Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4752. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07251 -1.51015 1.19687 C -0.49791 -1.42968 -0.19642 C -1.5897 -0.35778 -0.21622 C -1.10219 0.94289 0.30988 C 0.30423 0.86143 0.84428 C 0.47917 -0.33959 1.71497 H 0.14987 -2.47386 1.67809 H -0.80169 -2.40161 -0.63338 H 0.65448 1.79782 1.31424 H 0.94633 -0.21365 2.68479 C -1.80578 2.07848 0.3113 H -2.81196 2.15624 -0.07546 C -2.8223 -0.60247 -0.66103 H -3.60967 0.13888 -0.68045 H -1.43386 3.01284 0.7046 H -3.13828 -1.56436 -1.04116 S 1.31978 0.4818 -0.69262 O 2.6845 0.24282 -0.24394 O 0.53347 -0.96665 -1.09906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,7) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,8) 1.1081 estimate D2E/DX2 ! ! R6 R(2,19) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,13) 1.3331 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,11) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,9) 1.1047 estimate D2E/DX2 ! ! R13 R(5,17) 1.8808 estimate D2E/DX2 ! ! R14 R(6,10) 1.0838 estimate D2E/DX2 ! ! R15 R(11,12) 1.0808 estimate D2E/DX2 ! ! R16 R(11,15) 1.0798 estimate D2E/DX2 ! ! R17 R(13,14) 1.0816 estimate D2E/DX2 ! ! R18 R(13,16) 1.0815 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1199 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1115 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.7419 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6204 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.9182 estimate D2E/DX2 ! ! A6 A(1,2,19) 108.9017 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.4392 estimate D2E/DX2 ! ! A8 A(3,2,19) 106.0453 estimate D2E/DX2 ! ! A9 A(8,2,19) 103.306 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0031 estimate D2E/DX2 ! ! A11 A(2,3,13) 122.3768 estimate D2E/DX2 ! ! A12 A(4,3,13) 125.6201 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6219 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.8823 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.4933 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0717 estimate D2E/DX2 ! ! A17 A(4,5,9) 113.6408 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.0084 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.3557 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.5242 estimate D2E/DX2 ! ! A21 A(9,5,17) 110.3359 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1313 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.2356 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.5976 estimate D2E/DX2 ! ! A25 A(4,11,12) 123.4443 estimate D2E/DX2 ! ! A26 A(4,11,15) 123.6783 estimate D2E/DX2 ! ! A27 A(12,11,15) 112.8759 estimate D2E/DX2 ! ! A28 A(3,13,14) 123.5917 estimate D2E/DX2 ! ! A29 A(3,13,16) 123.4154 estimate D2E/DX2 ! ! A30 A(14,13,16) 112.9929 estimate D2E/DX2 ! ! A31 A(5,17,18) 106.6993 estimate D2E/DX2 ! ! A32 A(5,17,19) 96.7632 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5818 estimate D2E/DX2 ! ! A34 A(2,19,17) 116.9981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.2725 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.0904 estimate D2E/DX2 ! ! D3 D(6,1,2,19) 62.7933 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 129.5014 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.1357 estimate D2E/DX2 ! ! D6 D(7,1,2,19) -115.4328 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1932 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -177.6006 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 178.2837 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 53.3566 estimate D2E/DX2 ! ! D12 D(1,2,3,13) -126.6213 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -176.7419 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 3.2802 estimate D2E/DX2 ! ! D15 D(19,2,3,4) -63.5539 estimate D2E/DX2 ! ! D16 D(19,2,3,13) 116.4681 estimate D2E/DX2 ! ! D17 D(1,2,19,17) -53.7849 estimate D2E/DX2 ! ! D18 D(3,2,19,17) 62.9366 estimate D2E/DX2 ! ! D19 D(8,2,19,17) -176.3735 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -4.9877 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 174.4421 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 174.9893 estimate D2E/DX2 ! ! D23 D(13,3,4,11) -5.5808 estimate D2E/DX2 ! ! D24 D(2,3,13,14) 179.7621 estimate D2E/DX2 ! ! D25 D(2,3,13,16) -0.2919 estimate D2E/DX2 ! ! D26 D(4,3,13,14) -0.2128 estimate D2E/DX2 ! ! D27 D(4,3,13,16) 179.7332 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -46.0789 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -175.3083 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 65.3196 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 134.4756 estimate D2E/DX2 ! ! D32 D(11,4,5,9) 5.2462 estimate D2E/DX2 ! ! D33 D(11,4,5,17) -114.1259 estimate D2E/DX2 ! ! D34 D(3,4,11,12) 0.0923 estimate D2E/DX2 ! ! D35 D(3,4,11,15) 179.6227 estimate D2E/DX2 ! ! D36 D(5,4,11,12) 179.4683 estimate D2E/DX2 ! ! D37 D(5,4,11,15) -1.0013 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.6966 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -131.3558 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -179.9226 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -1.9749 estimate D2E/DX2 ! ! D42 D(17,5,6,1) -59.73 estimate D2E/DX2 ! ! D43 D(17,5,6,10) 118.2176 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -174.0245 estimate D2E/DX2 ! ! D45 D(4,5,17,19) -59.045 estimate D2E/DX2 ! ! D46 D(6,5,17,18) -57.8543 estimate D2E/DX2 ! ! D47 D(6,5,17,19) 57.1252 estimate D2E/DX2 ! ! D48 D(9,5,17,18) 64.3381 estimate D2E/DX2 ! ! D49 D(9,5,17,19) 179.3175 estimate D2E/DX2 ! ! D50 D(5,17,19,2) -2.9603 estimate D2E/DX2 ! ! D51 D(18,17,19,2) 108.0226 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072513 -1.510146 1.196865 2 6 0 -0.497908 -1.429684 -0.196424 3 6 0 -1.589704 -0.357783 -0.216222 4 6 0 -1.102192 0.942891 0.309879 5 6 0 0.304232 0.861428 0.844278 6 6 0 0.479172 -0.339587 1.714969 7 1 0 0.149873 -2.473859 1.678086 8 1 0 -0.801686 -2.401607 -0.633375 9 1 0 0.654481 1.797820 1.314237 10 1 0 0.946332 -0.213653 2.684788 11 6 0 -1.805781 2.078476 0.311303 12 1 0 -2.811962 2.156243 -0.075458 13 6 0 -2.822300 -0.602470 -0.661034 14 1 0 -3.609668 0.138881 -0.680450 15 1 0 -1.433860 3.012837 0.704597 16 1 0 -3.138281 -1.564357 -1.041156 17 16 0 1.319776 0.481800 -0.692619 18 8 0 2.684496 0.242822 -0.243936 19 8 0 0.533465 -0.966645 -1.099057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467331 1.530158 0.000000 4 C 2.860781 2.500123 1.485329 0.000000 5 C 2.408812 2.641152 2.489604 1.506734 0.000000 6 C 1.343135 2.407576 2.830208 2.473811 1.493701 7 H 1.079954 2.241363 3.330512 3.887652 3.441395 8 H 2.215560 1.108080 2.229844 3.487936 3.748855 9 H 3.360819 3.745248 3.467751 2.196711 1.104702 10 H 2.158325 3.444698 3.855919 3.342789 2.226111 11 C 4.146133 3.778294 2.502065 1.335887 2.493476 12 H 4.835433 4.269467 2.798938 2.131671 3.497588 13 C 3.557472 2.510566 1.333050 2.507904 3.766187 14 H 4.449950 3.518199 2.131299 2.813293 4.262098 15 H 4.792584 4.628589 3.497610 2.133186 2.769302 16 H 3.914189 2.775478 2.129420 3.501035 4.614129 17 S 3.015570 2.684019 3.065441 2.661491 1.880824 18 O 3.459951 3.595446 4.316281 3.890477 2.689338 19 O 2.403982 1.446680 2.378646 2.882152 2.677863 6 7 8 9 10 6 C 0.000000 7 H 2.159841 0.000000 8 H 3.377461 2.500707 0.000000 9 H 2.181703 4.316741 4.852711 0.000000 10 H 1.083811 2.599294 4.341994 2.451451 0.000000 11 C 3.610861 5.139692 4.687405 2.671616 4.296675 12 H 4.501817 5.769335 5.012632 3.751792 5.230692 13 C 4.076054 4.219881 2.705650 4.663807 5.054532 14 H 4.762938 5.150073 3.786959 4.991375 5.675054 15 H 3.989898 5.793076 5.613022 2.491806 4.471768 16 H 4.709804 4.362732 2.515343 5.589021 5.691320 17 S 2.679136 3.965455 3.580244 2.490381 3.468428 18 O 3.006653 4.183161 4.392964 2.994475 3.436133 19 O 2.883555 3.182980 2.014598 3.671634 3.880069 11 12 13 14 15 11 C 0.000000 12 H 1.080755 0.000000 13 C 3.027577 2.820196 0.000000 14 H 2.828358 2.252132 1.081631 0.000000 15 H 1.079831 1.800390 4.106478 3.861621 0.000000 16 H 4.107911 3.857709 1.081464 1.803700 5.186850 17 S 3.650526 4.500656 4.281756 4.941372 3.992602 18 O 4.882674 5.822423 5.586886 6.310139 5.053074 19 O 4.090715 4.689570 3.403769 4.308477 4.791640 16 17 18 19 16 H 0.000000 17 S 4.917571 0.000000 18 O 6.148674 1.456327 0.000000 19 O 3.720528 1.697489 2.611700 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 0.171653 -1.342739 1.361108 2 6 0 -0.399862 -1.460644 -0.029064 3 6 0 -1.522158 -0.432252 -0.184771 4 6 0 -1.072804 0.939280 0.166208 5 6 0 0.335006 0.968484 0.702367 6 6 0 0.543952 -0.103526 1.721327 7 1 0 0.276482 -2.233034 1.963342 8 1 0 -0.675120 -2.489477 -0.334968 9 1 0 0.657719 1.967733 1.045478 10 1 0 1.006587 0.160877 2.665099 11 6 0 -1.808910 2.044706 0.022075 12 1 0 -2.816642 2.042548 -0.368442 13 6 0 -2.746852 -0.768048 -0.590217 14 1 0 -3.555297 -0.058461 -0.703483 15 1 0 -1.464420 3.032591 0.289370 16 1 0 -3.034639 -1.779892 -0.841042 17 16 0 1.362189 0.421489 -0.775195 18 8 0 2.732924 0.282233 -0.303409 19 8 0 0.618345 -1.089517 -0.987396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586225 0.9800138 0.8654232 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 351.1734982558 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) = -0.340755741924E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838075 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909952 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422857 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062045 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818447 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845670 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319982 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840688 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838126 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840985 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812810 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659111 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572910 Mulliken charges: 1 1 C -0.269169 2 C 0.161925 3 C -0.048512 4 C 0.090048 5 C -0.422857 6 C -0.062045 7 H 0.169238 8 H 0.149208 9 H 0.181553 10 H 0.154330 11 C -0.384125 12 H 0.165018 13 C -0.319982 14 H 0.159312 15 H 0.161874 16 H 0.159015 17 S 1.187190 18 O -0.659111 19 O -0.572910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099931 2 C 0.311133 3 C -0.048512 4 C 0.090048 5 C -0.241303 6 C 0.092285 11 C -0.057233 13 C -0.001655 17 S 1.187190 18 O -0.659111 19 O -0.572910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6799 Y= 1.0856 Z= 0.5268 Tot= 3.8727 N-N= 3.511734982558D+02 E-N=-6.303172546592D+02 KE=-3.450136876382D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027073 0.000023841 -0.000040897 2 6 0.000001578 0.000035245 -0.000051154 3 6 -0.000121909 -0.000035818 -0.000030210 4 6 -0.000029221 0.000006868 -0.000029057 5 6 0.000000671 0.000018331 -0.000030582 6 6 -0.000004180 0.000004214 -0.000028491 7 1 0.000004048 0.000005038 -0.000006469 8 1 0.000003293 0.000006137 -0.000004492 9 1 -0.000002631 -0.000000324 -0.000003712 10 1 -0.000000564 0.000000576 -0.000002519 11 6 -0.000015517 -0.000010027 -0.000040556 12 1 0.000006562 -0.000003330 0.000000019 13 6 0.000066737 -0.000020026 0.000145208 14 1 0.000021556 -0.000018150 0.000017809 15 1 -0.000003638 -0.000001769 -0.000006557 16 1 0.000007318 0.000004089 0.000017313 17 16 0.000238801 -0.000029130 0.000089317 18 8 -0.000183952 -0.000086069 0.000052629 19 8 -0.000016024 0.000100305 -0.000047599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238801 RMS 0.000056181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150297 RMS 0.000049994 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08118218D-05 EMin= 8.47244726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00593927 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84731 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R17 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R18 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A5 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A6 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A8 1.85084 0.00012 0.00000 0.00087 0.00086 1.85170 A9 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A10 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00028 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A15 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A16 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93885 A17 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A18 1.79784 0.00010 0.00000 0.00123 0.00123 1.79906 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82429 -0.00010 0.00000 -0.00165 -0.00165 1.82264 A21 1.92572 0.00000 0.00000 -0.00011 -0.00011 1.92561 A22 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A26 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A32 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A33 1.94747 -0.00002 0.00000 -0.00112 -0.00112 1.94635 A34 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04215 D1 -0.91233 -0.00002 0.00000 0.00118 0.00119 -0.91114 D2 3.10826 0.00003 0.00000 0.00213 0.00213 3.11039 D3 1.09595 0.00006 0.00000 0.00172 0.00172 1.09767 D4 2.26023 -0.00004 0.00000 -0.00112 -0.00112 2.25911 D5 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D6 -2.01468 0.00004 0.00000 -0.00058 -0.00058 -2.01526 D7 0.00337 -0.00002 0.00000 -0.00413 -0.00413 -0.00075 D8 -3.09972 -0.00001 0.00000 -0.00157 -0.00157 -3.10128 D9 3.11164 0.00000 0.00000 -0.00165 -0.00165 3.10999 D10 0.00855 0.00001 0.00000 0.00091 0.00091 0.00946 D11 0.93125 0.00006 0.00000 0.00550 0.00550 0.93675 D12 -2.20996 0.00007 0.00000 0.00768 0.00768 -2.20228 D13 -3.08473 0.00002 0.00000 0.00473 0.00473 -3.08000 D14 0.05725 0.00003 0.00000 0.00691 0.00691 0.06416 D15 -1.10923 0.00010 0.00000 0.00539 0.00540 -1.10383 D16 2.03275 0.00010 0.00000 0.00757 0.00757 2.04032 D17 -0.93872 0.00003 0.00000 0.00598 0.00598 -0.93274 D18 1.09845 0.00000 0.00000 0.00527 0.00526 1.10371 D19 -3.07830 0.00005 0.00000 0.00560 0.00560 -3.07270 D20 -0.08705 -0.00007 0.00000 -0.00787 -0.00787 -0.09493 D21 3.04459 -0.00005 0.00000 -0.00537 -0.00537 3.03922 D22 3.05414 -0.00008 0.00000 -0.01014 -0.01013 3.04401 D23 -0.09740 -0.00006 0.00000 -0.00763 -0.00763 -0.10503 D24 3.13744 -0.00002 0.00000 -0.00168 -0.00168 3.13576 D25 -0.00510 0.00001 0.00000 -0.00088 -0.00088 -0.00597 D26 -0.00371 -0.00001 0.00000 0.00080 0.00080 -0.00291 D27 3.13694 0.00001 0.00000 0.00161 0.00161 3.13855 D28 -0.80423 0.00003 0.00000 0.00502 0.00502 -0.79921 D29 -3.05971 0.00004 0.00000 0.00454 0.00454 -3.05517 D30 1.14004 -0.00003 0.00000 0.00387 0.00387 1.14391 D31 2.34704 0.00002 0.00000 0.00258 0.00258 2.34963 D32 0.09156 0.00002 0.00000 0.00210 0.00210 0.09367 D33 -1.99187 -0.00005 0.00000 0.00144 0.00143 -1.99044 D34 0.00161 -0.00001 0.00000 -0.00142 -0.00142 0.00019 D35 3.13501 -0.00001 0.00000 -0.00125 -0.00125 3.13376 D36 3.13231 0.00001 0.00000 0.00132 0.00132 3.13364 D37 -0.01748 0.00001 0.00000 0.00149 0.00149 -0.01599 D38 0.88482 0.00003 0.00000 0.00165 0.00165 0.88647 D39 -2.29259 0.00002 0.00000 -0.00073 -0.00073 -2.29332 D40 -3.14024 0.00003 0.00000 0.00209 0.00209 -3.13816 D41 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03476 D42 -1.04249 -0.00003 0.00000 0.00095 0.00095 -1.04154 D43 2.06329 -0.00004 0.00000 -0.00143 -0.00143 2.06186 D44 -3.03730 0.00012 0.00000 0.00656 0.00657 -3.03073 D45 -1.03053 0.00009 0.00000 0.00503 0.00504 -1.02549 D46 -1.00975 0.00010 0.00000 0.00674 0.00674 -1.00301 D47 0.99702 0.00007 0.00000 0.00521 0.00521 1.00223 D48 1.12291 0.00005 0.00000 0.00585 0.00585 1.12876 D49 3.12968 0.00002 0.00000 0.00432 0.00432 3.13400 D50 -0.05167 -0.00006 0.00000 -0.00780 -0.00780 -0.05946 D51 1.88535 -0.00015 0.00000 -0.00908 -0.00908 1.87627 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023086 0.001800 NO RMS Displacement 0.005937 0.001200 NO Predicted change in Energy=-5.411953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073855 -1.510404 1.192163 2 6 0 -0.496450 -1.427240 -0.200999 3 6 0 -1.589866 -0.357264 -0.216489 4 6 0 -1.101674 0.944129 0.306894 5 6 0 0.303516 0.862104 0.844967 6 6 0 0.476865 -0.340243 1.714103 7 1 0 0.152020 -2.475132 1.671191 8 1 0 -0.799205 -2.398341 -0.640462 9 1 0 0.652484 1.797897 1.317056 10 1 0 0.942150 -0.215793 2.685010 11 6 0 -1.804754 2.080022 0.305634 12 1 0 -2.810329 2.157622 -0.082709 13 6 0 -2.824594 -0.604674 -0.653429 14 1 0 -3.613544 0.135038 -0.668233 15 1 0 -1.432979 3.014843 0.697950 16 1 0 -3.141117 -1.567581 -1.030454 17 16 0 1.324795 0.483360 -0.688049 18 8 0 2.685521 0.235508 -0.232366 19 8 0 0.534304 -0.960444 -1.102509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507669 0.000000 3 C 2.466171 1.529918 0.000000 4 C 2.861870 2.499528 1.485222 0.000000 5 C 2.408751 2.641039 2.489667 1.506920 0.000000 6 C 1.343173 2.407596 2.828224 2.474194 1.493682 7 H 1.079944 2.241358 3.329094 3.889010 3.441329 8 H 2.215667 1.108073 2.229551 3.487273 3.748732 9 H 3.360843 3.745137 3.467653 2.196911 1.104697 10 H 2.158366 3.444738 3.853546 3.343362 2.226090 11 C 4.148044 3.777463 2.501830 1.335881 2.493794 12 H 4.837172 4.268403 2.798585 2.131633 3.497853 13 C 3.553528 2.510291 1.332922 2.507880 3.765859 14 H 4.445837 3.517854 2.131128 2.813359 4.261661 15 H 4.795066 4.627883 3.497416 2.133201 2.769714 16 H 3.908881 2.775240 2.129269 3.500931 4.613683 17 S 3.012498 2.684129 3.069897 2.662701 1.880584 18 O 3.449390 3.590356 4.316314 3.890475 2.688349 19 O 2.404161 1.446746 2.379276 2.879277 2.677238 6 7 8 9 10 6 C 0.000000 7 H 2.159888 0.000000 8 H 3.377588 2.500893 0.000000 9 H 2.181773 4.316788 4.852597 0.000000 10 H 1.083808 2.599375 4.342188 2.451561 0.000000 11 C 3.612098 5.142290 4.686360 2.672188 4.298567 12 H 4.502611 5.771836 5.011239 3.752308 5.232061 13 C 4.071211 4.214582 2.705478 4.663178 5.048244 14 H 4.757401 5.144450 3.786725 4.990538 5.667598 15 H 3.992077 5.796486 5.612093 2.492671 4.475115 16 H 4.704120 4.355145 2.515315 5.588261 5.683756 17 S 2.677246 3.961577 3.580201 2.490072 3.465943 18 O 2.999732 4.170100 4.387142 2.995832 3.428425 19 O 2.884657 3.183368 2.014766 3.671063 3.881513 11 12 13 14 15 11 C 0.000000 12 H 1.080746 0.000000 13 C 3.027783 2.820675 0.000000 14 H 2.828975 2.253628 1.081589 0.000000 15 H 1.079824 1.800375 4.106546 3.861942 0.000000 16 H 4.108042 3.858080 1.081446 1.803692 5.186881 17 S 3.651139 4.502093 4.289807 4.950648 3.991832 18 O 4.884081 5.824198 5.589684 6.314926 5.054922 19 O 4.086379 4.684965 3.407410 4.311997 4.786937 16 17 18 19 16 H 0.000000 17 S 4.926254 0.000000 18 O 6.151243 1.456246 0.000000 19 O 3.725927 1.697416 2.610591 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 0.173968 -1.345249 1.354301 2 6 0 -0.399186 -1.459308 -0.035502 3 6 0 -1.523412 -0.432373 -0.184387 4 6 0 -1.073214 0.939302 0.164484 5 6 0 0.334028 0.968156 0.702672 6 6 0 0.542855 -0.106300 1.719049 7 1 0 0.280521 -2.237333 1.953559 8 1 0 -0.673639 -2.487395 -0.344595 9 1 0 0.655723 1.966798 1.048481 10 1 0 1.004766 0.155953 2.663772 11 6 0 -1.809191 2.044701 0.019541 12 1 0 -2.816788 2.042363 -0.371298 13 6 0 -2.750589 -0.769766 -0.580473 14 1 0 -3.560827 -0.061293 -0.687323 15 1 0 -1.464709 3.032732 0.286274 16 1 0 -3.039015 -1.782062 -0.828652 17 16 0 1.365213 0.424213 -0.772924 18 8 0 2.732817 0.276769 -0.294833 19 8 0 0.617058 -1.083289 -0.994111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619885 0.9798696 0.8647314 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 351.2048675994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000766 0.000006 0.000020 Ang= -0.09 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) = -0.340830323909E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 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 -0.000156522 0.000045485 0.000129266 2 6 0.000149787 -0.000106585 -0.000101150 3 6 0.000008498 0.000040444 -0.000109919 4 6 0.000014996 0.000026519 0.000233718 5 6 -0.000125569 0.000119396 -0.000091686 6 6 0.000142385 -0.000107223 -0.000027809 7 1 0.000024561 0.000000491 -0.000006624 8 1 0.000030590 -0.000001579 -0.000018106 9 1 -0.000044194 0.000005489 0.000004732 10 1 -0.000021493 -0.000002408 0.000011599 11 6 0.000041016 0.000013386 -0.000062709 12 1 0.000009047 0.000000269 -0.000021636 13 6 -0.000078145 -0.000041646 0.000110385 14 1 0.000002105 -0.000001991 -0.000001873 15 1 0.000000157 0.000000035 -0.000013089 16 1 0.000001554 0.000005226 -0.000015189 17 16 0.000058195 -0.000092204 -0.000024501 18 8 0.000023843 -0.000015684 0.000029831 19 8 -0.000080813 0.000112579 -0.000025240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233718 RMS 0.000071695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087794 RMS 0.000028926 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.46D-06 DEPred=-5.41D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8193D-02 Trust test= 1.38D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14081 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21707 Eigenvalues --- 0.24998 0.25033 0.28140 0.29059 0.30021 Eigenvalues --- 0.31327 0.32309 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36014 0.37185 0.51683 0.58136 0.59151 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.55502045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61045 -0.61045 Iteration 1 RMS(Cart)= 0.00701505 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R4 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00022 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R12 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R17 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R18 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A2 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A4 1.89471 -0.00006 -0.00066 -0.00127 -0.00193 1.89278 A5 2.00589 0.00001 0.00011 0.00022 0.00033 2.00621 A6 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A7 1.99723 0.00002 -0.00007 0.00037 0.00031 1.99755 A8 1.85170 0.00001 0.00053 -0.00002 0.00050 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A10 1.95446 0.00000 -0.00022 -0.00026 -0.00049 1.95397 A11 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93885 0.00000 0.00018 0.00039 0.00056 1.93942 A17 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A18 1.79906 0.00004 0.00075 0.00039 0.00114 1.80020 A19 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A20 1.82264 -0.00004 -0.00101 -0.00084 -0.00185 1.82079 A21 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.94635 0.00001 -0.00068 0.00019 -0.00049 1.94586 A34 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 D1 -0.91114 -0.00003 0.00072 -0.00198 -0.00125 -0.91239 D2 3.11039 -0.00002 0.00130 -0.00155 -0.00025 3.11014 D3 1.09767 -0.00004 0.00105 -0.00212 -0.00108 1.09659 D4 2.25911 0.00000 -0.00068 -0.00019 -0.00087 2.25824 D5 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D6 -2.01526 0.00000 -0.00036 -0.00033 -0.00069 -2.01596 D7 -0.00075 0.00004 -0.00252 0.00163 -0.00089 -0.00164 D8 -3.10128 0.00002 -0.00096 -0.00011 -0.00106 -3.10234 D9 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D10 0.00946 -0.00002 0.00056 -0.00203 -0.00148 0.00798 D11 0.93675 0.00004 0.00336 0.00262 0.00598 0.94273 D12 -2.20228 0.00005 0.00469 0.00513 0.00982 -2.19246 D13 -3.08000 0.00002 0.00289 0.00211 0.00500 -3.07499 D14 0.06416 0.00003 0.00422 0.00462 0.00884 0.07300 D15 -1.10383 0.00003 0.00329 0.00202 0.00532 -1.09851 D16 2.04032 0.00004 0.00462 0.00453 0.00916 2.04948 D17 -0.93274 0.00005 0.00365 0.00290 0.00655 -0.92619 D18 1.10371 0.00000 0.00321 0.00193 0.00514 1.10885 D19 -3.07270 0.00003 0.00342 0.00224 0.00566 -3.06704 D20 -0.09493 -0.00002 -0.00481 -0.00278 -0.00758 -0.10251 D21 3.03922 -0.00006 -0.00328 -0.00668 -0.00996 3.02927 D22 3.04401 -0.00003 -0.00619 -0.00538 -0.01157 3.03244 D23 -0.10503 -0.00007 -0.00466 -0.00929 -0.01394 -0.11898 D24 3.13576 0.00000 -0.00103 -0.00125 -0.00228 3.13348 D25 -0.00597 -0.00002 -0.00053 -0.00225 -0.00278 -0.00875 D26 -0.00291 0.00001 0.00049 0.00161 0.00210 -0.00081 D27 3.13855 -0.00001 0.00098 0.00062 0.00160 3.14014 D28 -0.79921 0.00000 0.00306 0.00204 0.00510 -0.79411 D29 -3.05517 0.00000 0.00277 0.00174 0.00451 -3.05066 D30 1.14391 -0.00003 0.00236 0.00143 0.00378 1.14769 D31 2.34963 0.00004 0.00158 0.00583 0.00741 2.35704 D32 0.09367 0.00004 0.00128 0.00554 0.00682 0.10049 D33 -1.99044 0.00001 0.00088 0.00522 0.00609 -1.98434 D34 0.00019 0.00000 -0.00087 0.00108 0.00021 0.00040 D35 3.13376 0.00003 -0.00076 0.00266 0.00190 3.13565 D36 3.13364 -0.00004 0.00081 -0.00319 -0.00239 3.13125 D37 -0.01599 -0.00001 0.00091 -0.00161 -0.00070 -0.01669 D38 0.88647 0.00001 0.00101 -0.00139 -0.00038 0.88609 D39 -2.29332 0.00003 -0.00045 0.00023 -0.00022 -2.29355 D40 -3.13816 -0.00001 0.00127 -0.00147 -0.00020 -3.13835 D41 -0.03476 0.00001 -0.00018 0.00014 -0.00003 -0.03480 D42 -1.04154 -0.00002 0.00058 -0.00157 -0.00099 -1.04253 D43 2.06186 0.00001 -0.00087 0.00004 -0.00083 2.06103 D44 -3.03073 0.00001 0.00401 0.00163 0.00564 -3.02509 D45 -1.02549 0.00003 0.00307 0.00175 0.00482 -1.02067 D46 -1.00301 0.00001 0.00412 0.00190 0.00601 -0.99700 D47 1.00223 0.00003 0.00318 0.00201 0.00519 1.00742 D48 1.12876 0.00001 0.00357 0.00182 0.00539 1.13415 D49 3.13400 0.00003 0.00264 0.00194 0.00457 3.13857 D50 -0.05946 -0.00005 -0.00476 -0.00295 -0.00771 -0.06717 D51 1.87627 -0.00005 -0.00555 -0.00293 -0.00847 1.86779 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028972 0.001800 NO RMS Displacement 0.007014 0.001200 NO Predicted change in Energy=-3.313736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074283 -1.511391 1.187620 2 6 0 -0.494660 -1.424848 -0.206072 3 6 0 -1.590255 -0.357020 -0.216314 4 6 0 -1.101672 0.944889 0.305702 5 6 0 0.302192 0.862437 0.847000 6 6 0 0.475163 -0.342209 1.713443 7 1 0 0.153557 -2.477435 1.663788 8 1 0 -0.795513 -2.394899 -0.649141 9 1 0 0.649051 1.797536 1.321962 10 1 0 0.938366 -0.219901 2.685618 11 6 0 -1.802643 2.082034 0.298322 12 1 0 -2.806462 2.160252 -0.094398 13 6 0 -2.827627 -0.607540 -0.643957 14 1 0 -3.618463 0.130217 -0.652902 15 1 0 -1.430294 3.017666 0.688114 16 1 0 -3.144484 -1.571133 -1.018927 17 16 0 1.329020 0.486441 -0.682918 18 8 0 2.686430 0.231012 -0.221564 19 8 0 0.535009 -0.952702 -1.106104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464608 1.529932 0.000000 4 C 2.862509 2.499206 1.485321 0.000000 5 C 2.408947 2.641138 2.489793 1.506863 0.000000 6 C 1.343199 2.407738 2.826683 2.474826 1.493925 7 H 1.079936 2.241541 3.327436 3.890025 3.441509 8 H 2.216037 1.108071 2.229777 3.487067 3.748817 9 H 3.361162 3.745227 3.467405 2.196549 1.104677 10 H 2.158376 3.444900 3.851485 3.344023 2.226362 11 C 4.150471 3.776699 2.501788 1.335857 2.493751 12 H 4.839755 4.267300 2.798335 2.131548 3.497754 13 C 3.548619 2.510472 1.332939 2.508148 3.765574 14 H 4.440582 3.517958 2.131111 2.813689 4.261148 15 H 4.798502 4.627193 3.497440 2.133223 2.769795 16 H 3.902932 2.775554 2.129292 3.501155 4.613407 17 S 3.010750 2.684440 3.074299 2.663796 1.880531 18 O 3.441668 3.586286 4.316926 3.890675 2.687958 19 O 2.405322 1.446788 2.379772 2.876243 2.676481 6 7 8 9 10 6 C 0.000000 7 H 2.159881 0.000000 8 H 3.377863 2.501438 0.000000 9 H 2.182201 4.317145 4.852682 0.000000 10 H 1.083808 2.599331 4.342530 2.452206 0.000000 11 C 3.614958 5.145870 4.685608 2.671999 4.302466 12 H 4.505515 5.775905 5.010096 3.752094 5.236158 13 C 4.066467 4.208284 2.706320 4.662244 5.041729 14 H 4.751899 5.137610 3.787515 4.989160 5.659769 15 H 3.996351 5.801436 5.611333 2.492821 4.481340 16 H 4.698717 4.346887 2.516545 5.587361 5.676191 17 S 2.675496 3.958953 3.580070 2.490155 3.463895 18 O 2.993749 4.160010 4.382026 2.997897 3.422099 19 O 2.885503 3.184748 2.014704 3.670467 3.882892 11 12 13 14 15 11 C 0.000000 12 H 1.080741 0.000000 13 C 3.028579 2.821903 0.000000 14 H 2.830481 2.256616 1.081567 0.000000 15 H 1.079810 1.800368 4.107198 3.863130 0.000000 16 H 4.108687 3.859047 1.081440 1.803668 5.187438 17 S 3.649118 4.500024 4.298375 4.960381 3.987561 18 O 4.883476 5.823230 5.593426 6.320434 5.053749 19 O 4.080031 4.677549 3.411750 4.316182 4.779693 16 17 18 19 16 H 0.000000 17 S 4.935459 0.000000 18 O 6.154923 1.456247 0.000000 19 O 3.732121 1.697255 2.610020 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 0.173877 -1.351683 1.345007 2 6 0 -0.399559 -1.457980 -0.045473 3 6 0 -1.525103 -0.431126 -0.184807 4 6 0 -1.072907 0.939497 0.166034 5 6 0 0.333612 0.965492 0.706095 6 6 0 0.542188 -0.114644 1.716845 7 1 0 0.281374 -2.247184 1.938965 8 1 0 -0.673413 -2.484300 -0.360894 9 1 0 0.654500 1.962476 1.057328 10 1 0 1.003301 0.142501 2.663361 11 6 0 -1.805953 2.046502 0.018728 12 1 0 -2.812228 2.046297 -0.375495 13 6 0 -2.755540 -0.768259 -0.570934 14 1 0 -3.567056 -0.059997 -0.668877 15 1 0 -1.459739 3.033962 0.285275 16 1 0 -3.045466 -1.780016 -0.819534 17 16 0 1.368235 0.428034 -0.769402 18 8 0 2.733110 0.271099 -0.286552 19 8 0 0.614799 -1.074734 -1.003281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647839 0.9797878 0.8640396 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 351.2229974287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001848 0.000014 0.000439 Ang= -0.22 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) = -0.340868868641E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9990 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 -0.000026775 0.000051238 0.000019142 2 6 0.000106459 -0.000067719 -0.000072621 3 6 -0.000048209 0.000020086 0.000009218 4 6 0.000073423 -0.000021896 0.000050784 5 6 -0.000080795 0.000007698 0.000041103 6 6 0.000022573 -0.000046309 -0.000018342 7 1 -0.000011230 0.000002905 0.000000523 8 1 0.000032729 0.000015461 -0.000003849 9 1 -0.000027395 -0.000014756 0.000029878 10 1 -0.000007630 0.000004043 -0.000006670 11 6 0.000052861 0.000048815 -0.000132625 12 1 -0.000013795 -0.000007792 0.000019488 13 6 0.000011457 0.000008917 0.000039322 14 1 -0.000002533 0.000001954 0.000008779 15 1 -0.000019161 -0.000009731 0.000032655 16 1 0.000007181 0.000010023 -0.000015283 17 16 -0.000073286 -0.000108915 -0.000098454 18 8 0.000097516 0.000042499 0.000011528 19 8 -0.000093389 0.000063479 0.000085423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132625 RMS 0.000048927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100477 RMS 0.000025312 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.85D-06 DEPred=-3.31D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1567D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14168 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21831 Eigenvalues --- 0.25002 0.25068 0.28114 0.29082 0.30085 Eigenvalues --- 0.31334 0.32309 0.32811 0.33168 0.34399 Eigenvalues --- 0.35540 0.35803 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51665 0.58147 0.59153 Eigenvalues --- 0.93680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95168395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19738 -0.20247 0.00509 Iteration 1 RMS(Cart)= 0.00275554 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R13 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R17 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R18 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A5 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A8 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A10 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A16 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80020 -0.00004 0.00022 -0.00064 -0.00043 1.79978 A19 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A21 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A22 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 A34 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 D1 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D2 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D3 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D4 2.25824 0.00001 -0.00017 -0.00058 -0.00075 2.25750 D5 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D6 -2.01596 -0.00002 -0.00013 -0.00065 -0.00079 -2.01674 D7 -0.00164 0.00001 -0.00015 -0.00030 -0.00045 -0.00210 D8 -3.10234 0.00001 -0.00020 -0.00035 -0.00056 -3.10290 D9 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D10 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D11 0.94273 0.00001 0.00115 0.00161 0.00277 0.94550 D12 -2.19246 0.00000 0.00190 0.00149 0.00339 -2.18907 D13 -3.07499 0.00001 0.00096 0.00157 0.00253 -3.07246 D14 0.07300 0.00001 0.00171 0.00145 0.00316 0.07616 D15 -1.09851 0.00000 0.00102 0.00163 0.00265 -1.09586 D16 2.04948 -0.00001 0.00177 0.00151 0.00328 2.05276 D17 -0.92619 0.00003 0.00126 0.00050 0.00176 -0.92443 D18 1.10885 0.00000 0.00099 0.00009 0.00108 1.10993 D19 -3.06704 0.00001 0.00109 0.00038 0.00147 -3.06557 D20 -0.10251 -0.00002 -0.00146 -0.00233 -0.00378 -0.10629 D21 3.02927 -0.00003 -0.00194 -0.00292 -0.00486 3.02441 D22 3.03244 -0.00002 -0.00223 -0.00220 -0.00443 3.02801 D23 -0.11898 -0.00002 -0.00271 -0.00279 -0.00550 -0.12448 D24 3.13348 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D25 -0.00875 -0.00001 -0.00054 -0.00045 -0.00099 -0.00975 D26 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00080 D27 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D28 -0.79411 0.00002 0.00098 0.00182 0.00280 -0.79131 D29 -3.05066 0.00002 0.00087 0.00170 0.00257 -3.04809 D30 1.14769 0.00002 0.00073 0.00173 0.00246 1.15015 D31 2.35704 0.00002 0.00145 0.00240 0.00385 2.36088 D32 0.10049 0.00002 0.00134 0.00228 0.00362 0.10411 D33 -1.98434 0.00002 0.00120 0.00231 0.00351 -1.98084 D34 0.00040 0.00002 0.00005 0.00122 0.00127 0.00167 D35 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D36 3.13125 0.00002 -0.00048 0.00057 0.00009 3.13134 D37 -0.01669 -0.00004 -0.00015 -0.00164 -0.00179 -0.01848 D38 0.88609 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D39 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29381 D40 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D41 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D42 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D43 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D44 -3.02509 -0.00006 0.00108 -0.00073 0.00035 -3.02474 D45 -1.02067 -0.00002 0.00093 -0.00010 0.00082 -1.01984 D46 -0.99700 -0.00004 0.00115 -0.00056 0.00059 -0.99641 D47 1.00742 -0.00001 0.00100 0.00007 0.00106 1.00849 D48 1.13415 -0.00003 0.00103 -0.00047 0.00056 1.13471 D49 3.13857 0.00001 0.00088 0.00016 0.00104 3.13961 D50 -0.06717 -0.00001 -0.00148 -0.00046 -0.00194 -0.06911 D51 1.86779 0.00001 -0.00163 -0.00017 -0.00180 1.86599 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011700 0.001800 NO RMS Displacement 0.002756 0.001200 NO Predicted change in Energy=-5.959613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074435 -1.512164 1.186020 2 6 0 -0.493993 -1.424219 -0.207750 3 6 0 -1.590415 -0.357119 -0.215754 4 6 0 -1.101455 0.945053 0.305220 5 6 0 0.301580 0.862228 0.848247 6 6 0 0.474362 -0.343415 1.713431 7 1 0 0.153751 -2.478704 1.661154 8 1 0 -0.793936 -2.393802 -0.652356 9 1 0 0.647516 1.796889 1.324701 10 1 0 0.936654 -0.221979 2.686132 11 6 0 -1.801232 2.082922 0.294461 12 1 0 -2.804550 2.161208 -0.099543 13 6 0 -2.828706 -0.608460 -0.640087 14 1 0 -3.620086 0.128731 -0.646711 15 1 0 -1.429028 3.018710 0.683994 16 1 0 -3.145793 -1.572121 -1.014647 17 16 0 1.329860 0.487954 -0.681205 18 8 0 2.686856 0.231594 -0.219008 19 8 0 0.535179 -0.949898 -1.107029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463904 1.530003 0.000000 4 C 2.862942 2.499120 1.485310 0.000000 5 C 2.409030 2.641194 2.489689 1.506733 0.000000 6 C 1.343160 2.407651 2.825818 2.475158 1.493979 7 H 1.079928 2.241498 3.326563 3.890528 3.441584 8 H 2.216073 1.108030 2.230040 3.487043 3.748826 9 H 3.361173 3.745262 3.467144 2.196330 1.104659 10 H 2.158318 3.444805 3.850361 3.344337 2.226352 11 C 4.151824 3.776391 2.501712 1.335871 2.493710 12 H 4.840959 4.266811 2.798142 2.131526 3.497671 13 C 3.546769 2.510630 1.332890 2.508068 3.765203 14 H 4.438572 3.518068 2.131042 2.813549 4.260562 15 H 4.800130 4.626999 3.497401 2.133267 2.769910 16 H 3.900820 2.775789 2.129240 3.501076 4.613113 17 S 3.010497 2.684587 3.075516 2.663319 1.880602 18 O 3.440863 3.586034 4.317596 3.890390 2.688172 19 O 2.405515 1.446679 2.379897 2.874693 2.676093 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.377812 2.501529 0.000000 9 H 2.182199 4.317140 4.852672 0.000000 10 H 1.083793 2.599294 4.342494 2.452126 0.000000 11 C 3.616479 5.147644 4.685314 2.671999 4.304495 12 H 4.506804 5.777576 5.009619 3.752061 5.237955 13 C 4.064426 4.205779 2.707007 4.661568 5.038952 14 H 4.749495 5.134862 3.788183 4.988151 5.656388 15 H 3.998315 5.803585 5.611101 2.493068 4.484091 16 H 4.696558 4.343823 2.517468 5.586768 5.673184 17 S 2.675320 3.958654 3.579924 2.490495 3.463751 18 O 2.993340 4.159008 4.381370 2.998681 3.421808 19 O 2.885570 3.185212 2.014481 3.670255 3.883184 11 12 13 14 15 11 C 0.000000 12 H 1.080748 0.000000 13 C 3.028633 2.822026 0.000000 14 H 2.830706 2.257311 1.081562 0.000000 15 H 1.079801 1.800361 4.107146 3.863093 0.000000 16 H 4.108643 3.858965 1.081426 1.803671 5.187330 17 S 3.646860 4.497940 4.300870 4.963084 3.984967 18 O 4.882007 5.821788 5.595035 6.322264 5.052121 19 O 4.076885 4.674163 3.413259 4.317588 4.776581 16 17 18 19 16 H 0.000000 17 S 4.938276 0.000000 18 O 6.156803 1.456291 0.000000 19 O 3.734334 1.697133 2.610406 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 0.173036 -1.356181 1.340293 2 6 0 -0.400281 -1.457598 -0.050556 3 6 0 -1.525814 -0.429991 -0.185126 4 6 0 -1.072061 0.939640 0.167529 5 6 0 0.333768 0.963135 0.709136 6 6 0 0.541494 -0.120512 1.716376 7 1 0 0.279970 -2.253676 1.931320 8 1 0 -0.674143 -2.482709 -0.369737 9 1 0 0.654632 1.958817 1.064008 10 1 0 1.002116 0.133378 2.663991 11 6 0 -1.803065 2.047890 0.019321 12 1 0 -2.808919 2.049286 -0.375990 13 6 0 -2.757491 -0.765707 -0.568351 14 1 0 -3.568972 -0.056859 -0.662222 15 1 0 -1.456141 3.034605 0.287665 16 1 0 -3.048520 -1.776709 -0.818672 17 16 0 1.369069 0.429839 -0.767486 18 8 0 2.733521 0.269913 -0.284291 19 8 0 0.613648 -1.070866 -1.007250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654358 0.9798853 0.8638735 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 351.2296854486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001228 0.000029 0.000339 Ang= -0.15 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) = -0.340876682511E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 -0.000016800 -0.000001057 0.000029443 2 6 0.000035976 -0.000029679 -0.000053390 3 6 -0.000004667 -0.000001889 -0.000024659 4 6 0.000023691 0.000002318 0.000012524 5 6 -0.000007871 -0.000019423 0.000078302 6 6 0.000019728 0.000026612 -0.000003123 7 1 -0.000003904 -0.000003146 0.000004618 8 1 0.000003913 0.000008609 -0.000004514 9 1 -0.000004611 -0.000012931 0.000024713 10 1 0.000005730 0.000005103 -0.000001440 11 6 -0.000003877 0.000009255 0.000002176 12 1 0.000003570 0.000003723 -0.000019019 13 6 -0.000017938 -0.000001730 -0.000006151 14 1 -0.000008430 0.000001497 0.000009108 15 1 0.000001971 0.000000562 -0.000010690 16 1 -0.000000900 0.000001438 -0.000004082 17 16 -0.000032336 -0.000074624 -0.000087715 18 8 0.000033117 0.000039418 0.000000298 19 8 -0.000026362 0.000045945 0.000053598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087715 RMS 0.000026496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057153 RMS 0.000016269 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-07 DEPred=-5.96D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03464 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14166 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21015 0.21552 Eigenvalues --- 0.24945 0.25040 0.28060 0.29033 0.30751 Eigenvalues --- 0.31247 0.32018 0.32808 0.33168 0.34242 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51979 0.58137 0.59465 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.16399830D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45496 -0.32775 -0.31928 0.19206 Iteration 1 RMS(Cart)= 0.00201321 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R5 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A5 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A6 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80293 0.00000 -0.00010 0.00005 -0.00006 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79978 -0.00005 -0.00029 -0.00054 -0.00082 1.79896 A19 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A21 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D2 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D3 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D4 2.25750 0.00000 -0.00024 -0.00023 -0.00046 2.25703 D5 -0.00302 0.00000 -0.00023 -0.00017 -0.00039 -0.00341 D6 -2.01674 -0.00001 -0.00033 -0.00019 -0.00053 -2.01727 D7 -0.00210 0.00001 0.00047 -0.00025 0.00023 -0.00187 D8 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D9 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D10 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D11 0.94550 -0.00001 0.00096 0.00060 0.00156 0.94706 D12 -2.18907 -0.00001 0.00132 0.00076 0.00208 -2.18700 D13 -3.07246 0.00000 0.00088 0.00061 0.00149 -3.07097 D14 0.07616 0.00000 0.00123 0.00077 0.00201 0.07816 D15 -1.09586 -0.00001 0.00085 0.00070 0.00154 -1.09431 D16 2.05276 -0.00001 0.00120 0.00086 0.00206 2.05482 D17 -0.92443 0.00001 0.00049 -0.00014 0.00035 -0.92409 D18 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10988 D19 -3.06557 0.00000 0.00031 -0.00019 0.00013 -3.06545 D20 -0.10629 -0.00001 -0.00117 -0.00103 -0.00221 -0.10850 D21 3.02441 -0.00002 -0.00245 -0.00126 -0.00370 3.02071 D22 3.02801 -0.00001 -0.00154 -0.00120 -0.00274 3.02527 D23 -0.12448 -0.00002 -0.00281 -0.00142 -0.00424 -0.12872 D24 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D25 -0.00975 0.00000 -0.00064 0.00003 -0.00061 -0.01036 D26 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D27 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D28 -0.79131 0.00000 0.00096 0.00085 0.00181 -0.78950 D29 -3.04809 0.00000 0.00087 0.00078 0.00165 -3.04644 D30 1.15015 0.00001 0.00086 0.00088 0.00174 1.15189 D31 2.36088 0.00001 0.00220 0.00107 0.00327 2.36415 D32 0.10411 0.00001 0.00211 0.00100 0.00311 0.10721 D33 -1.98084 0.00002 0.00210 0.00110 0.00320 -1.97764 D34 0.00167 -0.00001 0.00087 -0.00057 0.00030 0.00197 D35 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D36 3.13134 -0.00002 -0.00052 -0.00082 -0.00133 3.13000 D37 -0.01848 0.00000 -0.00119 0.00036 -0.00083 -0.01930 D38 0.88572 -0.00002 -0.00053 -0.00018 -0.00071 0.88501 D39 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D40 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D41 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D42 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D43 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D44 -3.02474 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D45 -1.01984 -0.00002 0.00002 -0.00033 -0.00031 -1.02015 D46 -0.99641 -0.00003 -0.00026 -0.00050 -0.00076 -0.99717 D47 1.00849 -0.00001 0.00014 -0.00021 -0.00006 1.00842 D48 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D49 3.13961 0.00000 0.00022 -0.00029 -0.00007 3.13954 D50 -0.06911 0.00001 -0.00037 0.00024 -0.00013 -0.06924 D51 1.86599 0.00001 -0.00015 0.00021 0.00005 1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-2.893335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074384 -1.512951 1.185261 2 6 0 -0.493674 -1.423958 -0.208628 3 6 0 -1.590605 -0.357281 -0.215278 4 6 0 -1.101420 0.944971 0.305410 5 6 0 0.301119 0.861819 0.849621 6 6 0 0.474027 -0.344565 1.713691 7 1 0 0.153679 -2.479861 1.659659 8 1 0 -0.793058 -2.393161 -0.654360 9 1 0 0.646539 1.796024 1.327318 10 1 0 0.936072 -0.223809 2.686591 11 6 0 -1.800166 2.083466 0.291923 12 1 0 -2.802676 2.162117 -0.104086 13 6 0 -2.829456 -0.609032 -0.637720 14 1 0 -3.621247 0.127745 -0.642549 15 1 0 -1.427736 3.019520 0.680575 16 1 0 -3.146710 -1.572681 -1.012153 17 16 0 1.329670 0.489352 -0.680282 18 8 0 2.686987 0.233859 -0.218473 19 8 0 0.535271 -0.948168 -1.107250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463589 1.530066 0.000000 4 C 2.863220 2.499082 1.485354 0.000000 5 C 2.409065 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407663 2.825560 2.475518 1.493947 7 H 1.079933 2.241538 3.326148 3.890853 3.441617 8 H 2.216175 1.108000 2.230175 3.487028 3.748877 9 H 3.361080 3.745330 3.467151 2.196349 1.104648 10 H 2.158329 3.444825 3.850033 3.344763 2.226255 11 C 4.152855 3.776175 2.501683 1.335889 2.493762 12 H 4.842108 4.266421 2.798007 2.131526 3.497695 13 C 3.545789 2.510798 1.332887 2.508093 3.765115 14 H 4.437393 3.518207 2.131037 2.813541 4.260328 15 H 4.801497 4.626840 3.497409 2.133304 2.770053 16 H 3.899697 2.776035 2.129241 3.501108 4.613081 17 S 3.010849 2.684733 3.075877 2.662587 1.880759 18 O 3.442021 3.586789 4.318246 3.890007 2.688405 19 O 2.405619 1.446591 2.379939 2.873732 2.675859 6 7 8 9 10 6 C 0.000000 7 H 2.159869 0.000000 8 H 3.377857 2.501702 0.000000 9 H 2.182009 4.317008 4.852706 0.000000 10 H 1.083790 2.599327 4.342572 2.451770 0.000000 11 C 3.617833 5.148997 4.685073 2.672271 4.306385 12 H 4.508276 5.779168 5.009183 3.752336 5.240110 13 C 4.063506 4.204408 2.707454 4.661353 5.037722 14 H 4.748285 5.133209 3.788635 4.987738 5.654725 15 H 4.000138 5.805401 5.610881 2.493559 4.486745 16 H 4.695554 4.342132 2.518109 5.586594 5.671796 17 S 2.675566 3.959104 3.579878 2.490887 3.464008 18 O 2.994165 4.160445 4.382002 2.998875 3.422653 19 O 2.885445 3.185511 2.014342 3.670162 3.883112 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 C 3.028733 2.822188 0.000000 14 H 2.830975 2.258024 1.081571 0.000000 15 H 1.079792 1.800359 4.107202 3.863226 0.000000 16 H 4.108675 3.858971 1.081420 1.803674 5.187342 17 S 3.644483 4.495155 4.301928 4.964248 3.982081 18 O 4.880173 5.819592 5.596193 6.323362 5.049667 19 O 4.074648 4.671412 3.414215 4.318585 4.774124 16 17 18 19 16 H 0.000000 17 S 4.939645 0.000000 18 O 6.158371 1.456315 0.000000 19 O 3.735779 1.697007 2.610937 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 0.171780 -1.360352 1.336751 2 6 0 -0.401330 -1.457390 -0.054531 3 6 0 -1.526371 -0.428700 -0.185609 4 6 0 -1.071067 0.939834 0.169485 5 6 0 0.334313 0.960695 0.712316 6 6 0 0.541165 -0.126038 1.716358 7 1 0 0.277851 -2.259590 1.925288 8 1 0 -0.675642 -2.481342 -0.376926 9 1 0 0.655645 1.955040 1.070467 10 1 0 1.001829 0.124849 2.664750 11 6 0 -1.799998 2.049398 0.020731 12 1 0 -2.805067 2.052692 -0.376587 13 6 0 -2.758926 -0.762650 -0.567542 14 1 0 -3.570121 -0.053036 -0.658133 15 1 0 -1.451900 3.035400 0.290136 16 1 0 -3.051101 -1.772844 -0.819757 17 16 0 1.369283 0.431110 -0.766072 18 8 0 2.733891 0.269722 -0.283730 19 8 0 0.612682 -1.068185 -1.010001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654124 0.9799933 0.8638252 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 351.2281199214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001116 0.000001 0.000371 Ang= -0.13 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) = -0.340880388459E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 0.000007174 -0.000015580 0.000002970 2 6 -0.000018201 0.000017385 0.000000334 3 6 0.000002354 -0.000010224 0.000000106 4 6 0.000006835 0.000014640 -0.000030862 5 6 -0.000003258 -0.000022255 0.000067478 6 6 -0.000005505 0.000032317 -0.000014028 7 1 -0.000001945 0.000000606 0.000000801 8 1 -0.000007676 0.000001139 -0.000000927 9 1 0.000000787 -0.000004736 0.000003811 10 1 0.000008508 -0.000001921 0.000002403 11 6 0.000009194 -0.000007748 -0.000007825 12 1 -0.000000430 -0.000000792 0.000001316 13 6 -0.000007134 -0.000005287 0.000007256 14 1 -0.000001349 0.000002154 -0.000002726 15 1 -0.000000662 -0.000002550 0.000004308 16 1 0.000000223 0.000000731 -0.000004881 17 16 0.000010274 -0.000034069 -0.000034024 18 8 -0.000027971 0.000019348 -0.000007954 19 8 0.000028782 0.000016841 0.000012445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067478 RMS 0.000015723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031987 RMS 0.000007791 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.71D-07 DEPred=-2.89D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03577 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12301 Eigenvalues --- 0.14083 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17899 0.20810 0.21302 Eigenvalues --- 0.24961 0.25044 0.28103 0.28824 0.30712 Eigenvalues --- 0.31335 0.32049 0.32816 0.33167 0.34135 Eigenvalues --- 0.35552 0.35800 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51965 0.58226 0.59402 Eigenvalues --- 0.94189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.84748725D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28556 -0.25374 -0.13411 0.11803 -0.01575 Iteration 1 RMS(Cart)= 0.00036860 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R18 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A18 1.79896 -0.00002 -0.00034 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82066 0.00001 0.00019 -0.00001 0.00019 1.82084 A21 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D2 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D3 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D4 2.25703 0.00000 -0.00008 0.00007 -0.00002 2.25702 D5 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D6 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D7 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D8 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D9 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D10 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D11 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D12 -2.18700 0.00000 -0.00018 0.00029 0.00011 -2.18689 D13 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D14 0.07816 0.00000 -0.00012 0.00024 0.00011 0.07828 D15 -1.09431 0.00000 0.00007 0.00013 0.00019 -1.09412 D16 2.05482 0.00000 -0.00013 0.00029 0.00016 2.05498 D17 -0.92409 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D18 1.10988 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D19 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D20 -0.10850 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D21 3.02071 0.00000 -0.00028 -0.00009 -0.00036 3.02034 D22 3.02527 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D23 -0.12872 0.00000 -0.00008 -0.00025 -0.00033 -0.12905 D24 3.13189 0.00000 -0.00007 0.00010 0.00004 3.13192 D25 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D26 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D27 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D28 -0.78950 0.00001 0.00016 0.00021 0.00038 -0.78912 D29 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D30 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D31 2.36415 0.00000 0.00034 0.00011 0.00045 2.36460 D32 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D33 -1.97764 0.00001 0.00042 0.00008 0.00050 -1.97714 D34 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 D35 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D36 3.13000 0.00000 -0.00011 0.00009 -0.00003 3.12998 D37 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D38 0.88501 -0.00001 -0.00015 -0.00021 -0.00035 0.88466 D39 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D40 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D41 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D42 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D43 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D44 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D45 -1.02015 -0.00001 -0.00048 -0.00016 -0.00063 -1.02079 D46 -0.99717 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D47 1.00842 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D48 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D49 3.13954 0.00000 -0.00039 -0.00008 -0.00046 3.13908 D50 -0.06924 0.00001 0.00057 0.00021 0.00077 -0.06847 D51 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002358 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-4.667922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074284 -1.513148 1.185379 2 6 0 -0.493728 -1.424028 -0.208524 3 6 0 -1.590638 -0.357341 -0.215183 4 6 0 -1.101368 0.944917 0.305434 5 6 0 0.301047 0.861648 0.849950 6 6 0 0.474045 -0.344801 1.713822 7 1 0 0.153532 -2.480088 1.659723 8 1 0 -0.793160 -2.393176 -0.654341 9 1 0 0.646466 1.795760 1.327818 10 1 0 0.936295 -0.224157 2.686649 11 6 0 -1.799922 2.083511 0.291569 12 1 0 -2.802329 2.162246 -0.104686 13 6 0 -2.829518 -0.609049 -0.637592 14 1 0 -3.621272 0.127775 -0.642443 15 1 0 -1.427491 3.019532 0.680292 16 1 0 -3.146784 -1.572644 -1.012156 17 16 0 1.329261 0.489594 -0.680390 18 8 0 2.686907 0.235107 -0.219058 19 8 0 0.535372 -0.948253 -1.106990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 1.079933 2.241552 3.326178 3.890955 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344995 2.226202 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 4.842281 4.266354 2.797985 2.131515 3.497689 13 C 3.545797 2.510818 1.332895 2.508108 3.765125 14 H 4.437419 3.518226 2.131047 2.813558 4.260328 15 H 4.801627 4.626784 3.497393 2.133285 2.770034 16 H 3.899741 2.776080 2.129253 3.501126 4.613108 17 S 3.011152 2.684752 3.075635 2.662166 1.880848 18 O 3.443057 3.587378 4.318380 3.889724 2.688431 19 O 2.405548 1.446599 2.380004 2.873665 2.675867 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501734 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599330 4.342565 2.451630 0.000000 11 C 3.618070 5.149200 4.684980 2.672345 4.306811 12 H 4.508534 5.779404 5.009066 3.752408 5.240590 13 C 4.063557 4.204406 2.707423 4.661373 5.037863 14 H 4.748361 5.133231 3.788608 4.987754 5.654921 15 H 4.000345 5.805578 5.610795 2.493633 4.487146 16 H 4.695632 4.342175 2.518105 5.586624 5.671959 17 S 2.675792 3.959480 3.579904 2.491019 3.464220 18 O 2.994842 4.161742 4.382718 2.998643 3.423259 19 O 2.885289 3.185439 2.014371 3.670182 3.882880 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 C 3.028743 2.822198 0.000000 14 H 2.831007 2.258079 1.081577 0.000000 15 H 1.079790 1.800364 4.107200 3.863232 0.000000 16 H 4.108674 3.858957 1.081421 1.803677 5.187333 17 S 3.643770 4.494356 4.301661 4.963883 3.981422 18 O 4.879444 5.818820 5.596313 6.323283 5.048775 19 O 4.074452 4.671195 3.414363 4.318719 4.773942 16 17 18 19 16 H 0.000000 17 S 4.939421 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735925 1.696954 2.611105 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 0.171277 -1.361353 1.336231 2 6 0 -0.401732 -1.457390 -0.055165 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334553 0.960017 0.713196 6 6 0 0.541117 -0.127375 1.716508 7 1 0 0.277005 -2.260960 1.924267 8 1 0 -0.676372 -2.481054 -0.378189 9 1 0 0.656153 1.954014 1.072055 10 1 0 1.002003 0.122780 2.664996 11 6 0 -1.799090 2.049831 0.021329 12 1 0 -2.804033 2.053678 -0.376303 13 6 0 -2.759103 -0.761647 -0.567949 14 1 0 -3.570051 -0.051706 -0.658257 15 1 0 -1.450719 3.035571 0.291333 16 1 0 -3.051572 -1.771589 -0.820834 17 16 0 1.369111 0.431232 -0.765880 18 8 0 2.733944 0.270149 -0.284133 19 8 0 0.612608 -1.067986 -1.010218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651818 0.9800489 0.8638627 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 351.2264862836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000001 0.000105 Ang= -0.03 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) = -0.340880979375E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 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 0.000010286 -0.000009813 -0.000004556 2 6 -0.000018975 0.000011541 0.000011787 3 6 0.000001545 -0.000003746 -0.000004747 4 6 -0.000000489 -0.000004667 -0.000006021 5 6 -0.000003588 -0.000006579 0.000028396 6 6 -0.000005735 0.000017808 -0.000012763 7 1 -0.000000703 0.000002426 -0.000000760 8 1 -0.000001472 -0.000000646 -0.000002699 9 1 0.000000452 -0.000000570 -0.000002519 10 1 0.000003243 -0.000002487 0.000002383 11 6 -0.000006245 0.000001804 0.000005000 12 1 0.000000930 0.000001184 -0.000002391 13 6 0.000006178 0.000001877 -0.000003712 14 1 0.000000246 -0.000000726 0.000001843 15 1 0.000001418 0.000001914 -0.000000730 16 1 -0.000000800 -0.000000907 0.000003310 17 16 0.000019530 -0.000014860 -0.000003544 18 8 -0.000022889 0.000004452 -0.000007278 19 8 0.000017070 0.000001995 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028396 RMS 0.000008414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024423 RMS 0.000003851 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.91D-08 DEPred=-4.67D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12308 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20507 0.21314 Eigenvalues --- 0.24975 0.25051 0.28106 0.28680 0.30400 Eigenvalues --- 0.31431 0.32160 0.32817 0.33167 0.33887 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51872 0.58405 0.59602 Eigenvalues --- 0.93834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.06164520D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11404 -0.08281 -0.07359 0.04160 0.00077 Iteration 1 RMS(Cart)= 0.00006866 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D2 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D3 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D4 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D5 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D6 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D7 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D8 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D9 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D10 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D11 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D12 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D13 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D14 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D15 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D16 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D17 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D18 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D19 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D20 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D21 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D22 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D23 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D24 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D25 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D26 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D27 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D28 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D29 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D30 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D31 2.36460 0.00000 -0.00002 0.00008 0.00006 2.36467 D32 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D33 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D34 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D35 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D36 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D37 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D38 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D39 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D40 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D41 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D42 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D43 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D44 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D45 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D46 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D47 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D48 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D49 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.993104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,19) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,19) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,19) 106.1416 -DE/DX = 0.0 ! ! A9 A(8,2,19) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3265 -DE/DX = 0.0 ! ! A21 A(9,5,17) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5908 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.4292 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6929 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.8765 -DE/DX = 0.0 ! ! A28 A(3,13,14) 123.5851 -DE/DX = 0.0 ! ! A29 A(3,13,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(2,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,19) -115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -125.2993 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 4.4849 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -62.6885 -DE/DX = 0.0 ! ! D16 D(19,2,3,13) 117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -52.9815 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 63.5585 -DE/DX = 0.0 ! ! D19 D(8,2,19,17) -175.6715 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0528 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -7.3941 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) 179.446 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) -0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) -0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) 179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2133 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0233 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4819 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) 6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -113.2815 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) 0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) 179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) -1.1194 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -131.4791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -179.8558 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -2.0222 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -59.729 -DE/DX = 0.0 ! ! D43 D(17,5,6,10) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -173.4138 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -58.4868 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) -57.1788 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 57.7482 -DE/DX = 0.0 ! ! D48 D(9,5,17,18) 64.9288 -DE/DX = 0.0 ! ! D49 D(9,5,17,19) 179.8558 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) -3.9229 -DE/DX = 0.0 ! ! D51 D(18,17,19,2) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074284 -1.513148 1.185379 2 6 0 -0.493728 -1.424028 -0.208524 3 6 0 -1.590638 -0.357341 -0.215183 4 6 0 -1.101368 0.944917 0.305434 5 6 0 0.301047 0.861648 0.849950 6 6 0 0.474045 -0.344801 1.713822 7 1 0 0.153532 -2.480088 1.659723 8 1 0 -0.793160 -2.393176 -0.654341 9 1 0 0.646466 1.795760 1.327818 10 1 0 0.936295 -0.224157 2.686649 11 6 0 -1.799922 2.083511 0.291569 12 1 0 -2.802329 2.162246 -0.104686 13 6 0 -2.829518 -0.609049 -0.637592 14 1 0 -3.621272 0.127775 -0.642443 15 1 0 -1.427491 3.019532 0.680292 16 1 0 -3.146784 -1.572644 -1.012156 17 16 0 1.329261 0.489594 -0.680390 18 8 0 2.686907 0.235107 -0.219058 19 8 0 0.535372 -0.948253 -1.106990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 1.079933 2.241552 3.326178 3.890955 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344995 2.226202 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 4.842281 4.266354 2.797985 2.131515 3.497689 13 C 3.545797 2.510818 1.332895 2.508108 3.765125 14 H 4.437419 3.518226 2.131047 2.813558 4.260328 15 H 4.801627 4.626784 3.497393 2.133285 2.770034 16 H 3.899741 2.776080 2.129253 3.501126 4.613108 17 S 3.011152 2.684752 3.075635 2.662166 1.880848 18 O 3.443057 3.587378 4.318380 3.889724 2.688431 19 O 2.405548 1.446599 2.380004 2.873665 2.675867 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501734 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599330 4.342565 2.451630 0.000000 11 C 3.618070 5.149200 4.684980 2.672345 4.306811 12 H 4.508534 5.779404 5.009066 3.752408 5.240590 13 C 4.063557 4.204406 2.707423 4.661373 5.037863 14 H 4.748361 5.133231 3.788608 4.987754 5.654921 15 H 4.000345 5.805578 5.610795 2.493633 4.487146 16 H 4.695632 4.342175 2.518105 5.586624 5.671959 17 S 2.675792 3.959480 3.579904 2.491019 3.464220 18 O 2.994842 4.161742 4.382718 2.998643 3.423259 19 O 2.885289 3.185439 2.014371 3.670182 3.882880 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 C 3.028743 2.822198 0.000000 14 H 2.831007 2.258079 1.081577 0.000000 15 H 1.079790 1.800364 4.107200 3.863232 0.000000 16 H 4.108674 3.858957 1.081421 1.803677 5.187333 17 S 3.643770 4.494356 4.301661 4.963883 3.981422 18 O 4.879444 5.818820 5.596313 6.323283 5.048775 19 O 4.074452 4.671195 3.414363 4.318719 4.773942 16 17 18 19 16 H 0.000000 17 S 4.939421 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735925 1.696954 2.611105 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 0.171277 -1.361353 1.336231 2 6 0 -0.401732 -1.457390 -0.055165 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334553 0.960017 0.713196 6 6 0 0.541117 -0.127375 1.716508 7 1 0 0.277005 -2.260960 1.924267 8 1 0 -0.676372 -2.481054 -0.378189 9 1 0 0.656153 1.954014 1.072055 10 1 0 1.002003 0.122780 2.664996 11 6 0 -1.799090 2.049831 0.021329 12 1 0 -2.804033 2.053678 -0.376303 13 6 0 -2.759103 -0.761647 -0.567949 14 1 0 -3.570051 -0.051706 -0.658257 15 1 0 -1.450719 3.035571 0.291333 16 1 0 -3.051572 -1.771589 -0.820834 17 16 0 1.369111 0.431232 -0.765880 18 8 0 2.733944 0.270149 -0.284133 19 8 0 0.612608 -1.067986 -1.010218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651818 0.9800489 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840579 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 H 0.181509 10 H 0.154399 11 C -0.384550 12 H 0.165137 13 C -0.320848 14 H 0.159421 15 H 0.161806 16 H 0.158994 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 11 C -0.057606 13 C -0.002433 17 S 1.187507 18 O -0.659602 19 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264862836D+02 E-N=-6.304227948196D+02 KE=-3.450288717799D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|LCL114|28-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.0742835995,-1.5131475752,1.1853787908|C,-0.4937 275946,-1.4240276887,-0.2085242559|C,-1.5906382751,-0.3573405854,-0.21 51830429|C,-1.101368292,0.9449165999,0.305433847|C,0.3010472858,0.8616 484926,0.8499500529|C,0.4740449007,-0.3448011185,1.7138219053|H,0.1535 320497,-2.4800877712,1.659723065|H,-0.7931604522,-2.3931758193,-0.6543 405704|H,0.6464659596,1.7957600788,1.3278176013|H,0.936294738,-0.22415 70183,2.6866493164|C,-1.7999218661,2.0835109294,0.2915686194|H,-2.8023 292281,2.1622455084,-0.1046863021|C,-2.8295176229,-0.6090487571,-0.637 5920024|H,-3.6212720923,0.1277749032,-0.6424431149|H,-1.4274912839,3.0 195320503,0.6802915149|H,-3.1467843646,-1.5726437069,-1.0121564382|S,1 .3292609675,0.4895940974,-0.6803903202|O,2.6869074783,0.2351074834,-0. 2190576763|O,0.5353720928,-0.9482531029,-1.1069899898||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.795e-009|RMSF=8.414e-006|Dipo le=-1.4275626,0.4469793,0.2616637|PG=C01 [X(C8H8O2S1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 16:34:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0742835995,-1.5131475752,1.1853787908 C,0,-0.4937275946,-1.4240276887,-0.2085242559 C,0,-1.5906382751,-0.3573405854,-0.2151830429 C,0,-1.101368292,0.9449165999,0.305433847 C,0,0.3010472858,0.8616484926,0.8499500529 C,0,0.4740449007,-0.3448011185,1.7138219053 H,0,0.1535320497,-2.4800877712,1.659723065 H,0,-0.7931604522,-2.3931758193,-0.6543405704 H,0,0.6464659596,1.7957600788,1.3278176013 H,0,0.936294738,-0.2241570183,2.6866493164 C,0,-1.7999218661,2.0835109294,0.2915686194 H,0,-2.8023292281,2.1622455084,-0.1046863021 C,0,-2.8295176229,-0.6090487571,-0.6375920024 H,0,-3.6212720923,0.1277749032,-0.6424431149 H,0,-1.4274912839,3.0195320503,0.6802915149 H,0,-3.1467843646,-1.5726437069,-1.0121564382 S,0,1.3292609675,0.4895940974,-0.6803903202 O,0,2.6869074783,0.2351074834,-0.2190576763 O,0,0.5353720928,-0.9482531029,-1.1069899898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 109.0027 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 106.1416 calculate D2E/DX2 analytically ! ! A9 A(8,2,19) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5185 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(9,5,17) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 123.5851 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(2,19,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.3277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 62.7759 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 129.3175 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.1944 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,19) -115.5789 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -177.7654 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.1348 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2705 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -125.2993 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -175.9453 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 4.4849 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -62.6885 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,13) 117.7417 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -52.9815 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 63.5585 calculate D2E/DX2 analytically ! ! D19 D(8,2,19,17) -175.6715 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.2329 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 173.0528 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 173.3202 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,11) -7.3941 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,14) 179.446 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,16) -0.6043 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,14) -0.0629 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,16) 179.8868 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2133 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -174.5343 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 66.0233 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 135.4819 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) 6.1609 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -113.2815 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,12) 0.1163 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) 179.6625 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,12) 179.3344 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) -1.1194 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -131.4791 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -179.8558 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -2.0222 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -59.729 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,10) 118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -173.4138 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) -58.4868 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) -57.1788 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 57.7482 calculate D2E/DX2 analytically ! ! D48 D(9,5,17,18) 64.9288 calculate D2E/DX2 analytically ! ! D49 D(9,5,17,19) 179.8558 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,2) -3.9229 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,2) 106.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074284 -1.513148 1.185379 2 6 0 -0.493728 -1.424028 -0.208524 3 6 0 -1.590638 -0.357341 -0.215183 4 6 0 -1.101368 0.944917 0.305434 5 6 0 0.301047 0.861648 0.849950 6 6 0 0.474045 -0.344801 1.713822 7 1 0 0.153532 -2.480088 1.659723 8 1 0 -0.793160 -2.393176 -0.654341 9 1 0 0.646466 1.795760 1.327818 10 1 0 0.936295 -0.224157 2.686649 11 6 0 -1.799922 2.083511 0.291569 12 1 0 -2.802329 2.162246 -0.104686 13 6 0 -2.829518 -0.609049 -0.637592 14 1 0 -3.621272 0.127775 -0.642443 15 1 0 -1.427491 3.019532 0.680292 16 1 0 -3.146784 -1.572644 -1.012156 17 16 0 1.329261 0.489594 -0.680390 18 8 0 2.686907 0.235107 -0.219058 19 8 0 0.535372 -0.948253 -1.106990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 1.079933 2.241552 3.326178 3.890955 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344995 2.226202 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 4.842281 4.266354 2.797985 2.131515 3.497689 13 C 3.545797 2.510818 1.332895 2.508108 3.765125 14 H 4.437419 3.518226 2.131047 2.813558 4.260328 15 H 4.801627 4.626784 3.497393 2.133285 2.770034 16 H 3.899741 2.776080 2.129253 3.501126 4.613108 17 S 3.011152 2.684752 3.075635 2.662166 1.880848 18 O 3.443057 3.587378 4.318380 3.889724 2.688431 19 O 2.405548 1.446599 2.380004 2.873665 2.675867 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501734 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599330 4.342565 2.451630 0.000000 11 C 3.618070 5.149200 4.684980 2.672345 4.306811 12 H 4.508534 5.779404 5.009066 3.752408 5.240590 13 C 4.063557 4.204406 2.707423 4.661373 5.037863 14 H 4.748361 5.133231 3.788608 4.987754 5.654921 15 H 4.000345 5.805578 5.610795 2.493633 4.487146 16 H 4.695632 4.342175 2.518105 5.586624 5.671959 17 S 2.675792 3.959480 3.579904 2.491019 3.464220 18 O 2.994842 4.161742 4.382718 2.998643 3.423259 19 O 2.885289 3.185439 2.014371 3.670182 3.882880 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 C 3.028743 2.822198 0.000000 14 H 2.831007 2.258079 1.081577 0.000000 15 H 1.079790 1.800364 4.107200 3.863232 0.000000 16 H 4.108674 3.858957 1.081421 1.803677 5.187333 17 S 3.643770 4.494356 4.301661 4.963883 3.981422 18 O 4.879444 5.818820 5.596313 6.323283 5.048775 19 O 4.074452 4.671195 3.414363 4.318719 4.773942 16 17 18 19 16 H 0.000000 17 S 4.939421 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735925 1.696954 2.611105 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 0.171277 -1.361353 1.336231 2 6 0 -0.401732 -1.457390 -0.055165 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334553 0.960017 0.713196 6 6 0 0.541117 -0.127375 1.716508 7 1 0 0.277005 -2.260960 1.924267 8 1 0 -0.676372 -2.481054 -0.378189 9 1 0 0.656153 1.954014 1.072055 10 1 0 1.002003 0.122780 2.664996 11 6 0 -1.799090 2.049831 0.021329 12 1 0 -2.804033 2.053678 -0.376303 13 6 0 -2.759103 -0.761647 -0.567949 14 1 0 -3.570051 -0.051706 -0.658257 15 1 0 -1.450719 3.035571 0.291333 16 1 0 -3.051572 -1.771589 -0.820834 17 16 0 1.369111 0.431232 -0.765880 18 8 0 2.733944 0.270149 -0.284133 19 8 0 0.612608 -1.067986 -1.010218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651818 0.9800489 0.8638627 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 351.2264862836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Endo IRC product 71.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) = -0.340880979414E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840579 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 H 0.181509 10 H 0.154399 11 C -0.384550 12 H 0.165137 13 C -0.320848 14 H 0.159421 15 H 0.161806 16 H 0.158994 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 11 C -0.057606 13 C -0.002433 17 S 1.187507 18 O -0.659602 19 O -0.572709 APT charges: 1 1 C -0.387701 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005142 7 H 0.204253 8 H 0.105456 9 H 0.174033 10 H 0.172483 11 C -0.514757 12 H 0.186285 13 C -0.411256 14 H 0.174688 15 H 0.210540 16 H 0.206537 17 S 1.476253 18 O -0.775104 19 O -0.777551 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177625 11 C -0.117933 13 C -0.030031 17 S 1.476253 18 O -0.775104 19 O -0.777551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264862836D+02 E-N=-6.304227947782D+02 KE=-3.450288717762D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6218 -0.2294 -0.1784 0.6650 0.9593 1.2895 Low frequencies --- 61.5196 114.7518 173.0967 Diagonal vibrational polarizability: 21.1069486 26.0207641 22.2791185 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 -- 61.5196 114.7518 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 -0.01 -0.01 0.09 0.03 0.06 -0.05 0.03 0.00 0.10 3 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 6 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 8 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 9 1 0.05 0.03 -0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 10 1 0.04 0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 11 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 13 6 0.10 0.06 -0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 14 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 15 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 16 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 17 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 19 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 4 5 6 A A A Frequencies -- 217.1313 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 2 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 3 6 -0.04 0.00 0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 4 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 5 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 6 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 7 1 0.36 -0.05 -0.10 0.13 -0.01 -0.10 -0.20 0.04 0.10 8 1 -0.13 -0.03 0.10 0.01 0.00 -0.02 0.04 0.00 0.03 9 1 0.05 -0.02 -0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 10 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 11 6 0.06 0.03 -0.05 0.12 0.19 0.07 0.19 0.11 0.08 12 1 0.06 0.07 -0.04 0.15 0.35 -0.01 0.16 0.34 0.16 13 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 14 1 0.04 0.17 -0.15 0.06 -0.16 0.22 -0.09 -0.42 -0.16 15 1 0.13 0.03 -0.12 0.20 0.11 0.26 0.41 0.03 0.10 16 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 0.27 -0.33 0.01 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 18 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 19 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 8 1 0.09 -0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 9 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 11 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 13 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 14 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 15 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 16 1 -0.03 0.17 -0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 17 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 19 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7508 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 7 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 8 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 9 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 10 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 14 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 15 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 16 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 19 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 2 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 3 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 4 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 5 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 6 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 7 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 8 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 9 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 10 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 11 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 12 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 13 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 14 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 15 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 16 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 17 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 18 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 16 17 18 A A A Frequencies -- 629.4943 699.5868 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3100 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 8 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 9 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 10 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 13 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 14 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 15 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 16 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 8 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 9 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 10 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 11 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 13 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 14 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 15 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 16 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 22 23 24 A A A Frequencies -- 930.1072 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 8 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 9 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 10 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 13 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 14 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 15 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 16 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1027.2303 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1028 35.1285 108.4675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 8 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 9 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 10 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 12 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 13 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 14 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 15 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 16 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4482 1076.7637 1086.2637 Red. masses -- 1.7458 4.2552 1.6084 Frc consts -- 1.1764 2.9068 1.1182 IR Inten -- 36.4400 180.4231 53.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 7 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 8 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 9 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 10 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 13 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 14 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 15 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 16 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 19 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1242 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 8 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 9 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 10 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 15 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 16 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 34 35 36 A A A Frequencies -- 1198.2813 1230.0016 1262.9240 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1101 42.6329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 8 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 9 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 10 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 13 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 14 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 15 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 16 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2796 1313.6125 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9226 7.3899 18.6838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 2 6 0.05 0.00 0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 -0.03 0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 4 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 5 6 0.03 0.10 -0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 6 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 7 1 0.19 0.29 0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 8 1 0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 9 1 0.16 0.00 0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 10 1 0.07 0.63 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 11 6 0.02 0.02 0.01 0.02 0.01 0.01 0.02 -0.05 0.00 12 1 0.02 -0.29 -0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 13 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 14 1 0.16 0.20 0.09 0.39 0.47 0.18 0.24 0.33 0.12 15 1 0.09 -0.04 0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 16 1 0.16 -0.05 0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1956 1734.3113 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 8 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 9 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 10 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 11 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 12 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 13 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 14 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 15 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 16 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -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 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9756 2706.3467 2719.9505 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 8 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 9 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 13 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 15 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 16 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4583 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1013 70.6766 107.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 8 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 9 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 10 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 11 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 13 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 15 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 16 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2635 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4930 145.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 0.01 -0.06 0.04 8 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 9 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.04 0.01 10 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 0.02 0.01 0.05 11 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.05 0.01 12 1 -0.03 0.00 -0.01 0.29 0.00 0.12 -0.56 0.00 -0.22 13 6 0.01 0.00 0.00 0.05 0.02 0.02 0.03 0.01 0.01 14 1 -0.06 0.05 -0.01 -0.45 0.39 -0.05 -0.25 0.21 -0.03 15 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 0.21 0.58 0.16 16 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 -0.09 -0.31 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810321841.480812089.15275 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857720 -105.591303 Total V=0 0.100061D+17 16.000264 36.841969 Vib (Bot) 0.221755D-59 -59.654126 -137.358701 Vib (Bot) 1 0.335610D+01 0.525835 1.210779 Vib (Bot) 2 0.178298D+01 0.251147 0.578288 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912076D+00 -0.039969 -0.092032 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203858 5.074571 Vib (V=0) 1 0.389314D+01 0.590300 1.359216 Vib (V=0) 2 0.235176D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010287 -0.000009813 -0.000004555 2 6 -0.000018975 0.000011542 0.000011787 3 6 0.000001544 -0.000003746 -0.000004746 4 6 -0.000000488 -0.000004667 -0.000006023 5 6 -0.000003587 -0.000006579 0.000028395 6 6 -0.000005736 0.000017807 -0.000012763 7 1 -0.000000703 0.000002426 -0.000000760 8 1 -0.000001472 -0.000000646 -0.000002699 9 1 0.000000451 -0.000000570 -0.000002518 10 1 0.000003243 -0.000002486 0.000002383 11 6 -0.000006245 0.000001804 0.000005001 12 1 0.000000929 0.000001184 -0.000002390 13 6 0.000006178 0.000001876 -0.000003711 14 1 0.000000246 -0.000000726 0.000001843 15 1 0.000001418 0.000001914 -0.000000731 16 1 -0.000000800 -0.000000907 0.000003310 17 16 0.000019526 -0.000014862 -0.000003545 18 8 -0.000022888 0.000004452 -0.000007278 19 8 0.000017072 0.000001996 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028395 RMS 0.000008413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024421 RMS 0.000003851 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007171 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 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D2 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D3 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D4 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D5 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D6 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D7 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D8 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D9 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D10 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D11 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D12 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D13 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D14 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D15 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D16 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D17 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D18 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D19 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D20 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D21 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D22 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D23 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D24 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D25 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D26 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D27 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D28 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D29 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D30 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D31 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D32 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D33 -1.97714 0.00000 0.00000 0.00000 0.00000 -1.97713 D34 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D35 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D36 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D37 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D38 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D39 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D40 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D41 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D42 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D43 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D44 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D45 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D46 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D47 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D48 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D49 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.225663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,19) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,19) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,19) 106.1416 -DE/DX = 0.0 ! ! A9 A(8,2,19) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3265 -DE/DX = 0.0 ! ! A21 A(9,5,17) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5908 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.4292 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6929 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.8765 -DE/DX = 0.0 ! ! A28 A(3,13,14) 123.5851 -DE/DX = 0.0 ! ! A29 A(3,13,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(2,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,19) -115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -125.2993 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 4.4849 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -62.6885 -DE/DX = 0.0 ! ! D16 D(19,2,3,13) 117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -52.9815 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 63.5585 -DE/DX = 0.0 ! ! D19 D(8,2,19,17) -175.6715 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0528 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -7.3941 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) 179.446 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) -0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) -0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) 179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2133 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0233 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4819 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) 6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -113.2815 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) 0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) 179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) -1.1194 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -131.4791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -179.8558 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -2.0222 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -59.729 -DE/DX = 0.0 ! ! D43 D(17,5,6,10) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -173.4138 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -58.4868 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) -57.1788 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 57.7482 -DE/DX = 0.0 ! ! D48 D(9,5,17,18) 64.9288 -DE/DX = 0.0 ! ! D49 D(9,5,17,19) 179.8558 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) -3.9229 -DE/DX = 0.0 ! ! D51 D(18,17,19,2) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|LCL114|28-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0742835995,-1.5131475752,1.1853787908|C,-0 .4937275946,-1.4240276887,-0.2085242559|C,-1.5906382751,-0.3573405854, -0.2151830429|C,-1.101368292,0.9449165999,0.305433847|C,0.3010472858,0 .8616484926,0.8499500529|C,0.4740449007,-0.3448011185,1.7138219053|H,0 .1535320497,-2.4800877712,1.659723065|H,-0.7931604522,-2.3931758193,-0 .6543405704|H,0.6464659596,1.7957600788,1.3278176013|H,0.936294738,-0. 2241570183,2.6866493164|C,-1.7999218661,2.0835109294,0.2915686194|H,-2 .8023292281,2.1622455084,-0.1046863021|C,-2.8295176229,-0.6090487571,- 0.6375920024|H,-3.6212720923,0.1277749032,-0.6424431149|H,-1.427491283 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 16:34:17 2016.