Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10616. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Product Optimisation Non aromatic Xylylene Exo.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 -0.12 -1.25766 1.56588 C 0.45873 -1.98091 0.59393 C 0.67642 -1.24153 -0.70957 C 1.43503 0.05099 -0.41894 C 0.80265 0.84461 0.6643 C -0.41944 0.16671 1.23574 H -0.37453 -1.62709 2.55174 H 0.74807 -3.01865 0.66227 H 1.11325 -1.85476 -1.523 H -0.87861 0.73241 2.06581 C 1.22685 2.03815 1.08753 H 2.08382 2.54755 0.6703 C 2.53499 0.3926 -1.09079 H 2.96133 -0.20629 -1.88337 H 0.74046 2.60278 1.8692 H 3.08672 1.30486 -0.90565 S -1.60173 0.08492 -0.22332 O -1.71323 1.43682 -0.75281 O -0.63044 -0.89634 -1.21856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 estimate D2E/DX2 ! ! R2 R(1,6) 1.4925 estimate D2E/DX2 ! ! R3 R(1,7) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0795 estimate D2E/DX2 ! ! R6 R(3,4) 1.5266 estimate D2E/DX2 ! ! R7 R(3,9) 1.1084 estimate D2E/DX2 ! ! R8 R(3,19) 1.4443 estimate D2E/DX2 ! ! R9 R(4,5) 1.4843 estimate D2E/DX2 ! ! R10 R(4,13) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5098 estimate D2E/DX2 ! ! R12 R(5,11) 1.3355 estimate D2E/DX2 ! ! R13 R(6,10) 1.1045 estimate D2E/DX2 ! ! R14 R(6,17) 1.8797 estimate D2E/DX2 ! ! R15 R(11,12) 1.0807 estimate D2E/DX2 ! ! R16 R(11,15) 1.08 estimate D2E/DX2 ! ! R17 R(13,14) 1.081 estimate D2E/DX2 ! ! R18 R(13,16) 1.0821 estimate D2E/DX2 ! ! R19 R(17,18) 1.4562 estimate D2E/DX2 ! ! R20 R(17,19) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1324 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.2016 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.6655 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.9653 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.9835 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0344 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.7205 estimate D2E/DX2 ! ! A8 A(2,3,9) 114.723 estimate D2E/DX2 ! ! A9 A(2,3,19) 106.8559 estimate D2E/DX2 ! ! A10 A(4,3,9) 114.3484 estimate D2E/DX2 ! ! A11 A(4,3,19) 108.3226 estimate D2E/DX2 ! ! A12 A(9,3,19) 103.3089 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3282 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.0669 estimate D2E/DX2 ! ! A15 A(5,4,13) 125.6043 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.3952 estimate D2E/DX2 ! ! A17 A(4,5,11) 125.0151 estimate D2E/DX2 ! ! A18 A(6,5,11) 122.5757 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.4767 estimate D2E/DX2 ! ! A20 A(1,6,10) 113.9526 estimate D2E/DX2 ! ! A21 A(1,6,17) 104.8543 estimate D2E/DX2 ! ! A22 A(5,6,10) 113.0157 estimate D2E/DX2 ! ! A23 A(5,6,17) 103.5833 estimate D2E/DX2 ! ! A24 A(10,6,17) 110.1306 estimate D2E/DX2 ! ! A25 A(5,11,12) 123.4192 estimate D2E/DX2 ! ! A26 A(5,11,15) 123.6109 estimate D2E/DX2 ! ! A27 A(12,11,15) 112.9617 estimate D2E/DX2 ! ! A28 A(4,13,14) 123.5608 estimate D2E/DX2 ! ! A29 A(4,13,16) 123.3935 estimate D2E/DX2 ! ! A30 A(14,13,16) 113.0423 estimate D2E/DX2 ! ! A31 A(6,17,18) 106.8588 estimate D2E/DX2 ! ! A32 A(6,17,19) 96.8942 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4889 estimate D2E/DX2 ! ! A34 A(3,19,17) 116.6204 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.912 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.6024 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 178.3729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1127 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -50.4899 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -178.9941 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 60.5127 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 129.2448 estimate D2E/DX2 ! ! D9 D(7,1,6,10) 0.7406 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -119.7526 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 53.1305 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -177.4292 estimate D2E/DX2 ! ! D13 D(1,2,3,19) -63.5813 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -128.271 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 1.1692 estimate D2E/DX2 ! ! D16 D(8,2,3,19) 115.0171 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -51.0865 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 129.1747 estimate D2E/DX2 ! ! D19 D(9,3,4,5) 179.2662 estimate D2E/DX2 ! ! D20 D(9,3,4,13) -0.4727 estimate D2E/DX2 ! ! D21 D(19,3,4,5) 64.682 estimate D2E/DX2 ! ! D22 D(19,3,4,13) -115.0568 estimate D2E/DX2 ! ! D23 D(2,3,19,17) 59.534 estimate D2E/DX2 ! ! D24 D(4,3,19,17) -57.4412 estimate D2E/DX2 ! ! D25 D(9,3,19,17) -179.0843 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 1.2453 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -177.4166 estimate D2E/DX2 ! ! D28 D(13,4,5,6) -179.0269 estimate D2E/DX2 ! ! D29 D(13,4,5,11) 2.3112 estimate D2E/DX2 ! ! D30 D(3,4,13,14) 0.4485 estimate D2E/DX2 ! ! D31 D(3,4,13,16) 179.7262 estimate D2E/DX2 ! ! D32 D(5,4,13,14) -179.2544 estimate D2E/DX2 ! ! D33 D(5,4,13,16) 0.0233 estimate D2E/DX2 ! ! D34 D(4,5,6,1) 49.0562 estimate D2E/DX2 ! ! D35 D(4,5,6,10) 178.0675 estimate D2E/DX2 ! ! D36 D(4,5,6,17) -62.7676 estimate D2E/DX2 ! ! D37 D(11,5,6,1) -132.2443 estimate D2E/DX2 ! ! D38 D(11,5,6,10) -3.233 estimate D2E/DX2 ! ! D39 D(11,5,6,17) 115.9319 estimate D2E/DX2 ! ! D40 D(4,5,11,12) 0.2218 estimate D2E/DX2 ! ! D41 D(4,5,11,15) 179.1006 estimate D2E/DX2 ! ! D42 D(6,5,11,12) -178.3101 estimate D2E/DX2 ! ! D43 D(6,5,11,15) 0.5687 estimate D2E/DX2 ! ! D44 D(1,6,17,18) -168.8173 estimate D2E/DX2 ! ! D45 D(1,6,17,19) -53.8438 estimate D2E/DX2 ! ! D46 D(5,6,17,18) -52.9416 estimate D2E/DX2 ! ! D47 D(5,6,17,19) 62.0319 estimate D2E/DX2 ! ! D48 D(10,6,17,18) 68.1877 estimate D2E/DX2 ! ! D49 D(10,6,17,19) -176.8388 estimate D2E/DX2 ! ! D50 D(6,17,19,3) -3.332 estimate D2E/DX2 ! ! D51 D(18,17,19,3) 107.8634 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 -0.120001 -1.257663 1.565877 2 6 0 0.458725 -1.980912 0.593933 3 6 0 0.676415 -1.241528 -0.709566 4 6 0 1.435028 0.050985 -0.418939 5 6 0 0.802652 0.844612 0.664302 6 6 0 -0.419439 0.166710 1.235741 7 1 0 -0.374530 -1.627090 2.551741 8 1 0 0.748070 -3.018646 0.662268 9 1 0 1.113251 -1.854761 -1.523004 10 1 0 -0.878608 0.732405 2.065806 11 6 0 1.226851 2.038149 1.087534 12 1 0 2.083821 2.547549 0.670300 13 6 0 2.534985 0.392599 -1.090792 14 1 0 2.961329 -0.206290 -1.883365 15 1 0 0.740463 2.602782 1.869199 16 1 0 3.086719 1.304856 -0.905645 17 16 0 -1.601727 0.084920 -0.223317 18 8 0 -1.713228 1.436818 -0.752814 19 8 0 -0.630439 -0.896338 -1.218558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342642 0.000000 3 C 2.410846 1.514327 0.000000 4 C 2.840804 2.471373 1.526613 0.000000 5 C 2.466513 2.847248 2.501086 1.484303 0.000000 6 C 1.492478 2.407357 2.639744 2.488053 1.509834 7 H 1.083139 2.156969 3.448082 3.862043 3.325281 8 H 2.161277 1.079482 2.246155 3.326192 3.863644 9 H 3.379145 2.219401 1.108405 2.225841 3.488179 10 H 2.187644 3.364069 3.743955 3.462832 2.191675 11 C 3.592381 4.121469 3.780057 2.502323 1.335515 12 H 4.487597 4.811832 4.271057 2.800037 2.131062 13 C 4.102463 3.575291 2.503994 1.333414 2.507120 14 H 4.743127 3.943262 2.769540 2.130805 3.500698 15 H 3.966792 4.766123 4.629563 3.497094 2.132324 16 H 4.791448 4.466694 3.511707 2.130061 2.809541 17 S 2.683143 3.030020 2.680640 3.043238 2.673207 18 O 3.895501 4.267550 3.589680 3.455940 2.947639 19 O 2.853801 2.376490 1.444332 2.408934 2.937655 6 7 8 9 10 6 C 0.000000 7 H 2.225217 0.000000 8 H 3.440704 2.601301 0.000000 9 H 3.747820 4.343832 2.502678 0.000000 10 H 1.104470 2.461188 4.322775 4.851854 0.000000 11 C 2.496902 4.259378 5.097181 4.688556 2.663633 12 H 3.500633 5.197203 5.724231 5.013275 3.744085 13 C 3.767281 5.080597 4.231179 2.694209 4.661780 14 H 4.614926 5.728594 4.391823 2.502541 5.587684 15 H 2.771478 4.427289 5.749539 5.613885 2.481603 16 H 4.263104 5.703514 5.159486 3.776094 4.988090 17 S 1.879719 3.483954 3.992234 3.580873 2.486407 18 O 2.690988 4.701035 5.283143 4.406435 3.022814 19 O 2.682942 3.848979 3.153091 2.012888 3.674430 11 12 13 14 15 11 C 0.000000 12 H 1.080727 0.000000 13 C 3.027235 2.819362 0.000000 14 H 4.107574 3.856793 1.081022 0.000000 15 H 1.079993 1.801394 4.106917 5.186990 0.000000 16 H 2.823046 2.243589 1.082083 1.804223 3.858664 17 S 3.678898 4.521765 4.237873 4.864365 4.025432 18 O 3.520305 4.204350 4.387703 5.082266 3.775583 19 O 4.168789 4.774448 3.420174 3.717382 4.863893 16 17 18 19 16 H 0.000000 17 S 4.892376 0.000000 18 O 4.804192 1.456169 0.000000 19 O 4.331332 1.701991 2.613994 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 -0.346227 -1.011716 1.692888 2 6 0 0.159793 -1.921048 0.844509 3 6 0 0.484909 -1.394409 -0.537569 4 6 0 1.385207 -0.169682 -0.395959 5 6 0 0.832310 0.830091 0.551625 6 6 0 -0.470493 0.379753 1.167661 7 1 0 -0.659054 -1.212967 2.710152 8 1 0 0.323922 -2.966218 1.058900 9 1 0 0.860300 -2.157825 -1.248089 10 1 0 -0.873929 1.101180 1.900215 11 6 0 1.386684 2.013535 0.826819 12 1 0 2.304532 2.360589 0.373964 13 6 0 2.528899 -0.049943 -1.070958 14 1 0 2.895206 -0.795222 -1.763047 15 1 0 0.956914 2.730484 1.510680 16 1 0 3.180857 0.809907 -0.990271 17 16 0 -1.629364 0.237092 -0.305435 18 8 0 -1.572174 1.508811 -1.012463 19 8 0 -0.763503 -0.974172 -1.129992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575556 1.1251484 0.9672999 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 352.8827817149 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) = -0.323433285299E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90294 -0.86564 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49409 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40931 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250485 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045802 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.914674 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.413745 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 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821064 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 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 4.312974 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843090 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839195 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839249 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652842 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 6.572435 Mulliken charges: 1 1 C -0.095522 2 C -0.250485 3 C 0.156446 4 C -0.045802 5 C 0.085326 6 C -0.413745 7 H 0.149642 8 H 0.164211 9 H 0.148956 10 H 0.178936 11 C -0.357967 12 H 0.162671 13 C -0.312974 14 H 0.156910 15 H 0.160805 16 H 0.160751 17 S 1.177116 18 O -0.652842 19 O -0.572435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054120 2 C -0.086274 3 C 0.305402 4 C -0.045802 5 C 0.085326 6 C -0.234809 11 C -0.034490 13 C 0.004687 17 S 1.177116 18 O -0.652842 19 O -0.572435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7519 Y= -1.5061 Z= 3.4681 Tot= 3.8551 N-N= 3.528827817149D+02 E-N=-6.338403206722D+02 KE=-3.453725380809D+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 0.000049550 0.000064435 -0.000012893 2 6 0.000051851 0.000072755 -0.000035170 3 6 -0.000048552 0.000051192 -0.000033238 4 6 0.000093347 0.000109284 -0.000091884 5 6 0.000095326 0.000225458 0.000065781 6 6 -0.000000984 0.000053108 -0.000031279 7 1 0.000012191 0.000014180 -0.000013395 8 1 0.000006532 0.000019361 -0.000004919 9 1 -0.000009947 0.000010603 0.000000107 10 1 -0.000000475 0.000004382 -0.000004166 11 6 0.000102112 -0.000249422 0.000107909 12 1 0.000000283 -0.000033964 0.000021220 13 6 -0.000052818 -0.000032842 0.000113050 14 1 -0.000001594 -0.000000503 0.000010932 15 1 0.000025895 -0.000043575 -0.000007676 16 1 -0.000023697 -0.000040694 0.000010325 17 16 -0.000145565 0.000099921 0.000005781 18 8 -0.000087492 -0.000265380 -0.000145898 19 8 -0.000065962 -0.000058298 0.000045415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265380 RMS 0.000080398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337926 RMS 0.000100535 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10585 0.11366 0.12621 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58222 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.68684319D-05 EMin= 8.59046744D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00597827 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R2 2.82038 -0.00009 0.00000 -0.00024 -0.00024 2.82014 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R5 2.03993 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R6 2.88488 0.00004 0.00000 0.00014 0.00015 2.88503 R7 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R8 2.72939 0.00002 0.00000 -0.00012 -0.00012 2.72927 R9 2.80493 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R10 2.51979 -0.00015 0.00000 -0.00026 -0.00026 2.51953 R11 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R12 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R13 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R14 3.55215 0.00027 0.00000 0.00134 0.00134 3.55349 R15 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R16 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21630 0.00000 0.00000 -0.00033 -0.00033 3.21596 A1 2.02689 0.00003 0.00000 -0.00016 -0.00017 2.02673 A2 2.18518 -0.00001 0.00000 0.00011 0.00011 2.18529 A3 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A4 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A5 2.19883 0.00000 0.00000 -0.00001 -0.00001 2.19881 A6 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A7 1.89753 -0.00014 0.00000 -0.00076 -0.00076 1.89677 A8 2.00229 0.00003 0.00000 -0.00001 -0.00001 2.00228 A9 1.86499 -0.00012 0.00000 -0.00037 -0.00037 1.86462 A10 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A11 1.89059 0.00027 0.00000 0.00154 0.00154 1.89212 A12 1.80308 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A13 1.96050 0.00001 0.00000 0.00008 0.00008 1.96058 A14 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A15 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A16 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96159 A17 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A18 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A19 1.92818 -0.00016 0.00000 -0.00225 -0.00226 1.92593 A20 1.98885 0.00003 0.00000 -0.00025 -0.00025 1.98860 A21 1.83005 -0.00013 0.00000 -0.00086 -0.00086 1.82919 A22 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A23 1.80787 0.00029 0.00000 0.00345 0.00345 1.81132 A24 1.92214 0.00001 0.00000 0.00031 0.00031 1.92245 A25 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A26 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15654 0.00000 0.00000 0.00003 0.00003 2.15657 A29 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.86504 0.00034 0.00000 0.00239 0.00239 1.86742 A32 1.69112 -0.00008 0.00000 -0.00002 -0.00003 1.69110 A33 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 A34 2.03541 0.00006 0.00000 -0.00008 -0.00008 2.03533 D1 -0.03337 -0.00002 0.00000 -0.00135 -0.00135 -0.03472 D2 3.13465 -0.00001 0.00000 -0.00075 -0.00075 3.13390 D3 3.11319 -0.00001 0.00000 -0.00034 -0.00034 3.11285 D4 -0.00197 0.00000 0.00000 0.00026 0.00026 -0.00171 D5 -0.88121 -0.00012 0.00000 -0.00147 -0.00147 -0.88268 D6 -3.12404 0.00003 0.00000 0.00076 0.00076 -3.12328 D7 1.05615 0.00008 0.00000 0.00110 0.00110 1.05725 D8 2.25575 -0.00013 0.00000 -0.00241 -0.00241 2.25334 D9 0.01293 0.00003 0.00000 -0.00018 -0.00019 0.01274 D10 -2.09008 0.00008 0.00000 0.00016 0.00016 -2.08992 D11 0.92730 0.00011 0.00000 0.00135 0.00135 0.92865 D12 -3.09672 0.00001 0.00000 0.00057 0.00057 -3.09615 D13 -1.10970 -0.00008 0.00000 0.00013 0.00013 -1.10958 D14 -2.23875 0.00010 0.00000 0.00080 0.00079 -2.23796 D15 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D16 2.00743 -0.00009 0.00000 -0.00043 -0.00043 2.00700 D17 -0.89163 -0.00004 0.00000 0.00261 0.00261 -0.88902 D18 2.25452 -0.00009 0.00000 -0.00318 -0.00318 2.25134 D19 3.12879 0.00004 0.00000 0.00334 0.00334 3.13213 D20 -0.00825 0.00000 0.00000 -0.00244 -0.00244 -0.01069 D21 1.12891 -0.00011 0.00000 0.00259 0.00259 1.13151 D22 -2.00812 -0.00015 0.00000 -0.00319 -0.00319 -2.01132 D23 1.03906 0.00006 0.00000 0.00070 0.00070 1.03976 D24 -1.00254 0.00014 0.00000 0.00100 0.00100 -1.00154 D25 -3.12561 0.00002 0.00000 0.00043 0.00043 -3.12518 D26 0.02173 -0.00007 0.00000 -0.00543 -0.00543 0.01630 D27 -3.09650 -0.00011 0.00000 -0.01295 -0.01295 -3.10946 D28 -3.12461 -0.00003 0.00000 0.00060 0.00060 -3.12401 D29 0.04034 -0.00007 0.00000 -0.00692 -0.00692 0.03342 D30 0.00783 0.00002 0.00000 0.00310 0.00310 0.01093 D31 3.13681 0.00004 0.00000 0.00367 0.00367 3.14048 D32 -3.12858 -0.00003 0.00000 -0.00348 -0.00348 -3.13206 D33 0.00041 -0.00001 0.00000 -0.00292 -0.00292 -0.00251 D34 0.85619 0.00014 0.00000 0.00525 0.00525 0.86144 D35 3.10786 0.00002 0.00000 0.00296 0.00296 3.11082 D36 -1.09550 0.00021 0.00000 0.00544 0.00545 -1.09006 D37 -2.30810 0.00017 0.00000 0.01256 0.01256 -2.29554 D38 -0.05643 0.00006 0.00000 0.01026 0.01026 -0.04617 D39 2.02339 0.00024 0.00000 0.01275 0.01275 2.03614 D40 0.00387 0.00000 0.00000 0.00327 0.00327 0.00714 D41 3.12589 0.00004 0.00000 0.00496 0.00496 3.13086 D42 -3.11210 -0.00005 0.00000 -0.00497 -0.00498 -3.11707 D43 0.00993 0.00000 0.00000 -0.00328 -0.00328 0.00664 D44 -2.94642 0.00007 0.00000 0.00005 0.00005 -2.94637 D45 -0.93975 -0.00003 0.00000 -0.00019 -0.00019 -0.93994 D46 -0.92401 -0.00005 0.00000 -0.00137 -0.00137 -0.92538 D47 1.08266 -0.00014 0.00000 -0.00161 -0.00162 1.08105 D48 1.19010 0.00010 0.00000 0.00070 0.00070 1.19080 D49 -3.08642 0.00000 0.00000 0.00046 0.00046 -3.08596 D50 -0.05815 -0.00001 0.00000 -0.00057 -0.00057 -0.05873 D51 1.88257 0.00029 0.00000 0.00184 0.00183 1.88441 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018162 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-8.443850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119874 -1.253543 1.565657 2 6 0 0.460756 -1.977446 0.595276 3 6 0 0.675703 -1.240829 -0.710171 4 6 0 1.432179 0.053641 -0.422292 5 6 0 0.801163 0.846356 0.662324 6 6 0 -0.422124 0.169394 1.232476 7 1 0 -0.373184 -1.621246 2.552446 8 1 0 0.752879 -3.014219 0.665943 9 1 0 1.113613 -1.854986 -1.522312 10 1 0 -0.882091 0.735831 2.061591 11 6 0 1.232173 2.034507 1.093149 12 1 0 2.092711 2.541067 0.679911 13 6 0 2.532986 0.394360 -1.092935 14 1 0 2.960168 -0.205236 -1.884505 15 1 0 0.749260 2.596644 1.878677 16 1 0 3.084959 1.306310 -0.907372 17 16 0 -1.605596 0.080429 -0.226116 18 8 0 -1.722799 1.429219 -0.761977 19 8 0 -0.632546 -0.901096 -1.219068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342686 0.000000 3 C 2.410912 1.514265 0.000000 4 C 2.840693 2.470713 1.526690 0.000000 5 C 2.464527 2.845036 2.501164 1.484240 0.000000 6 C 1.492351 2.407160 2.639664 2.487989 1.509895 7 H 1.083109 2.157046 3.448123 3.861820 3.322757 8 H 2.161288 1.079457 2.246009 3.325277 3.860878 9 H 3.379168 2.219324 1.108389 2.225845 3.488195 10 H 2.187357 3.363805 3.743871 3.462788 2.191691 11 C 3.586442 4.115669 3.780139 2.502078 1.335322 12 H 4.480975 4.804935 4.271179 2.799721 2.130833 13 C 4.101385 3.573466 2.503967 1.333277 2.506879 14 H 4.742280 3.941713 2.769529 2.130689 3.500497 15 H 3.959459 4.759480 4.629659 3.496813 2.132069 16 H 4.789538 4.464017 3.511598 2.129827 2.809133 17 S 2.682779 3.029743 2.680365 3.044220 2.677398 18 O 3.896724 4.267952 3.589520 3.458537 2.956137 19 O 2.853374 2.376065 1.444268 2.410282 2.940874 6 7 8 9 10 6 C 0.000000 7 H 2.225109 0.000000 8 H 3.440491 2.601401 0.000000 9 H 3.747726 4.343829 2.502480 0.000000 10 H 1.104469 2.460841 4.322480 4.851754 0.000000 11 C 2.496950 4.251030 5.089388 4.688587 2.663560 12 H 3.500651 5.187666 5.714590 5.013352 3.743977 13 C 3.767070 5.079104 4.228575 2.694168 4.661586 14 H 4.614738 5.727378 4.389452 2.502524 5.587506 15 H 2.771509 4.416384 5.740429 5.613955 2.481409 16 H 4.262764 5.700849 5.155666 3.775996 4.987752 17 S 1.880429 3.483525 3.991869 3.580509 2.487291 18 O 2.693837 4.702362 5.283188 4.405603 3.026568 19 O 2.683335 3.848403 3.152452 2.012693 3.674850 11 12 13 14 15 11 C 0.000000 12 H 1.080691 0.000000 13 C 3.026741 2.818718 0.000000 14 H 4.107169 3.856279 1.081010 0.000000 15 H 1.079934 1.801385 4.106362 5.186538 0.000000 16 H 2.822264 2.242465 1.082016 1.804198 3.857787 17 S 3.689419 4.533552 4.240022 4.866010 4.038173 18 O 3.541147 4.227689 4.392285 5.085439 3.800922 19 O 4.176276 4.783474 3.422675 3.719492 4.872329 16 17 18 19 16 H 0.000000 17 S 4.895733 0.000000 18 O 4.811526 1.456063 0.000000 19 O 4.334701 1.701813 2.613035 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 -0.339979 -0.998363 1.699269 2 6 0 0.159923 -1.913931 0.853906 3 6 0 0.477621 -1.396973 -0.533473 4 6 0 1.381907 -0.173723 -0.404208 5 6 0 0.839003 0.831370 0.543426 6 6 0 -0.463794 0.389970 1.166056 7 1 0 -0.647383 -1.192463 2.719540 8 1 0 0.323497 -2.957968 1.074039 9 1 0 0.847318 -2.165716 -1.241205 10 1 0 -0.861361 1.116771 1.896504 11 6 0 1.405706 2.008514 0.819585 12 1 0 2.325992 2.347160 0.365397 13 6 0 2.523578 -0.062405 -1.083785 14 1 0 2.884152 -0.812698 -1.773443 15 1 0 0.985349 2.727732 1.506813 16 1 0 3.179741 0.794715 -1.009258 17 16 0 -1.632334 0.239396 -0.299499 18 8 0 -1.579105 1.504706 -1.018023 19 8 0 -0.773864 -0.979033 -1.120858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589813 1.1216315 0.9667600 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 352.8245299775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002496 -0.002413 0.001578 Ang= 0.44 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) = -0.323537711555E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 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 0.000093430 -0.000113788 0.000000126 2 6 -0.000031424 -0.000036423 0.000048016 3 6 -0.000062105 0.000082869 -0.000118659 4 6 0.000008677 -0.000114792 0.000072486 5 6 -0.000047902 0.000001820 0.000073610 6 6 -0.000140453 0.000209555 -0.000239693 7 1 0.000001082 -0.000010198 -0.000007978 8 1 0.000008670 0.000000457 0.000005815 9 1 0.000004257 0.000010542 -0.000020199 10 1 -0.000053135 0.000039351 -0.000082430 11 6 0.000117368 -0.000049845 0.000149334 12 1 -0.000017402 0.000018083 -0.000017457 13 6 0.000036771 0.000002603 -0.000017300 14 1 -0.000010617 0.000010766 -0.000026340 15 1 -0.000014406 0.000013672 -0.000029251 16 1 -0.000018275 0.000020632 -0.000028523 17 16 0.000007994 0.000154279 0.000229713 18 8 0.000045133 -0.000236671 -0.000011209 19 8 0.000072334 -0.000002912 0.000019938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239693 RMS 0.000083324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218742 RMS 0.000049458 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= -1.04D-05 DEPred=-8.44D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.2876D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00635 0.01204 0.01257 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07706 0.08235 0.10414 0.11293 0.12081 Eigenvalues --- 0.13431 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18317 0.20707 0.22686 Eigenvalues --- 0.24997 0.25029 0.28305 0.28586 0.29780 Eigenvalues --- 0.31330 0.32101 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37471 0.51661 0.58386 0.59011 Eigenvalues --- 0.93064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.54646404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31410 -0.31410 Iteration 1 RMS(Cart)= 0.00478757 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R2 2.82014 0.00015 -0.00008 0.00062 0.00054 2.82067 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R5 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R6 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R7 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R8 2.72927 -0.00008 -0.00004 -0.00040 -0.00043 2.72884 R9 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R10 2.51953 0.00005 -0.00008 0.00014 0.00006 2.51958 R11 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R12 2.52339 0.00004 -0.00011 0.00013 0.00002 2.52341 R13 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R14 3.55349 -0.00018 0.00042 -0.00114 -0.00072 3.55278 R15 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R16 2.04078 -0.00001 -0.00003 -0.00002 -0.00005 2.04072 R17 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75121 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A3 2.07115 0.00000 0.00001 0.00011 0.00013 2.07128 A4 2.00663 -0.00002 0.00003 -0.00009 -0.00005 2.00658 A5 2.19881 0.00001 0.00000 0.00002 0.00001 2.19882 A6 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A7 1.89677 -0.00003 -0.00024 0.00005 -0.00019 1.89659 A8 2.00228 0.00002 0.00000 0.00033 0.00032 2.00260 A9 1.86462 -0.00005 -0.00012 -0.00035 -0.00046 1.86416 A10 1.99568 -0.00001 -0.00002 -0.00004 -0.00007 1.99561 A11 1.89212 0.00006 0.00048 0.00009 0.00057 1.89270 A12 1.80291 0.00001 -0.00005 -0.00013 -0.00018 1.80273 A13 1.96058 0.00002 0.00002 0.00020 0.00021 1.96079 A14 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A15 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A16 1.96159 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A17 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18202 A18 2.13958 0.00000 0.00007 0.00004 0.00011 2.13970 A19 1.92593 -0.00006 -0.00071 -0.00110 -0.00181 1.92412 A20 1.98860 0.00006 -0.00008 0.00073 0.00065 1.98925 A21 1.82919 -0.00006 -0.00027 -0.00017 -0.00044 1.82876 A22 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A23 1.81132 0.00013 0.00108 0.00154 0.00262 1.81394 A24 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A25 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A26 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A29 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 1.86742 0.00006 0.00075 0.00037 0.00112 1.86854 A32 1.69110 0.00002 -0.00001 0.00022 0.00021 1.69131 A33 1.94503 -0.00010 -0.00026 -0.00114 -0.00140 1.94363 A34 2.03533 0.00002 -0.00003 -0.00004 -0.00006 2.03526 D1 -0.03472 0.00000 -0.00042 -0.00067 -0.00109 -0.03581 D2 3.13390 0.00001 -0.00024 -0.00040 -0.00064 3.13326 D3 3.11285 -0.00001 -0.00011 -0.00051 -0.00061 3.11224 D4 -0.00171 -0.00001 0.00008 -0.00024 -0.00016 -0.00187 D5 -0.88268 -0.00005 -0.00046 -0.00079 -0.00124 -0.88392 D6 -3.12328 -0.00002 0.00024 -0.00044 -0.00020 -3.12348 D7 1.05725 0.00003 0.00035 0.00043 0.00077 1.05802 D8 2.25334 -0.00004 -0.00076 -0.00093 -0.00169 2.25165 D9 0.01274 -0.00001 -0.00006 -0.00059 -0.00065 0.01209 D10 -2.08992 0.00004 0.00005 0.00028 0.00033 -2.08959 D11 0.92865 0.00003 0.00042 0.00025 0.00067 0.92933 D12 -3.09615 0.00001 0.00018 0.00050 0.00068 -3.09547 D13 -1.10958 -0.00001 0.00004 0.00031 0.00034 -1.10923 D14 -2.23796 0.00002 0.00025 0.00001 0.00025 -2.23770 D15 0.02043 0.00000 0.00001 0.00026 0.00026 0.02069 D16 2.00700 -0.00001 -0.00013 0.00006 -0.00008 2.00692 D17 -0.88902 -0.00003 0.00082 0.00211 0.00293 -0.88609 D18 2.25134 0.00001 -0.00100 0.00442 0.00342 2.25476 D19 3.13213 -0.00002 0.00105 0.00165 0.00270 3.13483 D20 -0.01069 0.00001 -0.00077 0.00396 0.00319 -0.00750 D21 1.13151 -0.00006 0.00081 0.00178 0.00259 1.13410 D22 -2.01132 -0.00003 -0.00100 0.00409 0.00308 -2.00823 D23 1.03976 0.00002 0.00022 0.00083 0.00105 1.04082 D24 -1.00154 0.00005 0.00031 0.00091 0.00122 -1.00032 D25 -3.12518 0.00002 0.00014 0.00098 0.00112 -3.12406 D26 0.01630 -0.00005 -0.00171 -0.00371 -0.00542 0.01088 D27 -3.10946 -0.00003 -0.00407 -0.00451 -0.00858 -3.11804 D28 -3.12401 -0.00008 0.00019 -0.00612 -0.00593 -3.12994 D29 0.03342 -0.00006 -0.00217 -0.00691 -0.00909 0.02433 D30 0.01093 0.00000 0.00097 -0.00021 0.00076 0.01169 D31 3.14048 -0.00005 0.00115 -0.00283 -0.00168 3.13880 D32 -3.13206 0.00004 -0.00109 0.00241 0.00132 -3.13074 D33 -0.00251 -0.00001 -0.00092 -0.00021 -0.00112 -0.00363 D34 0.86144 0.00005 0.00165 0.00316 0.00480 0.86625 D35 3.11082 0.00007 0.00093 0.00322 0.00415 3.11497 D36 -1.09006 0.00009 0.00171 0.00304 0.00475 -1.08530 D37 -2.29554 0.00003 0.00394 0.00393 0.00787 -2.28767 D38 -0.04617 0.00005 0.00322 0.00399 0.00722 -0.03895 D39 2.03614 0.00007 0.00400 0.00382 0.00782 2.04397 D40 0.00714 0.00001 0.00103 0.00165 0.00268 0.00982 D41 3.13086 -0.00004 0.00156 -0.00093 0.00062 3.13148 D42 -3.11707 0.00004 -0.00156 0.00078 -0.00079 -3.11786 D43 0.00664 -0.00002 -0.00103 -0.00181 -0.00284 0.00380 D44 -2.94637 0.00007 0.00001 0.00145 0.00146 -2.94491 D45 -0.93994 -0.00002 -0.00006 0.00040 0.00034 -0.93960 D46 -0.92538 0.00002 -0.00043 0.00079 0.00036 -0.92502 D47 1.08105 -0.00006 -0.00051 -0.00025 -0.00076 1.08028 D48 1.19080 0.00005 0.00022 0.00120 0.00142 1.19222 D49 -3.08596 -0.00003 0.00015 0.00015 0.00030 -3.08566 D50 -0.05873 0.00002 -0.00018 -0.00087 -0.00105 -0.05977 D51 1.88441 0.00007 0.00058 -0.00068 -0.00010 1.88430 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015488 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-2.601386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121053 -1.251299 1.565988 2 6 0 0.461614 -1.976071 0.597433 3 6 0 0.676444 -1.241404 -0.709293 4 6 0 1.431376 0.054329 -0.422982 5 6 0 0.801304 0.846433 0.662794 6 6 0 -0.424065 0.171165 1.230215 7 1 0 -0.375062 -1.617773 2.553039 8 1 0 0.755035 -3.012334 0.670141 9 1 0 1.115425 -1.856212 -1.520388 10 1 0 -0.885912 0.738937 2.057315 11 6 0 1.236770 2.031037 1.098900 12 1 0 2.099358 2.536084 0.688106 13 6 0 2.530063 0.396842 -1.096241 14 1 0 2.955946 -0.201707 -1.889323 15 1 0 0.754750 2.592426 1.885471 16 1 0 3.080154 1.310380 -0.912973 17 16 0 -1.606143 0.078245 -0.228771 18 8 0 -1.723665 1.424790 -0.769675 19 8 0 -0.632000 -0.904712 -1.219056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342719 0.000000 3 C 2.411017 1.514404 0.000000 4 C 2.840898 2.470670 1.526702 0.000000 5 C 2.463125 2.843623 2.501455 1.484361 0.000000 6 C 1.492637 2.407377 2.639728 2.487845 1.509796 7 H 1.083094 2.157035 3.448207 3.862104 3.321020 8 H 2.161323 1.079456 2.246154 3.325174 3.859052 9 H 3.379426 2.219685 1.108408 2.225824 3.488445 10 H 2.188025 3.364275 3.743905 3.462713 2.191562 11 C 3.582679 4.112086 3.780529 2.502273 1.335330 12 H 4.477183 4.801038 4.271630 2.799968 2.130846 13 C 4.102713 3.574595 2.503893 1.333307 2.506979 14 H 4.744338 3.943858 2.769399 2.130733 3.500626 15 H 3.955165 4.755643 4.630031 3.496958 2.132041 16 H 4.791156 4.465292 3.511539 2.129841 2.809172 17 S 2.682227 3.029595 2.680034 3.043815 2.679702 18 O 3.896812 4.267351 3.587863 3.457259 2.960056 19 O 2.852659 2.375592 1.444039 2.410604 2.943166 6 7 8 9 10 6 C 0.000000 7 H 2.225435 0.000000 8 H 3.440731 2.601389 0.000000 9 H 3.747813 4.344101 2.502982 0.000000 10 H 1.104428 2.461867 4.323077 4.851815 0.000000 11 C 2.496946 4.245744 5.084437 4.688934 2.663431 12 H 3.500627 5.182205 5.708981 5.013764 3.743836 13 C 3.766989 5.080913 4.230049 2.693947 4.661634 14 H 4.614653 5.730222 4.392550 2.502203 5.587543 15 H 2.771547 4.409978 5.735013 5.614298 2.481276 16 H 4.262701 5.703143 5.157353 3.775767 4.987869 17 S 1.880049 3.482887 3.991853 3.580130 2.486249 18 O 2.694457 4.702802 5.282528 4.403291 3.027226 19 O 2.683221 3.847489 3.151985 2.012374 3.674324 11 12 13 14 15 11 C 0.000000 12 H 1.080686 0.000000 13 C 3.026854 2.818822 0.000000 14 H 4.107333 3.856472 1.081025 0.000000 15 H 1.079905 1.801340 4.106450 5.186666 0.000000 16 H 2.822241 2.242268 1.082007 1.804187 3.857776 17 S 3.695708 4.540085 4.238185 4.862968 4.045361 18 O 3.552926 4.239765 4.388340 5.079160 3.815196 19 O 4.181368 4.789223 3.421662 3.717100 4.877616 16 17 18 19 16 H 0.000000 17 S 4.893636 0.000000 18 O 4.807317 1.455875 0.000000 19 O 4.333637 1.701711 2.611561 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 -0.341422 -0.990511 1.702564 2 6 0 0.153548 -1.910892 0.859476 3 6 0 0.470014 -1.399982 -0.530575 4 6 0 1.379502 -0.179945 -0.407437 5 6 0 0.844992 0.828952 0.541117 6 6 0 -0.460289 0.396802 1.164793 7 1 0 -0.647766 -1.179988 2.724007 8 1 0 0.313680 -2.954751 1.082950 9 1 0 0.834956 -2.172419 -1.236780 10 1 0 -0.853965 1.128113 1.892779 11 6 0 1.422331 2.000356 0.819683 12 1 0 2.345003 2.332133 0.365280 13 6 0 2.518144 -0.073955 -1.092978 14 1 0 2.871987 -0.826266 -1.783948 15 1 0 1.008180 2.722172 1.507909 16 1 0 3.177216 0.781393 -1.024104 17 16 0 -1.632405 0.245625 -0.297353 18 8 0 -1.575092 1.506558 -1.022843 19 8 0 -0.781375 -0.979724 -1.115943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589603 1.1201755 0.9673125 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 352.8110919875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001172 -0.001052 0.002330 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323571032904E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9991 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 0.000075319 -0.000089280 0.000001634 2 6 -0.000071086 -0.000021246 0.000041265 3 6 0.000016613 0.000009815 -0.000002715 4 6 -0.000006083 -0.000047072 0.000050277 5 6 0.000043707 -0.000009571 0.000023524 6 6 -0.000128894 0.000044362 -0.000183418 7 1 0.000001431 0.000007852 -0.000007282 8 1 0.000006066 0.000005712 0.000004545 9 1 0.000025183 -0.000007499 0.000012010 10 1 -0.000034717 0.000012635 -0.000020396 11 6 -0.000015310 0.000014474 -0.000022908 12 1 0.000015449 -0.000010064 0.000020330 13 6 -0.000089190 0.000075595 -0.000103317 14 1 0.000019525 -0.000019873 0.000018342 15 1 0.000007398 -0.000001675 0.000005780 16 1 0.000019024 -0.000001116 0.000015039 17 16 0.000008852 0.000077671 0.000224921 18 8 0.000043984 -0.000041699 -0.000004301 19 8 0.000062729 0.000000979 -0.000073331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224921 RMS 0.000056379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183545 RMS 0.000026818 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= -3.33D-06 DEPred=-2.60D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1701D-02 Trust test= 1.28D+00 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00383 0.01210 0.01284 0.01397 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02971 Eigenvalues --- 0.03285 0.04952 0.05274 0.05325 0.06996 Eigenvalues --- 0.07796 0.08418 0.10458 0.11241 0.12610 Eigenvalues --- 0.13493 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18467 0.20727 0.23236 Eigenvalues --- 0.24998 0.25030 0.28356 0.28667 0.29797 Eigenvalues --- 0.31377 0.32232 0.32773 0.33206 0.34088 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51626 0.58389 0.59009 Eigenvalues --- 0.92963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.54918817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38820 -0.38555 -0.00265 Iteration 1 RMS(Cart)= 0.00388393 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R2 2.82067 0.00008 0.00021 0.00012 0.00033 2.82101 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R5 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R6 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R7 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R8 2.72884 -0.00001 -0.00017 -0.00004 -0.00021 2.72863 R9 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R12 2.52341 0.00001 0.00000 -0.00005 -0.00004 2.52337 R13 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R14 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R16 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00002 0.00002 2.04472 R19 2.75121 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R20 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00011 2.02653 A2 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A3 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A4 2.00658 -0.00001 -0.00002 0.00003 0.00000 2.00658 A5 2.19882 0.00000 0.00000 -0.00002 -0.00001 2.19881 A6 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A7 1.89659 0.00002 -0.00007 0.00050 0.00043 1.89701 A8 2.00260 0.00000 0.00013 -0.00014 -0.00001 2.00259 A9 1.86416 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A10 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A11 1.89270 -0.00004 0.00023 -0.00054 -0.00031 1.89239 A12 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A13 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A14 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A15 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A16 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A17 2.18202 0.00000 0.00005 0.00001 0.00006 2.18208 A18 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A19 1.92412 -0.00001 -0.00071 -0.00044 -0.00115 1.92297 A20 1.98925 0.00001 0.00025 0.00001 0.00026 1.98951 A21 1.82876 0.00002 -0.00017 0.00028 0.00011 1.82887 A22 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A23 1.81394 0.00001 0.00103 0.00043 0.00146 1.81539 A24 1.92160 -0.00003 -0.00033 -0.00029 -0.00062 1.92097 A25 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A26 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A29 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.86854 -0.00002 0.00044 -0.00004 0.00040 1.86894 A32 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A33 1.94363 -0.00003 -0.00055 -0.00054 -0.00109 1.94254 A34 2.03526 -0.00002 -0.00003 -0.00025 -0.00028 2.03499 D1 -0.03581 0.00002 -0.00043 -0.00012 -0.00055 -0.03637 D2 3.13326 0.00000 -0.00025 -0.00039 -0.00064 3.13262 D3 3.11224 0.00001 -0.00024 0.00007 -0.00017 3.11207 D4 -0.00187 0.00000 -0.00006 -0.00020 -0.00026 -0.00213 D5 -0.88392 -0.00001 -0.00049 -0.00046 -0.00095 -0.88487 D6 -3.12348 -0.00001 -0.00008 -0.00018 -0.00026 -3.12374 D7 1.05802 0.00001 0.00030 -0.00001 0.00029 1.05831 D8 2.25165 0.00000 -0.00066 -0.00064 -0.00130 2.25035 D9 0.01209 0.00000 -0.00025 -0.00036 -0.00061 0.01148 D10 -2.08959 0.00001 0.00013 -0.00019 -0.00007 -2.08966 D11 0.92933 -0.00002 0.00027 -0.00042 -0.00015 0.92917 D12 -3.09547 -0.00001 0.00027 -0.00021 0.00005 -3.09542 D13 -1.10923 0.00001 0.00013 -0.00001 0.00013 -1.10910 D14 -2.23770 -0.00001 0.00010 -0.00017 -0.00007 -2.23777 D15 0.02069 0.00000 0.00010 0.00004 0.00014 0.02083 D16 2.00692 0.00002 -0.00003 0.00024 0.00021 2.00714 D17 -0.88609 0.00002 0.00114 0.00200 0.00315 -0.88294 D18 2.25476 0.00003 0.00132 0.00312 0.00444 2.25920 D19 3.13483 0.00001 0.00106 0.00183 0.00289 3.13772 D20 -0.00750 0.00002 0.00123 0.00294 0.00418 -0.00332 D21 1.13410 0.00001 0.00101 0.00190 0.00291 1.13701 D22 -2.00823 0.00003 0.00119 0.00301 0.00420 -2.00403 D23 1.04082 0.00000 0.00041 0.00055 0.00096 1.04177 D24 -1.00032 -0.00002 0.00048 0.00027 0.00075 -0.99957 D25 -3.12406 0.00000 0.00044 0.00049 0.00093 -3.12313 D26 0.01088 -0.00003 -0.00212 -0.00272 -0.00484 0.00604 D27 -3.11804 -0.00002 -0.00336 -0.00281 -0.00617 -3.12421 D28 -3.12994 -0.00004 -0.00230 -0.00388 -0.00618 -3.13613 D29 0.02433 -0.00003 -0.00355 -0.00397 -0.00751 0.01682 D30 0.01169 -0.00003 0.00030 -0.00206 -0.00176 0.00994 D31 3.13880 0.00001 -0.00064 0.00044 -0.00020 3.13860 D32 -3.13074 -0.00002 0.00050 -0.00079 -0.00029 -3.13103 D33 -0.00363 0.00002 -0.00044 0.00171 0.00126 -0.00237 D34 0.86625 0.00001 0.00188 0.00207 0.00395 0.87020 D35 3.11497 0.00002 0.00162 0.00177 0.00338 3.11835 D36 -1.08530 -0.00001 0.00186 0.00172 0.00358 -1.08173 D37 -2.28767 0.00000 0.00309 0.00215 0.00524 -2.28243 D38 -0.03895 0.00001 0.00283 0.00185 0.00467 -0.03427 D39 2.04397 -0.00002 0.00307 0.00180 0.00487 2.04883 D40 0.00982 -0.00003 0.00105 -0.00127 -0.00022 0.00960 D41 3.13148 0.00000 0.00026 0.00067 0.00093 3.13241 D42 -3.11786 -0.00002 -0.00032 -0.00136 -0.00168 -3.11953 D43 0.00380 0.00001 -0.00111 0.00059 -0.00053 0.00328 D44 -2.94491 0.00003 0.00057 0.00099 0.00156 -2.94335 D45 -0.93960 0.00000 0.00013 0.00044 0.00057 -0.93903 D46 -0.92502 0.00003 0.00014 0.00079 0.00092 -0.92410 D47 1.08028 0.00000 -0.00030 0.00024 -0.00006 1.08022 D48 1.19222 0.00002 0.00055 0.00096 0.00152 1.19374 D49 -3.08566 -0.00001 0.00012 0.00041 0.00053 -3.08513 D50 -0.05977 0.00002 -0.00041 -0.00070 -0.00111 -0.06088 D51 1.88430 -0.00001 -0.00003 -0.00084 -0.00088 1.88342 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012249 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-9.622597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122275 -1.249924 1.566426 2 6 0 0.461937 -1.975417 0.599415 3 6 0 0.677362 -1.242226 -0.708180 4 6 0 1.430654 0.054814 -0.423476 5 6 0 0.801473 0.846226 0.663311 6 6 0 -0.425555 0.172170 1.228547 7 1 0 -0.377049 -1.615280 2.553664 8 1 0 0.756287 -3.011286 0.673807 9 1 0 1.117620 -1.857741 -1.518064 10 1 0 -0.888965 0.740869 2.054136 11 6 0 1.239792 2.028487 1.102838 12 1 0 2.104526 2.531909 0.694588 13 6 0 2.526680 0.399656 -1.099866 14 1 0 2.952190 -0.198543 -1.893428 15 1 0 0.758826 2.589019 1.890642 16 1 0 3.075534 1.314226 -0.917985 17 16 0 -1.605816 0.077202 -0.231098 18 8 0 -1.721933 1.422412 -0.775366 19 8 0 -0.630950 -0.907415 -1.219211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342667 0.000000 3 C 2.411082 1.514524 0.000000 4 C 2.841416 2.471145 1.526701 0.000000 5 C 2.462270 2.842716 2.501604 1.484355 0.000000 6 C 1.492813 2.407400 2.639669 2.487663 1.509782 7 H 1.083067 2.157008 3.448273 3.862690 3.319844 8 H 2.161258 1.079444 2.246262 3.325623 3.857791 9 H 3.379477 2.219794 1.108422 2.225754 3.488522 10 H 2.188363 3.364425 3.743853 3.462639 2.191591 11 C 3.580240 4.109713 3.780698 2.502289 1.335308 12 H 4.474484 4.798244 4.271844 2.800031 2.130834 13 C 4.104534 3.576548 2.503831 1.333302 2.506903 14 H 4.746402 3.946253 2.769283 2.130732 3.500578 15 H 3.952081 4.752840 4.630221 3.496955 2.132015 16 H 4.793031 4.467118 3.511508 2.129856 2.809070 17 S 2.682024 3.029620 2.679813 3.042641 2.680747 18 O 3.896700 4.266679 3.586283 3.454411 2.961310 19 O 2.852339 2.375381 1.443930 2.410247 2.944653 6 7 8 9 10 6 C 0.000000 7 H 2.225593 0.000000 8 H 3.440766 2.601374 0.000000 9 H 3.747773 4.344168 2.503103 0.000000 10 H 1.104430 2.462322 4.323289 4.851781 0.000000 11 C 2.497018 4.242183 5.081058 4.689011 2.663556 12 H 3.500684 5.178181 5.704839 5.013865 3.743952 13 C 3.766823 5.083296 4.232580 2.693730 4.661629 14 H 4.614468 5.733028 4.395931 2.501896 5.587506 15 H 2.771695 4.405218 5.730978 5.614418 2.481452 16 H 4.262571 5.705671 5.159725 3.775566 4.987934 17 S 1.879521 3.482709 3.992134 3.580138 2.485282 18 O 2.694322 4.703055 5.281983 4.401598 3.027279 19 O 2.683134 3.847093 3.151859 2.012445 3.673992 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 C 3.026728 2.818650 0.000000 14 H 4.107259 3.856389 1.081037 0.000000 15 H 1.079889 1.801309 4.106308 5.186573 0.000000 16 H 2.822028 2.241874 1.082017 1.804210 3.857540 17 S 3.699241 4.544130 4.235122 4.859505 4.050005 18 O 3.559044 4.246591 4.382014 5.071980 3.823969 19 O 4.184628 4.793162 3.419548 3.714292 4.881364 16 17 18 19 16 H 0.000000 17 S 4.890509 0.000000 18 O 4.800805 1.455782 0.000000 19 O 4.331795 1.701822 2.610619 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 -0.344658 -0.986295 1.704243 2 6 0 0.146543 -1.909834 0.862488 3 6 0 0.463820 -1.402456 -0.528801 4 6 0 1.377410 -0.185146 -0.409115 5 6 0 0.849416 0.825783 0.540914 6 6 0 -0.458405 0.400717 1.164102 7 1 0 -0.651093 -1.172841 2.726169 8 1 0 0.303316 -2.953807 1.087751 9 1 0 0.825570 -2.177431 -1.233890 10 1 0 -0.849294 1.134911 1.890690 11 6 0 1.434801 1.992537 0.822084 12 1 0 2.360225 2.318566 0.369136 13 6 0 2.513282 -0.082245 -1.099695 14 1 0 2.862554 -0.836029 -1.791403 15 1 0 1.025686 2.715614 1.511972 16 1 0 3.175136 0.771179 -1.033545 17 16 0 -1.631583 0.251883 -0.296754 18 8 0 -1.568420 1.510334 -1.025872 19 8 0 -0.786582 -0.978915 -1.113644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584445 1.1197038 0.9681633 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 352.8160414387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000411 -0.000463 0.002095 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323583007403E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9991 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 0.000032064 -0.000027831 0.000037323 2 6 -0.000020372 -0.000012934 -0.000026731 3 6 0.000034645 -0.000027685 0.000052525 4 6 -0.000015353 -0.000026871 0.000015231 5 6 0.000027866 0.000011394 -0.000021074 6 6 -0.000091291 -0.000026611 -0.000077753 7 1 -0.000003403 0.000010439 -0.000000010 8 1 -0.000001735 -0.000002328 -0.000005670 9 1 0.000017676 -0.000011783 0.000024408 10 1 -0.000009191 0.000003997 0.000018898 11 6 0.000008333 0.000001399 0.000016796 12 1 -0.000000378 0.000003525 -0.000000887 13 6 0.000005814 0.000013183 -0.000021697 14 1 -0.000003542 0.000000465 -0.000007438 15 1 -0.000009330 0.000011496 -0.000008250 16 1 -0.000006428 0.000017953 -0.000013781 17 16 0.000001763 0.000002047 0.000130850 18 8 0.000011779 0.000078326 -0.000014299 19 8 0.000021080 -0.000018180 -0.000098439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130850 RMS 0.000033649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085017 RMS 0.000021392 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= -1.20D-06 DEPred=-9.62D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8567D-02 Trust test= 1.24D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.01207 0.01291 0.01377 0.01767 Eigenvalues --- 0.01913 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03587 0.04958 0.05272 0.05337 0.06942 Eigenvalues --- 0.07971 0.08376 0.10616 0.11392 0.12936 Eigenvalues --- 0.14061 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16052 0.18216 0.20716 0.22094 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31230 0.32373 0.32781 0.33253 0.33743 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37563 0.51921 0.58384 0.59049 Eigenvalues --- 0.94222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.25898581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37513 -0.25497 -0.27290 0.15273 Iteration 1 RMS(Cart)= 0.00240176 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R2 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R3 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R4 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R5 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R6 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R7 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R8 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R9 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R10 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R11 2.85307 0.00003 -0.00005 0.00018 0.00013 2.85320 R12 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R13 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R14 3.55178 -0.00009 -0.00066 0.00005 -0.00061 3.55117 R15 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R16 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04472 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R20 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 A1 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A3 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A4 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A5 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A6 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A7 1.89701 0.00003 0.00025 0.00032 0.00058 1.89759 A8 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A9 1.86391 0.00002 -0.00009 0.00008 -0.00001 1.86389 A10 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A11 1.89239 -0.00005 -0.00028 -0.00029 -0.00057 1.89181 A12 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.13026 0.00000 -0.00005 0.00003 -0.00003 2.13023 A15 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A16 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A17 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A18 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A19 1.92297 0.00001 -0.00030 -0.00015 -0.00045 1.92251 A20 1.98951 -0.00001 0.00021 -0.00028 -0.00006 1.98945 A21 1.82887 0.00004 0.00012 0.00026 0.00038 1.82925 A22 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A23 1.81539 -0.00003 0.00033 -0.00001 0.00033 1.81572 A24 1.92097 -0.00001 -0.00038 0.00023 -0.00016 1.92082 A25 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A26 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A29 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A30 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A31 1.86894 -0.00003 -0.00008 0.00008 0.00000 1.86893 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94254 0.00001 -0.00045 0.00005 -0.00040 1.94214 A34 2.03499 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 D1 -0.03637 0.00001 -0.00013 0.00013 0.00000 -0.03636 D2 3.13262 0.00001 -0.00020 0.00015 -0.00006 3.13256 D3 3.11207 0.00001 -0.00009 0.00004 -0.00004 3.11203 D4 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D5 -0.88487 0.00001 -0.00028 -0.00027 -0.00055 -0.88542 D6 -3.12374 0.00000 -0.00024 0.00009 -0.00014 -3.12388 D7 1.05831 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D8 2.25035 0.00001 -0.00032 -0.00019 -0.00051 2.24984 D9 0.01148 0.00000 -0.00028 0.00017 -0.00010 0.01138 D10 -2.08966 0.00000 -0.00001 -0.00013 -0.00014 -2.08980 D11 0.92917 -0.00002 -0.00018 -0.00032 -0.00051 0.92867 D12 -3.09542 -0.00001 0.00001 -0.00034 -0.00032 -3.09574 D13 -1.10910 0.00001 0.00007 -0.00019 -0.00012 -1.10923 D14 -2.23777 -0.00001 -0.00012 -0.00034 -0.00045 -2.23822 D15 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D16 2.00714 0.00002 0.00014 -0.00020 -0.00007 2.00707 D17 -0.88294 0.00002 0.00114 0.00092 0.00205 -0.88089 D18 2.25920 0.00002 0.00256 0.00140 0.00397 2.26316 D19 3.13772 0.00001 0.00090 0.00108 0.00198 3.13970 D20 -0.00332 0.00002 0.00232 0.00157 0.00389 0.00057 D21 1.13701 0.00003 0.00101 0.00103 0.00204 1.13905 D22 -2.00403 0.00004 0.00243 0.00152 0.00395 -2.00008 D23 1.04177 -0.00001 0.00038 0.00026 0.00064 1.04241 D24 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D25 -3.12313 -0.00001 0.00042 0.00005 0.00047 -3.12266 D26 0.00604 -0.00001 -0.00164 -0.00113 -0.00277 0.00327 D27 -3.12421 -0.00001 -0.00137 -0.00133 -0.00269 -3.12690 D28 -3.13613 -0.00002 -0.00312 -0.00164 -0.00476 -3.14089 D29 0.01682 -0.00002 -0.00285 -0.00183 -0.00469 0.01213 D30 0.00994 0.00000 -0.00104 -0.00008 -0.00112 0.00882 D31 3.13860 -0.00002 -0.00084 -0.00088 -0.00172 3.13688 D32 -3.13103 0.00001 0.00058 0.00048 0.00106 -3.12998 D33 -0.00237 -0.00001 0.00078 -0.00033 0.00046 -0.00191 D34 0.87020 -0.00001 0.00126 0.00084 0.00209 0.87229 D35 3.11835 -0.00001 0.00132 0.00033 0.00165 3.12000 D36 -1.08173 -0.00004 0.00108 0.00060 0.00168 -1.08005 D37 -2.28243 -0.00001 0.00099 0.00103 0.00202 -2.28041 D38 -0.03427 -0.00001 0.00105 0.00053 0.00158 -0.03270 D39 2.04883 -0.00004 0.00082 0.00079 0.00161 2.05044 D40 0.00960 0.00000 -0.00026 -0.00003 -0.00029 0.00931 D41 3.13241 -0.00001 -0.00033 -0.00020 -0.00053 3.13188 D42 -3.11953 0.00000 0.00004 -0.00024 -0.00020 -3.11974 D43 0.00328 -0.00001 -0.00004 -0.00041 -0.00045 0.00283 D44 -2.94335 0.00000 0.00075 0.00019 0.00095 -2.94240 D45 -0.93903 0.00001 0.00028 0.00029 0.00057 -0.93846 D46 -0.92410 0.00001 0.00060 0.00013 0.00073 -0.92337 D47 1.08022 0.00002 0.00013 0.00023 0.00036 1.08058 D48 1.19374 0.00000 0.00063 0.00024 0.00087 1.19461 D49 -3.08513 0.00000 0.00016 0.00033 0.00050 -3.08463 D50 -0.06088 0.00000 -0.00045 -0.00034 -0.00079 -0.06168 D51 1.88342 -0.00003 -0.00062 -0.00022 -0.00084 1.88258 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007534 0.001800 NO RMS Displacement 0.002402 0.001200 NO Predicted change in Energy=-3.343250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123260 -1.249587 1.566874 2 6 0 0.461751 -1.975551 0.600725 3 6 0 0.678291 -1.243068 -0.707090 4 6 0 1.430715 0.054679 -0.423218 5 6 0 0.801928 0.845740 0.664067 6 6 0 -0.426223 0.172389 1.227881 7 1 0 -0.378941 -1.614311 2.554094 8 1 0 0.756093 -3.011364 0.675878 9 1 0 1.119532 -1.859173 -1.515982 10 1 0 -0.890471 0.741517 2.052760 11 6 0 1.241308 2.027063 1.105048 12 1 0 2.106944 2.529856 0.697942 13 6 0 2.524594 0.401419 -1.102144 14 1 0 2.949347 -0.196119 -1.896621 15 1 0 0.760289 2.587527 1.892867 16 1 0 3.071936 1.317252 -0.921972 17 16 0 -1.604815 0.077337 -0.232691 18 8 0 -1.719049 1.422218 -0.778228 19 8 0 -0.629632 -0.908667 -1.219489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342648 0.000000 3 C 2.411108 1.514530 0.000000 4 C 2.841903 2.471676 1.526719 0.000000 5 C 2.461997 2.842431 2.501695 1.484365 0.000000 6 C 1.492890 2.407378 2.639618 2.487609 1.509848 7 H 1.083052 2.157060 3.448317 3.863259 3.319414 8 H 2.161248 1.079442 2.246225 3.326221 3.857395 9 H 3.379368 2.219610 1.108415 2.225713 3.488558 10 H 2.188423 3.364427 3.743844 3.462675 2.191699 11 C 3.579352 4.108889 3.780818 2.502353 1.335306 12 H 4.473594 4.797375 4.272016 2.800140 2.130836 13 C 4.106167 3.578418 2.503845 1.333320 2.506891 14 H 4.748316 3.948576 2.769256 2.130742 3.500572 15 H 3.950997 4.751888 4.630330 3.497004 2.132019 16 H 4.795028 4.469253 3.511545 2.129895 2.809053 17 S 2.682195 3.029789 2.679757 3.041587 2.680864 18 O 3.896741 4.266408 3.585534 3.452131 2.961058 19 O 2.852447 2.375402 1.443966 2.409794 2.945350 6 7 8 9 10 6 C 0.000000 7 H 2.225618 0.000000 8 H 3.440765 2.601491 0.000000 9 H 3.747717 4.344065 2.502775 0.000000 10 H 1.104472 2.462301 4.323320 4.851765 0.000000 11 C 2.497111 4.240819 5.079898 4.689078 2.663695 12 H 3.500774 5.176780 5.703543 5.013982 3.744087 13 C 3.766801 5.085447 4.235097 2.693648 4.661734 14 H 4.614411 5.735647 4.399286 2.501771 5.587574 15 H 2.771806 4.403466 5.729630 5.614485 2.481598 16 H 4.262592 5.708385 5.162671 3.775500 4.988103 17 S 1.879198 3.482903 3.992425 3.580359 2.484897 18 O 2.694057 4.703272 5.281800 4.401062 3.027274 19 O 2.683221 3.847169 3.151822 2.012695 3.674065 11 12 13 14 15 11 C 0.000000 12 H 1.080677 0.000000 13 C 3.026754 2.818685 0.000000 14 H 4.107305 3.856467 1.081046 0.000000 15 H 1.079887 1.801291 4.106328 5.186605 0.000000 16 H 2.822028 2.241816 1.082033 1.804234 3.857541 17 S 3.700189 4.545116 4.232375 4.856319 4.051268 18 O 3.560376 4.247842 4.376695 5.065940 3.826200 19 O 4.185976 4.794666 3.417490 3.711512 4.882828 16 17 18 19 16 H 0.000000 17 S 4.887177 0.000000 18 O 4.794290 1.455804 0.000000 19 O 4.329531 1.702044 2.610473 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 -0.347960 -0.985646 1.704470 2 6 0 0.141362 -1.910380 0.862964 3 6 0 0.460482 -1.403875 -0.528229 4 6 0 1.376417 -0.188252 -0.409081 5 6 0 0.851623 0.823132 0.542251 6 6 0 -0.458077 0.401646 1.164085 7 1 0 -0.655351 -1.171271 2.726261 8 1 0 0.295569 -2.954712 1.088321 9 1 0 0.820939 -2.179919 -1.232792 10 1 0 -0.847649 1.136834 1.890440 11 6 0 1.440958 1.987390 0.825498 12 1 0 2.367861 2.310770 0.373680 13 6 0 2.510460 -0.086034 -1.102796 14 1 0 2.856949 -0.839680 -1.796067 15 1 0 1.033831 2.711041 1.515957 16 1 0 3.173165 0.766875 -1.038273 17 16 0 -1.630450 0.256183 -0.297342 18 8 0 -1.562517 1.514144 -1.026920 19 8 0 -0.788696 -0.977489 -1.113710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576690 1.1198745 0.9688643 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 352.8225252562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000188 0.000032 0.001281 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) = -0.323587823777E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000005184 0.000001487 0.000018191 2 6 0.000000180 0.000008068 -0.000031119 3 6 0.000035600 -0.000025275 0.000061347 4 6 -0.000018186 -0.000000290 -0.000014552 5 6 0.000009276 0.000011274 -0.000029060 6 6 -0.000019317 -0.000030420 -0.000001100 7 1 0.000000846 0.000005176 0.000001458 8 1 -0.000003297 -0.000006057 -0.000003827 9 1 0.000004074 -0.000004476 0.000011295 10 1 0.000006537 -0.000000004 0.000015211 11 6 -0.000008621 -0.000000630 0.000002552 12 1 0.000003587 -0.000000971 0.000002416 13 6 -0.000012445 0.000013530 -0.000017567 14 1 0.000004559 -0.000006044 0.000005419 15 1 -0.000002035 0.000003072 0.000000212 16 1 0.000001178 0.000001317 0.000001778 17 16 0.000001839 -0.000038119 0.000035960 18 8 -0.000002405 0.000080765 -0.000011306 19 8 0.000003815 -0.000012403 -0.000047308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080765 RMS 0.000020157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079037 RMS 0.000013188 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= -4.82D-07 DEPred=-3.34D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03756 0.04961 0.05280 0.05393 0.06936 Eigenvalues --- 0.08023 0.08233 0.10622 0.11450 0.12233 Eigenvalues --- 0.13614 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20633 0.21727 Eigenvalues --- 0.25011 0.25048 0.28147 0.28693 0.29757 Eigenvalues --- 0.31309 0.32190 0.32782 0.33179 0.33619 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37612 0.51872 0.58400 0.59073 Eigenvalues --- 0.94172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.22021768D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54266 -0.55947 -0.17160 0.23528 -0.04687 Iteration 1 RMS(Cart)= 0.00077774 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R2 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R5 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R6 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R7 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R8 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R9 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R12 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R13 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R14 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A3 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A4 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A5 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A6 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A7 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A8 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A9 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A10 1.99542 0.00000 -0.00003 0.00001 -0.00002 1.99541 A11 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A12 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A15 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A16 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A17 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A18 2.13990 -0.00001 0.00002 -0.00006 -0.00005 2.13985 A19 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A20 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A21 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A22 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A23 1.81572 -0.00003 -0.00018 -0.00007 -0.00025 1.81547 A24 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A29 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.86893 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94214 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.03636 0.00001 0.00015 -0.00009 0.00006 -0.03631 D2 3.13256 0.00000 0.00006 0.00010 0.00016 3.13272 D3 3.11203 0.00001 0.00008 -0.00002 0.00006 3.11210 D4 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D5 -0.88542 0.00001 -0.00012 0.00011 -0.00001 -0.88543 D6 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D7 1.05813 -0.00001 -0.00019 0.00004 -0.00015 1.05798 D8 2.24984 0.00001 -0.00005 0.00004 -0.00001 2.24982 D9 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D10 -2.08980 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D11 0.92867 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D12 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09592 D13 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D14 -2.23822 -0.00001 -0.00025 -0.00022 -0.00047 -2.23869 D15 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D16 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D17 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D18 2.26316 0.00001 0.00128 0.00007 0.00135 2.26452 D19 3.13970 0.00001 0.00067 0.00007 0.00074 3.14044 D20 0.00057 0.00000 0.00133 -0.00007 0.00126 0.00183 D21 1.13905 0.00002 0.00069 0.00020 0.00089 1.13994 D22 -2.00008 0.00002 0.00134 0.00006 0.00141 -1.99868 D23 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D24 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D25 -3.12266 0.00000 0.00005 0.00009 0.00014 -3.12253 D26 0.00327 0.00000 -0.00065 -0.00021 -0.00086 0.00241 D27 -3.12690 -0.00001 -0.00035 -0.00048 -0.00083 -3.12773 D28 -3.14089 0.00000 -0.00133 -0.00007 -0.00141 3.14089 D29 0.01213 0.00000 -0.00103 -0.00034 -0.00137 0.01076 D30 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D31 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D32 -3.12998 -0.00001 0.00017 -0.00023 -0.00007 -3.13004 D33 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D34 0.87229 -0.00001 0.00041 0.00006 0.00047 0.87277 D35 3.12000 -0.00001 0.00020 0.00011 0.00031 3.12031 D36 -1.08005 -0.00002 0.00021 0.00009 0.00030 -1.07974 D37 -2.28041 0.00000 0.00011 0.00033 0.00044 -2.27996 D38 -0.03270 0.00000 -0.00010 0.00038 0.00028 -0.03242 D39 2.05044 -0.00002 -0.00008 0.00036 0.00027 2.05072 D40 0.00931 0.00000 -0.00050 0.00030 -0.00021 0.00911 D41 3.13188 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D42 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D43 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D44 -2.94240 -0.00001 0.00021 0.00001 0.00023 -2.94218 D45 -0.93846 0.00001 0.00023 0.00008 0.00030 -0.93816 D46 -0.92337 0.00000 0.00025 0.00003 0.00028 -0.92309 D47 1.08058 0.00002 0.00026 0.00009 0.00035 1.08093 D48 1.19461 -0.00001 0.00021 -0.00006 0.00015 1.19476 D49 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D50 -0.06168 0.00000 -0.00024 -0.00011 -0.00036 -0.06203 D51 1.88258 -0.00002 -0.00034 -0.00017 -0.00051 1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002772 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.279264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123606 -1.249624 1.567058 2 6 0 0.461633 -1.975712 0.601141 3 6 0 0.678688 -1.243430 -0.706633 4 6 0 1.430689 0.054643 -0.423208 5 6 0 0.802017 0.845579 0.664230 6 6 0 -0.426349 0.172320 1.227783 7 1 0 -0.379619 -1.614159 2.554258 8 1 0 0.755764 -3.011586 0.676422 9 1 0 1.120291 -1.859786 -1.515120 10 1 0 -0.890696 0.741534 2.052583 11 6 0 1.241539 2.026711 1.105579 12 1 0 2.107396 2.529402 0.698810 13 6 0 2.523830 0.402035 -1.102999 14 1 0 2.948549 -0.195475 -1.897521 15 1 0 0.760432 2.587128 1.893383 16 1 0 3.070672 1.318281 -0.923377 17 16 0 -1.604267 0.077622 -0.233261 18 8 0 -1.717582 1.422667 -0.778767 19 8 0 -0.629045 -0.908992 -1.219657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342648 0.000000 3 C 2.411096 1.514470 0.000000 4 C 2.842200 2.471982 1.526705 0.000000 5 C 2.462063 2.842450 2.501687 1.484362 0.000000 6 C 1.492879 2.407329 2.639587 2.487611 1.509885 7 H 1.083048 2.157103 3.448313 3.863601 3.319455 8 H 2.161257 1.079452 2.246142 3.326630 3.857462 9 H 3.379260 2.219421 1.108404 2.225681 3.488533 10 H 2.188349 3.364357 3.743837 3.462684 2.191717 11 C 3.579239 4.108783 3.780838 2.502402 1.335305 12 H 4.473507 4.797304 4.272088 2.800230 2.130838 13 C 4.106835 3.579166 2.503839 1.333325 2.506885 14 H 4.748966 3.949342 2.769241 2.130742 3.500566 15 H 3.950782 4.751702 4.630328 3.497044 2.132027 16 H 4.795812 4.470081 3.511542 2.129905 2.809046 17 S 2.682367 3.029909 2.679766 3.040981 2.680570 18 O 3.896768 4.266392 3.585441 3.451018 2.960347 19 O 2.852592 2.375452 1.444025 2.409445 2.945418 6 7 8 9 10 6 C 0.000000 7 H 2.225585 0.000000 8 H 3.440734 2.601570 0.000000 9 H 3.747675 4.343950 2.502475 0.000000 10 H 1.104498 2.462147 4.323258 4.851745 0.000000 11 C 2.497108 4.240608 5.079822 4.689096 2.663629 12 H 3.500787 5.176584 5.703504 5.014063 3.744026 13 C 3.766812 5.086313 4.236178 2.693621 4.661753 14 H 4.614405 5.736524 4.400451 2.501737 5.587585 15 H 2.771781 4.403099 5.729451 5.614484 2.481488 16 H 4.262613 5.709436 5.163904 3.775480 4.988127 17 S 1.879124 3.483124 3.992553 3.580493 2.484964 18 O 2.693862 4.703352 5.281820 4.401163 3.027247 19 O 2.683334 3.847325 3.151779 2.012830 3.674269 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026823 2.818798 0.000000 14 H 4.107384 3.856608 1.081050 0.000000 15 H 1.079892 1.801291 4.106399 5.186684 0.000000 16 H 2.822103 2.241920 1.082038 1.804253 3.857632 17 S 3.700007 4.544934 4.231179 4.855150 4.051177 18 O 3.559779 4.247182 4.374517 5.063869 3.825822 19 O 4.186186 4.794911 3.416581 3.710496 4.883085 16 17 18 19 16 H 0.000000 17 S 4.885750 0.000000 18 O 4.791574 1.455872 0.000000 19 O 4.328560 1.702188 2.610734 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 -0.349390 -0.986060 1.704308 2 6 0 0.139619 -1.910895 0.862730 3 6 0 0.459723 -1.404292 -0.528135 4 6 0 1.376086 -0.189020 -0.408879 5 6 0 0.851956 0.822208 0.542979 6 6 0 -0.458298 0.401427 1.164211 7 1 0 -0.657326 -1.171673 2.725932 8 1 0 0.292880 -2.955438 1.087806 9 1 0 0.820064 -2.180525 -1.232532 10 1 0 -0.847546 1.136664 1.890730 11 6 0 1.442153 1.985800 0.827167 12 1 0 2.369528 2.308662 0.375943 13 6 0 2.509638 -0.086663 -1.103385 14 1 0 2.855672 -0.840230 -1.796976 15 1 0 1.035337 2.709403 1.517867 16 1 0 3.172470 0.766168 -1.039050 17 16 0 -1.629880 0.257545 -0.297911 18 8 0 -1.560086 1.515805 -1.026935 19 8 0 -0.788904 -0.976904 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201251 0.9691565 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 352.8268344352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 0.000126 0.000364 Ang= -0.05 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) = -0.323588813731E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9991 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 -0.000003561 0.000006891 0.000001630 2 6 -0.000001575 0.000006285 -0.000008053 3 6 0.000015672 -0.000003755 0.000016721 4 6 0.000002580 0.000003432 0.000000962 5 6 0.000008659 0.000005593 -0.000013530 6 6 0.000001811 -0.000008539 0.000015712 7 1 0.000000837 -0.000000529 -0.000000475 8 1 -0.000000969 -0.000003397 0.000001071 9 1 0.000000812 -0.000001383 -0.000002703 10 1 0.000002368 -0.000000544 0.000000814 11 6 -0.000003780 -0.000002359 -0.000000944 12 1 0.000000700 -0.000000652 0.000000239 13 6 0.000002438 -0.000000421 0.000005062 14 1 -0.000000897 -0.000000008 -0.000000039 15 1 0.000001468 -0.000001272 0.000001369 16 1 -0.000003254 0.000001183 -0.000002000 17 16 -0.000001401 -0.000027715 -0.000014057 18 8 -0.000002742 0.000025614 -0.000002103 19 8 -0.000019165 0.000001576 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027715 RMS 0.000007784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024666 RMS 0.000003935 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= -9.90D-08 DEPred=-7.28D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.08D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01196 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02899 0.02955 0.02993 Eigenvalues --- 0.03858 0.04961 0.05280 0.05323 0.07016 Eigenvalues --- 0.07153 0.08246 0.10001 0.11240 0.11816 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17897 0.20684 0.22395 Eigenvalues --- 0.24957 0.25056 0.28110 0.28697 0.29815 Eigenvalues --- 0.31376 0.31933 0.32793 0.33195 0.33899 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37641 0.51682 0.58421 0.59223 Eigenvalues --- 0.91285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07496762D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09914 -0.09211 -0.03484 0.03179 -0.00398 Iteration 1 RMS(Cart)= 0.00008301 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R2 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R5 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R6 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R7 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R8 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R9 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R12 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R13 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R14 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A3 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A4 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A5 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A6 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A7 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A8 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A9 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A10 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A11 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A12 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A15 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A16 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A17 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A18 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A19 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A20 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A21 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A22 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A23 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A24 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D2 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D3 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D4 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D5 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D6 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D7 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D8 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D9 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D10 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D11 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D12 -3.09592 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D13 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D14 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D15 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D16 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D17 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D18 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D19 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D20 0.00183 0.00000 0.00005 0.00006 0.00011 0.00194 D21 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D22 -1.99868 0.00000 0.00006 0.00007 0.00013 -1.99854 D23 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D24 -0.99934 0.00000 -0.00002 0.00000 -0.00002 -0.99935 D25 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D26 0.00241 0.00000 0.00001 -0.00003 -0.00002 0.00238 D27 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D28 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D29 0.01076 0.00000 0.00000 -0.00018 -0.00018 0.01058 D30 0.00816 0.00000 -0.00002 -0.00003 -0.00006 0.00810 D31 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D32 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D33 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D34 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D35 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D36 -1.07974 0.00000 -0.00004 0.00002 -0.00001 -1.07976 D37 -2.27996 0.00000 -0.00006 0.00011 0.00006 -2.27990 D38 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D39 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D40 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D41 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D42 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D43 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D44 -2.94218 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D45 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D46 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D47 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D48 1.19476 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D49 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88207 -0.00001 -0.00003 -0.00004 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.076162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,19) 1.444 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8791 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.2231 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6726 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9744 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.9837 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0238 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7476 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.7141 -DE/DX = 0.0 ! ! A9 A(2,3,19) 106.7967 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.3285 -DE/DX = 0.0 ! ! A11 A(4,3,19) 108.3676 -DE/DX = 0.0 ! ! A12 A(9,3,19) 103.3239 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,13) 122.0535 -DE/DX = 0.0 ! ! A15 A(5,4,13) 125.5855 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3586 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.0336 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.6044 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1547 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.9799 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.8221 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.0138 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.0188 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.0632 -DE/DX = 0.0 ! ! A25 A(5,11,12) 123.4198 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.6087 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,13,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,13,16) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(6,17,18) 107.0712 -DE/DX = 0.0 ! ! A32 A(6,17,19) 96.9287 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2818 -DE/DX = 0.0 ! ! A34 A(3,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.0802 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4919 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.3099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.118 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.7314 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.9784 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 60.6176 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 128.9054 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 0.6584 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -119.7457 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 53.1872 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -177.3834 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -63.5596 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -128.2676 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.1618 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 114.9856 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -50.4236 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 129.7473 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 179.934 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 0.1048 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 65.3135 -DE/DX = 0.0 ! ! D22 D(19,3,4,13) -114.5157 -DE/DX = 0.0 ! ! D23 D(2,3,19,17) 59.7407 -DE/DX = 0.0 ! ! D24 D(4,3,19,17) -57.2579 -DE/DX = 0.0 ! ! D25 D(9,3,19,17) -178.9075 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.1379 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.2057 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 179.9598 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) 0.6163 -DE/DX = 0.0 ! ! D30 D(3,4,13,14) 0.4675 -DE/DX = 0.0 ! ! D31 D(3,4,13,16) 179.7087 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -179.3382 -DE/DX = 0.0 ! ! D33 D(5,4,13,16) -0.097 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 50.0058 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 178.7807 -DE/DX = 0.0 ! ! D36 D(4,5,6,17) -61.8646 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -130.6322 -DE/DX = 0.0 ! ! D38 D(11,5,6,10) -1.8574 -DE/DX = 0.0 ! ! D39 D(11,5,6,17) 117.4973 -DE/DX = 0.0 ! ! D40 D(4,5,11,12) 0.5217 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) 179.4311 -DE/DX = 0.0 ! ! D42 D(6,5,11,12) -178.7576 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 0.1517 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -168.5742 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -53.7526 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) -52.889 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 61.9327 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 68.4549 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -176.7235 -DE/DX = 0.0 ! ! D50 D(6,17,19,3) -3.5541 -DE/DX = 0.0 ! ! D51 D(18,17,19,3) 107.8348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123606 -1.249624 1.567058 2 6 0 0.461633 -1.975712 0.601141 3 6 0 0.678688 -1.243430 -0.706633 4 6 0 1.430689 0.054643 -0.423208 5 6 0 0.802017 0.845579 0.664230 6 6 0 -0.426349 0.172320 1.227783 7 1 0 -0.379619 -1.614159 2.554258 8 1 0 0.755764 -3.011586 0.676422 9 1 0 1.120291 -1.859786 -1.515120 10 1 0 -0.890696 0.741534 2.052583 11 6 0 1.241539 2.026711 1.105579 12 1 0 2.107396 2.529402 0.698810 13 6 0 2.523830 0.402035 -1.102999 14 1 0 2.948549 -0.195475 -1.897521 15 1 0 0.760432 2.587128 1.893383 16 1 0 3.070672 1.318281 -0.923377 17 16 0 -1.604267 0.077622 -0.233261 18 8 0 -1.717582 1.422667 -0.778767 19 8 0 -0.629045 -0.908992 -1.219657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342648 0.000000 3 C 2.411096 1.514470 0.000000 4 C 2.842200 2.471982 1.526705 0.000000 5 C 2.462063 2.842450 2.501687 1.484362 0.000000 6 C 1.492879 2.407329 2.639587 2.487611 1.509885 7 H 1.083048 2.157103 3.448313 3.863601 3.319455 8 H 2.161257 1.079452 2.246142 3.326630 3.857462 9 H 3.379260 2.219421 1.108404 2.225681 3.488533 10 H 2.188349 3.364357 3.743837 3.462684 2.191717 11 C 3.579239 4.108783 3.780838 2.502402 1.335305 12 H 4.473507 4.797304 4.272088 2.800230 2.130838 13 C 4.106835 3.579166 2.503839 1.333325 2.506885 14 H 4.748966 3.949342 2.769241 2.130742 3.500566 15 H 3.950782 4.751702 4.630328 3.497044 2.132027 16 H 4.795812 4.470081 3.511542 2.129905 2.809046 17 S 2.682367 3.029909 2.679766 3.040981 2.680570 18 O 3.896768 4.266392 3.585441 3.451018 2.960347 19 O 2.852592 2.375452 1.444025 2.409445 2.945418 6 7 8 9 10 6 C 0.000000 7 H 2.225585 0.000000 8 H 3.440734 2.601570 0.000000 9 H 3.747675 4.343950 2.502475 0.000000 10 H 1.104498 2.462147 4.323258 4.851745 0.000000 11 C 2.497108 4.240608 5.079822 4.689096 2.663629 12 H 3.500787 5.176584 5.703504 5.014063 3.744026 13 C 3.766812 5.086313 4.236178 2.693621 4.661753 14 H 4.614405 5.736524 4.400451 2.501737 5.587585 15 H 2.771781 4.403099 5.729451 5.614484 2.481488 16 H 4.262613 5.709436 5.163904 3.775480 4.988127 17 S 1.879124 3.483124 3.992553 3.580493 2.484964 18 O 2.693862 4.703352 5.281820 4.401163 3.027247 19 O 2.683334 3.847325 3.151779 2.012830 3.674269 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026823 2.818798 0.000000 14 H 4.107384 3.856608 1.081050 0.000000 15 H 1.079892 1.801291 4.106399 5.186684 0.000000 16 H 2.822103 2.241920 1.082038 1.804253 3.857632 17 S 3.700007 4.544934 4.231179 4.855150 4.051177 18 O 3.559779 4.247182 4.374517 5.063869 3.825822 19 O 4.186186 4.794911 3.416581 3.710496 4.883085 16 17 18 19 16 H 0.000000 17 S 4.885750 0.000000 18 O 4.791574 1.455872 0.000000 19 O 4.328560 1.702188 2.610734 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 -0.349390 -0.986060 1.704308 2 6 0 0.139619 -1.910895 0.862730 3 6 0 0.459723 -1.404292 -0.528135 4 6 0 1.376086 -0.189020 -0.408879 5 6 0 0.851956 0.822208 0.542979 6 6 0 -0.458298 0.401427 1.164211 7 1 0 -0.657326 -1.171673 2.725932 8 1 0 0.292880 -2.955438 1.087806 9 1 0 0.820064 -2.180525 -1.232532 10 1 0 -0.847546 1.136664 1.890730 11 6 0 1.442153 1.985800 0.827167 12 1 0 2.369528 2.308662 0.375943 13 6 0 2.509638 -0.086663 -1.103385 14 1 0 2.855672 -0.840230 -1.796976 15 1 0 1.035337 2.709403 1.517867 16 1 0 3.172470 0.766168 -1.039050 17 16 0 -1.629880 0.257545 -0.297911 18 8 0 -1.560086 1.515805 -1.026935 19 8 0 -0.788904 -0.976904 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201251 0.9691565 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912294 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414659 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821077 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 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 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 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 6.572395 Mulliken charges: 1 1 C -0.095680 2 C -0.250173 3 C 0.156561 4 C -0.047123 5 C 0.087706 6 C -0.414659 7 H 0.149671 8 H 0.164195 9 H 0.148924 10 H 0.178923 11 C -0.360114 12 H 0.162771 13 C -0.311786 14 H 0.156917 15 H 0.160813 16 H 0.160702 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.085979 3 C 0.305485 4 C -0.047123 5 C 0.087706 6 C -0.235736 11 C -0.036530 13 C 0.005833 17 S 1.177460 18 O -0.652713 19 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268344352D+02 E-N=-6.337255081569D+02 KE=-3.453672820016D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.1236057252,-1.2496242577,1.5670578269|C,0.4616 329468,-1.9757115364,0.6011406988|C,0.6786878548,-1.243430254,-0.70663 28817|C,1.4306888274,0.0546427678,-0.4232076643|C,0.8020171666,0.84557 89789,0.6642303146|C,-0.4263492648,0.1723201928,1.2277825036|H,-0.3796 187472,-1.6141590225,2.554257934|H,0.7557638582,-3.0115860323,0.676421 6009|H,1.1202913615,-1.859785535,-1.5151200867|H,-0.8906957036,0.74153 36355,2.0525826347|C,1.2415388384,2.0267108054,1.1055786933|H,2.107396 2638,2.5294016501,0.6988097044|C,2.5238304802,0.4020345467,-1.10299877 22|H,2.9485489268,-0.1954751423,-1.8975214981|H,0.7604320813,2.5871276 378,1.8933833795|H,3.0706719786,1.3182808971,-0.9233774638|S,-1.604267 3344,0.0776223129,-0.2332613363|O,-1.7175820024,1.4226674197,-0.778767 4154|O,-0.6290448064,-0.9089920647,-1.2196571721||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0323589|RMSD=6.539e-009|RMSF=7.784e-006|Dipole=0. 4064346,-0.7355055,1.2792293|PG=C01 [X(C8H8O2S1)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:29:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1236057252,-1.2496242577,1.5670578269 C,0,0.4616329468,-1.9757115364,0.6011406988 C,0,0.6786878548,-1.243430254,-0.7066328817 C,0,1.4306888274,0.0546427678,-0.4232076643 C,0,0.8020171666,0.8455789789,0.6642303146 C,0,-0.4263492648,0.1723201928,1.2277825036 H,0,-0.3796187472,-1.6141590225,2.554257934 H,0,0.7557638582,-3.0115860323,0.6764216009 H,0,1.1202913615,-1.859785535,-1.5151200867 H,0,-0.8906957036,0.7415336355,2.0525826347 C,0,1.2415388384,2.0267108054,1.1055786933 H,0,2.1073962638,2.5294016501,0.6988097044 C,0,2.5238304802,0.4020345467,-1.1029987722 H,0,2.9485489268,-0.1954751423,-1.8975214981 H,0,0.7604320813,2.5871276378,1.8933833795 H,0,3.0706719786,1.3182808971,-0.9233774638 S,0,-1.6042673344,0.0776223129,-0.2332613363 O,0,-1.7175820024,1.4226674197,-0.7787674154 O,0,-0.6290448064,-0.9089920647,-1.2196571721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0795 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1084 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.444 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5099 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3353 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.8791 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.2231 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6726 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.9744 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9837 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0238 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.7476 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.7141 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 106.7967 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.3285 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 108.3676 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 103.3239 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 122.0535 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 125.5855 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.3586 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 125.0336 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 122.6044 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 110.1547 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.9799 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 104.8221 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 113.0138 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 104.0188 calculate D2E/DX2 analytically ! ! A24 A(10,6,17) 110.0632 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 123.4198 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.6087 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,13,14) 123.5601 calculate D2E/DX2 analytically ! ! A29 A(4,13,16) 123.3897 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(6,17,18) 107.0712 calculate D2E/DX2 analytically ! ! A32 A(6,17,19) 96.9287 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2818 calculate D2E/DX2 analytically ! ! A34 A(3,19,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.0802 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4919 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.3099 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.118 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -50.7314 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.9784 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 60.6176 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 128.9054 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) 0.6584 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -119.7457 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 53.1872 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -177.3834 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) -63.5596 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -128.2676 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.1618 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,19) 114.9856 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -50.4236 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 129.7473 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) 179.934 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 0.1048 calculate D2E/DX2 analytically ! ! D21 D(19,3,4,5) 65.3135 calculate D2E/DX2 analytically ! ! D22 D(19,3,4,13) -114.5157 calculate D2E/DX2 analytically ! ! D23 D(2,3,19,17) 59.7407 calculate D2E/DX2 analytically ! ! D24 D(4,3,19,17) -57.2579 calculate D2E/DX2 analytically ! ! D25 D(9,3,19,17) -178.9075 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.1379 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.2057 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 179.9598 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) 0.6163 calculate D2E/DX2 analytically ! ! D30 D(3,4,13,14) 0.4675 calculate D2E/DX2 analytically ! ! D31 D(3,4,13,16) 179.7087 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,14) -179.3382 calculate D2E/DX2 analytically ! ! D33 D(5,4,13,16) -0.097 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 50.0058 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 178.7807 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,17) -61.8646 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -130.6322 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,10) -1.8574 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,17) 117.4973 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,12) 0.5217 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,15) 179.4311 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,12) -178.7576 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,15) 0.1517 calculate D2E/DX2 analytically ! ! D44 D(1,6,17,18) -168.5742 calculate D2E/DX2 analytically ! ! D45 D(1,6,17,19) -53.7526 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,18) -52.889 calculate D2E/DX2 analytically ! ! D47 D(5,6,17,19) 61.9327 calculate D2E/DX2 analytically ! ! D48 D(10,6,17,18) 68.4549 calculate D2E/DX2 analytically ! ! D49 D(10,6,17,19) -176.7235 calculate D2E/DX2 analytically ! ! D50 D(6,17,19,3) -3.5541 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,3) 107.8348 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 -0.123606 -1.249624 1.567058 2 6 0 0.461633 -1.975712 0.601141 3 6 0 0.678688 -1.243430 -0.706633 4 6 0 1.430689 0.054643 -0.423208 5 6 0 0.802017 0.845579 0.664230 6 6 0 -0.426349 0.172320 1.227783 7 1 0 -0.379619 -1.614159 2.554258 8 1 0 0.755764 -3.011586 0.676422 9 1 0 1.120291 -1.859786 -1.515120 10 1 0 -0.890696 0.741534 2.052583 11 6 0 1.241539 2.026711 1.105579 12 1 0 2.107396 2.529402 0.698810 13 6 0 2.523830 0.402035 -1.102999 14 1 0 2.948549 -0.195475 -1.897521 15 1 0 0.760432 2.587128 1.893383 16 1 0 3.070672 1.318281 -0.923377 17 16 0 -1.604267 0.077622 -0.233261 18 8 0 -1.717582 1.422667 -0.778767 19 8 0 -0.629045 -0.908992 -1.219657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342648 0.000000 3 C 2.411096 1.514470 0.000000 4 C 2.842200 2.471982 1.526705 0.000000 5 C 2.462063 2.842450 2.501687 1.484362 0.000000 6 C 1.492879 2.407329 2.639587 2.487611 1.509885 7 H 1.083048 2.157103 3.448313 3.863601 3.319455 8 H 2.161257 1.079452 2.246142 3.326630 3.857462 9 H 3.379260 2.219421 1.108404 2.225681 3.488533 10 H 2.188349 3.364357 3.743837 3.462684 2.191717 11 C 3.579239 4.108783 3.780838 2.502402 1.335305 12 H 4.473507 4.797304 4.272088 2.800230 2.130838 13 C 4.106835 3.579166 2.503839 1.333325 2.506885 14 H 4.748966 3.949342 2.769241 2.130742 3.500566 15 H 3.950782 4.751702 4.630328 3.497044 2.132027 16 H 4.795812 4.470081 3.511542 2.129905 2.809046 17 S 2.682367 3.029909 2.679766 3.040981 2.680570 18 O 3.896768 4.266392 3.585441 3.451018 2.960347 19 O 2.852592 2.375452 1.444025 2.409445 2.945418 6 7 8 9 10 6 C 0.000000 7 H 2.225585 0.000000 8 H 3.440734 2.601570 0.000000 9 H 3.747675 4.343950 2.502475 0.000000 10 H 1.104498 2.462147 4.323258 4.851745 0.000000 11 C 2.497108 4.240608 5.079822 4.689096 2.663629 12 H 3.500787 5.176584 5.703504 5.014063 3.744026 13 C 3.766812 5.086313 4.236178 2.693621 4.661753 14 H 4.614405 5.736524 4.400451 2.501737 5.587585 15 H 2.771781 4.403099 5.729451 5.614484 2.481488 16 H 4.262613 5.709436 5.163904 3.775480 4.988127 17 S 1.879124 3.483124 3.992553 3.580493 2.484964 18 O 2.693862 4.703352 5.281820 4.401163 3.027247 19 O 2.683334 3.847325 3.151779 2.012830 3.674269 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026823 2.818798 0.000000 14 H 4.107384 3.856608 1.081050 0.000000 15 H 1.079892 1.801291 4.106399 5.186684 0.000000 16 H 2.822103 2.241920 1.082038 1.804253 3.857632 17 S 3.700007 4.544934 4.231179 4.855150 4.051177 18 O 3.559779 4.247182 4.374517 5.063869 3.825822 19 O 4.186186 4.794911 3.416581 3.710496 4.883085 16 17 18 19 16 H 0.000000 17 S 4.885750 0.000000 18 O 4.791574 1.455872 0.000000 19 O 4.328560 1.702188 2.610734 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 -0.349390 -0.986060 1.704308 2 6 0 0.139619 -1.910895 0.862730 3 6 0 0.459723 -1.404292 -0.528135 4 6 0 1.376086 -0.189020 -0.408879 5 6 0 0.851956 0.822208 0.542979 6 6 0 -0.458298 0.401427 1.164211 7 1 0 -0.657326 -1.171673 2.725932 8 1 0 0.292880 -2.955438 1.087806 9 1 0 0.820064 -2.180525 -1.232532 10 1 0 -0.847546 1.136664 1.890730 11 6 0 1.442153 1.985800 0.827167 12 1 0 2.369528 2.308662 0.375943 13 6 0 2.509638 -0.086663 -1.103385 14 1 0 2.855672 -0.840230 -1.796976 15 1 0 1.035337 2.709403 1.517867 16 1 0 3.172470 0.766168 -1.039050 17 16 0 -1.629880 0.257545 -0.297911 18 8 0 -1.560086 1.515805 -1.026935 19 8 0 -0.788904 -0.976904 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201251 0.9691565 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 352.8268344352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Exo.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) = -0.323588813788E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912294 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414659 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821077 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 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 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 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 6.572395 Mulliken charges: 1 1 C -0.095680 2 C -0.250173 3 C 0.156561 4 C -0.047123 5 C 0.087706 6 C -0.414659 7 H 0.149671 8 H 0.164195 9 H 0.148924 10 H 0.178923 11 C -0.360114 12 H 0.162771 13 C -0.311786 14 H 0.156917 15 H 0.160813 16 H 0.160702 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.085979 3 C 0.305485 4 C -0.047123 5 C 0.087706 6 C -0.235736 11 C -0.036530 13 C 0.005833 17 S 1.177460 18 O -0.652713 19 O -0.572395 APT charges: 1 1 C -0.051666 2 C -0.365460 3 C 0.368576 4 C -0.046813 5 C 0.177798 6 C -0.547229 7 H 0.173206 8 H 0.202666 9 H 0.104675 10 H 0.170821 11 C -0.468796 12 H 0.175469 13 C -0.393365 14 H 0.202104 15 H 0.205941 16 H 0.170109 17 S 1.409615 18 O -0.714674 19 O -0.772969 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.162794 3 C 0.473251 4 C -0.046813 5 C 0.177798 6 C -0.376407 11 C -0.087386 13 C -0.021153 17 S 1.409615 18 O -0.714674 19 O -0.772969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268344352D+02 E-N=-6.337255081992D+02 KE=-3.453672820239D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 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 --- -1.5106 -0.7647 -0.0919 0.1476 0.2622 0.7299 Low frequencies --- 55.6703 111.0947 177.5278 Diagonal vibrational polarizability: 31.2513017 11.5906120 24.4038405 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 -- 55.6703 111.0947 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 2 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 3 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 6 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 7 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 8 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 9 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 10 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 11 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 13 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 16 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 17 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 19 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 4 5 6 A A A Frequencies -- 226.3985 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5742 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 2 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 3 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 5 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 6 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 7 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 8 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 9 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 10 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 11 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 12 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 13 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 14 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 16 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 18 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 19 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 2 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 4 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 5 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 6 6 -0.04 -0.04 0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 7 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 8 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 9 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 10 1 -0.11 -0.06 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 11 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 12 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 13 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 14 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 15 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 16 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 17 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 18 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 19 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 3 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 6 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 7 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 8 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 9 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 10 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 11 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 13 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 14 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 15 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 16 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 19 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0276 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 2 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 3 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 4 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 5 6 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 6 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 7 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 8 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 9 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 -0.05 0.04 -0.05 10 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 0.02 0.02 11 6 0.06 0.12 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 12 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.02 -0.02 0.04 13 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 14 1 0.12 0.08 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 15 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 16 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 17 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4330 698.0351 751.3022 Red. masses -- 6.4502 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8097 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 5 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 6 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 7 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 8 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 9 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 10 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 13 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 14 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 15 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 16 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 18 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.3056 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 6 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 7 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 8 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 9 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 10 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 13 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 2 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 3 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 7 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 8 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 9 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 10 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 13 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 16 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 25 26 27 A A A Frequencies -- 1029.6129 1035.9528 1042.0022 Red. masses -- 1.3837 3.1413 1.4157 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1382 66.3752 132.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 3 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 6 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 7 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 8 1 0.01 0.01 0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 9 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 10 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 12 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 13 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 14 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 15 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 16 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8692 1074.0074 1091.9265 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5110 138.7828 118.8279 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 6 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 7 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 8 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 9 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 10 1 0.05 -0.35 0.27 0.24 -0.34 0.42 -0.45 0.43 -0.64 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 13 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 15 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 16 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4905 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3545 3.5693 6.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 5 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 6 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 7 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 8 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 9 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 10 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 15 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1198.6419 1225.2985 1258.0413 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4607 13.9249 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 6 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 7 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 8 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 9 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 10 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 11 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 13 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 16 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3360 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4334 0.2463 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 4 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 5 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 6 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 7 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 8 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 9 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 10 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 12 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 14 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 15 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 16 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9561 1790.8908 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 3 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 5 6 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 6 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 7 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 8 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 9 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 10 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 11 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 12 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 13 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 16 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4504 2705.5045 2720.2205 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 7 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 8 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 10 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 13 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3837 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8732 75.9155 100.4167 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 9 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 10 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 11 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 13 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 15 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 16 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2773.0164 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4836 124.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 8 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 9 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 10 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 12 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 13 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 15 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 16 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 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 0.00 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 -- 1329.692351611.196091862.17722 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12013 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39582 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554629 Total V=0 0.104882D+17 16.020703 36.889031 Vib (Bot) 0.235172D-59 -59.628614 -137.299957 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143703 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240976D+01 0.381974 0.879528 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003560 0.000006892 0.000001631 2 6 -0.000001575 0.000006285 -0.000008054 3 6 0.000015672 -0.000003755 0.000016721 4 6 0.000002577 0.000003433 0.000000960 5 6 0.000008661 0.000005592 -0.000013528 6 6 0.000001811 -0.000008541 0.000015715 7 1 0.000000838 -0.000000529 -0.000000475 8 1 -0.000000969 -0.000003396 0.000001071 9 1 0.000000813 -0.000001383 -0.000002702 10 1 0.000002368 -0.000000544 0.000000814 11 6 -0.000003781 -0.000002359 -0.000000945 12 1 0.000000700 -0.000000652 0.000000239 13 6 0.000002439 -0.000000423 0.000005063 14 1 -0.000000898 -0.000000008 -0.000000041 15 1 0.000001469 -0.000001273 0.000001370 16 1 -0.000003254 0.000001183 -0.000001999 17 16 -0.000001401 -0.000027710 -0.000014062 18 8 -0.000002743 0.000025611 -0.000002102 19 8 -0.000019166 0.000001576 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027710 RMS 0.000007784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024663 RMS 0.000003935 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 66.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014873 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 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R2 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R5 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R6 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R7 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R8 2.72881 0.00002 0.00000 0.00010 0.00010 2.72892 R9 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R12 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R13 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R14 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A3 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A4 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A5 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A6 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A7 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A8 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A9 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A10 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A11 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A12 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A15 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A16 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A17 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A18 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A19 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A20 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A21 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A22 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A23 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A24 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D2 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D3 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D4 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D5 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D6 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D7 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D8 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D9 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D10 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D11 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D12 -3.09592 0.00000 0.00000 0.00003 0.00003 -3.09590 D13 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D14 -2.23869 0.00000 0.00000 -0.00012 -0.00012 -2.23882 D15 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D16 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D17 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D18 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D19 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D20 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D21 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D22 -1.99868 0.00000 0.00000 0.00015 0.00015 -1.99852 D23 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D24 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D25 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D26 0.00241 0.00000 0.00000 -0.00014 -0.00014 0.00227 D27 -3.12773 0.00000 0.00000 -0.00025 -0.00025 -3.12797 D28 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D29 0.01076 0.00000 0.00000 -0.00030 -0.00030 0.01046 D30 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D31 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D32 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D33 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D34 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D35 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D36 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D37 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D38 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D39 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D40 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D41 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D42 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D43 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D44 -2.94218 0.00000 0.00000 -0.00007 -0.00007 -2.94225 D45 -0.93816 0.00000 0.00000 0.00009 0.00009 -0.93807 D46 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D47 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D48 1.19476 0.00000 0.00000 -0.00012 -0.00012 1.19465 D49 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88207 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.359860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,19) 1.444 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8791 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.2231 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6726 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9744 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.9837 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0238 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7476 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.7141 -DE/DX = 0.0 ! ! A9 A(2,3,19) 106.7967 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.3285 -DE/DX = 0.0 ! ! A11 A(4,3,19) 108.3676 -DE/DX = 0.0 ! ! A12 A(9,3,19) 103.3239 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,13) 122.0535 -DE/DX = 0.0 ! ! A15 A(5,4,13) 125.5855 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3586 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.0336 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.6044 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1547 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.9799 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.8221 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.0138 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.0188 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.0632 -DE/DX = 0.0 ! ! A25 A(5,11,12) 123.4198 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.6087 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,13,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,13,16) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(6,17,18) 107.0712 -DE/DX = 0.0 ! ! A32 A(6,17,19) 96.9287 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2818 -DE/DX = 0.0 ! ! A34 A(3,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.0802 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4919 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.3099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.118 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.7314 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.9784 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 60.6176 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 128.9054 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 0.6584 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -119.7457 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 53.1872 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -177.3834 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -63.5596 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -128.2676 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.1618 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 114.9856 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -50.4236 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 129.7473 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 179.934 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 0.1048 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 65.3135 -DE/DX = 0.0 ! ! D22 D(19,3,4,13) -114.5157 -DE/DX = 0.0 ! ! D23 D(2,3,19,17) 59.7407 -DE/DX = 0.0 ! ! D24 D(4,3,19,17) -57.2579 -DE/DX = 0.0 ! ! D25 D(9,3,19,17) -178.9075 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.1379 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.2057 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 179.9598 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) 0.6163 -DE/DX = 0.0 ! ! D30 D(3,4,13,14) 0.4675 -DE/DX = 0.0 ! ! D31 D(3,4,13,16) 179.7087 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -179.3382 -DE/DX = 0.0 ! ! D33 D(5,4,13,16) -0.097 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 50.0058 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 178.7807 -DE/DX = 0.0 ! ! D36 D(4,5,6,17) -61.8646 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -130.6322 -DE/DX = 0.0 ! ! D38 D(11,5,6,10) -1.8574 -DE/DX = 0.0 ! ! D39 D(11,5,6,17) 117.4973 -DE/DX = 0.0 ! ! D40 D(4,5,11,12) 0.5217 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) 179.4311 -DE/DX = 0.0 ! ! D42 D(6,5,11,12) -178.7576 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 0.1517 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -168.5742 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -53.7526 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) -52.889 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 61.9327 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 68.4549 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -176.7235 -DE/DX = 0.0 ! ! D50 D(6,17,19,3) -3.5541 -DE/DX = 0.0 ! ! 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YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:29:11 2017.