 3.146214 6 7 8 9 10 6 C 0.000000 7 H 4.830212 0.000000 8 H 2.177910 4.641596 0.000000 9 H 3.379763 2.540115 2.517392 0.000000 10 C 4.184873 1.080202 4.472380 2.703259 0.000000 11 C 3.629781 4.090672 5.240530 4.661452 3.010646 12 H 2.163388 5.582088 4.291415 4.780612 4.657207 13 H 1.086874 5.883199 2.524999 4.290529 5.255122 14 H 3.988548 5.170607 5.865473 5.586510 4.090671 15 H 4.542157 3.825976 5.915853 4.985721 2.792901 16 H 4.884040 1.802895 5.442498 3.780542 1.081030 17 S 2.681229 4.260201 3.487829 2.871387 3.725745 18 O 3.007218 5.419769 3.455459 3.500158 5.013778 19 O 3.931704 4.233302 4.792073 3.559580 3.691487 11 12 13 14 15 11 C 0.000000 12 H 2.707714 0.000000 13 H 4.458369 2.519042 0.000000 14 H 1.080219 2.546759 4.622101 0.000000 15 H 1.081011 3.784606 5.427546 1.802926 0.000000 16 H 2.792357 4.980270 5.932675 3.825579 2.202523 17 S 3.750112 2.860511 3.481721 4.287609 4.463249 18 O 5.026324 3.471270 3.437111 5.431276 5.827570 19 O 3.729343 3.544466 4.785304 4.275829 4.216773 16 17 18 19 16 H 0.000000 17 S 4.433951 0.000000 18 O 5.807050 1.432431 0.000000 19 O 4.168565 1.427965 2.523690 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 -0.569093 1.768332 0.781224 2 6 0 0.026767 0.647372 1.362490 3 6 0 1.256362 0.084876 0.750001 4 6 0 1.260044 0.157063 -0.737385 5 6 0 0.021698 0.753433 -1.299036 6 6 0 -0.572870 1.824433 -0.628500 7 1 0 2.225914 -0.473938 2.567631 8 1 0 -1.156329 2.469853 1.368072 9 1 0 -0.149363 0.412820 2.413011 10 6 0 2.247483 -0.428721 1.488592 11 6 0 2.267333 -0.253857 -1.516906 12 1 0 -0.158271 0.601002 -2.363888 13 1 0 -1.165015 2.568387 -1.154989 14 1 0 2.250598 -0.192596 -2.595257 15 1 0 3.182434 -0.680824 -1.131066 16 1 0 3.153005 -0.840563 1.065460 17 16 0 -1.142299 -0.726051 -0.028692 18 8 0 -2.531489 -0.376758 -0.026895 19 8 0 -0.660077 -2.068855 -0.087203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4570358 0.9992743 0.9239317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0973925254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.024057 0.000742 0.000138 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.177743419998E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0005 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 0.000043602 0.000132630 -0.000077202 2 6 -0.000110357 -0.000051168 0.000019021 3 6 -0.000097619 -0.000142673 -0.000022725 4 6 -0.000034007 0.000003761 0.000013084 5 6 0.000019328 -0.000072831 -0.000020576 6 6 -0.000088415 0.000158602 0.000162535 7 1 -0.000001948 -0.000010386 0.000002345 8 1 0.000004808 -0.000007123 -0.000010215 9 1 -0.000042168 -0.000010196 -0.000004880 10 6 0.000040765 0.000141808 0.000011968 11 6 -0.000037260 -0.000104631 0.000025522 12 1 0.000059032 0.000053838 -0.000024469 13 1 0.000014216 0.000025568 0.000004855 14 1 -0.000004612 -0.000000093 0.000005070 15 1 -0.000007864 -0.000001827 -0.000004633 16 1 0.000010448 0.000018148 -0.000006461 17 16 0.000269397 -0.000080393 -0.000503990 18 8 0.000027057 0.000020637 0.000291432 19 8 -0.000064404 -0.000073672 0.000139319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503990 RMS 0.000105260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205469 RMS 0.000058348 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04981 0.00187 0.00450 0.00934 0.00974 Eigenvalues --- 0.01347 0.01455 0.01591 0.01744 0.01762 Eigenvalues --- 0.01791 0.01929 0.02300 0.02407 0.02637 Eigenvalues --- 0.04070 0.04289 0.04440 0.04446 0.04733 Eigenvalues --- 0.05142 0.06821 0.08504 0.08568 0.09261 Eigenvalues --- 0.10113 0.10385 0.10675 0.10744 0.11148 Eigenvalues --- 0.13441 0.14650 0.16720 0.25898 0.25974 Eigenvalues --- 0.26662 0.26826 0.26895 0.27373 0.27925 Eigenvalues --- 0.28025 0.33449 0.33894 0.36453 0.39629 Eigenvalues --- 0.49379 0.52820 0.53809 0.60566 0.75745 Eigenvalues --- 0.76386 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D44 D11 1 -0.55047 -0.54941 0.18092 -0.18007 -0.17437 D34 D4 D45 R2 D12 1 0.17317 0.16451 -0.16358 -0.13032 -0.12650 RFO step: Lambda0=5.341225181D-08 Lambda=-2.42570243D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01296243 RMS(Int)= 0.00004888 Iteration 2 RMS(Cart)= 0.00008266 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 0.00008 0.00000 0.00022 0.00022 2.63872 R2 2.66611 -0.00009 0.00000 -0.00012 -0.00011 2.66600 R3 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R4 2.80511 -0.00004 0.00000 0.00034 0.00034 2.80545 R5 2.06113 0.00000 0.00000 -0.00004 -0.00004 2.06109 R6 4.30443 -0.00004 0.00000 -0.00582 -0.00582 4.29861 R7 2.81407 -0.00004 0.00000 0.00003 0.00003 2.81410 R8 2.52942 -0.00001 0.00000 -0.00017 -0.00017 2.52925 R9 2.80585 -0.00004 0.00000 -0.00041 -0.00041 2.80545 R10 2.52909 -0.00002 0.00000 0.00017 0.00017 2.52925 R11 2.63897 0.00021 0.00000 -0.00024 -0.00024 2.63873 R12 2.06104 0.00001 0.00000 0.00005 0.00005 2.06109 R13 4.29161 0.00001 0.00000 0.00708 0.00708 4.29868 R14 2.05389 0.00001 0.00000 0.00003 0.00003 2.05393 R15 2.04129 0.00000 0.00000 0.00001 0.00001 2.04130 R16 2.04285 0.00000 0.00000 -0.00002 -0.00002 2.04283 R17 2.04132 0.00000 0.00000 -0.00002 -0.00002 2.04130 R18 2.04281 -0.00001 0.00000 0.00002 0.00002 2.04283 R19 2.70690 -0.00002 0.00000 0.00000 0.00000 2.70690 R20 2.69846 0.00004 0.00000 0.00010 0.00010 2.69856 A1 2.03649 0.00000 0.00000 -0.00039 -0.00039 2.03610 A2 2.12231 0.00001 0.00000 0.00019 0.00019 2.12250 A3 2.10876 -0.00001 0.00000 0.00013 0.00013 2.10889 A4 2.07826 0.00000 0.00000 -0.00247 -0.00249 2.07576 A5 2.09984 -0.00002 0.00000 0.00042 0.00042 2.10026 A6 1.58158 0.00011 0.00000 0.00211 0.00212 1.58371 A7 2.03721 0.00001 0.00000 0.00068 0.00070 2.03791 A8 1.51542 -0.00010 0.00000 0.00332 0.00331 1.51873 A9 1.95596 -0.00001 0.00000 -0.00238 -0.00238 1.95358 A10 1.97775 0.00003 0.00000 -0.00014 -0.00019 1.97756 A11 2.13067 -0.00002 0.00000 -0.00027 -0.00025 2.13042 A12 2.17477 0.00000 0.00000 0.00041 0.00043 2.17520 A13 1.97712 -0.00001 0.00000 0.00049 0.00043 1.97755 A14 2.17578 -0.00002 0.00000 -0.00060 -0.00058 2.17520 A15 2.13024 0.00003 0.00000 0.00015 0.00018 2.13042 A16 2.07316 0.00000 0.00000 0.00265 0.00262 2.07578 A17 2.03846 0.00001 0.00000 -0.00056 -0.00054 2.03792 A18 1.52500 -0.00011 0.00000 -0.00630 -0.00631 1.51869 A19 2.10103 -0.00002 0.00000 -0.00079 -0.00079 2.10023 A20 1.58361 0.00009 0.00000 0.00008 0.00009 1.58370 A21 1.95036 0.00003 0.00000 0.00328 0.00328 1.95363 A22 2.03548 -0.00002 0.00000 0.00063 0.00062 2.03610 A23 2.10912 0.00000 0.00000 -0.00023 -0.00023 2.10889 A24 2.12271 0.00002 0.00000 -0.00023 -0.00022 2.12249 A25 2.15614 0.00001 0.00000 -0.00007 -0.00007 2.15607 A26 2.15370 -0.00001 0.00000 0.00004 0.00004 2.15374 A27 1.97335 0.00000 0.00000 0.00003 0.00003 1.97338 A28 2.15601 -0.00001 0.00000 0.00006 0.00006 2.15607 A29 2.15377 0.00001 0.00000 -0.00004 -0.00004 2.15373 A30 1.97341 0.00000 0.00000 -0.00003 -0.00003 1.97338 A31 1.25116 0.00000 0.00000 -0.00008 -0.00009 1.25106 A32 1.92832 -0.00018 0.00000 -0.00724 -0.00723 1.92108 A33 2.00281 0.00005 0.00000 0.00061 0.00060 2.00341 A34 1.91656 0.00004 0.00000 0.00419 0.00419 1.92075 A35 2.00050 0.00012 0.00000 0.00320 0.00319 2.00369 A36 2.16140 -0.00002 0.00000 -0.00038 -0.00043 2.16097 D1 0.66767 0.00000 0.00000 0.00306 0.00305 0.67072 D2 -2.87386 -0.00001 0.00000 -0.00063 -0.00064 -2.87450 D3 -0.84575 0.00005 0.00000 -0.00197 -0.00196 -0.84772 D4 -2.66156 0.00000 0.00000 0.00265 0.00264 -2.65892 D5 0.08009 -0.00002 0.00000 -0.00104 -0.00104 0.07904 D6 2.10820 0.00004 0.00000 -0.00237 -0.00237 2.10583 D7 -0.00151 0.00001 0.00000 0.00154 0.00154 0.00003 D8 2.95264 0.00000 0.00000 0.00248 0.00249 2.95512 D9 -2.95701 0.00001 0.00000 0.00193 0.00193 -2.95508 D10 -0.00287 0.00001 0.00000 0.00288 0.00288 0.00001 D11 -0.63527 -0.00005 0.00000 -0.01434 -0.01434 -0.64960 D12 2.50547 -0.00008 0.00000 -0.01967 -0.01966 2.48580 D13 2.89217 -0.00003 0.00000 -0.01075 -0.01075 2.88141 D14 -0.25029 -0.00006 0.00000 -0.01608 -0.01608 -0.26636 D15 0.91707 0.00003 0.00000 -0.00991 -0.00991 0.90716 D16 -2.22539 -0.00001 0.00000 -0.01524 -0.01524 -2.24062 D17 0.97365 -0.00006 0.00000 -0.00070 -0.00070 0.97295 D18 -0.85752 -0.00014 0.00000 -0.00702 -0.00701 -0.86454 D19 2.88141 0.00007 0.00000 0.00273 0.00272 2.88413 D20 -1.10480 -0.00006 0.00000 0.00195 0.00197 -1.10284 D21 -2.93598 -0.00014 0.00000 -0.00437 -0.00435 -2.94033 D22 0.80295 0.00008 0.00000 0.00538 0.00538 0.80833 D23 3.12563 -0.00003 0.00000 0.00014 0.00015 3.12578 D24 1.29446 -0.00011 0.00000 -0.00618 -0.00617 1.28829 D25 -1.24980 0.00010 0.00000 0.00357 0.00356 -1.24623 D26 -0.01896 0.00005 0.00000 0.01904 0.01904 0.00008 D27 3.11211 0.00004 0.00000 0.02323 0.02323 3.13533 D28 3.12352 0.00008 0.00000 0.02452 0.02453 -3.13514 D29 -0.02860 0.00007 0.00000 0.02871 0.02871 0.00011 D30 0.00290 0.00003 0.00000 0.00475 0.00475 0.00765 D31 -3.13784 0.00004 0.00000 0.00468 0.00468 -3.13316 D32 -3.13965 -0.00001 0.00000 -0.00119 -0.00119 -3.14084 D33 0.00280 0.00000 0.00000 -0.00126 -0.00126 0.00153 D34 0.66452 -0.00004 0.00000 -0.01503 -0.01504 0.64949 D35 -2.86974 -0.00005 0.00000 -0.01180 -0.01180 -2.88154 D36 -0.89573 -0.00007 0.00000 -0.01152 -0.01151 -0.90724 D37 -2.46685 -0.00003 0.00000 -0.01909 -0.01910 -2.48595 D38 0.28207 -0.00004 0.00000 -0.01586 -0.01586 0.26621 D39 2.25608 -0.00007 0.00000 -0.01558 -0.01557 2.24051 D40 -3.14133 0.00000 0.00000 -0.00102 -0.00102 3.14084 D41 -0.00066 0.00001 0.00000 -0.00089 -0.00089 -0.00155 D42 -0.01114 0.00000 0.00000 0.00352 0.00352 -0.00763 D43 3.12952 0.00000 0.00000 0.00365 0.00365 3.13317 D44 -0.67447 0.00001 0.00000 0.00372 0.00373 -0.67073 D45 2.65615 0.00001 0.00000 0.00277 0.00278 2.65892 D46 2.87421 0.00001 0.00000 0.00028 0.00029 2.87450 D47 -0.07836 0.00002 0.00000 -0.00067 -0.00067 -0.07903 D48 0.85111 -0.00008 0.00000 -0.00346 -0.00346 0.84766 D49 -2.10146 -0.00007 0.00000 -0.00441 -0.00441 -2.10587 D50 1.09867 0.00008 0.00000 0.00421 0.00420 1.10287 D51 2.94554 -0.00012 0.00000 -0.00472 -0.00474 2.94081 D52 -0.81210 0.00006 0.00000 0.00416 0.00416 -0.80794 D53 -0.97444 0.00009 0.00000 0.00150 0.00150 -0.97294 D54 0.87243 -0.00012 0.00000 -0.00743 -0.00744 0.86499 D55 -2.88522 0.00006 0.00000 0.00145 0.00146 -2.88375 D56 -3.12717 0.00006 0.00000 0.00143 0.00142 -3.12575 D57 -1.28030 -0.00015 0.00000 -0.00750 -0.00751 -1.28781 D58 1.24524 0.00003 0.00000 0.00138 0.00139 1.24663 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.054764 0.001800 NO RMS Displacement 0.012965 0.001200 NO Predicted change in Energy=-1.217183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536099 1.322530 -0.015533 2 6 0 -1.926167 0.222688 0.591202 3 6 0 -0.682530 -0.327828 -0.004015 4 6 0 -0.679038 -0.298975 -1.492889 5 6 0 -1.919874 0.274405 -2.072142 6 6 0 -2.532750 1.349930 -1.426047 7 1 0 0.300292 -0.803177 1.830024 8 1 0 -3.137617 2.026315 0.553849 9 1 0 -2.103658 0.006425 1.645391 10 6 0 0.321979 -0.790029 0.750113 11 6 0 0.328988 -0.731813 -2.259644 12 1 0 -2.092369 0.099290 -3.134768 13 1 0 -3.131612 2.075359 -1.970518 14 1 0 0.312368 -0.703107 -3.339344 15 1 0 1.244579 -1.145795 -1.861003 16 1 0 1.239506 -1.188250 0.340032 17 16 0 -3.065929 -1.198261 -0.771230 18 8 0 -4.460116 -0.869488 -0.768516 19 8 0 -2.564762 -2.535220 -0.795691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.481840 1.484582 0.000000 4 C 2.874114 2.484129 1.489158 0.000000 5 C 2.389130 2.663854 2.484121 1.484578 0.000000 6 C 1.410784 2.389124 2.874085 2.481855 1.396356 7 H 3.996226 2.746670 2.134384 3.500722 4.617058 8 H 1.086892 2.173034 3.446832 3.954835 3.383477 9 H 2.162824 1.090682 2.202696 3.460002 3.731708 10 C 3.635620 2.470832 1.338423 2.504841 3.758198 11 C 4.179124 3.758207 2.504843 1.338424 2.470832 12 H 3.379768 3.731716 3.460013 2.202700 1.090684 13 H 2.177924 3.383475 3.954801 3.446841 2.173033 14 H 4.823348 4.617069 3.500725 2.134386 2.746677 15 H 4.877695 4.235527 2.798433 2.133756 3.474955 16 H 4.548146 3.474956 2.133757 2.798432 4.235520 17 S 2.684433 2.274725 2.650824 2.650803 2.274766 18 O 3.012270 3.076131 3.892045 3.891883 3.075835 19 O 3.935950 3.152353 3.007013 3.007130 3.152649 6 7 8 9 10 6 C 0.000000 7 H 4.823277 0.000000 8 H 2.177923 4.631832 0.000000 9 H 3.379773 2.543329 2.518033 0.000000 10 C 4.179064 1.080209 4.465324 2.705472 0.000000 11 C 3.635668 4.090392 5.247891 4.659621 3.010328 12 H 2.162813 5.584661 4.290904 4.781075 4.659642 13 H 1.086891 5.874356 2.524850 4.290918 5.247816 14 H 3.996294 5.170351 5.874444 5.584640 4.090392 15 H 4.548192 3.825278 5.924309 4.983283 2.792075 16 H 4.877634 1.802909 5.434920 3.782586 1.081019 17 S 2.684463 4.272477 3.486956 2.866582 3.736183 18 O 3.012127 5.423863 3.447221 3.485264 5.018066 19 O 3.936085 4.254749 4.791349 3.554076 3.710590 11 12 13 14 15 11 C 0.000000 12 H 2.705466 0.000000 13 H 4.465374 2.518005 0.000000 14 H 1.080209 2.543316 4.631907 0.000000 15 H 1.081019 3.782584 5.434968 1.802909 0.000000 16 H 2.792077 4.983311 5.924227 3.825279 2.201451 17 S 3.736096 2.866665 3.487003 4.272385 4.446441 18 O 5.017762 3.484811 3.447007 5.423416 5.814931 19 O 3.710691 3.554586 4.791553 4.254960 4.192430 16 17 18 19 16 H 0.000000 17 S 4.446547 0.000000 18 O 5.815168 1.432430 0.000000 19 O 4.192452 1.428015 2.523444 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 -0.571149 1.798894 0.705670 2 6 0 0.023764 0.701823 1.332017 3 6 0 1.257337 0.121199 0.744516 4 6 0 1.257228 0.121347 -0.744642 5 6 0 0.023617 0.702191 -1.331837 6 6 0 -0.571211 1.799100 -0.705114 7 1 0 2.237844 -0.333598 2.584994 8 1 0 -1.160436 2.522527 1.262833 9 1 0 -0.154111 0.508592 2.390606 10 6 0 2.256800 -0.341558 1.504980 11 6 0 2.256528 -0.341369 -1.505348 12 1 0 -0.154380 0.509296 -2.390469 13 1 0 -1.160535 2.522900 -1.262018 14 1 0 2.237416 -0.333192 -2.585357 15 1 0 3.166846 -0.761416 -1.101017 16 1 0 3.167100 -0.761436 1.100434 17 16 0 -1.140993 -0.727661 -0.000009 18 8 0 -2.530049 -0.377833 -0.000259 19 8 0 -0.660119 -2.072275 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558710 0.9999131 0.9241247 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0961906687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.022698 -0.000736 -0.000104 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.177621724623E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0005 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 -0.000007725 0.000025786 -0.000009468 2 6 0.000006435 -0.000017346 0.000010801 3 6 -0.000001257 -0.000001228 -0.000002362 4 6 -0.000003872 -0.000000281 0.000001890 5 6 0.000010838 -0.000013164 -0.000011036 6 6 -0.000005967 0.000018099 0.000009116 7 1 0.000000055 -0.000000186 0.000000039 8 1 -0.000002953 -0.000000986 -0.000000869 9 1 0.000001593 0.000001077 0.000001512 10 6 -0.000000867 -0.000001794 0.000000736 11 6 0.000000382 -0.000000991 -0.000000040 12 1 0.000001359 -0.000000585 0.000000248 13 1 -0.000003710 -0.000000890 0.000000632 14 1 -0.000000187 -0.000000198 0.000000219 15 1 -0.000000125 0.000000051 -0.000000256 16 1 0.000000312 0.000000306 -0.000000050 17 16 0.000008036 -0.000005240 -0.000004229 18 8 0.000001694 0.000000769 0.000004501 19 8 -0.000004041 -0.000003200 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025786 RMS 0.000006436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025834 RMS 0.000003612 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04947 0.00228 0.00485 0.00957 0.01165 Eigenvalues --- 0.01337 0.01450 0.01582 0.01755 0.01762 Eigenvalues --- 0.01821 0.01930 0.02301 0.02412 0.02637 Eigenvalues --- 0.04065 0.04293 0.04440 0.04446 0.04731 Eigenvalues --- 0.05218 0.06797 0.08504 0.08568 0.09256 Eigenvalues --- 0.10111 0.10385 0.10675 0.10744 0.11149 Eigenvalues --- 0.13445 0.14651 0.16721 0.25898 0.25974 Eigenvalues --- 0.26660 0.26826 0.26895 0.27373 0.27925 Eigenvalues --- 0.28025 0.33449 0.33895 0.36394 0.39626 Eigenvalues --- 0.49378 0.52818 0.53807 0.60428 0.75745 Eigenvalues --- 0.76385 Eigenvectors required to have negative eigenvalues: R6 R13 D1 D44 D34 1 -0.55313 -0.54952 0.18050 -0.18002 0.17387 D11 D4 D45 R2 A31 1 -0.17312 0.16195 -0.16107 -0.13037 0.12435 RFO step: Lambda0=6.299243072D-11 Lambda=-1.42268797D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015506 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63872 0.00003 0.00000 0.00005 0.00005 2.63877 R2 2.66600 0.00000 0.00000 -0.00001 -0.00001 2.66598 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.80545 0.00000 0.00000 -0.00001 -0.00001 2.80544 R5 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R6 4.29861 0.00000 0.00000 0.00005 0.00005 4.29866 R7 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R8 2.52925 0.00000 0.00000 0.00000 0.00000 2.52926 R9 2.80545 0.00000 0.00000 0.00000 0.00000 2.80544 R10 2.52925 0.00000 0.00000 0.00000 0.00000 2.52926 R11 2.63873 0.00002 0.00000 0.00004 0.00004 2.63877 R12 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R13 4.29868 0.00000 0.00000 -0.00007 -0.00007 4.29861 R14 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R15 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R16 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.70690 0.00000 0.00000 0.00001 0.00001 2.70691 R20 2.69856 0.00000 0.00000 0.00001 0.00001 2.69857 A1 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A2 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12248 A3 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A4 2.07576 0.00000 0.00000 0.00003 0.00003 2.07580 A5 2.10026 0.00000 0.00000 -0.00004 -0.00004 2.10022 A6 1.58371 0.00000 0.00000 0.00004 0.00004 1.58374 A7 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A8 1.51873 -0.00001 0.00000 -0.00010 -0.00010 1.51863 A9 1.95358 0.00000 0.00000 0.00008 0.00008 1.95366 A10 1.97756 0.00000 0.00000 0.00000 0.00000 1.97755 A11 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A12 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A13 1.97755 0.00000 0.00000 0.00001 0.00001 1.97756 A14 2.17520 0.00000 0.00000 -0.00001 -0.00001 2.17519 A15 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A16 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A17 2.03792 0.00000 0.00000 -0.00001 -0.00001 2.03791 A18 1.51869 0.00000 0.00000 -0.00004 -0.00004 1.51865 A19 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A20 1.58370 0.00000 0.00000 0.00005 0.00005 1.58375 A21 1.95363 0.00000 0.00000 0.00002 0.00002 1.95365 A22 2.03610 0.00000 0.00000 -0.00001 -0.00001 2.03609 A23 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A24 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A25 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A26 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A27 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A28 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A29 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25106 0.00000 0.00000 0.00001 0.00001 1.25107 A32 1.92108 0.00000 0.00000 -0.00031 -0.00031 1.92078 A33 2.00341 0.00000 0.00000 0.00039 0.00039 2.00380 A34 1.92075 0.00000 0.00000 0.00009 0.00009 1.92084 A35 2.00369 0.00000 0.00000 -0.00007 -0.00007 2.00362 A36 2.16097 0.00000 0.00000 -0.00007 -0.00007 2.16090 D1 0.67072 0.00000 0.00000 -0.00003 -0.00003 0.67069 D2 -2.87450 0.00000 0.00000 -0.00004 -0.00004 -2.87455 D3 -0.84772 0.00000 0.00000 0.00006 0.00006 -0.84765 D4 -2.65892 0.00000 0.00000 -0.00011 -0.00011 -2.65903 D5 0.07904 0.00000 0.00000 -0.00012 -0.00012 0.07892 D6 2.10583 0.00000 0.00000 -0.00002 -0.00002 2.10581 D7 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 2.95512 0.00000 0.00000 -0.00008 -0.00008 2.95504 D9 -2.95508 0.00000 0.00000 0.00006 0.00006 -2.95502 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -0.64960 0.00000 0.00000 0.00011 0.00011 -0.64949 D12 2.48580 0.00000 0.00000 0.00020 0.00020 2.48600 D13 2.88141 0.00000 0.00000 0.00013 0.00013 2.88154 D14 -0.26636 0.00000 0.00000 0.00021 0.00021 -0.26615 D15 0.90716 0.00000 0.00000 0.00009 0.00009 0.90725 D16 -2.24062 0.00000 0.00000 0.00018 0.00018 -2.24045 D17 0.97295 0.00000 0.00000 -0.00004 -0.00004 0.97291 D18 -0.86454 0.00000 0.00000 -0.00022 -0.00022 -0.86476 D19 2.88413 0.00000 0.00000 -0.00020 -0.00020 2.88393 D20 -1.10284 0.00000 0.00000 -0.00007 -0.00007 -1.10291 D21 -2.94033 0.00000 0.00000 -0.00025 -0.00025 -2.94058 D22 0.80833 0.00000 0.00000 -0.00023 -0.00023 0.80811 D23 3.12578 0.00000 0.00000 -0.00005 -0.00005 3.12573 D24 1.28829 0.00000 0.00000 -0.00022 -0.00022 1.28807 D25 -1.24623 0.00000 0.00000 -0.00020 -0.00020 -1.24643 D26 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D27 3.13533 0.00000 0.00000 -0.00009 -0.00009 3.13524 D28 -3.13514 0.00000 0.00000 -0.00021 -0.00021 -3.13534 D29 0.00011 0.00000 0.00000 -0.00018 -0.00018 -0.00007 D30 0.00765 0.00000 0.00000 -0.00006 -0.00006 0.00759 D31 -3.13316 0.00000 0.00000 -0.00004 -0.00004 -3.13320 D32 -3.14084 0.00000 0.00000 0.00003 0.00003 -3.14081 D33 0.00153 0.00000 0.00000 0.00005 0.00005 0.00158 D34 0.64949 0.00000 0.00000 0.00007 0.00007 0.64955 D35 -2.88154 0.00000 0.00000 0.00003 0.00003 -2.88151 D36 -0.90724 0.00000 0.00000 0.00003 0.00003 -0.90721 D37 -2.48595 0.00000 0.00000 0.00004 0.00004 -2.48591 D38 0.26621 0.00000 0.00000 0.00000 0.00000 0.26621 D39 2.24051 0.00000 0.00000 0.00000 0.00000 2.24051 D40 3.14084 0.00000 0.00000 -0.00003 -0.00003 3.14081 D41 -0.00155 0.00000 0.00000 -0.00003 -0.00003 -0.00158 D42 -0.00763 0.00000 0.00000 0.00000 0.00000 -0.00762 D43 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D44 -0.67073 0.00000 0.00000 0.00002 0.00002 -0.67071 D45 2.65892 0.00000 0.00000 0.00008 0.00008 2.65900 D46 2.87450 0.00000 0.00000 0.00006 0.00006 2.87455 D47 -0.07903 0.00000 0.00000 0.00012 0.00012 -0.07892 D48 0.84766 0.00000 0.00000 0.00000 0.00000 0.84766 D49 -2.10587 0.00000 0.00000 0.00006 0.00006 -2.10581 D50 1.10287 0.00000 0.00000 0.00003 0.00003 1.10290 D51 2.94081 0.00000 0.00000 -0.00033 -0.00033 2.94047 D52 -0.80794 0.00000 0.00000 -0.00042 -0.00042 -0.80836 D53 -0.97294 0.00000 0.00000 0.00003 0.00003 -0.97291 D54 0.86499 0.00000 0.00000 -0.00033 -0.00033 0.86466 D55 -2.88375 0.00000 0.00000 -0.00042 -0.00042 -2.88417 D56 -3.12575 0.00000 0.00000 0.00000 0.00000 -3.12574 D57 -1.28781 0.00000 0.00000 -0.00036 -0.00036 -1.28817 D58 1.24663 0.00000 0.00000 -0.00045 -0.00045 1.24618 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-7.081941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4108 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4846 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2747 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3384 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4846 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3384 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(5,17) 2.2748 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0802 -DE/DX = 0.0 ! ! R16 R(10,16) 1.081 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0802 -DE/DX = 0.0 ! ! R18 R(11,15) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4324 -DE/DX = 0.0 ! ! R20 R(17,19) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6598 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6101 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.8305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9326 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.3361 -DE/DX = 0.0 ! ! A6 A(1,2,17) 90.7397 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.7638 -DE/DX = 0.0 ! ! A8 A(3,2,17) 87.0169 -DE/DX = 0.0 ! ! A9 A(9,2,17) 111.9319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3056 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0638 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.6296 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3052 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.6297 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.064 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9336 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.7642 -DE/DX = 0.0 ! ! A18 A(4,5,17) 87.0145 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.3345 -DE/DX = 0.0 ! ! A20 A(6,5,17) 90.7393 -DE/DX = 0.0 ! ! A21 A(12,5,17) 111.935 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.6599 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.8307 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.6097 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5335 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4 -DE/DX = 0.0 ! ! A27 A(7,10,16) 113.0665 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5337 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.3999 -DE/DX = 0.0 ! ! A30 A(14,11,15) 113.0664 -DE/DX = 0.0 ! ! A31 A(2,17,5) 71.6806 -DE/DX = 0.0 ! ! A32 A(2,17,18) 110.07 -DE/DX = 0.0 ! ! A33 A(2,17,19) 114.7872 -DE/DX = 0.0 ! ! A34 A(5,17,18) 110.0509 -DE/DX = 0.0 ! ! A35 A(5,17,19) 114.8031 -DE/DX = 0.0 ! ! A36 A(18,17,19) 123.8143 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 38.4296 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -164.6968 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -48.5706 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -152.3447 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 4.5288 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 120.6551 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 169.316 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -169.3135 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -37.2196 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 142.426 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.0928 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.2616 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 51.9762 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -128.3782 -DE/DX = 0.0 ! ! D17 D(1,2,17,5) 55.7461 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -49.5342 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 165.2483 -DE/DX = 0.0 ! ! D20 D(3,2,17,5) -63.188 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) -168.4684 -DE/DX = 0.0 ! ! D22 D(3,2,17,19) 46.3141 -DE/DX = 0.0 ! ! D23 D(9,2,17,5) 179.0939 -DE/DX = 0.0 ! ! D24 D(9,2,17,18) 73.8136 -DE/DX = 0.0 ! ! D25 D(9,2,17,19) -71.4039 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 0.0048 -DE/DX = 0.0 ! ! D27 D(2,3,4,11) 179.6413 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -179.6302 -DE/DX = 0.0 ! ! D29 D(10,3,4,11) 0.0063 -DE/DX = 0.0 ! ! D30 D(2,3,10,7) 0.4386 -DE/DX = 0.0 ! ! D31 D(2,3,10,16) -179.5166 -DE/DX = 0.0 ! ! D32 D(4,3,10,7) -179.957 -DE/DX = 0.0 ! ! D33 D(4,3,10,16) 0.0879 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 37.2128 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -165.1002 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -51.9812 -DE/DX = 0.0 ! ! D37 D(11,4,5,6) -142.4343 -DE/DX = 0.0 ! ! D38 D(11,4,5,12) 15.2527 -DE/DX = 0.0 ! ! D39 D(11,4,5,17) 128.3717 -DE/DX = 0.0 ! ! D40 D(3,4,11,14) 179.957 -DE/DX = 0.0 ! ! D41 D(3,4,11,15) -0.0887 -DE/DX = 0.0 ! ! D42 D(5,4,11,14) -0.4369 -DE/DX = 0.0 ! ! D43 D(5,4,11,15) 179.5174 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -38.4301 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 152.3451 -DE/DX = 0.0 ! ! D46 D(12,5,6,1) 164.6965 -DE/DX = 0.0 ! ! D47 D(12,5,6,13) -4.5283 -DE/DX = 0.0 ! ! D48 D(17,5,6,1) 48.5673 -DE/DX = 0.0 ! ! D49 D(17,5,6,13) -120.6575 -DE/DX = 0.0 ! ! D50 D(4,5,17,2) 63.1899 -DE/DX = 0.0 ! ! D51 D(4,5,17,18) 168.4957 -DE/DX = 0.0 ! ! D52 D(4,5,17,19) -46.2915 -DE/DX = 0.0 ! ! D53 D(6,5,17,2) -55.7454 -DE/DX = 0.0 ! ! D54 D(6,5,17,18) 49.5605 -DE/DX = 0.0 ! ! D55 D(6,5,17,19) -165.2268 -DE/DX = 0.0 ! ! D56 D(12,5,17,2) -179.0921 -DE/DX = 0.0 ! ! D57 D(12,5,17,18) -73.7863 -DE/DX = 0.0 ! ! D58 D(12,5,17,19) 71.4265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536099 1.322530 -0.015533 2 6 0 -1.926167 0.222688 0.591202 3 6 0 -0.682530 -0.327828 -0.004015 4 6 0 -0.679038 -0.298975 -1.492889 5 6 0 -1.919874 0.274405 -2.072142 6 6 0 -2.532750 1.349930 -1.426047 7 1 0 0.300292 -0.803177 1.830024 8 1 0 -3.137617 2.026315 0.553849 9 1 0 -2.103658 0.006425 1.645391 10 6 0 0.321979 -0.790029 0.750113 11 6 0 0.328988 -0.731813 -2.259644 12 1 0 -2.092369 0.099290 -3.134768 13 1 0 -3.131612 2.075359 -1.970518 14 1 0 0.312368 -0.703107 -3.339344 15 1 0 1.244579 -1.145795 -1.861003 16 1 0 1.239506 -1.188250 0.340032 17 16 0 -3.065929 -1.198261 -0.771230 18 8 0 -4.460116 -0.869488 -0.768516 19 8 0 -2.564762 -2.535220 -0.795691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.481840 1.484582 0.000000 4 C 2.874114 2.484129 1.489158 0.000000 5 C 2.389130 2.663854 2.484121 1.484578 0.000000 6 C 1.410784 2.389124 2.874085 2.481855 1.396356 7 H 3.996226 2.746670 2.134384 3.500722 4.617058 8 H 1.086892 2.173034 3.446832 3.954835 3.383477 9 H 2.162824 1.090682 2.202696 3.460002 3.731708 10 C 3.635620 2.470832 1.338423 2.504841 3.758198 11 C 4.179124 3.758207 2.504843 1.338424 2.470832 12 H 3.379768 3.731716 3.460013 2.202700 1.090684 13 H 2.177924 3.383475 3.954801 3.446841 2.173033 14 H 4.823348 4.617069 3.500725 2.134386 2.746677 15 H 4.877695 4.235527 2.798433 2.133756 3.474955 16 H 4.548146 3.474956 2.133757 2.798432 4.235520 17 S 2.684433 2.274725 2.650824 2.650803 2.274766 18 O 3.012270 3.076131 3.892045 3.891883 3.075835 19 O 3.935950 3.152353 3.007013 3.007130 3.152649 6 7 8 9 10 6 C 0.000000 7 H 4.823277 0.000000 8 H 2.177923 4.631832 0.000000 9 H 3.379773 2.543329 2.518033 0.000000 10 C 4.179064 1.080209 4.465324 2.705472 0.000000 11 C 3.635668 4.090392 5.247891 4.659621 3.010328 12 H 2.162813 5.584661 4.290904 4.781075 4.659642 13 H 1.086891 5.874356 2.524850 4.290918 5.247816 14 H 3.996294 5.170351 5.874444 5.584640 4.090392 15 H 4.548192 3.825278 5.924309 4.983283 2.792075 16 H 4.877634 1.802909 5.434920 3.782586 1.081019 17 S 2.684463 4.272477 3.486956 2.866582 3.736183 18 O 3.012127 5.423863 3.447221 3.485264 5.018066 19 O 3.936085 4.254749 4.791349 3.554076 3.710590 11 12 13 14 15 11 C 0.000000 12 H 2.705466 0.000000 13 H 4.465374 2.518005 0.000000 14 H 1.080209 2.543316 4.631907 0.000000 15 H 1.081019 3.782584 5.434968 1.802909 0.000000 16 H 2.792077 4.983311 5.924227 3.825279 2.201451 17 S 3.736096 2.866665 3.487003 4.272385 4.446441 18 O 5.017762 3.484811 3.447007 5.423416 5.814931 19 O 3.710691 3.554586 4.791553 4.254960 4.192430 16 17 18 19 16 H 0.000000 17 S 4.446547 0.000000 18 O 5.815168 1.432430 0.000000 19 O 4.192452 1.428015 2.523444 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 -0.571149 1.798894 0.705670 2 6 0 0.023764 0.701823 1.332017 3 6 0 1.257337 0.121199 0.744516 4 6 0 1.257228 0.121347 -0.744642 5 6 0 0.023617 0.702191 -1.331837 6 6 0 -0.571211 1.799100 -0.705114 7 1 0 2.237844 -0.333598 2.584994 8 1 0 -1.160436 2.522527 1.262833 9 1 0 -0.154111 0.508592 2.390606 10 6 0 2.256800 -0.341558 1.504980 11 6 0 2.256528 -0.341369 -1.505348 12 1 0 -0.154380 0.509296 -2.390469 13 1 0 -1.160535 2.522900 -1.262018 14 1 0 2.237416 -0.333192 -2.585357 15 1 0 3.166846 -0.761416 -1.101017 16 1 0 3.167100 -0.761436 1.100434 17 16 0 -1.140993 -0.727661 -0.000009 18 8 0 -2.530049 -0.377833 -0.000259 19 8 0 -0.660119 -2.072275 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558710 0.9999131 0.9241247 ********************************************************************** 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 -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53567 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00737 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12742 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27941 0.28036 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960898 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960897 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839884 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837943 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.344870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.344884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837940 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839883 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836123 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.548471 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.686392 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675418 Mulliken charges: 1 1 C -0.144036 2 C -0.241598 3 C 0.039102 4 C 0.039103 5 C -0.241635 6 C -0.143977 7 H 0.160116 8 H 0.160488 9 H 0.162057 10 C -0.344870 11 C -0.344884 12 H 0.162060 13 H 0.160485 14 H 0.160117 15 H 0.163878 16 H 0.163877 17 S 1.451529 18 O -0.686392 19 O -0.675418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016452 2 C -0.079541 3 C 0.039102 4 C 0.039103 5 C -0.079575 6 C 0.016508 10 C -0.020877 11 C -0.020889 17 S 1.451529 18 O -0.686392 19 O -0.675418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0468 Y= 1.8345 Z= 0.0005 Tot= 2.7486 N-N= 3.470961906687D+02 E-N=-6.220138317557D+02 KE=-3.451052098452D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|XL6813|27-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,-2.5360990646,1.3225297352,-0.0155333794|C,-1.92616718 8,0.2226876282,0.5912021966|C,-0.6825299111,-0.3278276514,-0.004014698 4|C,-0.6790378768,-0.2989745392,-1.4928888286|C,-1.9198741422,0.274404 68,-2.0721423639|C,-2.5327502145,1.3499302352,-1.4260472783|H,0.300291 9248,-0.8031765152,1.8300242728|H,-3.1376169214,2.0263149572,0.5538487 993|H,-2.1036584612,0.0064246883,1.6453914463|C,0.3219794192,-0.790028 8344,0.7501127547|C,0.3289881552,-0.7318125251,-2.2596440884|H,-2.0923 694467,0.0992901747,-3.1347678073|H,-3.1316124544,2.0753589753,-1.9705 181413|H,0.3123680066,-0.7031074497,-3.3393438554|H,1.244579,-1.145795 1934,-1.8610030102|H,1.2395061972,-1.188249769,0.3400324407|S,-3.06592 93326,-1.1982608224,-0.7712302763|O,-4.4601161711,-0.8694884036,-0.768 515873|O,-2.5647616385,-2.5352199106,-0.7956909499||Version=EM64W-G09R evD.01|State=1-A|HF=0.0177622|RMSD=6.110e-009|RMSF=6.436e-006|Dipole=0 .7942544,0.7336948,0.0162798|PG=C01 [X(C8H8O2S1)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 11:07:55 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=2,116=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: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5360990646,1.3225297352,-0.0155333794 C,0,-1.926167188,0.2226876282,0.5912021966 C,0,-0.6825299111,-0.3278276514,-0.0040146984 C,0,-0.6790378768,-0.2989745392,-1.4928888286 C,0,-1.9198741422,0.27440468,-2.0721423639 C,0,-2.5327502145,1.3499302352,-1.4260472783 H,0,0.3002919248,-0.8031765152,1.8300242728 H,0,-3.1376169214,2.0263149572,0.5538487993 H,0,-2.1036584612,0.0064246883,1.6453914463 C,0,0.3219794192,-0.7900288344,0.7501127547 C,0,0.3289881552,-0.7318125251,-2.2596440884 H,0,-2.0923694467,0.0992901747,-3.1347678073 H,0,-3.1316124544,2.0753589753,-1.9705181413 H,0,0.3123680066,-0.7031074497,-3.3393438554 H,0,1.244579,-1.1457951934,-1.8610030102 H,0,1.2395061972,-1.188249769,0.3400324407 S,0,-3.0659293326,-1.1982608224,-0.7712302763 O,0,-4.4601161711,-0.8694884036,-0.768515873 O,0,-2.5647616385,-2.5352199106,-0.7956909499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4108 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4846 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2747 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3384 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4846 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3384 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(5,17) 2.2748 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4324 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.428 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6598 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6101 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.8305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9326 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.3361 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 90.7397 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.7638 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 87.0169 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 111.9319 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3056 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0638 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.6296 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.3052 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.6297 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.064 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.9336 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.7642 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 87.0145 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 120.3345 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 90.7393 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 111.935 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.6599 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.8307 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 121.6097 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5335 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.4 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 113.0665 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5337 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.3999 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 113.0664 calculate D2E/DX2 analytically ! ! A31 A(2,17,5) 71.6806 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 110.07 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 114.7872 calculate D2E/DX2 analytically ! ! A34 A(5,17,18) 110.0509 calculate D2E/DX2 analytically ! ! A35 A(5,17,19) 114.8031 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 123.8143 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 38.4296 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -164.6968 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -48.5706 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -152.3447 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 4.5288 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 120.6551 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 169.316 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -169.3135 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -37.2196 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 142.426 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.0928 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.2616 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 51.9762 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -128.3782 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,5) 55.7461 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -49.5342 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 165.2483 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,5) -63.188 calculate D2E/DX2 analytically ! ! D21 D(3,2,17,18) -168.4684 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,19) 46.3141 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,5) 179.0939 calculate D2E/DX2 analytically ! ! D24 D(9,2,17,18) 73.8136 calculate D2E/DX2 analytically ! ! D25 D(9,2,17,19) -71.4039 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 0.0048 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,11) 179.6413 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) -179.6302 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,11) 0.0063 calculate D2E/DX2 analytically ! ! D30 D(2,3,10,7) 0.4386 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,16) -179.5166 calculate D2E/DX2 analytically ! ! D32 D(4,3,10,7) -179.957 calculate D2E/DX2 analytically ! ! D33 D(4,3,10,16) 0.0879 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 37.2128 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -165.1002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) -51.9812 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,6) -142.4343 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,12) 15.2527 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,17) 128.3717 calculate D2E/DX2 analytically ! ! D40 D(3,4,11,14) 179.957 calculate D2E/DX2 analytically ! ! D41 D(3,4,11,15) -0.0887 calculate D2E/DX2 analytically ! ! D42 D(5,4,11,14) -0.4369 calculate D2E/DX2 analytically ! ! D43 D(5,4,11,15) 179.5174 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -38.4301 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,13) 152.3451 calculate D2E/DX2 analytically ! ! D46 D(12,5,6,1) 164.6965 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,13) -4.5283 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,1) 48.5673 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,13) -120.6575 calculate D2E/DX2 analytically ! ! D50 D(4,5,17,2) 63.1899 calculate D2E/DX2 analytically ! ! D51 D(4,5,17,18) 168.4957 calculate D2E/DX2 analytically ! ! D52 D(4,5,17,19) -46.2915 calculate D2E/DX2 analytically ! ! D53 D(6,5,17,2) -55.7454 calculate D2E/DX2 analytically ! ! D54 D(6,5,17,18) 49.5605 calculate D2E/DX2 analytically ! ! D55 D(6,5,17,19) -165.2268 calculate D2E/DX2 analytically ! ! D56 D(12,5,17,2) -179.0921 calculate D2E/DX2 analytically ! ! D57 D(12,5,17,18) -73.7863 calculate D2E/DX2 analytically ! ! D58 D(12,5,17,19) 71.4265 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 -2.536099 1.322530 -0.015533 2 6 0 -1.926167 0.222688 0.591202 3 6 0 -0.682530 -0.327828 -0.004015 4 6 0 -0.679038 -0.298975 -1.492889 5 6 0 -1.919874 0.274405 -2.072142 6 6 0 -2.532750 1.349930 -1.426047 7 1 0 0.300292 -0.803177 1.830024 8 1 0 -3.137617 2.026315 0.553849 9 1 0 -2.103658 0.006425 1.645391 10 6 0 0.321979 -0.790029 0.750113 11 6 0 0.328988 -0.731813 -2.259644 12 1 0 -2.092369 0.099290 -3.134768 13 1 0 -3.131612 2.075359 -1.970518 14 1 0 0.312368 -0.703107 -3.339344 15 1 0 1.244579 -1.145795 -1.861003 16 1 0 1.239506 -1.188250 0.340032 17 16 0 -3.065929 -1.198261 -0.771230 18 8 0 -4.460116 -0.869488 -0.768516 19 8 0 -2.564762 -2.535220 -0.795691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.481840 1.484582 0.000000 4 C 2.874114 2.484129 1.489158 0.000000 5 C 2.389130 2.663854 2.484121 1.484578 0.000000 6 C 1.410784 2.389124 2.874085 2.481855 1.396356 7 H 3.996226 2.746670 2.134384 3.500722 4.617058 8 H 1.086892 2.173034 3.446832 3.954835 3.383477 9 H 2.162824 1.090682 2.202696 3.460002 3.731708 10 C 3.635620 2.470832 1.338423 2.504841 3.758198 11 C 4.179124 3.758207 2.504843 1.338424 2.470832 12 H 3.379768 3.731716 3.460013 2.202700 1.090684 13 H 2.177924 3.383475 3.954801 3.446841 2.173033 14 H 4.823348 4.617069 3.500725 2.134386 2.746677 15 H 4.877695 4.235527 2.798433 2.133756 3.474955 16 H 4.548146 3.474956 2.133757 2.798432 4.235520 17 S 2.684433 2.274725 2.650824 2.650803 2.274766 18 O 3.012270 3.076131 3.892045 3.891883 3.075835 19 O 3.935950 3.152353 3.007013 3.007130 3.152649 6 7 8 9 10 6 C 0.000000 7 H 4.823277 0.000000 8 H 2.177923 4.631832 0.000000 9 H 3.379773 2.543329 2.518033 0.000000 10 C 4.179064 1.080209 4.465324 2.705472 0.000000 11 C 3.635668 4.090392 5.247891 4.659621 3.010328 12 H 2.162813 5.584661 4.290904 4.781075 4.659642 13 H 1.086891 5.874356 2.524850 4.290918 5.247816 14 H 3.996294 5.170351 5.874444 5.584640 4.090392 15 H 4.548192 3.825278 5.924309 4.983283 2.792075 16 H 4.877634 1.802909 5.434920 3.782586 1.081019 17 S 2.684463 4.272477 3.486956 2.866582 3.736183 18 O 3.012127 5.423863 3.447221 3.485264 5.018066 19 O 3.936085 4.254749 4.791349 3.554076 3.710590 11 12 13 14 15 11 C 0.000000 12 H 2.705466 0.000000 13 H 4.465374 2.518005 0.000000 14 H 1.080209 2.543316 4.631907 0.000000 15 H 1.081019 3.782584 5.434968 1.802909 0.000000 16 H 2.792077 4.983311 5.924227 3.825279 2.201451 17 S 3.736096 2.866665 3.487003 4.272385 4.446441 18 O 5.017762 3.484811 3.447007 5.423416 5.814931 19 O 3.710691 3.554586 4.791553 4.254960 4.192430 16 17 18 19 16 H 0.000000 17 S 4.446547 0.000000 18 O 5.815168 1.432430 0.000000 19 O 4.192452 1.428015 2.523444 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 -0.571149 1.798894 0.705670 2 6 0 0.023764 0.701823 1.332017 3 6 0 1.257337 0.121199 0.744516 4 6 0 1.257228 0.121347 -0.744642 5 6 0 0.023617 0.702191 -1.331837 6 6 0 -0.571211 1.799100 -0.705114 7 1 0 2.237844 -0.333598 2.584994 8 1 0 -1.160436 2.522527 1.262833 9 1 0 -0.154111 0.508592 2.390606 10 6 0 2.256800 -0.341558 1.504980 11 6 0 2.256528 -0.341369 -1.505348 12 1 0 -0.154380 0.509296 -2.390469 13 1 0 -1.160535 2.522900 -1.262018 14 1 0 2.237416 -0.333192 -2.585357 15 1 0 3.166846 -0.761416 -1.101017 16 1 0 3.167100 -0.761436 1.100434 17 16 0 -1.140993 -0.727661 -0.000009 18 8 0 -2.530049 -0.377833 -0.000259 19 8 0 -0.660119 -2.072275 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558710 0.9999131 0.9241247 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0961906687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercises of transition state\exercise 3\try\xl6813_optfre_exo ts.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=1902523. 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) = 0.177621724659E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.63D-01 Max=4.77D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.23D-02 Max=8.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.57D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.80D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.28D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.11D-04 Max=7.95D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.06D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.07D-06 Max=4.36D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.79D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=9.29D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=2.01D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.03D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.96 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 -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53567 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00737 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12742 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27941 0.28036 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960898 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839884 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837943 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.344870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.344884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837940 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839883 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836123 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.548471 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.686392 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675418 Mulliken charges: 1 1 C -0.144036 2 C -0.241598 3 C 0.039102 4 C 0.039102 5 C -0.241635 6 C -0.143977 7 H 0.160116 8 H 0.160488 9 H 0.162057 10 C -0.344870 11 C -0.344884 12 H 0.162060 13 H 0.160485 14 H 0.160117 15 H 0.163878 16 H 0.163877 17 S 1.451529 18 O -0.686392 19 O -0.675418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016452 2 C -0.079541 3 C 0.039102 4 C 0.039102 5 C -0.079575 6 C 0.016508 10 C -0.020878 11 C -0.020889 17 S 1.451529 18 O -0.686392 19 O -0.675418 APT charges: 1 1 C -0.224731 2 C -0.093473 3 C 0.035740 4 C 0.035782 5 C -0.093587 6 C -0.224597 7 H 0.214591 8 H 0.179879 9 H 0.170203 10 C -0.425090 11 C -0.425112 12 H 0.170209 13 H 0.179876 14 H 0.214593 15 H 0.171518 16 H 0.171516 17 S 1.734275 18 O -0.916942 19 O -0.874623 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044852 2 C 0.076729 3 C 0.035740 4 C 0.035782 5 C 0.076622 6 C -0.044721 10 C -0.038983 11 C -0.039001 17 S 1.734275 18 O -0.916942 19 O -0.874623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0468 Y= 1.8345 Z= 0.0005 Tot= 2.7486 N-N= 3.470961906687D+02 E-N=-6.220138317452D+02 KE=-3.451052098616D+01 Exact polarizability: 109.705 -19.581 98.897 0.003 -0.001 109.283 Approx polarizability: 85.482 -25.531 89.797 0.003 -0.001 83.433 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 --- -537.7877 -1.6591 -1.4311 -0.0054 0.1749 0.3632 Low frequencies --- 0.9129 69.6017 90.0295 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.0667941 22.9899109 50.4569662 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 -- -537.7877 69.6017 90.0295 Red. masses -- 7.5300 3.6387 11.0310 Frc consts -- 1.2831 0.0104 0.0527 IR Inten -- 4.4303 0.4488 0.0114 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.09 -0.02 -0.04 0.08 0.00 0.06 -0.12 2 6 0.23 0.35 0.17 -0.02 -0.07 0.03 -0.01 0.12 -0.01 3 6 -0.02 0.00 0.00 0.03 0.04 0.02 -0.02 0.04 0.05 4 6 -0.02 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 0.05 5 6 0.23 0.35 -0.17 0.02 0.07 0.03 0.01 -0.12 -0.01 6 6 0.02 -0.04 -0.09 0.02 0.04 0.08 0.00 -0.06 -0.12 7 1 0.02 0.01 -0.01 0.17 0.34 0.02 -0.09 0.11 0.11 8 1 -0.30 -0.16 -0.09 -0.05 -0.08 0.11 -0.02 0.10 -0.18 9 1 0.22 0.23 0.14 -0.04 -0.14 0.01 -0.04 0.20 0.00 10 6 -0.01 -0.02 -0.01 0.13 0.27 0.02 -0.06 0.04 0.11 11 6 -0.01 -0.02 0.01 -0.13 -0.27 0.02 0.06 -0.04 0.11 12 1 0.22 0.23 -0.14 0.04 0.14 0.01 0.04 -0.20 0.00 13 1 -0.30 -0.16 0.09 0.05 0.08 0.11 0.02 -0.10 -0.18 14 1 0.02 0.01 0.01 -0.17 -0.34 0.02 0.09 -0.11 0.11 15 1 -0.04 -0.08 0.02 -0.19 -0.40 0.01 0.07 0.03 0.16 16 1 -0.04 -0.08 -0.02 0.19 0.40 0.01 -0.07 -0.03 0.16 17 16 -0.14 -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 18 8 -0.06 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.52 19 8 0.02 -0.08 0.00 0.00 0.00 -0.10 0.00 0.00 -0.57 4 5 6 A A A Frequencies -- 119.1906 165.1936 195.1468 Red. masses -- 6.0398 5.3055 8.0451 Frc consts -- 0.0506 0.0853 0.1805 IR Inten -- 2.9391 10.7393 5.0858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.00 0.09 0.10 0.04 0.20 0.02 0.00 2 6 0.03 -0.10 0.00 0.18 0.22 0.13 0.03 -0.07 0.00 3 6 0.07 0.00 0.00 0.06 0.05 0.07 0.02 -0.10 0.00 4 6 0.07 0.00 0.00 -0.06 -0.05 0.07 0.02 -0.10 0.00 5 6 0.03 -0.10 0.00 -0.18 -0.22 0.13 0.03 -0.07 0.00 6 6 -0.01 -0.12 0.00 -0.09 -0.10 0.04 0.20 0.02 0.00 7 1 0.20 0.25 -0.01 0.18 0.05 0.01 0.17 0.21 0.00 8 1 -0.05 -0.15 0.00 0.15 0.18 0.00 0.32 0.11 0.00 9 1 0.04 -0.12 0.00 0.25 0.33 0.16 -0.01 -0.10 -0.02 10 6 0.17 0.20 -0.01 0.07 -0.03 0.01 0.13 0.12 0.00 11 6 0.17 0.20 0.01 -0.07 0.03 0.01 0.13 0.12 0.00 12 1 0.04 -0.12 0.00 -0.25 -0.33 0.16 -0.01 -0.10 0.02 13 1 -0.05 -0.15 0.00 -0.15 -0.18 0.00 0.32 0.11 0.00 14 1 0.20 0.25 0.01 -0.18 -0.05 0.01 0.17 0.21 0.00 15 1 0.23 0.34 0.01 0.02 0.17 -0.06 0.17 0.21 0.01 16 1 0.23 0.34 -0.01 -0.02 -0.17 -0.06 0.17 0.21 -0.01 17 16 -0.06 -0.05 0.00 0.00 0.00 0.02 -0.23 0.05 0.00 18 8 0.00 0.21 0.00 0.00 0.00 -0.26 -0.31 -0.29 0.00 19 8 -0.33 -0.14 0.00 0.00 0.00 -0.16 0.11 0.18 0.00 7 8 9 A A A Frequencies -- 262.0665 280.1340 317.1819 Red. masses -- 4.9321 18.3950 3.3698 Frc consts -- 0.1996 0.8505 0.1997 IR Inten -- 4.5562 99.2063 12.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.19 0.00 0.02 0.00 0.06 0.02 -0.06 0.01 2 6 -0.05 0.05 -0.02 0.15 0.15 0.12 0.01 -0.04 0.01 3 6 -0.07 -0.01 0.00 0.05 0.03 0.12 0.00 -0.09 0.00 4 6 -0.07 -0.01 0.00 -0.05 -0.03 0.12 0.00 -0.09 0.00 5 6 -0.05 0.05 0.02 -0.15 -0.15 0.12 0.01 -0.04 -0.01 6 6 0.19 0.19 0.00 -0.02 0.00 0.06 0.02 -0.06 -0.01 7 1 -0.15 0.17 0.08 0.18 0.05 0.05 -0.29 0.24 0.22 8 1 0.37 0.32 0.00 -0.05 -0.02 0.04 -0.01 -0.07 -0.01 9 1 -0.13 0.03 -0.04 0.11 0.12 0.10 0.01 -0.04 0.01 10 6 -0.09 0.08 0.08 0.09 -0.02 0.05 -0.09 0.07 0.22 11 6 -0.09 0.08 -0.08 -0.09 0.02 0.05 -0.09 0.07 -0.22 12 1 -0.13 0.03 0.04 -0.11 -0.12 0.10 0.01 -0.04 -0.01 13 1 0.37 0.32 0.00 0.05 0.02 0.04 -0.01 -0.07 0.01 14 1 -0.15 0.17 -0.08 -0.18 -0.05 0.05 -0.29 0.24 -0.22 15 1 -0.06 0.07 -0.16 0.00 0.14 -0.01 0.00 0.05 -0.45 16 1 -0.06 0.07 0.16 0.00 -0.14 -0.01 0.00 0.05 0.45 17 16 0.06 -0.11 0.00 0.00 0.00 -0.62 -0.03 -0.02 0.00 18 8 0.06 -0.12 0.00 0.00 0.00 0.34 0.03 0.15 0.00 19 8 -0.15 -0.20 0.00 0.00 0.00 0.35 0.15 0.05 0.00 10 11 12 A A A Frequencies -- 333.7824 399.2079 437.3004 Red. masses -- 4.8604 2.4730 3.4110 Frc consts -- 0.3190 0.2322 0.3843 IR Inten -- 19.1409 0.0272 56.0780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.13 -0.05 -0.08 0.06 0.03 0.00 2 6 0.10 0.03 -0.05 -0.07 0.03 0.03 -0.04 -0.06 -0.04 3 6 0.19 0.12 0.00 0.00 0.03 0.13 0.09 0.20 0.00 4 6 0.19 0.12 0.00 0.00 -0.03 0.13 0.09 0.20 0.00 5 6 0.10 0.03 0.05 0.07 -0.03 0.03 -0.04 -0.06 0.04 6 6 -0.07 -0.02 0.01 0.13 0.05 -0.08 0.06 0.03 0.00 7 1 -0.30 -0.16 0.17 0.35 -0.13 -0.06 -0.21 -0.51 -0.01 8 1 -0.15 -0.12 0.02 -0.35 -0.16 -0.16 0.12 0.06 0.01 9 1 0.14 0.02 -0.04 -0.14 0.06 0.02 -0.12 -0.17 -0.08 10 6 -0.02 -0.06 0.17 0.10 -0.06 -0.06 -0.02 -0.05 -0.01 11 6 -0.02 -0.06 -0.17 -0.10 0.06 -0.06 -0.02 -0.05 0.01 12 1 0.14 0.02 0.04 0.14 -0.06 0.02 -0.12 -0.17 0.08 13 1 -0.15 -0.12 -0.02 0.35 0.16 -0.16 0.12 0.06 -0.01 14 1 -0.30 -0.16 -0.17 -0.35 0.13 -0.06 -0.21 -0.51 0.01 15 1 0.04 -0.10 -0.37 0.00 0.07 -0.30 0.09 0.19 0.03 16 1 0.04 -0.10 0.37 0.00 -0.07 -0.30 0.09 0.19 -0.02 17 16 0.01 0.08 0.00 0.00 0.00 0.02 -0.10 -0.11 0.00 18 8 -0.09 -0.22 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 19 8 -0.20 0.00 0.00 0.00 0.00 -0.01 0.10 -0.03 0.00 13 14 15 A A A Frequencies -- 453.0473 500.9001 542.6942 Red. masses -- 3.0392 3.3352 2.7148 Frc consts -- 0.3675 0.4930 0.4711 IR Inten -- 1.0338 2.9216 32.3318 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.10 -0.02 -0.14 -0.08 0.09 -0.12 0.02 2 6 -0.04 -0.08 -0.05 0.15 -0.05 -0.08 0.00 -0.03 0.17 3 6 0.02 -0.10 0.12 0.16 -0.02 -0.01 -0.07 0.04 0.01 4 6 -0.02 0.10 0.12 -0.16 0.02 -0.01 -0.07 0.04 -0.01 5 6 0.04 0.08 -0.05 -0.15 0.05 -0.08 0.00 -0.03 -0.17 6 6 -0.16 -0.03 -0.10 0.02 0.14 -0.08 0.09 -0.12 -0.02 7 1 0.15 -0.23 0.05 -0.08 0.14 0.12 -0.24 -0.37 -0.02 8 1 0.43 0.20 -0.03 -0.21 -0.34 0.00 0.07 -0.04 -0.09 9 1 -0.16 0.01 -0.05 0.15 -0.03 -0.07 0.03 0.00 0.17 10 6 0.12 -0.04 0.05 0.07 -0.04 0.12 -0.07 0.03 -0.02 11 6 -0.12 0.04 0.05 -0.07 0.04 0.12 -0.07 0.03 0.02 12 1 0.16 -0.01 -0.05 -0.15 0.03 -0.07 0.03 0.00 -0.17 13 1 -0.43 -0.20 -0.03 0.21 0.34 0.00 0.07 -0.04 0.09 14 1 -0.15 0.23 0.05 0.08 -0.14 0.12 -0.24 -0.37 0.02 15 1 -0.19 -0.21 -0.05 -0.08 0.21 0.33 0.11 0.42 0.03 16 1 0.19 0.21 -0.05 0.08 -0.21 0.33 0.11 0.42 -0.03 17 16 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.06 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 0.00 16 17 18 A A A Frequencies -- 593.1663 612.1964 708.3598 Red. masses -- 1.1507 1.6220 3.2784 Frc consts -- 0.2385 0.3582 0.9692 IR Inten -- 1.3812 2.1781 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.06 -0.06 0.00 -0.01 0.08 0.05 2 6 -0.04 -0.04 -0.02 -0.01 -0.04 0.07 -0.03 -0.01 -0.07 3 6 0.01 0.03 0.01 0.01 0.11 0.00 0.15 0.25 0.01 4 6 -0.01 -0.03 0.01 0.01 0.11 0.00 -0.15 -0.25 0.01 5 6 0.04 0.04 -0.02 -0.01 -0.04 -0.07 0.03 0.01 -0.07 6 6 -0.03 -0.02 0.01 0.06 -0.06 0.00 0.01 -0.08 0.05 7 1 0.22 0.39 0.00 0.13 0.38 -0.01 -0.17 -0.45 0.02 8 1 0.10 0.07 0.03 0.04 -0.03 -0.05 0.02 0.10 0.04 9 1 -0.10 -0.11 -0.05 -0.07 -0.14 0.04 -0.19 -0.28 -0.15 10 6 0.01 -0.01 0.00 -0.04 0.01 -0.01 0.02 -0.04 0.02 11 6 -0.01 0.01 0.00 -0.04 0.01 0.01 -0.02 0.04 0.02 12 1 0.10 0.11 -0.05 -0.07 -0.14 -0.04 0.19 0.28 -0.15 13 1 -0.10 -0.07 0.03 0.04 -0.03 0.05 -0.02 -0.10 0.04 14 1 -0.22 -0.39 0.00 0.13 0.38 0.01 0.17 0.45 0.02 15 1 0.21 0.45 -0.02 -0.26 -0.46 0.02 -0.07 -0.08 0.02 16 1 -0.21 -0.45 -0.02 -0.26 -0.46 -0.02 0.07 0.08 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 788.8276 817.9059 847.5811 Red. masses -- 1.1416 4.7580 2.8296 Frc consts -- 0.4185 1.8753 1.1977 IR Inten -- 37.5069 2.1356 2.0524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 -0.14 0.21 0.14 -0.05 0.02 0.01 2 6 0.01 -0.02 0.01 0.00 0.10 -0.16 -0.09 0.04 0.13 3 6 0.01 0.02 -0.01 0.02 -0.20 -0.01 0.03 -0.01 0.15 4 6 0.01 0.02 0.01 -0.02 0.20 -0.01 0.03 -0.01 -0.15 5 6 0.01 -0.02 -0.01 0.00 -0.10 -0.16 -0.09 0.04 -0.13 6 6 -0.06 -0.04 0.02 0.14 -0.21 0.14 -0.05 0.02 -0.01 7 1 -0.01 0.02 -0.01 0.02 0.14 0.04 0.42 -0.20 0.14 8 1 0.43 0.28 0.07 -0.30 0.16 -0.01 0.12 0.22 -0.07 9 1 0.32 0.32 0.12 -0.15 -0.18 -0.23 -0.31 0.01 0.08 10 6 0.00 0.00 0.00 0.10 -0.04 0.03 0.09 -0.04 0.14 11 6 0.00 0.00 0.00 -0.10 0.04 0.03 0.09 -0.04 -0.14 12 1 0.32 0.32 -0.12 0.15 0.18 -0.23 -0.31 0.01 -0.08 13 1 0.43 0.28 -0.07 0.30 -0.16 -0.01 0.12 0.22 0.07 14 1 -0.01 0.02 0.01 -0.02 -0.14 0.04 0.42 -0.20 -0.14 15 1 -0.02 -0.05 -0.01 -0.20 -0.02 0.21 0.01 -0.02 0.12 16 1 -0.02 -0.05 0.01 0.20 0.02 0.21 0.01 -0.02 -0.12 17 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 924.4157 930.0501 942.1560 Red. masses -- 1.4334 1.3008 1.5603 Frc consts -- 0.7217 0.6629 0.8160 IR Inten -- 0.3141 0.0717 2.5002 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.02 0.06 0.01 -0.02 0.01 0.02 0.04 2 6 0.06 0.03 0.02 -0.02 -0.04 -0.04 0.03 -0.02 -0.11 3 6 -0.03 -0.01 0.00 -0.01 0.02 0.03 -0.02 0.01 0.02 4 6 0.03 0.01 0.00 -0.01 0.02 -0.03 0.02 -0.01 0.02 5 6 -0.06 -0.03 0.02 -0.02 -0.04 0.04 -0.03 0.02 -0.11 6 6 -0.11 -0.02 -0.02 0.06 0.01 0.02 -0.01 -0.02 0.04 7 1 0.05 0.00 0.00 0.24 -0.12 0.04 0.35 -0.16 0.05 8 1 -0.32 -0.30 -0.03 -0.25 -0.23 -0.03 -0.06 -0.13 0.15 9 1 -0.35 -0.36 -0.12 0.28 0.36 0.10 0.28 0.15 -0.02 10 6 -0.03 0.01 0.00 -0.03 0.02 0.05 -0.06 0.03 0.07 11 6 0.03 -0.01 0.00 -0.03 0.02 -0.05 0.06 -0.03 0.07 12 1 0.35 0.36 -0.12 0.28 0.36 -0.10 -0.28 -0.15 -0.02 13 1 0.32 0.30 -0.03 -0.25 -0.23 0.03 0.06 0.13 0.15 14 1 -0.05 0.00 0.00 0.24 -0.12 -0.04 -0.35 0.16 0.05 15 1 0.05 -0.07 -0.10 -0.14 0.02 0.24 0.19 -0.09 -0.37 16 1 -0.05 0.07 -0.10 -0.14 0.02 -0.24 -0.19 0.09 -0.37 17 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 963.2463 983.3979 1000.3061 Red. masses -- 1.6434 1.5666 10.5858 Frc consts -- 0.8984 0.8926 6.2408 IR Inten -- 8.7716 2.0781 205.5777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.09 -0.07 -0.02 0.03 0.01 0.00 2 6 0.09 0.02 -0.06 0.08 0.05 0.01 -0.09 -0.03 0.00 3 6 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.02 4 6 -0.02 0.00 0.01 0.01 0.02 -0.01 0.02 0.02 -0.02 5 6 0.09 0.02 0.06 -0.08 -0.05 0.01 -0.09 -0.03 0.00 6 6 -0.03 -0.04 -0.01 0.09 0.07 -0.02 0.03 0.01 0.00 7 1 0.29 -0.11 0.03 0.15 -0.02 0.02 -0.08 0.06 0.00 8 1 0.23 0.07 0.12 0.40 0.25 0.06 -0.13 -0.06 -0.08 9 1 -0.06 -0.32 -0.15 -0.22 -0.35 -0.12 0.10 0.33 0.09 10 6 -0.08 0.03 0.05 -0.03 0.00 0.03 0.05 -0.02 -0.01 11 6 -0.08 0.03 -0.05 0.03 0.00 0.03 0.05 -0.02 0.01 12 1 -0.06 -0.32 0.15 0.22 0.35 -0.12 0.10 0.33 -0.09 13 1 0.23 0.07 -0.12 -0.40 -0.25 0.06 -0.13 -0.06 0.08 14 1 0.29 -0.11 -0.03 -0.15 0.02 0.02 -0.08 0.06 0.00 15 1 -0.17 0.14 0.36 0.05 -0.09 -0.15 0.09 -0.07 -0.17 16 1 -0.17 0.14 -0.36 -0.05 0.09 -0.15 0.09 -0.07 0.17 17 16 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.16 -0.16 0.00 18 8 0.05 -0.02 0.00 0.00 0.00 0.00 0.50 -0.15 0.00 19 8 -0.02 0.05 0.00 0.00 0.00 0.00 -0.19 0.46 0.00 28 29 30 A A A Frequencies -- 1029.5183 1036.2814 1139.4108 Red. masses -- 1.3833 1.3542 1.3964 Frc consts -- 0.8638 0.8568 1.0681 IR Inten -- 0.0521 139.7602 16.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 3 6 0.02 0.04 0.00 -0.01 -0.03 0.00 -0.05 0.02 0.07 4 6 -0.02 -0.04 0.00 -0.01 -0.03 0.00 0.05 -0.02 0.07 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 7 1 0.19 0.45 0.00 -0.20 -0.45 0.00 -0.19 0.09 -0.04 8 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.16 -0.24 0.46 9 1 0.04 0.03 0.02 -0.03 -0.03 -0.02 -0.25 0.25 -0.06 10 6 -0.05 -0.11 0.00 0.05 0.11 0.00 0.01 0.00 -0.05 11 6 0.05 0.11 0.00 0.05 0.11 0.00 -0.01 0.00 -0.05 12 1 -0.04 -0.03 0.02 -0.03 -0.03 0.02 0.25 -0.25 -0.06 13 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.16 0.24 0.47 14 1 -0.19 -0.45 0.00 -0.20 -0.45 0.00 0.19 -0.09 -0.04 15 1 -0.21 -0.44 0.01 -0.21 -0.44 0.01 -0.04 0.01 0.09 16 1 0.21 0.44 0.01 -0.21 -0.44 -0.01 0.04 -0.01 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1143.1930 1168.3840 1203.3996 Red. masses -- 1.5122 1.0858 18.6951 Frc consts -- 1.1644 0.8733 15.9513 IR Inten -- 5.0056 1.9279 228.4532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.09 0.00 0.02 0.02 0.00 0.03 0.04 2 6 -0.04 -0.02 0.06 0.01 -0.01 0.02 -0.03 0.00 0.00 3 6 0.02 -0.01 -0.03 -0.02 0.01 0.04 0.00 -0.01 -0.01 4 6 0.02 -0.01 0.03 -0.02 0.01 -0.04 0.00 -0.01 0.01 5 6 -0.04 -0.02 -0.06 0.01 -0.01 -0.02 -0.03 0.00 0.00 6 6 -0.02 0.08 -0.09 0.00 0.02 -0.02 0.00 0.03 -0.04 7 1 0.07 -0.03 0.01 -0.03 0.02 0.00 0.01 -0.04 0.00 8 1 -0.06 0.00 0.14 0.13 -0.31 0.59 0.00 0.06 0.01 9 1 0.52 -0.41 0.08 -0.12 0.10 0.03 0.17 -0.11 0.01 10 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.52 -0.41 -0.08 -0.12 0.10 -0.03 0.17 -0.11 -0.02 13 1 -0.06 0.00 -0.14 0.13 -0.31 -0.59 0.00 0.06 -0.01 14 1 0.07 -0.03 -0.01 -0.03 0.02 0.00 0.01 -0.04 0.00 15 1 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 -0.03 -0.01 16 1 0.00 -0.01 0.00 0.02 -0.01 0.05 -0.01 -0.03 0.01 17 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.37 -0.35 0.00 18 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.53 0.13 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.55 0.00 34 35 36 A A A Frequencies -- 1234.3102 1296.5121 1325.8138 Red. masses -- 1.4288 1.4061 1.3854 Frc consts -- 1.2826 1.3926 1.4348 IR Inten -- 0.8259 7.0909 12.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.02 0.05 -0.01 0.02 0.03 2 6 -0.02 -0.01 0.04 0.08 -0.05 -0.04 -0.01 -0.02 0.05 3 6 0.07 -0.02 -0.10 -0.02 0.01 0.06 0.08 -0.03 -0.07 4 6 -0.07 0.02 -0.10 0.02 -0.01 0.06 0.08 -0.03 0.07 5 6 0.02 0.01 0.04 -0.08 0.05 -0.04 -0.01 -0.02 -0.05 6 6 0.00 0.00 0.02 0.00 0.02 0.05 -0.01 0.02 -0.03 7 1 0.16 -0.07 0.03 -0.34 0.15 -0.01 -0.35 0.17 0.01 8 1 -0.01 0.00 0.02 -0.10 0.23 -0.39 -0.02 0.02 0.03 9 1 -0.50 0.44 0.03 -0.15 0.17 -0.03 -0.16 0.12 0.04 10 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.01 -0.01 0.03 11 6 0.01 0.00 0.04 0.00 0.00 -0.01 0.01 -0.01 -0.03 12 1 0.50 -0.44 0.03 0.15 -0.17 -0.03 -0.16 0.12 -0.04 13 1 0.01 0.00 0.02 0.10 -0.23 -0.39 -0.02 0.02 -0.03 14 1 -0.16 0.07 0.03 0.34 -0.15 -0.01 -0.35 0.17 -0.01 15 1 0.04 -0.02 -0.09 0.10 -0.04 -0.26 -0.17 0.08 0.50 16 1 -0.04 0.02 -0.09 -0.10 0.04 -0.26 -0.17 0.08 -0.50 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1338.3039 1356.8517 1417.3844 Red. masses -- 1.3171 2.1614 5.8115 Frc consts -- 1.3899 2.3445 6.8788 IR Inten -- 4.9474 49.2065 31.0452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.00 0.00 -0.04 -0.12 0.22 -0.07 2 6 -0.05 0.03 0.03 0.04 -0.01 -0.04 0.26 -0.24 0.14 3 6 0.06 -0.03 -0.02 -0.08 0.03 0.18 -0.04 0.01 0.02 4 6 -0.06 0.03 -0.02 -0.08 0.03 -0.18 -0.04 0.01 -0.02 5 6 0.05 -0.03 0.03 0.04 -0.01 0.04 0.26 -0.24 -0.14 6 6 0.01 -0.03 -0.04 0.00 0.00 0.04 -0.12 0.22 0.07 7 1 -0.38 0.17 0.03 -0.47 0.20 0.03 0.12 -0.07 -0.02 8 1 0.05 -0.12 0.21 -0.01 0.02 -0.07 -0.25 0.22 -0.22 9 1 0.10 -0.09 0.03 0.27 -0.21 -0.02 -0.24 0.13 0.11 10 6 0.04 -0.02 0.04 0.07 -0.03 0.01 -0.05 0.03 -0.02 11 6 -0.04 0.02 0.04 0.07 -0.03 -0.01 -0.05 0.03 0.02 12 1 -0.10 0.09 0.03 0.27 -0.21 0.02 -0.24 0.13 -0.11 13 1 -0.05 0.12 0.21 -0.01 0.02 0.07 -0.25 0.22 0.22 14 1 0.38 -0.17 0.03 -0.47 0.20 -0.03 0.12 -0.07 0.02 15 1 0.14 -0.06 -0.46 -0.05 0.03 0.25 0.00 0.00 -0.14 16 1 -0.14 0.06 -0.46 -0.05 0.03 -0.25 0.00 0.00 0.14 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1443.2798 1568.7604 1775.2527 Red. masses -- 5.5180 8.4530 9.8097 Frc consts -- 6.7723 12.2567 18.2150 IR Inten -- 44.1769 0.1532 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.41 -0.18 0.32 -0.18 0.00 0.00 0.00 2 6 0.05 -0.07 -0.11 0.23 -0.30 0.15 -0.05 0.03 -0.01 3 6 -0.04 0.03 0.09 -0.02 0.01 0.03 0.39 -0.18 0.24 4 6 -0.04 0.03 -0.09 0.02 -0.01 0.03 -0.39 0.18 0.24 5 6 0.05 -0.07 0.11 -0.23 0.30 0.15 0.05 -0.03 -0.01 6 6 0.00 -0.03 -0.41 0.18 -0.32 -0.18 0.00 0.00 0.00 7 1 -0.02 0.03 0.00 0.03 -0.01 -0.02 0.03 -0.01 -0.22 8 1 -0.06 0.28 -0.15 -0.03 -0.07 0.34 0.00 0.01 0.01 9 1 -0.23 0.36 -0.02 -0.10 0.05 0.14 0.07 -0.03 -0.01 10 6 0.00 0.00 -0.02 -0.05 0.02 -0.03 -0.30 0.14 -0.22 11 6 0.00 0.00 0.02 0.05 -0.02 -0.03 0.30 -0.14 -0.22 12 1 -0.23 0.36 0.02 0.10 -0.05 0.14 -0.07 0.03 -0.01 13 1 -0.06 0.28 0.15 0.03 0.07 0.34 0.00 -0.01 0.01 14 1 -0.02 0.03 0.00 -0.03 0.01 -0.02 -0.03 0.01 -0.22 15 1 0.02 -0.02 -0.07 0.03 0.00 0.05 0.18 -0.09 0.08 16 1 0.02 -0.02 0.07 -0.03 0.00 0.05 -0.18 0.09 0.08 17 16 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1778.9780 2724.7769 2726.7826 Red. masses -- 9.9997 1.0939 1.0953 Frc consts -- 18.6458 4.7853 4.7985 IR Inten -- 0.9541 34.0191 44.2598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.35 -0.16 0.33 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.35 -0.16 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.01 -0.20 0.02 -0.01 0.46 0.02 -0.01 0.48 8 1 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 9 1 0.07 -0.05 0.03 0.02 0.02 -0.11 0.01 0.02 -0.09 10 6 -0.28 0.13 -0.22 0.03 -0.02 -0.05 0.03 -0.02 -0.05 11 6 -0.28 0.13 0.22 -0.03 0.02 -0.05 0.03 -0.02 0.05 12 1 0.07 -0.05 -0.03 -0.02 -0.02 -0.11 0.01 0.02 0.09 13 1 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 14 1 -0.03 0.01 0.20 -0.02 0.01 0.46 0.02 -0.01 -0.48 15 1 -0.16 0.08 -0.08 0.45 -0.21 0.16 -0.44 0.20 -0.16 16 1 -0.17 0.08 0.08 -0.45 0.20 0.16 -0.44 0.20 0.16 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.5597 2743.1501 2751.8418 Red. masses -- 1.0718 1.0715 1.0712 Frc consts -- 4.7392 4.7506 4.7792 IR Inten -- 164.5087 16.7820 122.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.03 0.03 0.03 2 6 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.05 0.01 0.01 0.05 0.00 0.00 0.02 6 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.03 -0.03 0.03 7 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.01 8 1 0.12 -0.15 -0.12 0.13 -0.16 -0.12 0.36 -0.45 -0.34 9 1 -0.11 -0.12 0.64 -0.11 -0.12 0.64 0.04 0.04 -0.22 10 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 12 1 0.11 0.12 0.64 -0.11 -0.12 -0.64 -0.04 -0.04 -0.22 13 1 -0.12 0.15 -0.12 0.13 -0.16 0.12 -0.36 0.45 -0.34 14 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 15 1 0.08 -0.04 0.03 -0.07 0.03 -0.03 -0.03 0.01 -0.01 16 1 -0.08 0.04 0.03 -0.07 0.03 0.03 0.03 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2762.3917 2780.6642 2788.4341 Red. masses -- 1.0788 1.0548 1.0545 Frc consts -- 4.8501 4.8054 4.8307 IR Inten -- 228.5385 238.7453 134.9751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.04 -0.01 0.00 0.52 -0.01 0.00 0.51 8 1 -0.35 0.45 0.34 -0.01 0.01 0.01 -0.03 0.04 0.03 9 1 -0.04 -0.04 0.22 0.00 0.00 0.02 -0.01 -0.01 0.05 10 6 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.03 0.02 -0.03 11 6 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.03 0.02 0.03 12 1 -0.04 -0.04 -0.22 0.00 0.00 0.02 -0.01 -0.01 -0.05 13 1 -0.35 0.45 -0.34 0.01 -0.01 0.01 -0.03 0.04 -0.03 14 1 0.00 0.00 0.04 0.01 0.00 0.52 -0.01 0.00 -0.51 15 1 -0.05 0.02 -0.02 -0.40 0.18 -0.18 0.40 -0.19 0.18 16 1 -0.05 0.02 0.02 0.40 -0.18 -0.18 0.40 -0.19 -0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1239.629851804.898121952.91964 X 0.99710 -0.07611 -0.00001 Y 0.07611 0.99710 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06987 0.04799 0.04435 Rotational constants (GHZ): 1.45587 0.99991 0.92412 1 imaginary frequencies ignored. Zero-point vibrational energy 344227.4 (Joules/Mol) 82.27231 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.14 129.53 171.49 237.68 280.77 (Kelvin) 377.05 403.05 456.35 480.24 574.37 629.18 651.83 720.68 780.81 853.43 880.81 1019.17 1134.95 1176.78 1219.48 1330.03 1338.13 1355.55 1385.89 1414.89 1439.22 1481.25 1490.98 1639.36 1644.80 1681.04 1731.42 1775.89 1865.39 1907.55 1925.52 1952.20 2039.30 2076.56 2257.09 2554.19 2559.55 3920.34 3923.23 3941.61 3946.78 3959.28 3974.46 4000.75 4011.93 Zero-point correction= 0.131109 (Hartree/Particle) Thermal correction to Energy= 0.141459 Thermal correction to Enthalpy= 0.142403 Thermal correction to Gibbs Free Energy= 0.095243 Sum of electronic and zero-point Energies= 0.148871 Sum of electronic and thermal Energies= 0.159221 Sum of electronic and thermal Enthalpies= 0.160165 Sum of electronic and thermal Free Energies= 0.113006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.767 38.807 99.256 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.859 Vibrational 86.989 32.846 28.132 Vibration 1 0.598 1.969 4.165 Vibration 2 0.602 1.956 3.659 Vibration 3 0.609 1.933 3.113 Vibration 4 0.624 1.885 2.489 Vibration 5 0.636 1.847 2.178 Vibration 6 0.669 1.742 1.648 Vibration 7 0.680 1.710 1.533 Vibration 8 0.704 1.641 1.325 Vibration 9 0.715 1.608 1.242 Vibration 10 0.765 1.472 0.966 Vibration 11 0.798 1.389 0.835 Vibration 12 0.812 1.354 0.787 Vibration 13 0.856 1.248 0.656 Vibration 14 0.898 1.156 0.560 Vibration 15 0.951 1.046 0.462 Vibration 16 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.155294D-43 -43.808845 -100.873593 Total V=0 0.314129D+17 16.497108 37.985995 Vib (Bot) 0.242426D-57 -57.615420 -132.664407 Vib (Bot) 1 0.296335D+01 0.471783 1.086320 Vib (Bot) 2 0.228374D+01 0.358647 0.825815 Vib (Bot) 3 0.171486D+01 0.234230 0.539334 Vib (Bot) 4 0.122183D+01 0.087010 0.200347 Vib (Bot) 5 0.102365D+01 0.010150 0.023371 Vib (Bot) 6 0.740399D+00 -0.130534 -0.300566 Vib (Bot) 7 0.686272D+00 -0.163503 -0.376481 Vib (Bot) 8 0.593660D+00 -0.226462 -0.521449 Vib (Bot) 9 0.558478D+00 -0.252994 -0.582541 Vib (Bot) 10 0.446734D+00 -0.349951 -0.805792 Vib (Bot) 11 0.396162D+00 -0.402127 -0.925931 Vib (Bot) 12 0.377582D+00 -0.422989 -0.973967 Vib (Bot) 13 0.327853D+00 -0.484320 -1.115189 Vib (Bot) 14 0.291197D+00 -0.535813 -1.233755 Vib (Bot) 15 0.253501D+00 -0.596020 -1.372387 Vib (Bot) 16 0.240844D+00 -0.618264 -1.423606 Vib (V=0) 0.490380D+03 2.690533 6.195181 Vib (V=0) 1 0.350523D+01 0.544717 1.254258 Vib (V=0) 2 0.283784D+01 0.452987 1.043042 Vib (V=0) 3 0.228627D+01 0.359128 0.826922 Vib (V=0) 4 0.182017D+01 0.260113 0.598932 Vib (V=0) 5 0.163923D+01 0.214641 0.494228 Vib (V=0) 6 0.139342D+01 0.144080 0.331758 Vib (V=0) 7 0.134910D+01 0.130044 0.299437 Vib (V=0) 8 0.127616D+01 0.105907 0.243859 Vib (V=0) 9 0.124960D+01 0.096770 0.222822 Vib (V=0) 10 0.117050D+01 0.068372 0.157432 Vib (V=0) 11 0.113792D+01 0.056113 0.129204 Vib (V=0) 12 0.112655D+01 0.051751 0.119162 Vib (V=0) 13 0.109790D+01 0.040564 0.093402 Vib (V=0) 14 0.107862D+01 0.032867 0.075678 Vib (V=0) 15 0.106059D+01 0.025548 0.058827 Vib (V=0) 16 0.105498D+01 0.023245 0.053524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.748275D+06 5.874061 13.525525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007729 0.000025789 -0.000009475 2 6 0.000006431 -0.000017354 0.000010799 3 6 -0.000001251 -0.000001229 -0.000002363 4 6 -0.000003876 -0.000000277 0.000001890 5 6 0.000010839 -0.000013174 -0.000011036 6 6 -0.000005968 0.000018103 0.000009125 7 1 0.000000055 -0.000000187 0.000000038 8 1 -0.000002952 -0.000000986 -0.000000869 9 1 0.000001592 0.000001077 0.000001512 10 6 -0.000000868 -0.000001795 0.000000735 11 6 0.000000383 -0.000000991 -0.000000040 12 1 0.000001360 -0.000000584 0.000000249 13 1 -0.000003709 -0.000000889 0.000000632 14 1 -0.000000187 -0.000000196 0.000000218 15 1 -0.000000125 0.000000050 -0.000000255 16 1 0.000000312 0.000000307 -0.000000048 17 16 0.000008044 -0.000005237 -0.000004227 18 8 0.000001692 0.000000770 0.000004501 19 8 -0.000004043 -0.000003197 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025789 RMS 0.000006438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025839 RMS 0.000003613 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 --- -0.05049 0.00252 0.00614 0.01060 0.01143 Eigenvalues --- 0.01324 0.01535 0.01748 0.01785 0.01889 Eigenvalues --- 0.01947 0.02149 0.02324 0.02529 0.02953 Eigenvalues --- 0.04211 0.04364 0.04451 0.04474 0.05169 Eigenvalues --- 0.06065 0.07645 0.08481 0.08565 0.09365 Eigenvalues --- 0.10084 0.10168 0.10662 0.10670 0.11172 Eigenvalues --- 0.14027 0.14193 0.15968 0.25762 0.26230 Eigenvalues --- 0.26634 0.26838 0.26903 0.27368 0.27939 Eigenvalues --- 0.28042 0.32935 0.33706 0.35943 0.40342 Eigenvalues --- 0.46379 0.48860 0.52010 0.56294 0.76218 Eigenvalues --- 0.76805 Eigenvectors required to have negative eigenvalues: R6 R13 D44 D1 D11 1 -0.54910 -0.54910 -0.17878 0.17878 -0.17276 D34 D4 D45 R2 R11 1 0.17275 0.16017 -0.16017 -0.13647 0.13053 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011263 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63872 0.00003 0.00000 0.00005 0.00005 2.63878 R2 2.66600 0.00000 0.00000 -0.00002 -0.00002 2.66598 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.80545 0.00000 0.00000 -0.00001 -0.00001 2.80544 R5 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R6 4.29861 0.00000 0.00000 0.00003 0.00003 4.29864 R7 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R8 2.52925 0.00000 0.00000 0.00000 0.00000 2.52926 R9 2.80545 0.00000 0.00000 0.00000 0.00000 2.80544 R10 2.52925 0.00000 0.00000 0.00000 0.00000 2.52926 R11 2.63873 0.00002 0.00000 0.00004 0.00004 2.63878 R12 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R13 4.29868 0.00000 0.00000 -0.00004 -0.00004 4.29864 R14 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R15 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R16 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.70690 0.00000 0.00000 0.00000 0.00000 2.70690 R20 2.69856 0.00000 0.00000 0.00001 0.00001 2.69856 A1 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A2 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12248 A3 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A4 2.07576 0.00000 0.00000 0.00003 0.00003 2.07579 A5 2.10026 0.00000 0.00000 -0.00003 -0.00003 2.10023 A6 1.58371 0.00000 0.00000 0.00001 0.00001 1.58372 A7 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A8 1.51873 -0.00001 0.00000 -0.00007 -0.00007 1.51866 A9 1.95358 0.00000 0.00000 0.00006 0.00006 1.95364 A10 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A11 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A12 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A13 1.97755 0.00000 0.00000 0.00001 0.00001 1.97756 A14 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A15 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A16 2.07578 0.00000 0.00000 0.00001 0.00001 2.07579 A17 2.03792 0.00000 0.00000 -0.00001 -0.00001 2.03791 A18 1.51869 0.00000 0.00000 -0.00003 -0.00003 1.51866 A19 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A20 1.58370 0.00000 0.00000 0.00002 0.00002 1.58372 A21 1.95363 0.00000 0.00000 0.00001 0.00001 1.95364 A22 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A23 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A24 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A25 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A26 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A27 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A28 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A29 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25106 0.00000 0.00000 0.00001 0.00001 1.25107 A32 1.92108 0.00000 0.00000 -0.00024 -0.00024 1.92084 A33 2.00341 0.00000 0.00000 0.00024 0.00024 2.00366 A34 1.92075 0.00000 0.00000 0.00009 0.00009 1.92084 A35 2.00369 0.00000 0.00000 -0.00003 -0.00003 2.00366 A36 2.16097 0.00000 0.00000 -0.00004 -0.00004 2.16092 D1 0.67072 0.00000 0.00000 -0.00003 -0.00003 0.67070 D2 -2.87450 0.00000 0.00000 -0.00003 -0.00003 -2.87453 D3 -0.84772 0.00000 0.00000 0.00004 0.00004 -0.84767 D4 -2.65892 0.00000 0.00000 -0.00011 -0.00011 -2.65902 D5 0.07904 0.00000 0.00000 -0.00011 -0.00011 0.07893 D6 2.10583 0.00000 0.00000 -0.00004 -0.00004 2.10579 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.95512 0.00000 0.00000 -0.00009 -0.00009 2.95503 D9 -2.95508 0.00000 0.00000 0.00005 0.00005 -2.95503 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.64960 0.00000 0.00000 0.00009 0.00009 -0.64952 D12 2.48580 0.00000 0.00000 0.00015 0.00015 2.48595 D13 2.88141 0.00000 0.00000 0.00010 0.00010 2.88151 D14 -0.26636 0.00000 0.00000 0.00016 0.00016 -0.26620 D15 0.90716 0.00000 0.00000 0.00006 0.00006 0.90722 D16 -2.24062 0.00000 0.00000 0.00013 0.00013 -2.24050 D17 0.97295 0.00000 0.00000 -0.00002 -0.00002 0.97293 D18 -0.86454 0.00000 0.00000 -0.00018 -0.00018 -0.86471 D19 2.88413 0.00000 0.00000 -0.00010 -0.00010 2.88403 D20 -1.10284 0.00000 0.00000 -0.00005 -0.00005 -1.10288 D21 -2.94033 0.00000 0.00000 -0.00021 -0.00021 -2.94053 D22 0.80833 0.00000 0.00000 -0.00013 -0.00013 0.80821 D23 3.12578 0.00000 0.00000 -0.00003 -0.00003 3.12575 D24 1.28829 0.00000 0.00000 -0.00019 -0.00019 1.28810 D25 -1.24623 0.00000 0.00000 -0.00011 -0.00011 -1.24634 D26 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D27 3.13533 0.00000 0.00000 -0.00005 -0.00005 3.13529 D28 -3.13514 0.00000 0.00000 -0.00015 -0.00015 -3.13529 D29 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D30 0.00765 0.00000 0.00000 -0.00004 -0.00004 0.00761 D31 -3.13316 0.00000 0.00000 -0.00003 -0.00003 -3.13318 D32 -3.14084 0.00000 0.00000 0.00003 0.00003 -3.14082 D33 0.00153 0.00000 0.00000 0.00004 0.00004 0.00157 D34 0.64949 0.00000 0.00000 0.00003 0.00003 0.64952 D35 -2.88154 0.00000 0.00000 0.00003 0.00003 -2.88151 D36 -0.90724 0.00000 0.00000 0.00003 0.00003 -0.90722 D37 -2.48595 0.00000 0.00000 -0.00001 -0.00001 -2.48595 D38 0.26621 0.00000 0.00000 -0.00001 -0.00001 0.26620 D39 2.24051 0.00000 0.00000 -0.00001 -0.00001 2.24050 D40 3.14084 0.00000 0.00000 -0.00003 -0.00003 3.14082 D41 -0.00155 0.00000 0.00000 -0.00003 -0.00003 -0.00158 D42 -0.00763 0.00000 0.00000 0.00002 0.00002 -0.00761 D43 3.13317 0.00000 0.00000 0.00001 0.00001 3.13318 D44 -0.67073 0.00000 0.00000 0.00003 0.00003 -0.67070 D45 2.65892 0.00000 0.00000 0.00010 0.00010 2.65902 D46 2.87450 0.00000 0.00000 0.00004 0.00004 2.87453 D47 -0.07903 0.00000 0.00000 0.00010 0.00010 -0.07893 D48 0.84766 0.00000 0.00000 0.00002 0.00002 0.84767 D49 -2.10587 0.00000 0.00000 0.00008 0.00008 -2.10579 D50 1.10287 0.00000 0.00000 0.00001 0.00001 1.10288 D51 2.94081 0.00000 0.00000 -0.00027 -0.00027 2.94053 D52 -0.80794 0.00000 0.00000 -0.00027 -0.00027 -0.80821 D53 -0.97294 0.00000 0.00000 0.00001 0.00001 -0.97293 D54 0.86499 0.00000 0.00000 -0.00028 -0.00028 0.86471 D55 -2.88375 0.00000 0.00000 -0.00027 -0.00027 -2.88403 D56 -3.12575 0.00000 0.00000 -0.00001 -0.00001 -3.12575 D57 -1.28781 0.00000 0.00000 -0.00029 -0.00029 -1.28810 D58 1.24663 0.00000 0.00000 -0.00029 -0.00029 1.24634 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-5.666995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4108 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4846 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2747 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3384 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4846 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3384 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(5,17) 2.2748 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0802 -DE/DX = 0.0 ! ! R16 R(10,16) 1.081 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0802 -DE/DX = 0.0 ! ! R18 R(11,15) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4324 -DE/DX = 0.0 ! ! R20 R(17,19) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6598 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6101 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.8305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9326 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.3361 -DE/DX = 0.0 ! ! A6 A(1,2,17) 90.7397 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.7638 -DE/DX = 0.0 ! ! A8 A(3,2,17) 87.0169 -DE/DX = 0.0 ! ! A9 A(9,2,17) 111.9319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3056 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0638 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.6296 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3052 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.6297 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.064 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9336 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.7642 -DE/DX = 0.0 ! ! A18 A(4,5,17) 87.0145 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.3345 -DE/DX = 0.0 ! ! A20 A(6,5,17) 90.7393 -DE/DX = 0.0 ! ! A21 A(12,5,17) 111.935 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.6599 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.8307 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.6097 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5335 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4 -DE/DX = 0.0 ! ! A27 A(7,10,16) 113.0665 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5337 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.3999 -DE/DX = 0.0 ! ! A30 A(14,11,15) 113.0664 -DE/DX = 0.0 ! ! A31 A(2,17,5) 71.6806 -DE/DX = 0.0 ! ! A32 A(2,17,18) 110.07 -DE/DX = 0.0 ! ! A33 A(2,17,19) 114.7872 -DE/DX = 0.0 ! ! A34 A(5,17,18) 110.0509 -DE/DX = 0.0 ! ! A35 A(5,17,19) 114.8031 -DE/DX = 0.0 ! ! A36 A(18,17,19) 123.8143 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 38.4296 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -164.6968 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -48.5706 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -152.3447 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 4.5288 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 120.6551 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 169.316 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -169.3135 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -37.2196 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 142.426 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.0928 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.2616 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 51.9762 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -128.3782 -DE/DX = 0.0 ! ! D17 D(1,2,17,5) 55.7461 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -49.5342 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 165.2483 -DE/DX = 0.0 ! ! D20 D(3,2,17,5) -63.188 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) -168.4684 -DE/DX = 0.0 ! ! D22 D(3,2,17,19) 46.3141 -DE/DX = 0.0 ! ! D23 D(9,2,17,5) 179.0939 -DE/DX = 0.0 ! ! D24 D(9,2,17,18) 73.8136 -DE/DX = 0.0 ! ! D25 D(9,2,17,19) -71.4039 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 0.0048 -DE/DX = 0.0 ! ! D27 D(2,3,4,11) 179.6413 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -179.6302 -DE/DX = 0.0 ! ! D29 D(10,3,4,11) 0.0063 -DE/DX = 0.0 ! ! D30 D(2,3,10,7) 0.4386 -DE/DX = 0.0 ! ! D31 D(2,3,10,16) -179.5166 -DE/DX = 0.0 ! ! D32 D(4,3,10,7) -179.957 -DE/DX = 0.0 ! ! D33 D(4,3,10,16) 0.0879 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 37.2128 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -165.1002 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -51.9812 -DE/DX = 0.0 ! ! D37 D(11,4,5,6) -142.4343 -DE/DX = 0.0 ! ! D38 D(11,4,5,12) 15.2527 -DE/DX = 0.0 ! ! D39 D(11,4,5,17) 128.3717 -DE/DX = 0.0 ! ! D40 D(3,4,11,14) 179.957 -DE/DX = 0.0 ! ! D41 D(3,4,11,15) -0.0887 -DE/DX = 0.0 ! ! D42 D(5,4,11,14) -0.4369 -DE/DX = 0.0 ! ! D43 D(5,4,11,15) 179.5174 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -38.4301 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 152.3451 -DE/DX = 0.0 ! ! D46 D(12,5,6,1) 164.6965 -DE/DX = 0.0 ! ! D47 D(12,5,6,13) -4.5283 -DE/DX = 0.0 ! ! D48 D(17,5,6,1) 48.5673 -DE/DX = 0.0 ! ! D49 D(17,5,6,13) -120.6575 -DE/DX = 0.0 ! ! D50 D(4,5,17,2) 63.1899 -DE/DX = 0.0 ! ! D51 D(4,5,17,18) 168.4957 -DE/DX = 0.0 ! ! D52 D(4,5,17,19) -46.2915 -DE/DX = 0.0 ! ! D53 D(6,5,17,2) -55.7454 -DE/DX = 0.0 ! ! D54 D(6,5,17,18) 49.5605 -DE/DX = 0.0 ! ! D55 D(6,5,17,19) -165.2268 -DE/DX = 0.0 ! ! D56 D(12,5,17,2) -179.0921 -DE/DX = 0.0 ! ! D57 D(12,5,17,18) -73.7863 -DE/DX = 0.0 ! ! D58 D(12,5,17,19) 71.4265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|XL6813|27-Jan-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.5360990646,1.3225297352,-0.0155333794|C,- 1.926167188,0.2226876282,0.5912021966|C,-0.6825299111,-0.3278276514,-0 .0040146984|C,-0.6790378768,-0.2989745392,-1.4928888286|C,-1.919874142 2,0.27440468,-2.0721423639|C,-2.5327502145,1.3499302352,-1.4260472783| H,0.3002919248,-0.8031765152,1.8300242728|H,-3.1376169214,2.0263149572 ,0.5538487993|H,-2.1036584612,0.0064246883,1.6453914463|C,0.3219794192 ,-0.7900288344,0.7501127547|C,0.3289881552,-0.7318125251,-2.2596440884 |H,-2.0923694467,0.0992901747,-3.1347678073|H,-3.1316124544,2.07535897 53,-1.9705181413|H,0.3123680066,-0.7031074497,-3.3393438554|H,1.244579 ,-1.1457951934,-1.8610030102|H,1.2395061972,-1.188249769,0.3400324407| S,-3.0659293326,-1.1982608224,-0.7712302763|O,-4.4601161711,-0.8694884 036,-0.768515873|O,-2.5647616385,-2.5352199106,-0.7956909499||Version= EM64W-G09RevD.01|State=1-A|HF=0.0177622|RMSD=2.189e-009|RMSF=6.438e-00 6|ZeroPoint=0.1311093|Thermal=0.141459|Dipole=0.7942544,0.7336947,0.01 62797|DipoleDeriv=-0.1419037,0.1704453,-0.0451878,-0.1658734,-0.423251 3,-0.1215599,0.3073246,0.3293229,-0.1090378,-0.1012619,0.0513556,0.115 881,0.2872969,0.1902459,0.1538236,0.1735657,0.1608748,-0.3694045,0.124 331,-0.0600613,-0.0691436,-0.0948502,0.0159132,-0.0282212,-0.2908797,0 .0410913,-0.0330257,0.1227507,-0.0624977,0.0674704,-0.1062611,0.016376 9,0.0296837,0.2877231,-0.0394985,-0.0317826,-0.1001295,0.0564632,-0.11 24129,0.2943778,0.201436,-0.1303677,-0.1609136,-0.1383612,-0.3820675,- 0.14057,0.1701373,0.0516098,-0.154315,-0.4145916,0.1089828,-0.3136724, -0.3403762,-0.1186281,0.1330038,0.016023,0.0008858,0.0127166,0.1566348 ,-0.0105307,0.1016861,-0.0320815,0.3541342,0.1543721,-0.1073579,-0.066 7424,-0.0633902,0.240221,0.0708144,-0.0650471,0.1256617,0.1450437,0.09 10534,0.0308246,-0.082641,0.0238323,0.1137669,-0.0802459,-0.0045738,0. 0279498,0.3057874,-0.4894614,0.0115598,-0.1023526,0.008088,-0.3734436, 0.0224584,-0.0010661,0.0124307,-0.4123645,-0.4899687,0.0076513,0.10236 1,0.0081907,-0.3721758,-0.0209108,0.0010409,-0.0108444,-0.4131901,0.09 06457,0.027766,0.0827648,0.0232944,0.1120311,0.0728113,0.0044582,-0.03 53524,0.30795,0.1537575,-0.1092706,0.0625964,-0.065542,0.2477177,-0.06 71359,0.062602,-0.1222008,0.1381524,0.133491,0.0159399,-0.0013014,0.01 66379,0.1552777,0.0029051,-0.1021561,0.0244709,0.3550101,0.2840817,-0. 0307407,-0.1102946,-0.0205377,0.1889284,0.028002,0.0517365,-0.0114505, 0.041543,0.2838125,-0.0350659,0.1101581,-0.0184067,0.1893412,-0.022354 7,-0.051356,0.0170103,0.0413945,1.9686678,-0.2364766,-0.0032241,0.3003 481,1.7714554,0.0066422,0.0071842,0.0051972,1.4627017,-1.5002276,-0.21 41802,-0.0062348,-0.0174848,-0.5815855,0.001664,-0.0025619,0.001173,-0 .6690127,-0.5764052,0.2973791,0.0058058,-0.2682279,-1.4342979,-0.01646 17,-0.0051065,-0.014991,-0.6131665|Polar=110.2951033,-19.4046387,98.31 28842,-0.3690172,-0.2598651,109.2766541|HyperPolar=197.6731876,103.987 1422,63.5130986,-3.0584477,2.5675643,1.7496481,-1.1450243,-18.7603802, 31.4672371,1.7371286|PG=C01 [X(C8H8O2S1)]|NImag=1||0.29613724,-0.21759 604,0.49188632,-0.02016982,-0.01397809,0.59658646,-0.12985384,0.138179 08,-0.06226874,0.40632578,0.09745687,-0.22565172,0.02049138,-0.2549114 8,0.33065764,-0.07400401,0.14725543,-0.14143348,-0.03859863,-0.1734606 4,0.52055143,-0.02496400,0.02283055,-0.00020435,-0.17273987,0.06759123 ,0.07954554,0.68901009,0.03464923,-0.02918596,0.01114197,0.05009479,-0 .06627666,-0.02856180,-0.24497654,0.26752519,-0.00192675,-0.00436558,0 .01607672,0.06757234,-0.01974857,-0.09115460,0.16292166,-0.08484179,0. 65535012,-0.00291724,-0.00037435,0.00386669,-0.00295957,0.01027509,0.0 2683416,-0.05406284,-0.00234148,-0.00631777,0.69053629,0.00462218,-0.0 0760613,0.01000891,0.00363834,0.01422408,-0.01059712,-0.00261941,-0.06 827775,0.00722997,-0.23888244,0.26162156,0.00090907,0.00214247,-0.0066 8548,0.02032078,-0.01252502,-0.03125978,0.00703947,-0.00104353,-0.2281 1672,-0.17213837,0.06848853,0.65972351,0.00549518,0.00748017,0.0145551 7,-0.01019565,-0.00974193,-0.00497329,-0.00274044,0.00436823,-0.020034 28,-0.17205297,0.05255344,-0.06596321,0.40600991,-0.02243350,0.0389782 5,-0.12107147,-0.00988451,-0.08930806,-0.01182829,0.01124175,0.0132561 5,0.01430686,0.07054827,-0.06820183,0.02098303,-0.25699688,0.31752982, 0.01921237,-0.03105406,-0.03936076,0.00461622,0.00889986,-0.01511851,- 0.02628414,0.01234961,-0.03051394,-0.07724999,0.02971359,-0.08991694,0 .02808763,0.16434516,0.53399027,-0.07642240,0.01549053,-0.03703707,0.0 0565340,-0.02225362,-0.01988110,-0.00289550,0.00470048,-0.00070986,-0. 02497652,0.03460924,0.00307809,-0.13051283,0.09460313,0.07779508,0.295 98432,0.01375429,-0.07801583,0.06039654,0.00788389,0.03295718,0.033902 85,-0.00021319,-0.00713323,-0.00216026,0.02279167,-0.02886247,0.002727 16,0.13634375,-0.21903721,-0.14962924,-0.21823138,0.49099953,0.0386308 0,-0.05201345,-0.29190035,-0.01405245,0.12377928,-0.03350339,-0.003858 96,-0.01000156,-0.00717920,0.00089600,-0.01272677,0.01576569,0.0676570 2,-0.02306128,-0.14738125,0.01027962,0.00883184,0.59761918,0.00023968, -0.00023330,0.00028363,-0.00130992,-0.00071714,-0.00055010,-0.00278492 ,0.00468398,-0.02789961,-0.00002477,0.00374990,-0.00032883,-0.00024611 ,0.00011408,-0.00040029,0.00003745,-0.00020471,-0.00026903,0.04187223, 0.00050138,-0.00076934,0.00090626,-0.00135914,-0.00210981,0.00050696,0 .00481325,0.00421022,0.01233950,0.00378610,0.00664420,0.00092277,-0.00 031377,0.00035332,-0.00004341,0.00024099,-0.00047366,-0.00086012,-0.00 899439,0.02553203,0.00032858,-0.00003347,-0.00044422,-0.00074661,-0.00 019252,-0.00030927,-0.01298398,0.00676476,-0.03025330,-0.00134225,0.00 079223,-0.00110728,0.00012742,-0.00017118,0.00000820,-0.00000598,0.000 14770,0.00018422,0.00295748,-0.00654265,0.27176173,-0.09263134,0.05935 547,0.06118636,-0.00920970,0.02752160,0.00309184,0.00175960,0.00296429 ,0.00118134,-0.00023119,-0.00080055,0.00011080,0.00289528,0.00601352,- 0.00055537,0.00306800,0.00284796,0.00252266,0.00002605,0.00014417,-0.0 0002267,0.09796732,0.06455417,-0.11719903,-0.05907164,0.02307995,-0.01 997360,-0.00591967,0.00180216,-0.00009445,0.00175140,-0.00004365,-0.00 043002,0.00019108,0.00216652,0.00430981,0.00046403,0.00322133,0.000803 26,-0.01094815,0.00001785,0.00005180,0.00010954,-0.09216330,0.13667224 ,0.05510523,-0.06291283,-0.08417542,-0.00511931,0.00634703,0.00654669, 0.00012641,0.00136219,-0.00068266,-0.00003019,0.00004521,0.00004128,-0 .00019488,0.00070856,-0.00289486,0.01699825,-0.01884254,-0.03101162,0. 00003182,0.00006894,0.00018648,-0.06557058,0.07385030,0.11214577,0.003 08627,0.00605232,-0.01071168,-0.03958848,-0.00706592,0.02910233,-0.009 73532,0.00170829,0.02609490,-0.00252630,0.00182361,-0.00017477,0.00059 812,0.00080414,-0.00149187,0.00299172,0.00219909,-0.00083178,-0.000781 06,0.00038224,-0.00006873,-0.00068344,-0.00045425,-0.00068831,0.048749 94,0.00239932,-0.00950524,0.02835294,-0.00698157,-0.04192633,0.0343556 6,0.00502059,0.00426892,-0.00825027,0.00056630,0.00051768,-0.00142326, 0.00072605,0.00111751,-0.00158596,0.00482184,-0.00088414,0.00047321,0. 00042227,0.00018803,0.00003055,-0.00083877,-0.00106511,0.00032314,-0.0 0411603,0.04890850,-0.00406360,0.01683756,-0.02180028,0.02866925,0.034 88561,-0.20700357,0.01590490,-0.00198850,-0.01799024,0.00095415,-0.000 04571,-0.00021807,0.00033551,0.00019372,0.00023936,0.00110110,0.001848 64,-0.00003744,-0.00002278,0.00014127,0.00049656,-0.00072016,0.0001476 8,0.00050992,-0.03970763,-0.04872939,0.25233532,-0.00006217,-0.0011524 7,0.00525080,-0.04996724,0.02681652,-0.00790624,-0.35273836,0.13468056 ,-0.21717440,0.00097605,0.00150514,-0.02529723,-0.00075165,0.00132789, -0.00003408,0.00102091,-0.00083221,-0.00242030,-0.03508633,-0.00297377 ,0.00440043,0.00010777,0.00025374,-0.00045401,-0.00149275,-0.00002505, 0.00014068,0.61265814,-0.00020988,0.00181577,-0.00329743,0.02718225,-0 .00755505,0.00263486,0.13322080,-0.11753723,0.10029126,0.00207437,0.00 406071,0.01205490,0.00101990,-0.00079561,0.00019298,-0.00076754,0.0008 9291,0.00233627,-0.00281286,-0.03978681,0.00204503,-0.00008713,-0.0001 6526,0.00005710,0.00036840,-0.00019716,-0.00002962,-0.21748084,0.22577 640,0.00212625,-0.00056945,0.00041954,-0.00462762,0.00013004,0.0091958 2,-0.21657392,0.10039436,-0.22922633,-0.02174279,0.01028556,-0.0421868 3,-0.00093172,-0.00001782,-0.00304881,0.00004120,0.00010065,-0.0004234 8,0.00740626,0.00069138,-0.22580719,-0.00024275,-0.00029553,0.00001796 ,0.00047449,-0.00027421,-0.00058327,0.17516205,-0.08613178,0.55916115, 0.00101001,-0.00092528,0.00239349,-0.00075693,0.00132525,0.00009632,0. 00075518,0.00056469,0.02553946,-0.35476175,0.12666085,0.22165621,-0.05 002600,0.02650182,0.00866235,-0.00002693,-0.00095054,-0.00529433,-0.00 002164,-0.00014540,-0.00019734,-0.00001738,-0.00018014,-0.00008223,0.0 0024070,0.00010815,-0.00024174,-0.00176279,0.00147383,-0.00302136,0.61 429138,-0.00075478,0.00098587,-0.00228592,0.00098367,-0.00079273,-0.00 010105,0.00127918,0.00485531,-0.01022915,0.12522501,-0.10998566,-0.095 12516,0.02700606,-0.00743285,-0.00315473,-0.00014311,0.00166407,0.0033 4646,-0.00013880,-0.00026173,0.00002356,0.00000778,0.00002795,-0.00000 019,-0.00013658,-0.00013039,0.00002964,0.00134931,0.00032819,0.0014456 1,-0.21094756,0.21968974,-0.00006351,-0.00005036,-0.00050491,0.0009811 4,0.00011188,-0.00304713,0.02200972,-0.00846426,-0.04276023,0.22099933 ,-0.09522095,-0.23475159,0.00540043,-0.00065111,0.00913116,-0.00213558 ,0.00061372,0.00053643,0.00013538,-0.00013725,0.00036063,0.00000709,0. 00011254,0.00012449,0.00076559,-0.00004673,-0.00015826,0.00308783,-0.0 0125893,-0.00432846,-0.18321121,0.07201653,0.56361209,0.00299235,0.002 17385,0.00093056,0.00059254,0.00074599,0.00152367,-0.00252270,0.001815 68,0.00023448,-0.00953769,0.00270906,-0.02596974,-0.03931913,-0.005796 79,-0.02855389,0.00301547,0.00570828,0.01106183,-0.00004332,0.00015890 ,-0.00009660,-0.00020811,-0.00012577,0.00000500,-0.00010142,-0.0001397 8,-0.00031826,0.00024317,-0.00010674,-0.00076839,-0.00148971,0.0003865 0,-0.00046417,0.04837934,0.00486272,-0.00079321,-0.00048047,0.00073103 ,0.00106147,0.00162126,0.00059644,0.00045948,0.00145250,0.00559300,0.0 0383678,0.00912879,-0.00573145,-0.03948720,-0.02786541,0.00236996,-0.0 0777033,-0.02779709,0.00007524,0.00015027,-0.00004226,-0.00010189,0.00 008861,-0.00056493,-0.00015069,-0.00020998,-0.00028401,0.00009845,-0.0 0013109,0.00004838,-0.00002064,-0.00020968,0.00028863,-0.00584925,0.04 543433,-0.00089818,-0.00186782,-0.00012825,-0.00030579,-0.00015757,0.0 0030063,-0.00094264,0.00008062,-0.00016332,-0.01565940,0.00285193,-0.0 1775595,-0.02811850,-0.02839437,-0.20971352,0.00427792,-0.01626687,-0. 02346510,-0.00008974,-0.00004846,-0.00007925,0.00013988,-0.00003676,-0 .00010718,0.00031243,0.00027763,-0.00006318,0.00024764,-0.00002909,-0. 00016004,-0.00014589,0.00004601,-0.00057379,0.03854284,0.04065285,0.25 617938,0.00315944,0.00284845,-0.00225300,0.00289100,0.00598903,0.00081 605,-0.00023062,-0.00079520,-0.00014294,0.00176575,0.00301395,-0.00105 336,-0.00922310,0.02765332,-0.00209463,-0.09208956,0.06139191,-0.05888 842,-0.00000541,-0.00002068,-0.00005379,-0.00044692,-0.00094495,0.0000 7457,-0.00020738,-0.00009911,-0.00014433,-0.00001770,0.00000806,-0.000 00746,0.00010434,-0.00009615,0.00023957,-0.00069001,-0.00086429,0.0006 8141,0.09735938,0.00382104,-0.00040127,0.01215530,0.00215838,0.0043431 4,-0.00017251,-0.00004380,-0.00041991,-0.00020917,0.00181389,0.0000247 8,-0.00171511,0.02283863,-0.01992270,0.00499965,0.06636788,-0.12189652 ,0.05792930,0.00001777,-0.00000792,0.00004681,-0.00094095,0.00026757,- 0.00006655,-0.00012565,0.00006494,0.00004285,-0.00018261,0.00003242,-0 .00011697,0.00023447,-0.00017419,0.00028915,-0.00047966,-0.00104437,-0 .00021049,-0.09428944,0.14238711,-0.01670173,0.02004766,-0.02989826,0. 00030633,-0.00039876,-0.00292432,0.00002724,-0.00006696,0.00003084,-0. 00004435,-0.00132038,-0.00080785,0.00593649,-0.00724530,0.00650874,-0. 05261011,0.06174548,-0.08002051,-0.00000336,-0.00001054,-0.00004555,-0 .00011057,0.00009503,-0.00057986,-0.00001044,0.00057116,-0.00008427,0. 00007452,-0.00000333,0.00012030,0.00046391,-0.00006513,0.00003026,0.00 066454,-0.00038782,0.00049571,0.06189119,-0.07313091,0.10703913,0.0000 3619,-0.00021434,0.00026031,-0.00024735,0.00009777,0.00040309,-0.00003 247,0.00373792,0.00047896,-0.00297709,0.00362626,0.02818895,-0.0013160 7,-0.00073854,0.00051707,0.00024259,-0.00022244,-0.00028937,-0.0000811 9,-0.00024547,-0.00004333,-0.00000569,0.00001784,0.00000424,-0.0000441 9,0.00007148,0.00009274,-0.00002194,-0.00013328,-0.00014228,-0.0350352 0,-0.00254879,-0.00661484,-0.00078143,0.00042148,0.00003315,0.00002610 ,0.00001962,-0.00003183,0.04190476,0.00023663,-0.00050038,0.00083478,- 0.00030877,0.00034466,0.00005472,0.00373553,0.00669737,-0.00060288,0.0 0435938,0.00489637,-0.01096184,-0.00138481,-0.00209429,-0.00058267,0.0 0051797,-0.00073502,-0.00091534,-0.00024701,-0.00052644,0.00002156,-0. 00002282,-0.00000658,0.00001194,0.00015483,0.00014637,0.00005794,-0.00 015353,-0.00026514,0.00011266,-0.00283242,-0.03995887,0.00650261,0.000 38024,0.00019497,-0.00015114,0.00014354,0.00005890,-0.00007319,-0.0088 6200,0.02539848,0.00001455,-0.00017535,0.00021229,-0.00014070,0.000184 92,0.00001834,0.00149315,-0.00047234,-0.00115278,0.01329087,-0.0053878 2,-0.03074725,0.00068826,0.00012001,-0.00031852,-0.00030530,0.00002113 ,-0.00048149,0.00003479,-0.00003170,-0.00029480,0.00005312,-0.00004523 ,-0.00004663,0.00010283,0.00005134,-0.00007448,0.00018977,-0.00004841, 0.00036431,-0.00361778,0.00514963,-0.22568608,0.00007753,-0.00004032,0 .00049000,0.00002748,-0.00011443,0.00017934,-0.00438236,-0.00305022,0. 27186259,-0.00009752,0.00026033,-0.00039354,0.00015127,-0.00025308,-0. 00043292,-0.00130090,-0.00103205,0.00097955,-0.03447506,0.01797570,-0. 00016106,-0.00023745,0.00292511,0.00137708,-0.00044943,0.00045013,0.00 028424,0.00002284,0.00013533,0.00030634,-0.00002173,0.00005708,0.00004 257,-0.00003585,-0.00008994,0.00007077,-0.00050884,0.00011816,0.000267 43,-0.17108336,0.05863702,-0.05969487,0.00013426,-0.00001026,0.0000355 9,-0.00011344,0.00015319,-0.00003708,-0.00151292,0.00467157,-0.0071296 6,0.20841770,-0.00020231,0.00048250,-0.00086468,-0.00000971,-0.0007375 6,0.00011897,-0.00099754,-0.00289194,-0.00045884,0.01812682,-0.0019720 9,-0.00068073,0.00333195,0.00519644,-0.00010771,-0.00099222,0.00100460 ,0.00081473,0.00015596,0.00029113,-0.00011322,0.00006748,0.00002914,-0 .00000234,-0.00005315,-0.00000953,-0.00002926,0.00011989,-0.00016687,- 0.00002818,0.05881601,-0.06799518,0.02715665,0.00004814,-0.00006928,0. 00018860,-0.00030109,-0.00008863,0.00011114,0.00487922,0.00642041,0.00 372397,-0.08412174,0.05918613,-0.00012221,0.00011224,-0.00007384,0.000 00184,0.00003798,-0.00006654,0.00077447,-0.00049186,-0.00020566,0.0145 9338,-0.00610491,0.00677615,0.00118926,-0.00078799,-0.00093710,0.00026 538,-0.00001097,0.00038078,-0.00012486,0.00004505,0.00016698,-0.000015 80,-0.00000484,-0.00001343,-0.00007868,-0.00004774,0.00004577,0.000279 52,-0.00016650,-0.00096500,-0.06198237,0.02785424,-0.06073956,0.000016 30,0.00007437,-0.00009659,-0.00002436,-0.00000141,-0.00007720,-0.01884 830,0.00877405,-0.01429828,0.06417088,-0.02940168,0.07001510,-0.000446 48,0.00046050,-0.00026997,-0.00022715,0.00297184,-0.00125957,-0.034413 18,0.01792812,0.00066315,-0.00129217,-0.00099511,-0.00102412,0.0001492 1,-0.00026910,0.00042381,-0.00009981,0.00024519,0.00040279,-0.00163679 ,0.00442901,0.00736684,-0.00011368,0.00015164,0.00004285,0.00013451,-0 .00000856,-0.00003486,-0.17167389,0.05641075,0.06141179,-0.00050642,0. 00012751,-0.00026063,-0.00003586,-0.00008734,-0.00007460,-0.00002164,0 .00005864,-0.00004036,0.00002368,0.00014727,-0.00030156,0.00069152,-0. 00017858,-0.00016980,0.20904855,-0.00097747,0.00103480,-0.00079368,0.0 0337357,0.00515307,0.00035952,0.01867640,-0.00222130,0.00041970,-0.000 96833,-0.00292478,0.00034885,-0.00000903,-0.00073039,-0.00014469,-0.00 021096,0.00045245,0.00088398,0.00415884,0.00687327,-0.00288360,-0.0003 0125,-0.00008430,-0.00011285,0.00004965,-0.00005916,-0.00018699,0.0564 9739,-0.06585385,-0.02708975,0.00013024,-0.00017554,0.00005909,-0.0000 5627,-0.00001243,0.00002674,0.00006680,0.00002879,0.00000430,0.0001505 3,0.00028827,0.00011863,-0.00018562,0.00030054,0.00013641,-0.08170588, 0.05692444,-0.00030750,0.00003855,0.00034771,-0.00105587,0.00103774,-0 .00090413,-0.01407479,0.00584024,0.00696370,-0.00081786,0.00038191,-0. 00018148,-0.00000101,-0.00006522,-0.00007160,0.00011388,-0.00009063,-0 .00004126,0.01908480,-0.00793238,-0.01462726,0.00001256,0.00000187,-0. 00008119,-0.00001330,-0.00007294,-0.00010697,0.06370462,-0.02778770,-0 .06229061,-0.00027250,0.00019768,-0.00095879,0.00007617,0.00004506,0.0 0004868,0.00001838,0.00000676,-0.00001319,0.00013011,-0.00003970,0.000 16901,0.00016676,-0.00011896,-0.00017304,-0.06674062,0.02851085,0.0716 4603,0.01694030,-0.03015625,0.04513200,0.00384279,0.05783971,0.0089007 9,-0.03094445,-0.01198268,-0.01063327,-0.03106614,-0.01238207,0.009999 19,0.00390693,0.05817578,-0.00656684,0.01716896,-0.02847574,-0.0461880 5,-0.00033122,-0.00070396,-0.00068070,-0.00088968,-0.00200577,-0.00094 143,-0.00001135,-0.00162716,-0.00316971,0.00021857,0.00022258,0.002215 37,0.00023785,0.00030475,-0.00219692,-0.00003764,-0.00176734,0.0031298 4,-0.00090203,-0.00203970,0.00085627,-0.00033733,-0.00073009,0.0006526 1,-0.00022156,0.00126929,0.00009550,-0.00021898,0.00127139,-0.00005026 ,0.54529780,0.01806765,-0.06602771,0.06077828,0.02014264,0.06968053,0. 01287179,-0.02032374,-0.00444194,-0.00393390,-0.02094880,-0.00459625,0 .00354675,0.02046929,0.07045418,-0.00954871,0.01846391,-0.06439958,-0. 06321413,0.00002218,0.00006201,-0.00080180,-0.00402357,-0.00413393,-0. 00071418,-0.00113470,-0.00052719,-0.00415357,0.00098973,-0.00162088,0. 00144248,0.00107164,-0.00159271,-0.00144497,-0.00126080,-0.00085236,0. 00434115,-0.00409549,-0.00415339,0.00051453,-0.00000486,0.00002753,0.0 0081410,-0.00027932,0.00151403,-0.00036073,-0.00026118,0.00149262,0.00 039294,-0.29142346,0.47567185,0.00306042,-0.02157108,0.00061889,0.0075 5551,0.01032724,-0.01266967,-0.01605783,-0.00037943,0.00284405,0.01509 861,0.00003065,0.00311946,-0.00668740,-0.00682842,-0.01350678,-0.00227 002,0.01891259,-0.00122604,-0.00059805,-0.00007386,-0.00029422,-0.0018 7697,0.00000609,0.00048391,-0.00275096,-0.00403272,-0.00587911,0.00196 229,-0.00070877,-0.00140694,-0.00191444,0.00070368,-0.00145529,0.00273 056,0.00421824,-0.00552483,0.00171276,-0.00019592,0.00051640,0.0005981 6,0.00008271,-0.00025375,0.00051480,-0.00014610,0.00063170,-0.00052948 ,0.00018533,0.00064993,-0.00438279,0.00705389,0.07098349,-0.00046176,- 0.00573823,0.00321730,-0.00249989,0.00242258,-0.00008607,0.00074987,-0 .00119774,-0.00171642,0.00074633,-0.00126787,0.00167684,-0.00252453,0. 00241834,0.00016526,-0.00045139,-0.00560269,-0.00344517,0.00003143,-0. 00018158,0.00063609,-0.00155039,0.00056461,0.00061898,-0.00064161,-0.0 0048791,0.00129612,-0.00101864,0.00055793,-0.00029428,-0.00102265,0.00 054755,0.00030857,-0.00063570,-0.00043792,-0.00131836,-0.00154474,0.00 058776,-0.00060248,0.00003488,-0.00015715,-0.00064299,0.00050006,-0.00 008151,0.00015891,0.00049985,-0.00007553,-0.00015863,-0.44203817,0.119 32254,0.00119734,0.46827761,-0.00335314,0.00276688,-0.00557302,-0.0046 3359,-0.00448636,-0.00335440,0.00016897,0.00010481,-0.00006489,0.00019 563,0.00007059,0.00010562,-0.00479612,-0.00456866,0.00311076,-0.003416 07,0.00259154,0.00561940,0.00000225,-0.00001800,0.00011936,0.00106221, 0.00040011,-0.00000120,0.00007188,-0.00010504,0.00009496,-0.00010616,0 .00014841,-0.00010381,-0.00012687,0.00015200,0.00008855,0.00007231,-0. 00010639,-0.00010678,0.00108277,0.00039445,0.00003376,0.00000683,-0.00 001584,-0.00012316,0.00009125,-0.00010703,0.00005191,0.00008407,-0.000 10733,-0.00004808,0.09569425,-0.04978719,-0.00035147,-0.11414312,0.064 80229,-0.00099739,0.00111433,0.00098686,-0.00381513,0.00105679,0.00115 812,0.00069180,-0.00078438,-0.00096631,-0.00067829,0.00081718,-0.00092 574,0.00361942,-0.00125447,0.00125470,0.00086118,-0.00108479,0.0011405 7,0.00010306,-0.00006823,0.00008486,0.00054648,-0.00011588,-0.00030905 ,-0.00000867,-0.00014516,0.00021000,-0.00052633,0.00018016,0.00053176, 0.00051420,-0.00019228,0.00053209,0.00000664,0.00013019,0.00020486,-0. 00051156,0.00014591,-0.00030892,-0.00010316,0.00006349,0.00007885,-0.0 0018833,-0.00005717,-0.00019541,0.00019528,0.00006037,-0.00019501,0.00 074131,-0.00029397,-0.01872057,-0.00101209,0.00075213,0.01032341,-0.00 124030,0.00125940,-0.00376908,0.00009762,-0.00611122,-0.00262248,-0.00 016864,0.00042918,0.00088893,-0.00016259,0.00045952,-0.00086819,0.0000 9010,-0.00620876,0.00237483,-0.00125884,0.00111709,0.00380385,0.000122 80,0.00034698,0.00011881,0.00018568,0.00003115,0.00003105,0.00004817,0 .00027792,-0.00014198,-0.00012253,-0.00105944,-0.00075254,-0.00012893, -0.00108926,0.00070734,0.00004588,0.00027280,0.00015223,0.00018701,0.0 0003075,-0.00002820,0.00012451,0.00035185,-0.00010463,0.00014033,0.000 12305,-0.00017956,0.00013864,0.00011545,0.00018557,-0.08061376,0.14521 246,0.00263760,-0.01644939,0.03204101,0.00056156,0.09896370,0.00060210 ,-0.00229650,0.00235238,0.00064159,0.00039870,0.00031409,-0.00180296,- 0.00289805,-0.00292621,-0.00179679,-0.00304072,0.00283494,0.00067040,0 .00038597,-0.00035955,0.00060811,-0.00215943,-0.00247893,-0.00007191,- 0.00040192,0.00067975,-0.00070441,0.00050192,0.00044334,-0.00037747,-0 .00059274,0.00116718,-0.00073244,0.00102044,-0.00002362,-0.00075854,0. 00100669,0.00003522,-0.00038389,-0.00053964,-0.00119618,-0.00069158,0. 00050693,-0.00042087,-0.00005900,-0.00037012,-0.00069485,0.00049740,-0 .00038707,0.00029254,0.00049151,-0.00037943,-0.00029817,0.16851966,-0. 41677253,-0.00723275,0.00294652,-0.01212898,-0.00032418,-0.16760064,0. 43814805,-0.00013224,0.00104286,0.00115582,0.00070695,-0.00080642,0.00 162341,0.00044678,-0.00083748,-0.00089925,-0.00051235,0.00075804,-0.00 076423,-0.00069190,0.00071927,0.00165019,0.00014300,-0.00116242,0.0010 4324,0.00024989,0.00012640,0.00001236,0.00026248,-0.00029160,-0.000154 39,-0.00031586,0.00017285,0.00016233,-0.00068739,-0.00033090,0.0006157 0,0.00065504,0.00034049,0.00063651,0.00030103,-0.00019806,0.00011187,- 0.00028730,0.00031747,-0.00016061,-0.00025178,-0.00013937,-0.00002097, -0.00017810,-0.00010520,-0.00017451,0.00019863,0.00009781,-0.00018024, 0.00308667,-0.00729215,-0.01890922,0.00000215,-0.00024969,0.00511400,- 0.00299577,0.00783811,0.00913783||0.00000773,-0.00002579,0.00000948,-0 .00000643,0.00001735,-0.00001080,0.00000125,0.00000123,0.00000236,0.00 000388,0.00000028,-0.00000189,-0.00001084,0.00001317,0.00001104,0.0000 0597,-0.00001810,-0.00000913,-0.00000006,0.00000019,-0.00000004,0.0000 0295,0.00000099,0.00000087,-0.00000159,-0.00000108,-0.00000151,0.00000 087,0.00000179,-0.00000074,-0.00000038,0.00000099,0.00000004,-0.000001 36,0.00000058,-0.00000025,0.00000371,0.00000089,-0.00000063,0.00000019 ,0.00000020,-0.00000022,0.00000012,-0.00000005,0.00000026,-0.00000031, -0.00000031,0.00000005,-0.00000804,0.00000524,0.00000423,-0.00000169,- 0.00000077,-0.00000450,0.00000404,0.00000320,0.00000139|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 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 Jan 27 11:08:01 2017.