Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8220. 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\Freeze Non aromatic Xylylene Exo Optimisation.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 -0.14851 1.05309 -1.80117 C 0.34048 1.97801 -0.95966 C 0.66078 1.47154 0.43115 C 1.57721 0.25631 0.31205 C 1.0532 -0.75494 -0.63984 C -0.25718 -0.33437 -1.261 H -0.45662 1.23866 -2.82274 H 0.49356 3.02256 -1.18487 H 1.02104 2.24786 1.13551 H -0.64632 -1.06972 -1.98746 C 1.64363 -1.91835 -0.92427 H 2.57113 -2.24107 -0.47319 C 2.71061 0.1539 1.00678 H 3.05658 0.90748 1.7004 H 1.23695 -2.64192 -1.61507 H 3.37336 -0.69901 0.94267 S -1.93126 -0.30963 0.46418 O -1.86727 -1.56665 1.19592 O -1.07171 0.91902 1.26967 Add virtual bond connecting atoms O19 and C3 Dist= 3.78D+00. The following ModRedundant input section has been read: B 3 19 F B 6 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 estimate D2E/DX2 ! ! R2 R(1,6) 1.4929 estimate D2E/DX2 ! ! R3 R(1,7) 1.083 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,8) 1.0795 estimate D2E/DX2 ! ! R6 R(3,4) 1.5267 estimate D2E/DX2 ! ! R7 R(3,9) 1.1084 estimate D2E/DX2 ! ! R8 R(3,19) 2.0025 Frozen ! ! R9 R(4,5) 1.4844 estimate D2E/DX2 ! ! R10 R(4,13) 1.3333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5099 estimate D2E/DX2 ! ! R12 R(5,11) 1.3353 estimate D2E/DX2 ! ! R13 R(6,10) 1.1045 estimate D2E/DX2 ! ! R14 R(6,17) 2.404 Frozen ! ! R15 R(11,12) 1.0807 estimate D2E/DX2 ! ! R16 R(11,15) 1.0799 estimate D2E/DX2 ! ! R17 R(13,14) 1.0811 estimate D2E/DX2 ! ! R18 R(13,16) 1.082 estimate D2E/DX2 ! ! R19 R(17,18) 1.4559 estimate D2E/DX2 ! ! R20 R(17,19) 1.7021 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.102 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.2222 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.6747 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.9762 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.9785 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0272 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.7545 estimate D2E/DX2 ! ! A8 A(2,3,9) 114.7154 estimate D2E/DX2 ! ! A9 A(2,3,19) 107.0889 estimate D2E/DX2 ! ! A10 A(4,3,9) 114.3291 estimate D2E/DX2 ! ! A11 A(4,3,19) 109.4128 estimate D2E/DX2 ! ! A12 A(9,3,19) 102.0258 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3588 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.0564 estimate D2E/DX2 ! ! A15 A(5,4,13) 125.5845 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.3603 estimate D2E/DX2 ! ! A17 A(4,5,11) 125.035 estimate D2E/DX2 ! ! A18 A(6,5,11) 122.6015 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.1543 estimate D2E/DX2 ! ! A20 A(1,6,10) 113.9811 estimate D2E/DX2 ! ! A21 A(5,6,10) 113.0108 estimate D2E/DX2 ! ! A22 A(5,11,12) 123.4201 estimate D2E/DX2 ! ! A23 A(5,11,15) 123.6094 estimate D2E/DX2 ! ! A24 A(12,11,15) 112.9627 estimate D2E/DX2 ! ! A25 A(4,13,14) 123.5604 estimate D2E/DX2 ! ! A26 A(4,13,16) 123.3899 estimate D2E/DX2 ! ! A27 A(14,13,16) 113.0459 estimate D2E/DX2 ! ! A28 A(18,17,19) 111.2965 estimate D2E/DX2 ! ! A29 A(3,19,17) 115.9708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -2.081 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.4924 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 178.306 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1206 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -50.729 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -178.9725 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 128.9107 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.6672 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 53.1838 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -177.3789 estimate D2E/DX2 ! ! D11 D(1,2,3,19) -64.9548 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -128.2724 estimate D2E/DX2 ! ! D13 D(8,2,3,9) 1.165 estimate D2E/DX2 ! ! D14 D(8,2,3,19) 113.589 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -50.4108 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 129.7673 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 179.9384 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 0.1165 estimate D2E/DX2 ! ! D19 D(19,3,4,5) 66.2491 estimate D2E/DX2 ! ! D20 D(19,3,4,13) -113.5727 estimate D2E/DX2 ! ! D21 D(2,3,19,17) 60.0752 estimate D2E/DX2 ! ! D22 D(4,3,19,17) -57.6336 estimate D2E/DX2 ! ! D23 D(9,3,19,17) -179.0789 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 0.124 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -179.2273 estimate D2E/DX2 ! ! D26 D(13,4,5,6) 179.9384 estimate D2E/DX2 ! ! D27 D(13,4,5,11) 0.587 estimate D2E/DX2 ! ! D28 D(3,4,13,14) 0.4593 estimate D2E/DX2 ! ! D29 D(3,4,13,16) 179.6963 estimate D2E/DX2 ! ! D30 D(5,4,13,14) -179.3381 estimate D2E/DX2 ! ! D31 D(5,4,13,16) -0.1012 estimate D2E/DX2 ! ! D32 D(4,5,6,1) 50.0127 estimate D2E/DX2 ! ! D33 D(4,5,6,10) 178.7864 estimate D2E/DX2 ! ! D34 D(11,5,6,1) -130.6178 estimate D2E/DX2 ! ! D35 D(11,5,6,10) -1.8441 estimate D2E/DX2 ! ! D36 D(4,5,11,12) 0.5257 estimate D2E/DX2 ! ! D37 D(4,5,11,15) 179.4379 estimate D2E/DX2 ! ! D38 D(6,5,11,12) -178.7622 estimate D2E/DX2 ! ! D39 D(6,5,11,15) 0.15 estimate D2E/DX2 ! ! D40 D(18,17,19,3) 107.4811 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148508 1.053089 -1.801170 2 6 0 0.340484 1.978009 -0.959664 3 6 0 0.660783 1.471543 0.431153 4 6 0 1.577208 0.256311 0.312054 5 6 0 1.053204 -0.754937 -0.639837 6 6 0 -0.257182 -0.334371 -1.261003 7 1 0 -0.456616 1.238663 -2.822744 8 1 0 0.493558 3.022562 -1.184874 9 1 0 1.021036 2.247862 1.135511 10 1 0 -0.646320 -1.069722 -1.987457 11 6 0 1.643635 -1.918346 -0.924265 12 1 0 2.571128 -2.241073 -0.473185 13 6 0 2.710615 0.153902 1.006782 14 1 0 3.056580 0.907477 1.700400 15 1 0 1.236949 -2.641920 -1.615070 16 1 0 3.373360 -0.699013 0.942674 17 16 0 -1.931258 -0.309630 0.464183 18 8 0 -1.867271 -1.566650 1.195919 19 8 0 -1.071706 0.919022 1.269668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342655 0.000000 3 C 2.411083 1.514421 0.000000 4 C 2.842300 2.472043 1.526698 0.000000 5 C 2.462065 2.842403 2.501645 1.484351 0.000000 6 C 1.492862 2.407304 2.639579 2.487650 1.509912 7 H 1.083043 2.157097 3.448284 3.863731 3.319500 8 H 2.161225 1.079464 2.246145 3.326745 3.857430 9 H 3.379262 2.219399 1.108410 2.225687 3.488509 10 H 2.188343 3.364343 3.743824 3.462686 2.191701 11 C 3.579129 4.108654 3.780807 2.502405 1.335301 12 H 4.473418 4.797196 4.272091 2.800251 2.130837 13 C 4.107033 3.579357 2.503865 1.333321 2.506861 14 H 4.749188 3.949577 2.769296 2.130742 3.500549 15 H 3.950597 4.751521 4.630289 3.497045 2.132029 16 H 4.796050 4.470310 3.511558 2.129903 2.809020 17 S 3.188577 3.524406 3.145209 3.557072 3.213124 18 O 4.335865 4.699503 4.025735 3.996103 3.543735 19 O 3.209410 2.843529 2.002475 2.893606 3.311131 6 7 8 9 10 6 C 0.000000 7 H 2.225589 0.000000 8 H 3.440698 2.601489 0.000000 9 H 3.747672 4.343929 2.502515 0.000000 10 H 1.104493 2.462181 4.323222 4.851739 0.000000 11 C 2.497093 4.240517 5.079682 4.689093 2.663538 12 H 3.500787 5.176507 5.703389 5.014103 3.743936 13 C 3.766839 5.086583 4.236497 2.693681 4.661731 14 H 4.614446 5.736816 4.400849 2.501834 5.587582 15 H 2.771746 4.402904 5.729228 5.614471 2.481367 16 H 4.262627 5.709788 5.164285 3.775538 4.988078 17 S 2.404040 3.921182 4.438764 3.963267 2.870425 18 O 3.185493 5.099940 5.683534 4.785026 3.445511 19 O 2.939173 4.150704 3.591617 2.482616 3.839911 11 12 13 14 15 11 C 0.000000 12 H 1.080680 0.000000 13 C 3.026814 2.818805 0.000000 14 H 4.107378 3.856618 1.081052 0.000000 15 H 1.079891 1.801281 4.106388 5.186677 0.000000 16 H 2.822088 2.241915 1.082037 1.804247 3.857615 17 S 4.158799 4.988046 4.696409 5.280919 4.449764 18 O 4.116471 4.789587 4.894192 5.533544 4.323661 19 O 4.498563 5.127765 3.867876 4.150711 5.131462 16 17 18 19 16 H 0.000000 17 S 5.340369 0.000000 18 O 5.318002 1.455896 0.000000 19 O 4.741684 1.702122 2.610925 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 0.344647 -1.161928 1.690238 2 6 0 0.762461 -1.947044 0.684382 3 6 0 0.717923 -1.306879 -0.687361 4 6 0 1.474760 0.018007 -0.635545 5 6 0 1.034890 0.875805 0.493170 6 6 0 -0.051952 0.228116 1.317249 7 1 0 0.282730 -1.458723 2.729979 8 1 0 1.092312 -2.970954 0.774096 9 1 0 1.020369 -1.973290 -1.519825 10 1 0 -0.372522 0.848398 2.173047 11 6 0 1.516797 2.090954 0.765581 12 1 0 2.280460 2.574883 0.173551 13 6 0 2.415654 0.330846 -1.526945 14 1 0 2.703557 -0.315918 -2.343940 15 1 0 1.173300 2.699456 1.588928 16 1 0 2.961736 1.264879 -1.513439 17 16 0 -2.031375 0.076144 -0.038553 18 8 0 -2.283704 1.375467 -0.644953 19 8 0 -1.207675 -0.957255 -1.111318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3193841 0.8776615 0.7931444 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1386388220 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) = 0.875926466570E-01 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 1.0026 ********************************************************************** 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 -- -1.13867 -1.09142 -1.01270 -0.98041 -0.96023 Alpha occ. eigenvalues -- -0.88004 -0.84832 -0.76740 -0.75917 -0.70839 Alpha occ. eigenvalues -- -0.63321 -0.61221 -0.59798 -0.55867 -0.54617 Alpha occ. eigenvalues -- -0.53715 -0.51832 -0.50413 -0.49201 -0.48969 Alpha occ. eigenvalues -- -0.47093 -0.45035 -0.44008 -0.42525 -0.40188 Alpha occ. eigenvalues -- -0.39487 -0.37564 -0.36484 -0.30481 Alpha virt. eigenvalues -- -0.04412 -0.03321 0.01158 0.02576 0.03687 Alpha virt. eigenvalues -- 0.04900 0.07213 0.11805 0.12606 0.13969 Alpha virt. eigenvalues -- 0.14922 0.16115 0.17754 0.19019 0.19138 Alpha virt. eigenvalues -- 0.19766 0.20286 0.20411 0.20561 0.21020 Alpha virt. eigenvalues -- 0.21338 0.21452 0.21530 0.21661 0.22380 Alpha virt. eigenvalues -- 0.22977 0.24035 0.25468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.979589 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.732234 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055718 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.878627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.427593 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 0.863600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826649 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865980 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848918 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840119 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 4.296704 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843704 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836798 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833193 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837647 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.603917 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 6.679356 Mulliken charges: 1 1 C 0.020411 2 C -0.349913 3 C 0.267766 4 C -0.055718 5 C 0.121373 6 C -0.427593 7 H 0.136400 8 H 0.173351 9 H 0.134020 10 H 0.151082 11 C -0.399739 12 H 0.159881 13 C -0.296704 14 H 0.156296 15 H 0.163202 16 H 0.166807 17 S 1.162353 18 O -0.603917 19 O -0.679356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156811 2 C -0.176562 3 C 0.401785 4 C -0.055718 5 C 0.121373 6 C -0.276512 11 C -0.076657 13 C 0.026400 17 S 1.162353 18 O -0.603917 19 O -0.679356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1570 Y= -1.6017 Z= 2.9446 Tot= 3.9861 N-N= 3.391386388220D+02 E-N=-6.076527832489D+02 KE=-3.391940869862D+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 -0.013401873 -0.043885237 0.011370186 2 6 0.000143642 -0.004910462 0.053478625 3 6 -0.003946141 0.004441446 -0.024407509 4 6 -0.032798281 0.003942950 0.007640666 5 6 -0.029233857 0.008448547 0.005015420 6 6 -0.001363281 0.009055216 -0.008381982 7 1 -0.002669713 0.000896603 0.000471790 8 1 -0.002501186 0.000328797 0.002405489 9 1 -0.018216541 -0.009892371 0.003783923 10 1 -0.002677174 0.004815160 0.010432843 11 6 0.001635093 -0.002650835 0.001001230 12 1 -0.000143354 0.000271812 -0.001060163 13 6 0.000599477 0.002654323 0.003385806 14 1 0.000114106 -0.000156909 0.000968938 15 1 -0.000095911 0.000334905 0.000397185 16 1 0.000858050 0.000285984 -0.001716825 17 16 0.082999832 0.043480588 0.012820462 18 8 -0.001008069 0.009919794 -0.013422573 19 8 0.021705178 -0.027380310 -0.064183508 ------------------------------------------------------------------- Cartesian Forces: Max 0.082999832 RMS 0.020178144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079402726 RMS 0.015993016 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00848 0.01210 0.01268 0.01314 Eigenvalues --- 0.01557 0.01684 0.02064 0.02585 0.02945 Eigenvalues --- 0.02945 0.02971 0.02971 0.04664 0.05415 Eigenvalues --- 0.08145 0.10849 0.11036 0.14604 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18847 0.21250 0.22078 0.24998 0.25000 Eigenvalues --- 0.25000 0.28524 0.29184 0.30427 0.31789 Eigenvalues --- 0.32769 0.33190 0.33237 0.35629 0.35636 Eigenvalues --- 0.35749 0.35868 0.35912 0.36008 0.36059 Eigenvalues --- 0.53988 0.58271 0.58728 0.933541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.38165807D-02 EMin= 2.32018519D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.09247074 RMS(Int)= 0.00479390 Iteration 2 RMS(Cart)= 0.00597720 RMS(Int)= 0.00166431 Iteration 3 RMS(Cart)= 0.00001604 RMS(Int)= 0.00166427 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166427 Iteration 1 RMS(Cart)= 0.00014250 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00003530 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003558 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 0.02623 0.00000 0.03568 0.03563 2.57288 R2 2.82110 -0.03363 0.00000 -0.07243 -0.07227 2.74883 R3 2.04665 0.00047 0.00000 0.00097 0.00097 2.04763 R4 2.86184 -0.04141 0.00000 -0.10028 -0.10051 2.76133 R5 2.03989 -0.00054 0.00000 -0.00111 -0.00111 2.03878 R6 2.88504 -0.02222 0.00000 -0.05643 -0.05639 2.82866 R7 2.09459 -0.01044 0.00000 -0.02335 -0.02335 2.07124 R8 3.78413 -0.07280 0.00000 0.00000 0.00000 3.78413 R9 2.80502 0.00639 0.00000 0.01258 0.01237 2.81739 R10 2.51961 0.00250 0.00000 0.00332 0.00332 2.52293 R11 2.85332 -0.02155 0.00000 -0.04873 -0.04894 2.80438 R12 2.52335 0.00233 0.00000 0.00312 0.00312 2.52647 R13 2.08719 -0.00912 0.00000 -0.02018 -0.02018 2.06701 R14 4.54298 -0.05691 0.00000 0.00000 0.00000 4.54298 R15 2.04219 -0.00065 0.00000 -0.00134 -0.00134 2.04085 R16 2.04070 -0.00044 0.00000 -0.00091 -0.00091 2.03979 R17 2.04289 0.00055 0.00000 0.00113 0.00113 2.04403 R18 2.04475 0.00040 0.00000 0.00083 0.00083 2.04559 R19 2.75124 -0.01536 0.00000 -0.01327 -0.01327 2.73798 R20 3.21654 -0.07940 0.00000 -0.16516 -0.16506 3.05148 A1 2.02636 0.00416 0.00000 0.03978 0.03735 2.06371 A2 2.18554 -0.00239 0.00000 -0.02108 -0.01992 2.16563 A3 2.07126 -0.00179 0.00000 -0.01877 -0.01758 2.05368 A4 2.00671 0.00562 0.00000 0.03712 0.03431 2.04102 A5 2.19874 -0.00117 0.00000 -0.01216 -0.01082 2.18792 A6 2.07742 -0.00437 0.00000 -0.02455 -0.02321 2.05421 A7 1.89812 0.00495 0.00000 0.05488 0.04956 1.94768 A8 2.00216 0.00593 0.00000 0.04653 0.04186 2.04402 A9 1.86905 -0.00270 0.00000 -0.04401 -0.04316 1.82589 A10 1.99542 0.00745 0.00000 0.04779 0.04245 2.03787 A11 1.90961 -0.00827 0.00000 -0.06351 -0.06257 1.84704 A12 1.78069 -0.01001 0.00000 -0.06428 -0.06226 1.71843 A13 1.96103 0.00701 0.00000 0.03691 0.03403 1.99506 A14 2.13029 -0.00679 0.00000 -0.02764 -0.02631 2.10398 A15 2.19186 -0.00021 0.00000 -0.00920 -0.00788 2.18398 A16 1.96106 0.00398 0.00000 0.03298 0.02978 1.99084 A17 2.18227 -0.00239 0.00000 -0.01755 -0.01614 2.16613 A18 2.13980 -0.00156 0.00000 -0.01513 -0.01373 2.12607 A19 1.92256 0.00464 0.00000 0.04898 0.04230 1.96486 A20 1.98935 0.00624 0.00000 0.04639 0.04252 2.03186 A21 1.97241 0.00554 0.00000 0.04443 0.04089 2.01330 A22 2.15409 0.00060 0.00000 0.00243 0.00242 2.15651 A23 2.15739 -0.00051 0.00000 -0.00202 -0.00203 2.15536 A24 1.97157 -0.00009 0.00000 -0.00032 -0.00033 1.97124 A25 2.15654 0.00084 0.00000 0.00339 0.00337 2.15991 A26 2.15356 -0.00092 0.00000 -0.00364 -0.00365 2.14991 A27 1.97302 0.00008 0.00000 0.00035 0.00034 1.97336 A28 1.94249 0.01558 0.00000 0.04375 0.04375 1.98624 A29 2.02407 -0.00767 0.00000 -0.05893 -0.06153 1.96255 D1 -0.03632 0.00021 0.00000 0.00294 0.00335 -0.03297 D2 3.13273 -0.00367 0.00000 -0.01451 -0.01427 3.11847 D3 3.11203 0.00337 0.00000 0.01593 0.01646 3.12849 D4 -0.00210 -0.00050 0.00000 -0.00152 -0.00116 -0.00326 D5 -0.88539 0.01534 0.00000 0.12722 0.12889 -0.75650 D6 -3.12366 -0.00130 0.00000 -0.01334 -0.01377 -3.13743 D7 2.24992 0.01239 0.00000 0.11510 0.11661 2.36652 D8 0.01164 -0.00425 0.00000 -0.02547 -0.02605 -0.01441 D9 0.92823 -0.01630 0.00000 -0.12421 -0.12596 0.80227 D10 -3.09585 0.00311 0.00000 0.02744 0.02884 -3.06701 D11 -1.13368 -0.00768 0.00000 -0.05408 -0.05332 -1.18699 D12 -2.23878 -0.01268 0.00000 -0.10794 -0.10961 -2.34839 D13 0.02033 0.00673 0.00000 0.04371 0.04519 0.06552 D14 1.98250 -0.00405 0.00000 -0.03781 -0.03697 1.94553 D15 -0.87983 0.01376 0.00000 0.11058 0.11287 -0.76697 D16 2.26487 0.01034 0.00000 0.08891 0.09112 2.35599 D17 3.14052 -0.00473 0.00000 -0.03969 -0.04098 3.09953 D18 0.00203 -0.00815 0.00000 -0.06136 -0.06273 -0.06070 D19 1.15627 0.00872 0.00000 0.05350 0.05286 1.20912 D20 -1.98222 0.00531 0.00000 0.03184 0.03111 -1.95111 D21 1.04851 -0.00102 0.00000 -0.01310 -0.01379 1.03472 D22 -1.00590 -0.00098 0.00000 -0.01977 -0.01862 -1.02451 D23 -3.12552 -0.00033 0.00000 -0.01064 -0.01118 -3.13670 D24 0.00216 0.00045 0.00000 0.00908 0.00920 0.01136 D25 -3.12811 -0.00331 0.00000 -0.02016 -0.02036 3.13472 D26 3.14052 0.00400 0.00000 0.03163 0.03207 -3.11060 D27 0.01025 0.00023 0.00000 0.00238 0.00251 0.01275 D28 0.00802 0.00257 0.00000 0.01873 0.01852 0.02654 D29 3.13629 0.00351 0.00000 0.02835 0.02814 -3.11875 D30 -3.13004 -0.00132 0.00000 -0.00599 -0.00578 -3.13582 D31 -0.00177 -0.00038 0.00000 0.00363 0.00383 0.00207 D32 0.87289 -0.01616 0.00000 -0.13514 -0.13624 0.73665 D33 3.12041 0.00069 0.00000 0.00498 0.00566 3.12608 D34 -2.27971 -0.01251 0.00000 -0.10675 -0.10746 -2.38718 D35 -0.03219 0.00435 0.00000 0.03338 0.03444 0.00225 D36 0.00918 0.00138 0.00000 0.00896 0.00878 0.01795 D37 3.13178 0.00192 0.00000 0.01446 0.01428 -3.13712 D38 -3.11999 -0.00279 0.00000 -0.02343 -0.02325 3.13994 D39 0.00262 -0.00225 0.00000 -0.01793 -0.01774 -0.01513 D40 1.87590 -0.00877 0.00000 -0.11255 -0.11255 1.76335 Item Value Threshold Converged? Maximum Force 0.079405 0.000450 NO RMS Force 0.012785 0.000300 NO Maximum Displacement 0.513722 0.001800 NO RMS Displacement 0.094460 0.001200 NO Predicted change in Energy=-3.286771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190495 1.031353 -1.786951 2 6 0 0.296446 1.966588 -0.925592 3 6 0 0.708518 1.498713 0.395957 4 6 0 1.539091 0.256654 0.306350 5 6 0 1.017340 -0.763021 -0.648014 6 6 0 -0.225297 -0.355491 -1.349491 7 1 0 -0.539278 1.251789 -2.788878 8 1 0 0.393342 3.020040 -1.137314 9 1 0 1.033079 2.258564 1.116107 10 1 0 -0.618291 -1.082181 -2.066365 11 6 0 1.607987 -1.938540 -0.886191 12 1 0 2.512706 -2.262764 -0.393541 13 6 0 2.656707 0.134271 1.026346 14 1 0 3.012182 0.887067 1.716930 15 1 0 1.223459 -2.668105 -1.582607 16 1 0 3.299598 -0.735338 0.979120 17 16 0 -1.775569 -0.206724 0.481883 18 8 0 -1.595421 -1.532208 1.038553 19 8 0 -0.996431 0.952113 1.292774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361512 0.000000 3 C 2.406603 1.461233 0.000000 4 C 2.823745 2.446574 1.496860 0.000000 5 C 2.444550 2.836812 2.510116 1.490897 0.000000 6 C 1.454620 2.417428 2.712318 2.495916 1.484015 7 H 1.083558 2.163610 3.429451 3.858801 3.326532 8 H 2.172043 1.078877 2.182818 3.321627 3.865274 9 H 3.380966 2.190072 1.096053 2.217972 3.498907 10 H 2.174422 3.381287 3.805846 3.475134 2.188349 11 C 3.586945 4.119674 3.777254 2.499155 1.336950 12 H 4.483314 4.804405 4.245834 2.790205 2.133098 13 C 4.101946 3.569073 2.460596 1.335079 2.509210 14 H 4.749226 3.939989 2.725059 2.134749 3.506443 15 H 3.965730 4.771939 4.641362 3.495997 2.131969 16 H 4.790939 4.466235 3.470556 2.129801 2.803040 17 S 3.031981 3.316251 3.014397 3.351493 3.063736 18 O 4.065605 4.436057 3.861030 3.682570 3.203542 19 O 3.184418 2.760768 2.002475 2.808125 3.280795 6 7 8 9 10 6 C 0.000000 7 H 2.180313 0.000000 8 H 3.438305 2.593098 0.000000 9 H 3.807358 4.328373 2.463132 0.000000 10 H 1.093815 2.444521 4.326056 4.900586 0.000000 11 C 2.466095 4.290590 5.111355 4.685659 2.661292 12 H 3.471051 5.234915 5.740464 4.991066 3.741024 13 C 3.767017 5.100892 4.258158 2.675228 4.665858 14 H 4.629056 5.748756 4.422059 2.481701 5.601035 15 H 2.738872 4.464067 5.765620 5.620620 2.478148 16 H 4.241651 5.734409 5.198893 3.757569 4.974448 17 S 2.404040 3.788609 4.211649 3.790566 2.932454 18 O 2.994104 4.849258 5.423333 4.613566 3.286004 19 O 3.047300 4.118091 3.480391 2.420111 3.945270 11 12 13 14 15 11 C 0.000000 12 H 1.079973 0.000000 13 C 3.009012 2.789729 0.000000 14 H 4.090484 3.824265 1.081652 0.000000 15 H 1.079408 1.800094 4.088293 5.169693 0.000000 16 H 2.790811 2.199187 1.082478 1.805318 3.822092 17 S 4.039711 4.835594 4.478592 5.064018 4.394847 18 O 3.759198 4.411498 4.567045 5.248152 4.013330 19 O 4.459456 5.049072 3.753034 4.031516 5.128518 16 17 18 19 16 H 0.000000 17 S 5.126792 0.000000 18 O 4.959813 1.448876 0.000000 19 O 4.626201 1.614776 2.568125 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 0.114232 -1.045431 1.757871 2 6 0 0.479664 -1.932859 0.792135 3 6 0 0.625485 -1.411537 -0.565128 4 6 0 1.401849 -0.131881 -0.583284 5 6 0 1.015162 0.835747 0.482991 6 6 0 -0.061184 0.348522 1.380983 7 1 0 -0.038106 -1.308432 2.797929 8 1 0 0.660429 -2.985111 0.947266 9 1 0 0.848899 -2.135613 -1.357045 10 1 0 -0.350938 1.036125 2.180781 11 6 0 1.585526 2.033124 0.651541 12 1 0 2.371190 2.414870 0.016448 13 6 0 2.364847 0.064821 -1.486821 14 1 0 2.623646 -0.651402 -2.254949 15 1 0 1.300275 2.724541 1.429807 16 1 0 2.965924 0.964238 -1.525753 17 16 0 -1.907661 0.168229 -0.147880 18 8 0 -1.890573 1.514763 -0.682479 19 8 0 -1.235956 -0.929003 -1.123787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077857 0.9607697 0.8604974 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 343.4532353825 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998555 0.029031 0.016683 0.042024 Ang= 6.16 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) = 0.509806496314E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0015 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 -0.006350722 -0.037049012 0.002427182 2 6 0.003982936 -0.000172734 0.038326529 3 6 -0.006143685 0.006081002 -0.019422228 4 6 -0.021091025 -0.004421260 0.006284707 5 6 -0.014034230 0.004574368 0.008185025 6 6 -0.001127102 0.025472918 -0.003223701 7 1 -0.004842895 0.003829982 0.000146071 8 1 -0.005564714 0.002117781 -0.000848121 9 1 -0.011191608 -0.005202497 0.005353957 10 1 -0.004482353 0.001032022 0.007966231 11 6 0.002723525 -0.003213311 0.001263488 12 1 -0.000102121 0.000041300 -0.000587557 13 6 0.003245047 -0.000301900 0.002907940 14 1 -0.000241613 -0.000422441 0.000546172 15 1 -0.000327561 -0.000045576 0.000380477 16 1 0.000705386 0.000159258 -0.000845454 17 16 0.059677859 0.026926213 0.014448850 18 8 -0.006301703 0.004671253 -0.006159743 19 8 0.011466579 -0.024077366 -0.057149825 ------------------------------------------------------------------- Cartesian Forces: Max 0.059677859 RMS 0.015535830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056716370 RMS 0.010809484 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.29D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 5.0454D-01 1.4388D+00 Trust test= 1.11D+00 RLast= 4.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00835 0.01153 0.01226 0.01349 Eigenvalues --- 0.01542 0.01588 0.01968 0.02141 0.02944 Eigenvalues --- 0.02945 0.02970 0.02973 0.03969 0.05528 Eigenvalues --- 0.09143 0.11945 0.12015 0.14271 0.15878 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.17539 0.19637 0.22061 0.23889 0.24995 Eigenvalues --- 0.25093 0.26985 0.28907 0.29627 0.31481 Eigenvalues --- 0.32669 0.33098 0.33552 0.34688 0.35717 Eigenvalues --- 0.35749 0.35872 0.35912 0.36008 0.36218 Eigenvalues --- 0.53555 0.58293 0.58784 0.931901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.43224518D-02 EMin= 2.23251447D-03 Quartic linear search produced a step of 1.37573. Iteration 1 RMS(Cart)= 0.15909746 RMS(Int)= 0.03848786 Iteration 2 RMS(Cart)= 0.04263457 RMS(Int)= 0.01516231 Iteration 3 RMS(Cart)= 0.01262486 RMS(Int)= 0.01054185 Iteration 4 RMS(Cart)= 0.00021875 RMS(Int)= 0.01054125 Iteration 5 RMS(Cart)= 0.00000234 RMS(Int)= 0.01054125 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01054125 Iteration 1 RMS(Cart)= 0.00176817 RMS(Int)= 0.00042186 Iteration 2 RMS(Cart)= 0.00019973 RMS(Int)= 0.00044249 Iteration 3 RMS(Cart)= 0.00002256 RMS(Int)= 0.00044727 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00044784 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00044790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57288 0.01498 0.04902 0.03221 0.08006 2.65294 R2 2.74883 -0.02667 -0.09942 -0.10627 -0.20515 2.54368 R3 2.04763 0.00220 0.00134 0.01108 0.01242 2.06005 R4 2.76133 -0.02497 -0.13828 -0.08535 -0.22531 2.53602 R5 2.03878 0.00173 -0.00152 0.00977 0.00825 2.04703 R6 2.82866 -0.00794 -0.07757 -0.01620 -0.09491 2.73375 R7 2.07124 -0.00340 -0.03213 -0.00486 -0.03699 2.03425 R8 3.78413 -0.04805 0.00000 0.00000 0.00000 3.78413 R9 2.81739 -0.00110 0.01702 -0.01325 0.00082 2.81821 R10 2.52293 0.00456 0.00457 0.01348 0.01805 2.54098 R11 2.80438 -0.00483 -0.06733 0.00535 -0.06354 2.74084 R12 2.52647 0.00365 0.00429 0.01062 0.01491 2.54138 R13 2.06701 -0.00430 -0.02776 -0.01170 -0.03945 2.02756 R14 4.54298 -0.03561 0.00000 0.00000 0.00000 4.54298 R15 2.04085 -0.00037 -0.00184 -0.00111 -0.00295 2.03791 R16 2.03979 -0.00010 -0.00125 0.00004 -0.00121 2.03858 R17 2.04403 -0.00002 0.00156 -0.00082 0.00074 2.04476 R18 2.04559 0.00033 0.00115 0.00122 0.00237 2.04796 R19 2.73798 -0.00742 -0.01825 -0.00911 -0.02735 2.71063 R20 3.05148 -0.05672 -0.22708 -0.20072 -0.42568 2.62581 A1 2.06371 -0.00153 0.05139 -0.01890 0.02393 2.08764 A2 2.16563 -0.00206 -0.02740 -0.01822 -0.04293 2.12270 A3 2.05368 0.00364 -0.02419 0.03890 0.01713 2.07081 A4 2.04102 0.00075 0.04720 0.00364 0.04088 2.08190 A5 2.18792 -0.00294 -0.01489 -0.03346 -0.04385 2.14407 A6 2.05421 0.00219 -0.03193 0.02929 0.00196 2.05616 A7 1.94768 0.01032 0.06818 0.08356 0.11825 2.06593 A8 2.04402 -0.00067 0.05759 -0.00051 0.02336 2.06738 A9 1.82589 -0.00357 -0.05938 -0.03075 -0.08420 1.74170 A10 2.03787 0.00284 0.05840 0.04075 0.06014 2.09801 A11 1.84704 -0.01218 -0.08608 -0.10948 -0.18857 1.65847 A12 1.71843 -0.00198 -0.08565 -0.03417 -0.10437 1.61406 A13 1.99506 -0.00193 0.04681 -0.02747 0.00829 2.00335 A14 2.10398 0.00131 -0.03619 0.02255 -0.00852 2.09546 A15 2.18398 0.00060 -0.01084 0.00515 -0.00014 2.18384 A16 1.99084 0.00014 0.04097 -0.00256 0.02725 2.01809 A17 2.16613 -0.00171 -0.02221 -0.00969 -0.02673 2.13940 A18 2.12607 0.00155 -0.01889 0.01250 -0.00113 2.12494 A19 1.96486 0.00933 0.05819 0.07518 0.09445 2.05931 A20 2.03186 0.00118 0.05849 0.03446 0.06195 2.09381 A21 2.01330 0.00055 0.05625 0.02347 0.04888 2.06218 A22 2.15651 0.00046 0.00333 0.00300 0.00633 2.16284 A23 2.15536 -0.00038 -0.00279 -0.00241 -0.00521 2.15016 A24 1.97124 -0.00009 -0.00045 -0.00068 -0.00113 1.97011 A25 2.15991 0.00029 0.00464 0.00045 0.00507 2.16498 A26 2.14991 -0.00022 -0.00502 0.00051 -0.00454 2.14537 A27 1.97336 -0.00007 0.00046 -0.00097 -0.00053 1.97283 A28 1.98624 0.01729 0.06019 0.09566 0.15585 2.14209 A29 1.96255 0.00690 -0.08464 0.08635 -0.02386 1.93868 D1 -0.03297 0.00253 0.00461 0.03258 0.03735 0.00438 D2 3.11847 0.00322 -0.01963 0.09750 0.07801 -3.08671 D3 3.12849 -0.00037 0.02264 -0.07629 -0.05193 3.07655 D4 -0.00326 0.00032 -0.00159 -0.01138 -0.01127 -0.01454 D5 -0.75650 0.00841 0.17732 0.04405 0.22510 -0.53140 D6 -3.13743 -0.00458 -0.01894 -0.11894 -0.14119 3.00457 D7 2.36652 0.01107 0.16042 0.14526 0.31103 2.67755 D8 -0.01441 -0.00193 -0.03584 -0.01773 -0.05526 -0.06966 D9 0.80227 -0.01044 -0.17329 -0.07335 -0.25317 0.54910 D10 -3.06701 0.00591 0.03967 0.09362 0.13515 -2.93185 D11 -1.18699 0.00101 -0.07335 0.03311 -0.03013 -1.21712 D12 -2.34839 -0.01110 -0.15080 -0.13350 -0.29207 -2.64046 D13 0.06552 0.00525 0.06216 0.03347 0.09625 0.16177 D14 1.94553 0.00035 -0.05086 -0.02704 -0.06903 1.87650 D15 -0.76697 0.00919 0.15528 0.05762 0.22115 -0.54582 D16 2.35599 0.00821 0.12536 0.07048 0.20614 2.56213 D17 3.09953 -0.00549 -0.05638 -0.08998 -0.15826 2.94127 D18 -0.06070 -0.00648 -0.08630 -0.07712 -0.17327 -0.23397 D19 1.20912 0.00320 0.07272 0.00092 0.05976 1.26889 D20 -1.95111 0.00221 0.04280 0.01378 0.04475 -1.90635 D21 1.03472 0.00706 -0.01897 0.25277 0.23216 1.26688 D22 -1.02451 0.00246 -0.02561 0.22121 0.19792 -0.82659 D23 -3.13670 0.00437 -0.01538 0.22862 0.20488 -2.93182 D24 0.01136 0.00078 0.01266 0.01308 0.02260 0.03397 D25 3.13472 -0.00031 -0.02801 0.02865 -0.00032 3.13440 D26 -3.11060 0.00182 0.04412 -0.00065 0.03858 -3.07202 D27 0.01275 0.00072 0.00345 0.01491 0.01566 0.02841 D28 0.02654 0.00117 0.02548 0.00239 0.02645 0.05299 D29 -3.11875 0.00147 0.03871 -0.00080 0.03648 -3.08227 D30 -3.13582 0.00004 -0.00795 0.01639 0.00987 -3.12595 D31 0.00207 0.00034 0.00527 0.01320 0.01990 0.02197 D32 0.73665 -0.00906 -0.18743 -0.05917 -0.24681 0.48984 D33 3.12608 0.00402 0.00779 0.10668 0.11822 -3.03889 D34 -2.38718 -0.00796 -0.14784 -0.07408 -0.22379 -2.61096 D35 0.00225 0.00512 0.04738 0.09177 0.14124 0.14349 D36 0.01795 0.00027 0.01207 -0.00877 0.00157 0.01952 D37 -3.13712 0.00020 0.01965 -0.01770 0.00021 -3.13691 D38 3.13994 -0.00093 -0.03199 0.00778 -0.02247 3.11747 D39 -0.01513 -0.00100 -0.02441 -0.00116 -0.02383 -0.03896 D40 1.76335 0.00531 -0.15483 0.36326 0.20843 1.97178 Item Value Threshold Converged? Maximum Force 0.056672 0.000450 NO RMS Force 0.008854 0.000300 NO Maximum Displacement 0.935828 0.001800 NO RMS Displacement 0.186448 0.001200 NO Predicted change in Energy=-5.500992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181495 1.046153 -1.841855 2 6 0 0.289502 1.985392 -0.910798 3 6 0 0.809099 1.555751 0.249545 4 6 0 1.495685 0.282527 0.265642 5 6 0 0.974718 -0.720991 -0.706788 6 6 0 -0.110000 -0.267257 -1.555993 7 1 0 -0.664869 1.353620 -2.769321 8 1 0 0.212501 3.054860 -1.064813 9 1 0 0.984083 2.275363 1.030795 10 1 0 -0.579923 -0.982850 -2.202749 11 6 0 1.502143 -1.951988 -0.829540 12 1 0 2.322184 -2.317674 -0.232227 13 6 0 2.542826 0.092298 1.087430 14 1 0 2.897713 0.828320 1.796756 15 1 0 1.136007 -2.684020 -1.532259 16 1 0 3.123594 -0.822601 1.099324 17 16 0 -1.280350 -0.312372 0.543448 18 8 0 -1.261834 -1.572204 1.229008 19 8 0 -0.851909 0.870453 1.133469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403878 0.000000 3 C 2.369582 1.342002 0.000000 4 C 2.799572 2.395546 1.446637 0.000000 5 C 2.397499 2.799223 2.474986 1.491333 0.000000 6 C 1.346059 2.377037 2.725449 2.489747 1.450392 7 H 1.090129 2.182674 3.365560 3.876369 3.353551 8 H 2.189505 1.083241 2.081056 3.332042 3.868618 9 H 3.334913 2.082381 1.076481 2.195129 3.463729 10 H 2.099011 3.351939 3.793102 3.464431 2.173334 11 C 3.584448 4.120687 3.734832 2.488478 1.344841 12 H 4.491619 4.807143 4.186281 2.773448 2.142491 13 C 4.112478 3.557273 2.418586 1.344629 2.517860 14 H 4.771631 3.933502 2.699135 2.146598 3.516533 15 H 3.968105 4.786042 4.610570 3.487437 2.135627 16 H 4.802748 4.467382 3.425722 2.136919 2.808920 17 S 2.956813 3.139902 2.818166 2.852621 2.610631 18 O 4.177693 4.431919 3.877140 3.460059 3.077992 19 O 3.054976 2.593249 2.002475 2.570987 3.042335 6 7 8 9 10 6 C 0.000000 7 H 2.099355 0.000000 8 H 3.373682 2.563073 0.000000 9 H 3.788589 4.243764 2.365275 0.000000 10 H 1.072937 2.405684 4.269185 4.849523 0.000000 11 C 2.442346 4.402923 5.175621 4.647551 2.675804 12 H 3.445589 5.370077 5.831645 4.947901 3.753256 13 C 3.762241 5.172502 4.340431 2.683032 4.661844 14 H 4.635467 5.815239 4.511810 2.518454 5.600923 15 H 2.719161 4.590862 5.831476 5.584604 2.507579 16 H 4.220811 5.835650 5.309676 3.765580 4.964414 17 S 2.404040 3.758828 4.019124 3.472972 2.912342 18 O 3.284180 4.990336 5.370754 4.459507 3.548139 19 O 3.012975 3.937030 3.276743 2.314126 3.826102 11 12 13 14 15 11 C 0.000000 12 H 1.078414 0.000000 13 C 2.989466 2.756473 0.000000 14 H 4.071261 3.787517 1.082043 0.000000 15 H 1.078768 1.797584 4.068151 5.149999 0.000000 16 H 2.761365 2.156508 1.083732 1.806371 3.786900 17 S 3.509374 4.195373 3.882827 4.508678 3.971405 18 O 3.467193 3.941588 4.155243 4.835978 3.822351 19 O 4.166670 4.701504 3.483083 3.808069 4.867462 16 17 18 19 16 H 0.000000 17 S 4.468116 0.000000 18 O 4.450922 1.434403 0.000000 19 O 4.321137 1.389518 2.478656 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 0.472708 -1.468635 1.453907 2 6 0 0.899947 -1.948232 0.205578 3 6 0 0.924810 -1.113410 -0.844862 4 6 0 1.194984 0.287140 -0.603561 5 6 0 0.715856 0.798474 0.712892 6 6 0 0.090599 -0.183887 1.577565 7 1 0 0.380422 -2.126841 2.317984 8 1 0 1.171342 -2.983004 0.035271 9 1 0 1.062304 -1.529996 -1.827899 10 1 0 -0.354652 0.157150 2.492245 11 6 0 0.891576 2.073801 1.101816 12 1 0 1.370730 2.826937 0.496694 13 6 0 1.867040 1.010474 -1.516334 14 1 0 2.194618 0.625106 -2.472890 15 1 0 0.552906 2.453133 2.053210 16 1 0 2.141226 2.047296 -1.360461 17 16 0 -1.595388 -0.072608 -0.132544 18 8 0 -2.125448 1.235745 -0.387026 19 8 0 -1.041777 -0.866045 -1.129907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722557 1.1210692 0.9842020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0144134533 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984561 -0.130736 -0.022322 -0.114233 Ang= -20.16 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) = 0.276503421177E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0008 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 -0.014543750 0.017589753 -0.026672840 2 6 -0.007184315 0.034836590 -0.023192659 3 6 0.023240118 0.019306655 0.021498602 4 6 0.014612471 -0.024807684 0.011368200 5 6 0.020423623 -0.017055779 0.016560555 6 6 0.003425591 -0.022101607 -0.010236423 7 1 -0.004003996 0.006298578 0.001189120 8 1 -0.008430478 0.003571822 -0.005243171 9 1 0.003610543 0.003205710 0.012401791 10 1 -0.005389836 -0.009694474 -0.003653887 11 6 -0.001239050 0.001179395 0.000489421 12 1 0.000666314 0.000345743 0.000260772 13 6 -0.000406285 -0.004718500 -0.003264924 14 1 -0.001100017 -0.000299848 -0.001026870 15 1 -0.000145126 -0.000452972 -0.000440556 16 1 -0.000433551 0.000832001 0.000401103 17 16 -0.032830210 -0.061098614 -0.002035016 18 8 -0.002126609 -0.001744126 -0.010577393 19 8 0.011854563 0.054807358 0.022174175 ------------------------------------------------------------------- Cartesian Forces: Max 0.061098614 RMS 0.016779856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071958731 RMS 0.013249310 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.33D-02 DEPred=-5.50D-02 R= 4.24D-01 Trust test= 4.24D-01 RLast= 1.12D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00808 0.00961 0.01258 0.01275 Eigenvalues --- 0.01531 0.01619 0.01895 0.02095 0.02944 Eigenvalues --- 0.02946 0.02970 0.02971 0.03107 0.03795 Eigenvalues --- 0.11371 0.13746 0.14712 0.15777 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16647 Eigenvalues --- 0.19725 0.20518 0.22996 0.23605 0.24976 Eigenvalues --- 0.25162 0.28939 0.29769 0.31410 0.32579 Eigenvalues --- 0.32792 0.33182 0.34125 0.35506 0.35749 Eigenvalues --- 0.35858 0.35912 0.35934 0.36008 0.39688 Eigenvalues --- 0.55604 0.58293 0.58810 0.931241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72623508D-02 EMin= 3.69217856D-03 Quartic linear search produced a step of -0.28930. Iteration 1 RMS(Cart)= 0.09773589 RMS(Int)= 0.00425176 Iteration 2 RMS(Cart)= 0.00730108 RMS(Int)= 0.00155268 Iteration 3 RMS(Cart)= 0.00002939 RMS(Int)= 0.00155259 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155259 Iteration 1 RMS(Cart)= 0.00009538 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00002262 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002282 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65294 0.02454 -0.02316 0.04016 0.01748 2.67043 R2 2.54368 0.04527 0.05935 0.04406 0.10383 2.64752 R3 2.06005 0.00254 -0.00359 0.00696 0.00337 2.06342 R4 2.53602 0.05148 0.06518 0.05893 0.12413 2.66015 R5 2.04703 0.00487 -0.00239 0.01002 0.00764 2.05467 R6 2.73375 0.03653 0.02746 0.05575 0.08327 2.81702 R7 2.03425 0.01173 0.01070 0.01568 0.02638 2.06064 R8 3.78413 0.01708 0.00000 0.00000 0.00000 3.78413 R9 2.81821 0.00206 -0.00024 -0.00243 -0.00296 2.81525 R10 2.54098 -0.00330 -0.00522 0.00022 -0.00500 2.53598 R11 2.74084 0.02644 0.01838 0.03845 0.05655 2.79739 R12 2.54138 -0.00129 -0.00431 0.00155 -0.00276 2.53862 R13 2.02756 0.01103 0.01141 0.01308 0.02449 2.05205 R14 4.54298 0.01138 0.00000 0.00000 0.00000 4.54298 R15 2.03791 0.00053 0.00085 0.00039 0.00124 2.03915 R16 2.03858 0.00064 0.00035 0.00091 0.00126 2.03983 R17 2.04476 -0.00124 -0.00021 -0.00202 -0.00224 2.04253 R18 2.04796 -0.00093 -0.00069 -0.00108 -0.00177 2.04619 R19 2.71063 -0.00355 0.00791 -0.00584 0.00207 2.71270 R20 2.62581 0.07196 0.12315 0.04347 0.16652 2.79233 A1 2.08764 -0.00268 -0.00692 0.01204 0.00634 2.09398 A2 2.12270 -0.00450 0.01242 -0.03551 -0.02340 2.09929 A3 2.07081 0.00723 -0.00495 0.02038 0.01507 2.08588 A4 2.08190 -0.01107 -0.01183 -0.00626 -0.01806 2.06384 A5 2.14407 -0.00215 0.01269 -0.03136 -0.01959 2.12448 A6 2.05616 0.01314 -0.00057 0.03444 0.03317 2.08933 A7 2.06593 0.00431 -0.03421 0.05534 0.02654 2.09248 A8 2.06738 0.00546 -0.00676 0.03144 0.03007 2.09746 A9 1.74170 -0.01176 0.02436 -0.09456 -0.07213 1.66956 A10 2.09801 -0.00794 -0.01740 -0.01629 -0.02754 2.07047 A11 1.65847 0.00307 0.05455 -0.06475 -0.01111 1.64737 A12 1.61406 0.00276 0.03019 -0.04949 -0.02010 1.59396 A13 2.00335 0.00514 -0.00240 0.01768 0.01651 2.01986 A14 2.09546 0.00245 0.00247 0.00309 0.00499 2.10045 A15 2.18384 -0.00756 0.00004 -0.02085 -0.02147 2.16237 A16 2.01809 0.00007 -0.00788 0.00879 0.00165 2.01974 A17 2.13940 -0.00050 0.00773 -0.00848 -0.00110 2.13829 A18 2.12494 0.00051 0.00033 -0.00039 -0.00041 2.12453 A19 2.05931 0.00799 -0.02733 0.06535 0.04210 2.10141 A20 2.09381 -0.00108 -0.01792 0.02557 0.01016 2.10397 A21 2.06218 -0.00514 -0.01414 0.00467 -0.00730 2.05488 A22 2.16284 -0.00065 -0.00183 -0.00080 -0.00263 2.16021 A23 2.15016 0.00038 0.00151 0.00018 0.00168 2.15184 A24 1.97011 0.00027 0.00033 0.00066 0.00099 1.97110 A25 2.16498 -0.00147 -0.00147 -0.00402 -0.00548 2.15950 A26 2.14537 0.00110 0.00131 0.00295 0.00427 2.14964 A27 1.97283 0.00038 0.00015 0.00106 0.00122 1.97404 A28 2.14209 0.02756 -0.04509 0.09398 0.04889 2.19099 A29 1.93868 0.01487 0.00690 0.04179 0.05018 1.98886 D1 0.00438 -0.00341 -0.01081 -0.02519 -0.03421 -0.02982 D2 -3.08671 -0.00172 -0.02257 0.04974 0.02859 -3.05812 D3 3.07655 -0.00237 0.01502 -0.07705 -0.06160 3.01495 D4 -0.01454 -0.00067 0.00326 -0.00211 0.00119 -0.01335 D5 -0.53140 0.00476 -0.06512 0.17348 0.10777 -0.42363 D6 3.00457 0.00097 0.04085 -0.09282 -0.05302 2.95155 D7 2.67755 0.00420 -0.08998 0.22602 0.13648 2.81403 D8 -0.06966 0.00041 0.01599 -0.04029 -0.02430 -0.09397 D9 0.54910 -0.00423 0.07324 -0.13943 -0.06442 0.48467 D10 -2.93185 -0.00003 -0.03910 0.07989 0.04415 -2.88770 D11 -1.21712 -0.00217 0.00872 -0.02397 -0.01514 -1.23226 D12 -2.64046 -0.00624 0.08450 -0.21244 -0.12740 -2.76787 D13 0.16177 -0.00204 -0.02785 0.00688 -0.01882 0.14295 D14 1.87650 -0.00418 0.01997 -0.09697 -0.07812 1.79838 D15 -0.54582 0.00277 -0.06398 0.13590 0.07087 -0.47495 D16 2.56213 0.00364 -0.05964 0.13278 0.07136 2.63349 D17 2.94127 -0.00424 0.04579 -0.09726 -0.04739 2.89388 D18 -0.23397 -0.00337 0.05013 -0.10038 -0.04690 -0.28087 D19 1.26889 -0.00812 -0.01729 0.00135 -0.01420 1.25469 D20 -1.90635 -0.00724 -0.01295 -0.00177 -0.01371 -1.92006 D21 1.26688 -0.00711 -0.06716 -0.02025 -0.08843 1.17845 D22 -0.82659 -0.00997 -0.05726 -0.04233 -0.10076 -0.92735 D23 -2.93182 -0.00263 -0.05927 -0.01294 -0.06979 -3.00161 D24 0.03397 -0.00269 -0.00654 0.00611 -0.00006 0.03391 D25 3.13440 -0.00042 0.00009 0.00392 0.00372 3.13812 D26 -3.07202 -0.00386 -0.01116 0.00882 -0.00119 -3.07322 D27 0.02841 -0.00159 -0.00453 0.00664 0.00258 0.03099 D28 0.05299 -0.00057 -0.00765 0.00922 0.00197 0.05496 D29 -3.08227 -0.00083 -0.01055 0.01048 0.00034 -3.08194 D30 -3.12595 0.00069 -0.00285 0.00661 0.00334 -3.12261 D31 0.02197 0.00044 -0.00576 0.00787 0.00171 0.02368 D32 0.48984 0.00009 0.07140 -0.15602 -0.08536 0.40448 D33 -3.03889 0.00467 -0.03420 0.10986 0.07461 -2.96428 D34 -2.61096 -0.00213 0.06474 -0.15365 -0.08908 -2.70005 D35 0.14349 0.00244 -0.04086 0.11224 0.07088 0.21438 D36 0.01952 -0.00151 -0.00046 -0.00662 -0.00668 0.01284 D37 -3.13691 -0.00115 -0.00006 -0.00313 -0.00280 -3.13971 D38 3.11747 0.00088 0.00650 -0.00874 -0.00263 3.11484 D39 -0.03896 0.00125 0.00690 -0.00525 0.00125 -0.03771 D40 1.97178 -0.00426 -0.06030 0.02027 -0.04003 1.93176 Item Value Threshold Converged? Maximum Force 0.071923 0.000450 NO RMS Force 0.013219 0.000300 NO Maximum Displacement 0.465910 0.001800 NO RMS Displacement 0.101406 0.001200 NO Predicted change in Energy=-2.281286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240529 1.072376 -1.833208 2 6 0 0.252471 2.041845 -0.930979 3 6 0 0.879221 1.596807 0.248306 4 6 0 1.561493 0.271619 0.272356 5 6 0 1.034991 -0.744275 -0.681665 6 6 0 -0.067108 -0.290687 -1.559715 7 1 0 -0.835042 1.376231 -2.697210 8 1 0 0.067555 3.103527 -1.075279 9 1 0 1.057610 2.291292 1.069850 10 1 0 -0.588202 -1.041852 -2.145707 11 6 0 1.550778 -1.981026 -0.776956 12 1 0 2.369108 -2.337976 -0.170891 13 6 0 2.605907 0.061450 1.088407 14 1 0 2.975153 0.794532 1.791617 15 1 0 1.180371 -2.726100 -1.464588 16 1 0 3.168208 -0.863755 1.104576 17 16 0 -1.387837 -0.251500 0.448654 18 8 0 -1.430810 -1.583363 0.982459 19 8 0 -0.793665 0.923635 1.119050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413130 0.000000 3 C 2.421068 1.407689 0.000000 4 C 2.884770 2.509035 1.490703 0.000000 5 C 2.500645 2.904645 2.523841 1.489765 0.000000 6 C 1.401005 2.436832 2.779769 2.514958 1.480316 7 H 1.091913 2.178371 3.415175 3.972640 3.472174 8 H 2.189736 1.087283 2.163535 3.473856 3.987034 9 H 3.405682 2.171127 1.090443 2.229119 3.504709 10 H 2.165293 3.419282 3.853200 3.491908 2.206066 11 C 3.694281 4.229990 3.781935 2.485071 1.343379 12 H 4.604781 4.923486 4.228239 2.767434 2.140243 13 C 4.202381 3.679477 2.458563 1.341981 2.500026 14 H 4.853573 4.047384 2.723671 2.140100 3.499897 15 H 4.072255 4.886618 4.659638 3.485476 2.135822 16 H 4.898844 4.592115 3.468000 2.136164 2.784879 17 S 2.876778 3.139017 2.931882 3.000546 2.718555 18 O 4.049407 4.431345 3.998588 3.591529 3.090882 19 O 3.007309 2.558792 2.002475 2.586269 3.060798 6 7 8 9 10 6 C 0.000000 7 H 2.159221 0.000000 8 H 3.431254 2.535527 0.000000 9 H 3.853079 4.313956 2.498302 0.000000 10 H 1.085898 2.492431 4.331282 4.915115 0.000000 11 C 2.467288 4.544302 5.304867 4.680449 2.707538 12 H 3.472084 5.517626 5.977040 4.968861 3.784906 13 C 3.779095 5.282015 4.514310 2.714730 4.677511 14 H 4.654512 5.916547 4.690914 2.537362 5.618926 15 H 2.737971 4.733959 5.947644 5.622514 2.535442 16 H 4.230145 5.957947 5.486815 3.796070 4.970582 17 S 2.404040 3.584906 3.961911 3.582162 2.827504 18 O 3.161225 4.759632 5.333509 4.605738 3.284607 19 O 3.029562 3.843227 3.210718 2.302200 3.816280 11 12 13 14 15 11 C 0.000000 12 H 1.079070 0.000000 13 C 2.960505 2.720139 0.000000 14 H 4.041056 3.745842 1.080858 0.000000 15 H 1.079433 1.799274 4.039849 5.120446 0.000000 16 H 2.721129 2.106824 1.082797 1.805328 3.744387 17 S 3.623373 4.341872 4.056749 4.683312 4.047201 18 O 3.484758 4.042157 4.360243 5.071650 3.756615 19 O 4.186682 4.722837 3.507334 3.830536 4.888003 16 17 18 19 16 H 0.000000 17 S 4.643559 0.000000 18 O 4.656578 1.435498 0.000000 19 O 4.346426 1.477638 2.590299 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 -0.195482 -1.379920 1.569244 2 6 0 0.275164 -2.121135 0.461981 3 6 0 0.772384 -1.415023 -0.649669 4 6 0 1.371266 -0.062663 -0.463497 5 6 0 0.868971 0.711683 0.705900 6 6 0 -0.126127 0.019299 1.555441 7 1 0 -0.695675 -1.885521 2.397765 8 1 0 0.165739 -3.201604 0.409100 9 1 0 0.920820 -1.925621 -1.601679 10 1 0 -0.638755 0.604810 2.312781 11 6 0 1.317571 1.942478 1.003508 12 1 0 2.059165 2.467593 0.421542 13 6 0 2.328523 0.375369 -1.295781 14 1 0 2.679104 -0.181391 -2.153317 15 1 0 0.963811 2.513853 1.848233 16 1 0 2.832198 1.325781 -1.171378 17 16 0 -1.607967 0.264922 -0.321585 18 8 0 -1.774117 1.667063 -0.580524 19 8 0 -1.004954 -0.714211 -1.249532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540626 1.0914469 0.9369225 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6720175884 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989165 0.042417 0.063099 0.125587 Ang= 16.88 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) = 0.122531989925E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0004 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 0.004023988 -0.023741480 0.002049123 2 6 0.014232535 -0.006508284 0.020846449 3 6 -0.006856322 0.005816327 -0.020754869 4 6 -0.003568390 0.005961207 0.000027602 5 6 -0.000004612 0.002565333 -0.002785757 6 6 -0.001965770 0.021445620 0.004156215 7 1 0.000084108 0.000704969 0.002313695 8 1 -0.002138617 -0.002793343 -0.000330797 9 1 0.002344772 -0.001121850 -0.000634786 10 1 0.002829694 -0.000499952 -0.002067005 11 6 -0.002338340 0.001413097 -0.000746152 12 1 0.000040609 -0.000037699 0.000413461 13 6 -0.001307291 -0.000072210 -0.001451197 14 1 -0.000208081 0.000139495 -0.000478543 15 1 -0.000058943 -0.000026582 -0.000363544 16 1 -0.000538694 0.000214633 0.000653884 17 16 -0.000946708 0.001853073 0.016454681 18 8 0.000339025 0.005905900 -0.006447315 19 8 -0.003962964 -0.011218255 -0.010855146 ------------------------------------------------------------------- Cartesian Forces: Max 0.023741480 RMS 0.007231864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025983336 RMS 0.004591102 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.54D-02 DEPred=-2.28D-02 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 8.4853D-01 1.4004D+00 Trust test= 6.75D-01 RLast= 4.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00782 0.00868 0.01215 0.01267 Eigenvalues --- 0.01508 0.01599 0.01821 0.02077 0.02944 Eigenvalues --- 0.02945 0.02959 0.02971 0.03024 0.03525 Eigenvalues --- 0.11673 0.14253 0.15448 0.15651 0.15882 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16427 Eigenvalues --- 0.20229 0.21380 0.23354 0.23380 0.24946 Eigenvalues --- 0.25151 0.29011 0.30008 0.30652 0.32191 Eigenvalues --- 0.32821 0.33206 0.34356 0.35621 0.35749 Eigenvalues --- 0.35868 0.35912 0.36007 0.36014 0.47496 Eigenvalues --- 0.58129 0.58658 0.60070 0.930871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.49903228D-03 EMin= 3.22852200D-03 Quartic linear search produced a step of -0.16537. Iteration 1 RMS(Cart)= 0.09818631 RMS(Int)= 0.01515387 Iteration 2 RMS(Cart)= 0.03767221 RMS(Int)= 0.00275358 Iteration 3 RMS(Cart)= 0.00136832 RMS(Int)= 0.00248452 Iteration 4 RMS(Cart)= 0.00001085 RMS(Int)= 0.00248452 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00248452 Iteration 1 RMS(Cart)= 0.00115103 RMS(Int)= 0.00026116 Iteration 2 RMS(Cart)= 0.00012153 RMS(Int)= 0.00027321 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00027581 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00027610 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67043 -0.00028 -0.00289 0.02168 0.01746 2.68789 R2 2.64752 -0.02361 -0.01717 -0.05117 -0.06859 2.57893 R3 2.06342 -0.00168 -0.00056 0.00155 0.00099 2.06441 R4 2.66015 -0.02598 -0.02053 -0.04646 -0.06810 2.59205 R5 2.05467 -0.00232 -0.00126 0.00152 0.00026 2.05493 R6 2.81702 -0.00885 -0.01377 0.00554 -0.00922 2.80780 R7 2.06064 -0.00081 -0.00436 0.00653 0.00217 2.06280 R8 3.78413 0.00281 0.00000 0.00000 0.00000 3.78413 R9 2.81525 -0.00457 0.00049 -0.01431 -0.01471 2.80054 R10 2.53598 -0.00242 0.00083 -0.00075 0.00008 2.53605 R11 2.79739 -0.00831 -0.00935 0.00263 -0.00648 2.79091 R12 2.53862 -0.00210 0.00046 -0.00028 0.00018 2.53880 R13 2.05205 0.00010 -0.00405 0.00590 0.00185 2.05390 R14 4.54298 0.00221 0.00000 0.00000 0.00000 4.54298 R15 2.03915 0.00028 -0.00021 0.00070 0.00049 2.03964 R16 2.03983 0.00027 -0.00021 0.00111 0.00091 2.04074 R17 2.04253 -0.00029 0.00037 -0.00185 -0.00148 2.04105 R18 2.04619 -0.00045 0.00029 -0.00135 -0.00106 2.04513 R19 2.71270 -0.00789 -0.00034 -0.01043 -0.01077 2.70193 R20 2.79233 -0.01009 -0.02754 -0.02775 -0.05448 2.73785 A1 2.09398 0.00133 -0.00105 -0.00229 -0.00365 2.09033 A2 2.09929 -0.00196 0.00387 -0.02452 -0.02077 2.07852 A3 2.08588 0.00056 -0.00249 0.02314 0.02034 2.10621 A4 2.06384 0.00026 0.00299 -0.00860 -0.00698 2.05685 A5 2.12448 -0.00208 0.00324 -0.02950 -0.02624 2.09824 A6 2.08933 0.00171 -0.00548 0.03268 0.02774 2.11707 A7 2.09248 0.00125 -0.00439 0.02568 0.02414 2.11661 A8 2.09746 0.00164 -0.00497 0.01306 0.00709 2.10455 A9 1.66956 -0.00232 0.01193 -0.02628 -0.01842 1.65114 A10 2.07047 -0.00282 0.00455 -0.03024 -0.02632 2.04415 A11 1.64737 -0.00044 0.00184 -0.01803 -0.02041 1.62695 A12 1.59396 0.00248 0.00332 0.00615 0.01555 1.60951 A13 2.01986 -0.00092 -0.00273 -0.00514 -0.00938 2.01047 A14 2.10045 -0.00016 -0.00082 0.00874 0.00858 2.10903 A15 2.16237 0.00109 0.00355 -0.00377 0.00066 2.16303 A16 2.01974 -0.00252 -0.00027 -0.01024 -0.01083 2.00891 A17 2.13829 0.00344 0.00018 0.00848 0.00874 2.14704 A18 2.12453 -0.00090 0.00007 0.00246 0.00260 2.12713 A19 2.10141 0.00044 -0.00696 0.01939 0.01340 2.11481 A20 2.10397 0.00045 -0.00168 -0.00505 -0.00765 2.09632 A21 2.05488 -0.00128 0.00121 -0.02362 -0.02292 2.03195 A22 2.16021 -0.00012 0.00044 -0.00071 -0.00027 2.15994 A23 2.15184 -0.00009 -0.00028 -0.00054 -0.00082 2.15102 A24 1.97110 0.00021 -0.00016 0.00123 0.00107 1.97217 A25 2.15950 -0.00067 0.00091 -0.00546 -0.00457 2.15492 A26 2.14964 0.00057 -0.00071 0.00471 0.00399 2.15363 A27 1.97404 0.00010 -0.00020 0.00079 0.00058 1.97462 A28 2.19099 0.00892 -0.00809 0.08591 0.07783 2.26882 A29 1.98886 0.00795 -0.00830 0.08343 0.05743 2.04629 D1 -0.02982 0.00023 0.00566 -0.00027 0.00619 -0.02364 D2 -3.05812 0.00132 -0.00473 0.05277 0.04976 -3.00835 D3 3.01495 -0.00065 0.01019 -0.04296 -0.03260 2.98235 D4 -0.01335 0.00045 -0.00020 0.01008 0.01098 -0.00236 D5 -0.42363 -0.00113 -0.01782 0.00992 -0.00943 -0.43306 D6 2.95155 0.00100 0.00877 0.05959 0.06818 3.01974 D7 2.81403 -0.00012 -0.02257 0.05492 0.03229 2.84633 D8 -0.09397 0.00201 0.00402 0.10459 0.10990 0.01593 D9 0.48467 0.00025 0.01065 -0.02897 -0.01856 0.46611 D10 -2.88770 0.00017 -0.00730 0.00944 0.00436 -2.88334 D11 -1.23226 0.00192 0.00250 0.00300 0.01254 -1.21972 D12 -2.76787 -0.00107 0.02107 -0.08500 -0.06627 -2.83414 D13 0.14295 -0.00116 0.00311 -0.04660 -0.04335 0.09960 D14 1.79838 0.00060 0.01292 -0.05304 -0.03517 1.76322 D15 -0.47495 0.00045 -0.01172 0.04766 0.03614 -0.43880 D16 2.63349 0.00070 -0.01180 0.04197 0.03176 2.66525 D17 2.89388 -0.00004 0.00784 0.00429 0.00987 2.90375 D18 -0.28087 0.00020 0.00775 -0.00139 0.00548 -0.27538 D19 1.25469 -0.00231 0.00235 0.01067 0.00585 1.26054 D20 -1.92006 -0.00206 0.00227 0.00498 0.00147 -1.91859 D21 1.17845 -0.00277 0.01462 -0.27028 -0.25403 0.92442 D22 -0.92735 -0.00362 0.01666 -0.28957 -0.27308 -1.20043 D23 -3.00161 -0.00100 0.01154 -0.25855 -0.24662 3.03496 D24 0.03391 -0.00105 0.00001 -0.03771 -0.03853 -0.00462 D25 3.13812 -0.00047 -0.00062 -0.01673 -0.01698 3.12114 D26 -3.07322 -0.00127 0.00020 -0.03207 -0.03415 -3.10737 D27 0.03099 -0.00070 -0.00043 -0.01109 -0.01260 0.01839 D28 0.05496 -0.00033 -0.00033 0.00076 -0.00029 0.05468 D29 -3.08194 -0.00072 -0.00006 -0.01012 -0.01090 -3.09283 D30 -3.12261 -0.00011 -0.00055 -0.00541 -0.00524 -3.12786 D31 0.02368 -0.00050 -0.00028 -0.01629 -0.01585 0.00782 D32 0.40448 0.00063 0.01412 0.00954 0.02545 0.42994 D33 -2.96428 -0.00122 -0.01234 -0.03653 -0.04765 -3.01193 D34 -2.70005 -0.00004 0.01473 -0.01140 0.00402 -2.69602 D35 0.21438 -0.00189 -0.01172 -0.05748 -0.06908 0.14530 D36 0.01284 -0.00006 0.00110 -0.00759 -0.00719 0.00565 D37 -3.13971 -0.00012 0.00046 -0.00907 -0.00931 3.13417 D38 3.11484 0.00052 0.00044 0.01438 0.01552 3.13036 D39 -0.03771 0.00047 -0.00021 0.01290 0.01340 -0.02431 D40 1.93176 -0.00415 0.00662 -0.14146 -0.13484 1.79691 Item Value Threshold Converged? Maximum Force 0.025982 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 0.845138 0.001800 NO RMS Displacement 0.132601 0.001200 NO Predicted change in Energy=-6.033823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276391 1.003344 -1.758617 2 6 0 0.244211 2.001915 -0.889728 3 6 0 0.916138 1.588092 0.232187 4 6 0 1.607603 0.273705 0.276252 5 6 0 1.072151 -0.752098 -0.649644 6 6 0 -0.073232 -0.315710 -1.473568 7 1 0 -0.940592 1.301704 -2.573012 8 1 0 -0.016128 3.047112 -1.038961 9 1 0 1.123252 2.286828 1.044861 10 1 0 -0.562068 -1.083486 -2.067588 11 6 0 1.592914 -1.986011 -0.755420 12 1 0 2.434933 -2.333264 -0.176305 13 6 0 2.666972 0.080187 1.077071 14 1 0 3.043502 0.829151 1.758129 15 1 0 1.201596 -2.738439 -1.423951 16 1 0 3.227852 -0.844787 1.109786 17 16 0 -1.539988 -0.055024 0.413249 18 8 0 -1.643527 -1.475842 0.535231 19 8 0 -0.719525 0.885401 1.149103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422371 0.000000 3 C 2.393190 1.371651 0.000000 4 C 2.867490 2.490995 1.485826 0.000000 5 C 2.475877 2.885778 2.505685 1.481979 0.000000 6 C 1.364709 2.411021 2.740969 2.496895 1.476885 7 H 1.092438 2.174281 3.376182 3.958331 3.459565 8 H 2.182345 1.087421 2.147947 3.472474 3.971136 9 H 3.386122 2.143950 1.091589 2.208625 3.479803 10 H 2.128834 3.399579 3.822484 3.470306 2.188848 11 C 3.665645 4.211958 3.769297 2.484125 1.343474 12 H 4.581260 4.909380 4.225001 2.772286 2.140399 13 C 4.190076 3.664848 2.460290 1.342022 2.493531 14 H 4.839374 4.027723 2.725834 2.136887 3.490551 15 H 4.037003 4.865484 4.641460 3.482605 2.135850 16 H 4.891119 4.582999 3.468876 2.137992 2.784103 17 S 2.726504 3.018627 2.960603 3.167675 2.904983 18 O 3.643784 4.205812 4.003925 3.701058 3.050023 19 O 2.943657 2.516390 2.002475 2.559603 3.021092 6 7 8 9 10 6 C 0.000000 7 H 2.139421 0.000000 8 H 3.391271 2.500879 0.000000 9 H 3.814087 4.280061 2.493698 0.000000 10 H 1.086877 2.467361 4.291616 4.887398 0.000000 11 C 2.466107 4.531155 5.291667 4.660338 2.679605 12 H 3.470491 5.509208 5.974975 4.955502 3.757780 13 C 3.764467 5.275389 4.525402 2.693209 4.655074 14 H 4.633422 5.903821 4.701532 2.514147 5.594143 15 H 2.738114 4.715090 5.924835 5.599507 2.502729 16 H 4.225020 5.962076 5.503399 3.773668 4.951381 17 S 2.404040 3.334328 3.748908 3.602229 2.858078 18 O 2.801251 4.227299 5.058026 4.698135 2.845727 19 O 2.956140 3.751843 3.155216 2.317475 3.774707 11 12 13 14 15 11 C 0.000000 12 H 1.079331 0.000000 13 C 2.963241 2.729384 0.000000 14 H 4.043176 3.756762 1.080076 0.000000 15 H 1.079913 1.800529 4.043153 5.123080 0.000000 16 H 2.730276 2.120923 1.082235 1.804551 3.756521 17 S 3.861292 4.619302 4.261157 4.857865 4.253505 18 O 3.521449 4.227918 4.614674 5.364394 3.677944 19 O 4.149649 4.697565 3.481655 3.812407 4.841852 16 17 18 19 16 H 0.000000 17 S 4.882744 0.000000 18 O 4.945571 1.429799 0.000000 19 O 4.310090 1.448807 2.608848 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 -0.472143 -0.852600 1.707857 2 6 0 0.009050 -1.903828 0.879296 3 6 0 0.707195 -1.560785 -0.250457 4 6 0 1.457755 -0.281228 -0.334576 5 6 0 0.962544 0.799881 0.549863 6 6 0 -0.207404 0.445015 1.378404 7 1 0 -1.155096 -1.091648 2.526301 8 1 0 -0.299418 -2.930292 1.062881 9 1 0 0.888392 -2.296571 -1.036175 10 1 0 -0.665307 1.254630 1.940677 11 6 0 1.537844 2.012098 0.616800 12 1 0 2.398924 2.300322 0.033342 13 6 0 2.530616 -0.164144 -1.132249 14 1 0 2.877817 -0.953019 -1.783164 15 1 0 1.176119 2.804652 1.254941 16 1 0 3.133017 0.732917 -1.192489 17 16 0 -1.670645 0.183676 -0.511050 18 8 0 -1.708865 1.602479 -0.683851 19 8 0 -0.888244 -0.818262 -1.206041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3487206 1.0566820 0.9122583 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 349.1100125135 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992755 0.109026 0.029543 0.040974 Ang= 13.80 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) = 0.120079450488E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0003 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 -0.002910309 0.006169029 -0.006275183 2 6 0.001900839 0.006424663 -0.001706643 3 6 0.011963617 0.005003992 0.002294770 4 6 0.001060297 0.003202243 0.001232227 5 6 -0.001501599 -0.003279361 0.002057473 6 6 0.006734044 -0.005368143 -0.009651989 7 1 0.000410504 0.000894962 0.000287639 8 1 -0.000269507 -0.001388771 -0.000304039 9 1 0.002158496 0.000209645 0.000417882 10 1 -0.001056065 -0.003896075 -0.000481236 11 6 -0.002687265 0.001799869 -0.000941672 12 1 0.000233468 0.000274145 0.000019006 13 6 -0.001576929 0.000188926 -0.000418774 14 1 0.000138218 0.000184267 -0.000197538 15 1 -0.000206256 -0.000043647 -0.000147231 16 1 -0.000526984 0.000444658 0.000249194 17 16 -0.001465560 -0.013805367 0.005378273 18 8 -0.004586035 0.002684452 0.002871160 19 8 -0.007812976 0.000300515 0.005316681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013805367 RMS 0.003954943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011777026 RMS 0.003894576 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.45D-04 DEPred=-6.03D-03 R= 4.06D-02 Trust test= 4.06D-02 RLast= 5.39D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00776 0.00936 0.01233 0.01284 Eigenvalues --- 0.01533 0.01662 0.02007 0.02915 0.02943 Eigenvalues --- 0.02948 0.02970 0.03009 0.03155 0.04043 Eigenvalues --- 0.10978 0.13482 0.14868 0.15434 0.15764 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.17906 Eigenvalues --- 0.18972 0.20908 0.23264 0.24144 0.24861 Eigenvalues --- 0.25146 0.28868 0.30009 0.30326 0.31958 Eigenvalues --- 0.32798 0.33173 0.34371 0.35611 0.35749 Eigenvalues --- 0.35866 0.35912 0.36006 0.36068 0.44115 Eigenvalues --- 0.56741 0.58319 0.58739 0.925091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.70937859D-03 EMin= 5.01245637D-03 Quartic linear search produced a step of -0.48837. Iteration 1 RMS(Cart)= 0.09951755 RMS(Int)= 0.01923680 Iteration 2 RMS(Cart)= 0.04149681 RMS(Int)= 0.00232815 Iteration 3 RMS(Cart)= 0.00179038 RMS(Int)= 0.00191204 Iteration 4 RMS(Cart)= 0.00000945 RMS(Int)= 0.00191203 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00191203 Iteration 1 RMS(Cart)= 0.00090019 RMS(Int)= 0.00019971 Iteration 2 RMS(Cart)= 0.00009422 RMS(Int)= 0.00020886 Iteration 3 RMS(Cart)= 0.00000986 RMS(Int)= 0.00021082 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00021104 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68789 0.00274 -0.00853 0.01642 0.00730 2.69519 R2 2.57893 0.00696 0.03350 -0.05028 -0.01657 2.56236 R3 2.06441 -0.00022 -0.00048 -0.00447 -0.00496 2.05945 R4 2.59205 0.00651 0.03326 -0.06467 -0.03227 2.55978 R5 2.05493 -0.00123 -0.00013 -0.00692 -0.00705 2.04788 R6 2.80780 -0.00376 0.00450 -0.02618 -0.02210 2.78570 R7 2.06280 0.00085 -0.00106 0.00142 0.00036 2.06316 R8 3.78413 0.01178 0.00000 0.00000 0.00000 3.78413 R9 2.80054 0.00542 0.00719 -0.00217 0.00397 2.80450 R10 2.53605 -0.00189 -0.00004 -0.00735 -0.00739 2.52867 R11 2.79091 0.00211 0.00317 -0.01791 -0.01527 2.77564 R12 2.53880 -0.00281 -0.00009 -0.00684 -0.00693 2.53187 R13 2.05390 0.00349 -0.00090 0.00909 0.00819 2.06209 R14 4.54298 0.01166 0.00000 0.00000 0.00000 4.54298 R15 2.03964 0.00010 -0.00024 0.00110 0.00086 2.04050 R16 2.04074 0.00020 -0.00044 0.00130 0.00086 2.04160 R17 2.04105 0.00005 0.00072 -0.00126 -0.00054 2.04051 R18 2.04513 -0.00065 0.00052 -0.00278 -0.00226 2.04286 R19 2.70193 -0.00209 0.00526 -0.01395 -0.00869 2.69324 R20 2.73785 0.00790 0.02661 -0.00323 0.02386 2.76171 A1 2.09033 -0.00322 0.00178 0.00471 0.00634 2.09668 A2 2.07852 0.00067 0.01014 -0.01943 -0.00910 2.06943 A3 2.10621 0.00233 -0.00993 0.01381 0.00402 2.11023 A4 2.05685 0.00279 0.00341 0.00398 0.00602 2.06287 A5 2.09824 -0.00260 0.01281 -0.02660 -0.01330 2.08494 A6 2.11707 -0.00025 -0.01355 0.01817 0.00573 2.12281 A7 2.11661 0.00048 -0.01179 0.00399 -0.00583 2.11079 A8 2.10455 -0.00263 -0.00346 0.01965 0.01563 2.12017 A9 1.65114 0.00791 0.00900 -0.00082 0.00421 1.65536 A10 2.04415 0.00219 0.01285 -0.02397 -0.01212 2.03203 A11 1.62695 -0.01126 0.00997 -0.03109 -0.02399 1.60296 A12 1.60951 0.00288 -0.00760 0.03340 0.03051 1.64003 A13 2.01047 -0.00195 0.00458 0.00067 0.00456 2.01504 A14 2.10903 -0.00009 -0.00419 -0.00332 -0.00727 2.10175 A15 2.16303 0.00206 -0.00032 0.00320 0.00320 2.16623 A16 2.00891 0.00337 0.00529 0.00000 0.00466 2.01357 A17 2.14704 0.00088 -0.00427 0.01489 0.01093 2.15797 A18 2.12713 -0.00425 -0.00127 -0.01497 -0.01589 2.11124 A19 2.11481 -0.00141 -0.00654 -0.00179 -0.00770 2.10711 A20 2.09632 0.00272 0.00374 0.00443 0.00776 2.10408 A21 2.03195 -0.00113 0.01120 -0.02485 -0.01393 2.01802 A22 2.15994 -0.00025 0.00013 -0.00212 -0.00199 2.15794 A23 2.15102 -0.00004 0.00040 -0.00048 -0.00009 2.15093 A24 1.97217 0.00029 -0.00052 0.00265 0.00213 1.97429 A25 2.15492 -0.00012 0.00223 -0.00612 -0.00388 2.15104 A26 2.15363 0.00009 -0.00195 0.00472 0.00277 2.15640 A27 1.97462 0.00003 -0.00028 0.00135 0.00107 1.97569 A28 2.26882 0.00261 -0.03801 0.07022 0.03221 2.30103 A29 2.04629 0.00718 -0.02805 0.05867 0.01704 2.06333 D1 -0.02364 0.00265 -0.00302 0.00226 -0.00013 -0.02377 D2 -3.00835 0.00317 -0.02430 0.03195 0.00989 -2.99846 D3 2.98235 0.00097 0.01592 -0.00418 0.01109 2.99344 D4 -0.00236 0.00149 -0.00536 0.02551 0.02111 0.01875 D5 -0.43306 -0.00048 0.00460 0.01656 0.02026 -0.41280 D6 3.01974 -0.00095 -0.03330 0.10476 0.07123 3.09096 D7 2.84633 0.00137 -0.01577 0.02575 0.00980 2.85613 D8 0.01593 0.00090 -0.05367 0.11394 0.06077 0.07670 D9 0.46611 -0.00073 0.00906 -0.01268 -0.00371 0.46241 D10 -2.88334 -0.00021 -0.00213 -0.01733 -0.01810 -2.90144 D11 -1.21972 0.00756 -0.00613 0.02390 0.02277 -1.19695 D12 -2.83414 -0.00148 0.03236 -0.04695 -0.01576 -2.84990 D13 0.09960 -0.00096 0.02117 -0.05161 -0.03015 0.06945 D14 1.76322 0.00682 0.01717 -0.01037 0.01072 1.77394 D15 -0.43880 -0.00095 -0.01765 0.00654 -0.01095 -0.44976 D16 2.66525 -0.00004 -0.01551 0.02233 0.00786 2.67311 D17 2.90375 -0.00091 -0.00482 0.00617 -0.00041 2.90333 D18 -0.27538 0.00000 -0.00268 0.02196 0.01840 -0.25698 D19 1.26054 0.00146 -0.00286 -0.01315 -0.02141 1.23912 D20 -1.91859 0.00237 -0.00072 0.00264 -0.00260 -1.92119 D21 0.92442 0.00868 0.12406 0.16066 0.28412 1.20855 D22 -1.20043 0.00873 0.13336 0.16074 0.29254 -0.90789 D23 3.03496 0.00711 0.12044 0.18429 0.30436 -2.94387 D24 -0.00462 0.00212 0.01882 0.00936 0.02720 0.02258 D25 3.12114 0.00137 0.00829 0.00416 0.01228 3.13342 D26 -3.10737 0.00123 0.01668 -0.00682 0.00786 -3.09951 D27 0.01839 0.00049 0.00615 -0.01202 -0.00706 0.01133 D28 0.05468 -0.00069 0.00014 -0.01949 -0.01983 0.03485 D29 -3.09283 -0.00074 0.00532 -0.03056 -0.02571 -3.11855 D30 -3.12786 0.00020 0.00256 -0.00235 0.00069 -3.12716 D31 0.00782 0.00015 0.00774 -0.01341 -0.00519 0.00263 D32 0.42994 -0.00088 -0.01243 -0.02367 -0.03501 0.39492 D33 -3.01193 0.00023 0.02327 -0.10395 -0.07994 -3.09187 D34 -2.69602 -0.00019 -0.00196 -0.01883 -0.02079 -2.71682 D35 0.14530 0.00092 0.03374 -0.09911 -0.06572 0.07958 D36 0.00565 0.00018 0.00351 0.00396 0.00699 0.01264 D37 3.13417 0.00033 0.00455 0.00939 0.01346 -3.13556 D38 3.13036 -0.00055 -0.00758 -0.00143 -0.00853 3.12183 D39 -0.02431 -0.00039 -0.00655 0.00400 -0.00206 -0.02637 D40 1.79691 0.01156 0.06585 -0.04184 0.02401 1.82093 Item Value Threshold Converged? Maximum Force 0.011558 0.000450 NO RMS Force 0.003515 0.000300 NO Maximum Displacement 0.701186 0.001800 NO RMS Displacement 0.136522 0.001200 NO Predicted change in Energy=-4.781734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235834 1.052107 -1.807394 2 6 0 0.282612 2.036599 -0.915129 3 6 0 0.909034 1.614707 0.209360 4 6 0 1.564746 0.295493 0.262097 5 6 0 1.022540 -0.723991 -0.670187 6 6 0 -0.072260 -0.266246 -1.535791 7 1 0 -0.860614 1.379155 -2.638287 8 1 0 0.032857 3.079806 -1.069166 9 1 0 1.128524 2.299600 1.030778 10 1 0 -0.506539 -1.025169 -2.188617 11 6 0 1.500694 -1.971961 -0.765167 12 1 0 2.314803 -2.348020 -0.163720 13 6 0 2.591232 0.081811 1.093488 14 1 0 2.966258 0.830185 1.775575 15 1 0 1.104411 -2.707429 -1.450180 16 1 0 3.121712 -0.857862 1.158669 17 16 0 -1.369034 -0.294728 0.488307 18 8 0 -1.384478 -1.657174 0.906283 19 8 0 -0.750990 0.895895 1.068158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426235 0.000000 3 C 2.386323 1.354575 0.000000 4 C 2.845583 2.461946 1.474131 0.000000 5 C 2.455865 2.868510 2.501199 1.484078 0.000000 6 C 1.355943 2.411276 2.747085 2.495544 1.468805 7 H 1.089814 2.169901 3.360987 3.933055 3.441353 8 H 2.174566 1.083690 2.132799 3.445481 3.950637 9 H 3.387171 2.138058 1.091779 2.190344 3.470824 10 H 2.129246 3.408659 3.837067 3.469923 2.175872 11 C 3.639609 4.192227 3.763502 2.490125 1.339806 12 H 4.557223 4.890736 4.221206 2.780660 2.136334 13 C 4.165200 3.631180 2.441565 1.338113 2.494125 14 H 4.810438 3.987140 2.701976 2.130903 3.489306 15 H 4.007240 4.844320 4.633908 3.487311 2.132866 16 H 4.870177 4.554013 3.451192 2.134998 2.787321 17 S 2.892810 3.183183 2.985523 3.001099 2.691840 18 O 4.002953 4.443050 4.055996 3.595248 3.024868 19 O 2.925506 2.510571 2.002475 2.524450 2.965010 6 7 8 9 10 6 C 0.000000 7 H 2.131747 0.000000 8 H 3.380067 2.480452 0.000000 9 H 3.822660 4.273866 2.493787 0.000000 10 H 1.091212 2.471507 4.288931 4.908362 0.000000 11 C 2.444894 4.507142 5.269469 4.648673 2.636591 12 H 3.451729 5.486218 5.957214 4.943122 3.716196 13 C 3.758782 5.246379 4.495590 2.657450 4.646913 14 H 4.626003 5.867580 4.664567 2.468030 5.587260 15 H 2.711320 4.687547 5.897922 5.588030 2.443451 16 H 4.220377 5.939701 5.478093 3.736137 4.939284 17 S 2.404040 3.582732 3.972216 3.641786 2.905746 18 O 3.101664 4.696563 5.324492 4.689002 3.278507 19 O 2.931177 3.739424 3.154685 2.346136 3.789040 11 12 13 14 15 11 C 0.000000 12 H 1.079784 0.000000 13 C 2.976885 2.749738 0.000000 14 H 4.056509 3.779715 1.079792 0.000000 15 H 1.080369 1.802554 4.057184 5.136797 0.000000 16 H 2.751375 2.149508 1.081037 1.803951 3.781071 17 S 3.552414 4.267529 4.023895 4.660177 3.961917 18 O 3.349187 3.912398 4.343430 5.086406 3.584762 19 O 4.081146 4.630291 3.440032 3.784533 4.771633 16 17 18 19 16 H 0.000000 17 S 4.575293 0.000000 18 O 4.583486 1.425202 0.000000 19 O 4.252255 1.461434 2.635465 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 0.055428 -1.387270 1.538404 2 6 0 0.742142 -2.006934 0.452776 3 6 0 1.116894 -1.232105 -0.593204 4 6 0 1.369548 0.209405 -0.416349 5 6 0 0.654112 0.848096 0.716221 6 6 0 -0.182500 -0.052489 1.520219 7 1 0 -0.371902 -2.021525 2.314809 8 1 0 0.809722 -3.087757 0.412296 9 1 0 1.440846 -1.669675 -1.539549 10 1 0 -0.748245 0.421143 2.324177 11 6 0 0.770935 2.145092 1.031235 12 1 0 1.387049 2.841010 0.481658 13 6 0 2.212355 0.854555 -1.231213 14 1 0 2.715783 0.378595 -2.059449 15 1 0 0.251081 2.602193 1.860697 16 1 0 2.450317 1.904665 -1.134852 17 16 0 -1.619964 -0.053892 -0.406722 18 8 0 -2.055043 1.295401 -0.552725 19 8 0 -0.751046 -0.892461 -1.229871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2780681 1.1126684 0.9472900 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 349.7542323411 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982506 -0.108433 -0.024929 -0.149344 Ang= -21.47 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) = 0.995221401109E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0003 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 -0.005393884 0.015042020 -0.007072518 2 6 -0.010617885 0.009576639 -0.016006441 3 6 0.016363688 0.006001462 0.015861769 4 6 0.002494569 -0.005807611 0.000569280 5 6 0.004970202 -0.002291777 0.003210404 6 6 0.003258793 -0.016177890 -0.008812301 7 1 -0.000570494 0.001107285 -0.000826246 8 1 -0.000797081 0.001675731 -0.000856640 9 1 0.000920804 0.001476814 0.000783882 10 1 -0.002902224 -0.001189048 0.000973101 11 6 0.002128394 -0.003003090 0.000063009 12 1 0.000091535 -0.000247251 0.000067520 13 6 0.002607477 -0.001971241 0.002464970 14 1 0.000719932 0.000261629 0.000345873 15 1 0.000108289 -0.000339964 0.000249227 16 1 0.000286303 -0.000003978 -0.000005763 17 16 -0.002144975 0.005108990 0.007899783 18 8 -0.000145040 0.003266745 -0.000727190 19 8 -0.011378405 -0.012485467 0.001818281 ------------------------------------------------------------------- Cartesian Forces: Max 0.016363688 RMS 0.006208584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024859089 RMS 0.004472678 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.06D-03 DEPred=-4.78D-03 R= 4.30D-01 Trust test= 4.30D-01 RLast= 5.43D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00827 0.01022 0.01242 0.01284 Eigenvalues --- 0.01540 0.01653 0.02013 0.02872 0.02944 Eigenvalues --- 0.02947 0.02973 0.03004 0.03289 0.04167 Eigenvalues --- 0.08939 0.12610 0.14901 0.15296 0.15782 Eigenvalues --- 0.15996 0.16000 0.16001 0.16009 0.18359 Eigenvalues --- 0.18978 0.20924 0.23403 0.24340 0.24968 Eigenvalues --- 0.25182 0.29223 0.30107 0.31937 0.32733 Eigenvalues --- 0.33035 0.34258 0.35551 0.35748 0.35858 Eigenvalues --- 0.35904 0.36001 0.36011 0.41023 0.50264 Eigenvalues --- 0.58343 0.58766 0.64219 0.919271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85304739D-03 EMin= 7.34402378D-03 Quartic linear search produced a step of -0.34380. Iteration 1 RMS(Cart)= 0.05132114 RMS(Int)= 0.00185087 Iteration 2 RMS(Cart)= 0.00210351 RMS(Int)= 0.00064004 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00064004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064004 Iteration 1 RMS(Cart)= 0.00029853 RMS(Int)= 0.00006533 Iteration 2 RMS(Cart)= 0.00003094 RMS(Int)= 0.00006830 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00006893 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00006900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69519 0.00572 -0.00251 0.00815 0.00588 2.70108 R2 2.56236 0.02150 0.00570 0.02229 0.02802 2.59038 R3 2.05945 0.00129 0.00170 0.00021 0.00192 2.06137 R4 2.55978 0.02486 0.01109 0.02501 0.03632 2.59610 R5 2.04788 0.00192 0.00242 -0.00012 0.00231 2.05018 R6 2.78570 0.01156 0.00760 0.00611 0.01380 2.79951 R7 2.06316 0.00170 -0.00012 0.00129 0.00117 2.06433 R8 3.78413 0.01081 0.00000 0.00000 0.00000 3.78413 R9 2.80450 0.00385 -0.00136 0.00817 0.00711 2.81161 R10 2.52867 0.00479 0.00254 0.00176 0.00430 2.53296 R11 2.77564 0.01071 0.00525 0.00881 0.01424 2.78988 R12 2.53187 0.00415 0.00238 0.00109 0.00347 2.53534 R13 2.06209 0.00140 -0.00282 0.00402 0.00120 2.06329 R14 4.54298 0.00720 0.00000 0.00000 0.00000 4.54298 R15 2.04050 0.00019 -0.00029 0.00044 0.00014 2.04064 R16 2.04160 0.00003 -0.00030 0.00028 -0.00002 2.04158 R17 2.04051 0.00065 0.00018 0.00083 0.00101 2.04153 R18 2.04286 0.00014 0.00078 -0.00055 0.00023 2.04309 R19 2.69324 -0.00333 0.00299 -0.00451 -0.00152 2.69172 R20 2.76171 -0.00801 -0.00820 -0.01240 -0.02079 2.74092 A1 2.09668 -0.00096 -0.00218 0.00011 -0.00188 2.09480 A2 2.06943 -0.00033 0.00313 -0.00463 -0.00160 2.06783 A3 2.11023 0.00132 -0.00138 0.00422 0.00278 2.11301 A4 2.06287 -0.00219 -0.00207 0.00331 0.00169 2.06456 A5 2.08494 0.00050 0.00457 -0.00623 -0.00175 2.08318 A6 2.12281 0.00168 -0.00197 0.00165 -0.00059 2.12221 A7 2.11079 -0.00039 0.00200 -0.00176 -0.00049 2.11030 A8 2.12017 0.00113 -0.00537 0.00535 0.00021 2.12039 A9 1.65536 -0.00418 -0.00145 -0.00801 -0.00824 1.64711 A10 2.03203 -0.00065 0.00417 -0.00094 0.00349 2.03552 A11 1.60296 0.00239 0.00825 -0.01522 -0.00597 1.59699 A12 1.64003 0.00151 -0.01049 0.01083 -0.00119 1.63883 A13 2.01504 0.00192 -0.00157 0.00425 0.00297 2.01800 A14 2.10175 0.00050 0.00250 -0.00192 0.00047 2.10222 A15 2.16623 -0.00241 -0.00110 -0.00212 -0.00336 2.16288 A16 2.01357 0.00121 -0.00160 0.00529 0.00400 2.01757 A17 2.15797 -0.00218 -0.00376 -0.00079 -0.00469 2.15327 A18 2.11124 0.00100 0.00546 -0.00451 0.00081 2.11205 A19 2.10711 0.00066 0.00265 0.00183 0.00397 2.11108 A20 2.10408 -0.00039 -0.00267 0.01055 0.00743 2.11151 A21 2.01802 0.00024 0.00479 0.00264 0.00689 2.02491 A22 2.15794 -0.00001 0.00069 -0.00056 0.00013 2.15807 A23 2.15093 0.00040 0.00003 0.00093 0.00096 2.15189 A24 1.97429 -0.00038 -0.00073 -0.00038 -0.00111 1.97319 A25 2.15104 0.00049 0.00134 0.00062 0.00195 2.15299 A26 2.15640 -0.00007 -0.00095 0.00034 -0.00061 2.15579 A27 1.97569 -0.00041 -0.00037 -0.00092 -0.00130 1.97440 A28 2.30103 -0.00032 -0.01107 0.00878 -0.00229 2.29874 A29 2.06333 0.00029 -0.00586 0.01502 0.01366 2.07699 D1 -0.02377 -0.00071 0.00005 -0.00216 -0.00232 -0.02609 D2 -2.99846 -0.00085 -0.00340 0.00601 0.00202 -2.99644 D3 2.99344 -0.00025 -0.00381 -0.00451 -0.00824 2.98520 D4 0.01875 -0.00039 -0.00726 0.00365 -0.00390 0.01485 D5 -0.41280 0.00086 -0.00697 0.02371 0.01709 -0.39571 D6 3.09096 -0.00084 -0.02449 -0.02541 -0.04995 3.04101 D7 2.85613 0.00051 -0.00337 0.02677 0.02349 2.87962 D8 0.07670 -0.00119 -0.02089 -0.02235 -0.04355 0.03315 D9 0.46241 -0.00057 0.00127 -0.01351 -0.01215 0.45026 D10 -2.90144 -0.00012 0.00622 0.00080 0.00649 -2.89495 D11 -1.19695 -0.00077 -0.00783 0.00949 -0.00007 -1.19701 D12 -2.84990 -0.00055 0.00542 -0.02265 -0.01670 -2.86660 D13 0.06945 -0.00010 0.01037 -0.00834 0.00194 0.07139 D14 1.77394 -0.00076 -0.00369 0.00035 -0.00462 1.76932 D15 -0.44976 0.00054 0.00377 0.00682 0.01052 -0.43924 D16 2.67311 0.00083 -0.00270 0.01878 0.01569 2.68881 D17 2.90333 -0.00011 0.00014 -0.00757 -0.00688 2.89646 D18 -0.25698 0.00019 -0.00633 0.00439 -0.00170 -0.25868 D19 1.23912 -0.00294 0.00736 -0.01198 -0.00279 1.23633 D20 -1.92119 -0.00265 0.00089 -0.00002 0.00238 -1.91881 D21 1.20855 -0.00300 -0.09768 -0.00957 -0.10729 1.10126 D22 -0.90789 -0.00252 -0.10058 -0.00528 -0.10545 -1.01333 D23 -2.94387 -0.00220 -0.10464 -0.00368 -0.10833 -3.05219 D24 0.02258 -0.00068 -0.00935 0.01345 0.00430 0.02689 D25 3.13342 0.00021 -0.00422 0.01331 0.00903 -3.14074 D26 -3.09951 -0.00103 -0.00270 0.00099 -0.00112 -3.10063 D27 0.01133 -0.00014 0.00243 0.00085 0.00360 0.01493 D28 0.03485 -0.00044 0.00682 -0.01379 -0.00679 0.02806 D29 -3.11855 -0.00003 0.00884 -0.00910 -0.00008 -3.11863 D30 -3.12716 -0.00007 -0.00024 -0.00067 -0.00109 -3.12826 D31 0.00263 0.00034 0.00179 0.00401 0.00561 0.00824 D32 0.39492 0.00066 0.01204 -0.02766 -0.01608 0.37884 D33 -3.09187 0.00215 0.02748 0.02074 0.04794 -3.04393 D34 -2.71682 -0.00015 0.00715 -0.02759 -0.02057 -2.73738 D35 0.07958 0.00134 0.02259 0.02082 0.04345 0.12303 D36 0.01264 -0.00042 -0.00240 -0.00010 -0.00233 0.01031 D37 -3.13556 -0.00064 -0.00463 -0.00124 -0.00569 -3.14125 D38 3.12183 0.00052 0.00293 -0.00008 0.00269 3.12451 D39 -0.02637 0.00029 0.00071 -0.00122 -0.00068 -0.02705 D40 1.82093 0.00060 -0.00826 0.09895 0.09069 1.91162 Item Value Threshold Converged? Maximum Force 0.024878 0.000450 NO RMS Force 0.004304 0.000300 NO Maximum Displacement 0.299395 0.001800 NO RMS Displacement 0.051471 0.001200 NO Predicted change in Energy=-1.682049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252808 1.046503 -1.801486 2 6 0 0.264446 2.036785 -0.909956 3 6 0 0.923281 1.615553 0.219565 4 6 0 1.591303 0.293985 0.262673 5 6 0 1.048811 -0.731853 -0.668467 6 6 0 -0.059179 -0.284174 -1.535368 7 1 0 -0.901432 1.368865 -2.617131 8 1 0 -0.008280 3.076890 -1.054290 9 1 0 1.138474 2.300010 1.043301 10 1 0 -0.525417 -1.054481 -2.152925 11 6 0 1.535359 -1.979010 -0.757214 12 1 0 2.353593 -2.346268 -0.155789 13 6 0 2.624765 0.081922 1.089487 14 1 0 3.003753 0.829930 1.770636 15 1 0 1.140632 -2.722820 -1.434052 16 1 0 3.161104 -0.855085 1.146610 17 16 0 -1.414731 -0.231345 0.449347 18 8 0 -1.542911 -1.604077 0.807242 19 8 0 -0.721090 0.871448 1.086893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429349 0.000000 3 C 2.406585 1.373797 0.000000 4 C 2.868410 2.484544 1.481436 0.000000 5 C 2.478002 2.887716 2.512902 1.487839 0.000000 6 C 1.370770 2.425433 2.766583 2.508249 1.476339 7 H 1.090829 2.172519 3.381904 3.957571 3.466087 8 H 2.177285 1.084910 2.150819 3.469527 3.971502 9 H 3.405842 2.156020 1.092397 2.199675 3.482871 10 H 2.147547 3.424147 3.854416 3.483386 2.187669 11 C 3.666302 4.214874 3.774867 2.491948 1.341642 12 H 4.583943 4.913701 4.228795 2.779772 2.138136 13 C 4.191487 3.659285 2.450272 1.340386 2.497251 14 H 4.838610 4.018193 2.711344 2.134527 3.494308 15 H 4.035403 4.867877 4.647922 3.490429 2.135064 16 H 4.895109 4.580721 3.459959 2.136816 2.787736 17 S 2.837113 3.132373 2.988333 3.057297 2.751192 18 O 3.936420 4.412616 4.097985 3.704388 3.107332 19 O 2.931324 2.513304 2.002475 2.521897 2.963851 6 7 8 9 10 6 C 0.000000 7 H 2.147589 0.000000 8 H 3.395700 2.481439 0.000000 9 H 3.842124 4.292669 2.513658 0.000000 10 H 1.091846 2.495893 4.306119 4.923109 0.000000 11 C 2.453680 4.539329 5.294639 4.659333 2.655101 12 H 3.460771 5.518659 5.983009 4.949973 3.734429 13 C 3.771928 5.275348 4.527531 2.670414 4.661361 14 H 4.642461 5.898595 4.701211 2.483832 5.603604 15 H 2.719708 4.723515 5.924598 5.600545 2.464925 16 H 4.229559 5.967905 5.509028 3.749178 4.951477 17 S 2.404039 3.496775 3.896595 3.644091 2.870584 18 O 3.071062 4.579979 5.266104 4.742093 3.178040 19 O 2.941061 3.741622 3.155430 2.345350 3.774111 11 12 13 14 15 11 C 0.000000 12 H 1.079860 0.000000 13 C 2.973979 2.742326 0.000000 14 H 4.054177 3.771214 1.080329 0.000000 15 H 1.080357 1.801949 4.054316 5.134518 0.000000 16 H 2.744230 2.138210 1.081159 1.803730 3.772341 17 S 3.634990 4.363411 4.101883 4.732347 4.035409 18 O 3.473305 4.081791 4.504639 5.246395 3.671020 19 O 4.076445 4.620782 3.437746 3.787305 4.768641 16 17 18 19 16 H 0.000000 17 S 4.670492 0.000000 18 O 4.775345 1.424398 0.000000 19 O 4.249225 1.450433 2.623322 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 -0.185821 -1.281741 1.589772 2 6 0 0.437175 -2.051247 0.558864 3 6 0 0.974697 -1.385545 -0.515951 4 6 0 1.431150 0.018262 -0.390928 5 6 0 0.779532 0.813342 0.684668 6 6 0 -0.208810 0.086256 1.505705 7 1 0 -0.741894 -1.807353 2.367219 8 1 0 0.332542 -3.131087 0.564206 9 1 0 1.255796 -1.912127 -1.430842 10 1 0 -0.759779 0.684909 2.233836 11 6 0 1.073835 2.098344 0.933984 12 1 0 1.799804 2.666002 0.371107 13 6 0 2.383522 0.497749 -1.203157 14 1 0 2.842195 -0.084304 -1.989251 15 1 0 0.600074 2.674396 1.715576 16 1 0 2.767917 1.506426 -1.142196 17 16 0 -1.625052 0.085914 -0.436887 18 8 0 -1.976164 1.456817 -0.598919 19 8 0 -0.799773 -0.799816 -1.235732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919047 1.0848561 0.9289096 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 348.7404875452 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997721 0.024721 0.010255 0.061940 Ang= 7.74 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) = 0.829111732128E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0002 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 0.000460158 0.002131712 -0.000271469 2 6 -0.001549880 -0.000542472 -0.001848898 3 6 0.007370066 0.005808246 -0.001629973 4 6 0.000281765 -0.002104605 -0.000682519 5 6 0.001420099 0.000564637 0.000620244 6 6 0.001956630 -0.000989709 -0.005179376 7 1 0.000507164 -0.000044806 -0.000104399 8 1 0.000316951 0.000111107 -0.000134245 9 1 0.000740886 0.000688330 -0.000883244 10 1 -0.000267528 0.000364469 0.000236528 11 6 0.000150210 -0.000281408 0.000224863 12 1 0.000036350 -0.000055377 0.000005200 13 6 0.000370588 -0.000744476 0.000227773 14 1 0.000259329 0.000070393 0.000021403 15 1 0.000104999 -0.000038472 0.000077120 16 1 0.000013667 0.000061915 0.000042735 17 16 -0.004159281 -0.003526356 0.006066780 18 8 -0.000007788 0.001912954 -0.000956284 19 8 -0.008004385 -0.003386083 0.004167759 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004385 RMS 0.002326300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010755785 RMS 0.001467692 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.66D-03 DEPred=-1.68D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 7.1352D-01 7.1945D-01 Trust test= 9.88D-01 RLast= 2.40D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.00928 0.00959 0.01217 0.01342 Eigenvalues --- 0.01535 0.01676 0.02034 0.02912 0.02944 Eigenvalues --- 0.02947 0.02969 0.03046 0.03228 0.04118 Eigenvalues --- 0.09188 0.12469 0.14884 0.15460 0.15779 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.18575 Eigenvalues --- 0.18892 0.20938 0.23434 0.24281 0.24960 Eigenvalues --- 0.25211 0.29274 0.30195 0.31955 0.32775 Eigenvalues --- 0.33067 0.34298 0.35543 0.35749 0.35859 Eigenvalues --- 0.35904 0.36000 0.36008 0.42664 0.48353 Eigenvalues --- 0.58368 0.59039 0.61587 0.913871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54234311D-04 EMin= 7.57873101D-03 Quartic linear search produced a step of 0.00492. Iteration 1 RMS(Cart)= 0.01891569 RMS(Int)= 0.00021608 Iteration 2 RMS(Cart)= 0.00025112 RMS(Int)= 0.00002732 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002732 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70108 -0.00128 0.00003 -0.00151 -0.00148 2.69960 R2 2.59038 0.00113 0.00014 0.00393 0.00405 2.59443 R3 2.06137 -0.00024 0.00001 -0.00108 -0.00107 2.06030 R4 2.59610 0.00168 0.00018 0.00664 0.00684 2.60294 R5 2.05018 0.00004 0.00001 -0.00035 -0.00034 2.04984 R6 2.79951 0.00227 0.00007 0.00860 0.00868 2.80819 R7 2.06433 -0.00009 0.00001 0.00002 0.00003 2.06436 R8 3.78413 0.01076 0.00000 0.00000 0.00000 3.78413 R9 2.81161 -0.00076 0.00003 -0.00130 -0.00127 2.81034 R10 2.53296 0.00077 0.00002 0.00125 0.00127 2.53423 R11 2.78988 0.00168 0.00007 0.00545 0.00549 2.79537 R12 2.53534 0.00043 0.00002 0.00066 0.00068 2.53602 R13 2.06329 -0.00028 0.00001 0.00005 0.00006 2.06335 R14 4.54298 0.00630 0.00000 0.00000 0.00000 4.54298 R15 2.04064 0.00005 0.00000 0.00030 0.00030 2.04094 R16 2.04158 -0.00006 0.00000 -0.00007 -0.00007 2.04151 R17 2.04153 0.00015 0.00000 0.00053 0.00054 2.04206 R18 2.04309 -0.00004 0.00000 -0.00030 -0.00030 2.04279 R19 2.69172 -0.00208 -0.00001 -0.00346 -0.00346 2.68826 R20 2.74092 0.00167 -0.00010 0.00383 0.00374 2.74466 A1 2.09480 -0.00013 -0.00001 -0.00194 -0.00200 2.09280 A2 2.06783 0.00004 -0.00001 -0.00003 -0.00002 2.06781 A3 2.11301 0.00006 0.00001 0.00180 0.00183 2.11484 A4 2.06456 0.00031 0.00001 0.00200 0.00191 2.06647 A5 2.08318 -0.00016 -0.00001 0.00013 0.00004 2.08322 A6 2.12221 -0.00014 0.00000 0.00143 0.00136 2.12357 A7 2.11030 -0.00021 0.00000 -0.00449 -0.00451 2.10579 A8 2.12039 -0.00045 0.00000 -0.00089 -0.00099 2.11939 A9 1.64711 0.00075 -0.00004 0.00539 0.00532 1.65243 A10 2.03552 0.00058 0.00002 0.00199 0.00195 2.03748 A11 1.59699 -0.00141 -0.00003 -0.00535 -0.00539 1.59160 A12 1.63883 0.00104 -0.00001 0.01708 0.01710 1.65593 A13 2.01800 -0.00041 0.00001 -0.00064 -0.00064 2.01736 A14 2.10222 0.00095 0.00000 0.00328 0.00329 2.10551 A15 2.16288 -0.00054 -0.00002 -0.00260 -0.00261 2.16026 A16 2.01757 0.00024 0.00002 -0.00006 -0.00009 2.01748 A17 2.15327 -0.00062 -0.00002 -0.00107 -0.00107 2.15220 A18 2.11205 0.00038 0.00000 0.00124 0.00127 2.11332 A19 2.11108 0.00000 0.00002 -0.00292 -0.00297 2.10811 A20 2.11151 -0.00027 0.00004 -0.00023 -0.00017 2.11134 A21 2.02491 0.00022 0.00003 0.00172 0.00177 2.02668 A22 2.15807 -0.00002 0.00000 -0.00031 -0.00031 2.15776 A23 2.15189 0.00014 0.00000 0.00104 0.00105 2.15294 A24 1.97319 -0.00011 -0.00001 -0.00073 -0.00074 1.97245 A25 2.15299 0.00015 0.00001 0.00079 0.00079 2.15378 A26 2.15579 -0.00001 0.00000 0.00023 0.00023 2.15601 A27 1.97440 -0.00014 -0.00001 -0.00100 -0.00101 1.97339 A28 2.29874 0.00128 -0.00001 0.00779 0.00778 2.30652 A29 2.07699 0.00040 0.00007 0.01012 0.01011 2.08710 D1 -0.02609 0.00048 -0.00001 0.02023 0.02022 -0.00587 D2 -2.99644 0.00038 0.00001 -0.00273 -0.00271 -2.99915 D3 2.98520 0.00021 -0.00004 0.01888 0.01883 3.00403 D4 0.01485 0.00010 -0.00002 -0.00409 -0.00410 0.01076 D5 -0.39571 -0.00064 0.00008 -0.02492 -0.02484 -0.42054 D6 3.04101 -0.00044 -0.00025 -0.01943 -0.01968 3.02133 D7 2.87962 -0.00035 0.00012 -0.02338 -0.02326 2.85636 D8 0.03315 -0.00015 -0.00021 -0.01789 -0.01810 0.01505 D9 0.45026 -0.00001 -0.00006 -0.00211 -0.00219 0.44807 D10 -2.89495 -0.00041 0.00003 -0.02200 -0.02196 -2.91690 D11 -1.19701 0.00122 0.00000 0.00144 0.00147 -1.19554 D12 -2.86660 0.00010 -0.00008 0.02126 0.02116 -2.84543 D13 0.07139 -0.00031 0.00001 0.00137 0.00140 0.07278 D14 1.76932 0.00132 -0.00002 0.02481 0.02482 1.79414 D15 -0.43924 -0.00022 0.00005 -0.01171 -0.01167 -0.45090 D16 2.68881 -0.00015 0.00008 -0.00899 -0.00891 2.67989 D17 2.89646 0.00028 -0.00003 0.00753 0.00749 2.90395 D18 -0.25868 0.00034 -0.00001 0.01025 0.01025 -0.24844 D19 1.23633 -0.00022 -0.00001 -0.00905 -0.00909 1.22724 D20 -1.91881 -0.00015 0.00001 -0.00633 -0.00634 -1.92515 D21 1.10126 0.00020 -0.00053 0.01153 0.01095 1.11221 D22 -1.01333 0.00050 -0.00052 0.01619 0.01566 -0.99767 D23 -3.05219 -0.00001 -0.00053 0.01359 0.01311 -3.03908 D24 0.02689 0.00021 0.00002 0.00842 0.00843 0.03531 D25 -3.14074 0.00027 0.00004 0.01353 0.01356 -3.12718 D26 -3.10063 0.00013 -0.00001 0.00554 0.00553 -3.09510 D27 0.01493 0.00018 0.00002 0.01065 0.01066 0.02559 D28 0.02806 -0.00018 -0.00003 -0.00809 -0.00812 0.01994 D29 -3.11863 -0.00004 0.00000 -0.00268 -0.00268 -3.12131 D30 -3.12826 -0.00011 -0.00001 -0.00511 -0.00511 -3.13337 D31 0.00824 0.00004 0.00003 0.00030 0.00033 0.00857 D32 0.37884 0.00028 -0.00008 0.00984 0.00975 0.38860 D33 -3.04393 0.00001 0.00024 0.00434 0.00457 -3.03936 D34 -2.73738 0.00025 -0.00010 0.00489 0.00478 -2.73260 D35 0.12303 -0.00002 0.00021 -0.00061 -0.00040 0.12262 D36 0.01031 -0.00003 -0.00001 -0.00228 -0.00229 0.00802 D37 -3.14125 -0.00002 -0.00003 -0.00236 -0.00239 3.13954 D38 3.12451 0.00002 0.00001 0.00308 0.00309 3.12761 D39 -0.02705 0.00003 0.00000 0.00299 0.00299 -0.02406 D40 1.91162 -0.00017 0.00045 -0.04582 -0.04538 1.86624 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.093921 0.001800 NO RMS Displacement 0.018829 0.001200 NO Predicted change in Energy=-1.280357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246132 1.056275 -1.809870 2 6 0 0.259394 2.043919 -0.909982 3 6 0 0.914104 1.621481 0.225876 4 6 0 1.587407 0.297285 0.264053 5 6 0 1.041615 -0.727773 -0.664942 6 6 0 -0.066974 -0.276705 -1.534273 7 1 0 -0.875438 1.381575 -2.638619 8 1 0 0.000035 3.085922 -1.063614 9 1 0 1.136687 2.309824 1.044414 10 1 0 -0.540083 -1.045903 -2.148031 11 6 0 1.521221 -1.978490 -0.746521 12 1 0 2.336418 -2.347159 -0.141564 13 6 0 2.624781 0.081539 1.086090 14 1 0 3.011895 0.828605 1.764146 15 1 0 1.124079 -2.724195 -1.419795 16 1 0 3.159865 -0.856256 1.138848 17 16 0 -1.410115 -0.258526 0.459479 18 8 0 -1.493210 -1.637795 0.797720 19 8 0 -0.725877 0.859156 1.085658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428564 0.000000 3 C 2.410366 1.377415 0.000000 4 C 2.870381 2.488516 1.486032 0.000000 5 C 2.480318 2.890362 2.515712 1.487166 0.000000 6 C 1.372911 2.425191 2.768348 2.510063 1.479246 7 H 1.090262 2.171342 3.386052 3.958130 3.466964 8 H 2.176456 1.084730 2.154737 3.472599 3.973423 9 H 3.410353 2.158706 1.092412 2.205091 3.486822 10 H 2.149398 3.423292 3.855520 3.485473 2.191468 11 C 3.669338 4.218851 3.778086 2.490942 1.342002 12 H 4.586520 4.917932 4.231795 2.778241 2.138422 13 C 4.192711 3.664736 2.457194 1.341057 2.495498 14 H 4.841504 4.025446 2.719496 2.135825 3.493535 15 H 4.039998 4.872628 4.651583 3.489893 2.135955 16 H 4.894233 4.584915 3.466430 2.137415 2.785165 17 S 2.869408 3.156571 2.998498 3.054874 2.737791 18 O 3.951296 4.420733 4.092071 3.676892 3.064777 19 O 2.941614 2.521310 2.002474 2.518336 2.950758 6 7 8 9 10 6 C 0.000000 7 H 2.150136 0.000000 8 H 3.396067 2.480300 0.000000 9 H 3.845590 4.298258 2.517556 0.000000 10 H 1.091878 2.499157 4.305771 4.925867 0.000000 11 C 2.457435 4.540269 5.297435 4.663148 2.661376 12 H 3.464493 5.518583 5.985585 4.953119 3.740780 13 C 3.773617 5.274000 4.531758 2.679816 4.663371 14 H 4.645505 5.899277 4.707761 2.495682 5.606734 15 H 2.724320 4.726621 5.928558 5.604804 2.473141 16 H 4.230123 5.963288 5.511454 3.758487 4.952691 17 S 2.404040 3.545987 3.936199 3.663983 2.859376 18 O 3.053671 4.615914 5.292243 4.749833 3.152180 19 O 2.930592 3.763712 3.178805 2.361205 3.757727 11 12 13 14 15 11 C 0.000000 12 H 1.080017 0.000000 13 C 2.969853 2.736578 0.000000 14 H 4.050351 3.764768 1.080613 0.000000 15 H 1.080322 1.801609 4.050149 5.130664 0.000000 16 H 2.738463 2.130800 1.080999 1.803233 3.765670 17 S 3.606306 4.331299 4.097398 4.736897 4.004164 18 O 3.404048 4.006433 4.471813 5.226192 3.598311 19 O 4.056915 4.600454 3.439709 3.798977 4.747634 16 17 18 19 16 H 0.000000 17 S 4.658706 0.000000 18 O 4.730568 1.422566 0.000000 19 O 4.247877 1.452410 2.628016 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 -0.123561 -1.334448 1.572144 2 6 0 0.527610 -2.052729 0.522933 3 6 0 1.033073 -1.341054 -0.542571 4 6 0 1.426460 0.083173 -0.384095 5 6 0 0.729727 0.825100 0.700235 6 6 0 -0.226344 0.032930 1.504326 7 1 0 -0.637368 -1.901145 2.349015 8 1 0 0.488378 -3.136731 0.516554 9 1 0 1.351276 -1.839575 -1.461041 10 1 0 -0.815135 0.589143 2.236547 11 6 0 0.953552 2.120870 0.968288 12 1 0 1.650771 2.734051 0.416626 13 6 0 2.361862 0.626079 -1.177007 14 1 0 2.859163 0.083336 -1.968111 15 1 0 0.446491 2.660966 1.754596 16 1 0 2.696320 1.650432 -1.090989 17 16 0 -1.627399 0.038864 -0.449239 18 8 0 -1.998950 1.406896 -0.568110 19 8 0 -0.763024 -0.809623 -1.250751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864541 1.0922585 0.9304368 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 348.8039249632 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.010634 0.002525 -0.020886 Ang= -2.70 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) = 0.822756224562E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 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 -0.000008264 0.000374649 0.001847265 2 6 0.001284488 -0.001874455 0.000043746 3 6 0.007083868 0.003953447 -0.004545143 4 6 -0.000458413 0.000225625 0.000210821 5 6 -0.000247762 0.000536287 -0.000447129 6 6 0.003112660 -0.000375813 -0.004423479 7 1 0.000062253 -0.000251143 -0.000002603 8 1 -0.000104535 -0.000027321 0.000447520 9 1 0.000015325 -0.000105143 -0.000778289 10 1 0.000334248 0.000525270 0.000109480 11 6 0.000029838 0.000227058 -0.000079714 12 1 -0.000012878 -0.000000433 -0.000043551 13 6 -0.000303209 0.000411512 -0.000467992 14 1 -0.000054856 -0.000069070 -0.000000825 15 1 0.000014434 0.000063571 0.000074056 16 1 -0.000030773 -0.000006912 -0.000006016 17 16 -0.002167680 0.000087571 0.004328356 18 8 -0.000567055 0.000474251 0.000103064 19 8 -0.007981688 -0.004168950 0.003630434 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981688 RMS 0.002075589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009200698 RMS 0.001220437 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.36D-05 DEPred=-1.28D-04 R= 4.96D-01 Trust test= 4.96D-01 RLast= 9.36D-02 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00759 0.00929 0.00991 0.01267 0.01409 Eigenvalues --- 0.01502 0.01929 0.02194 0.02845 0.02938 Eigenvalues --- 0.02946 0.02958 0.02990 0.03168 0.04565 Eigenvalues --- 0.08000 0.11671 0.14697 0.15484 0.15795 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.18622 Eigenvalues --- 0.19953 0.20990 0.23337 0.24499 0.25184 Eigenvalues --- 0.25188 0.29370 0.30086 0.32157 0.32602 Eigenvalues --- 0.33065 0.34556 0.35534 0.35750 0.35867 Eigenvalues --- 0.35906 0.36003 0.36014 0.43319 0.47677 Eigenvalues --- 0.58409 0.59049 0.67885 0.903811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.02274956D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66778 0.33222 Iteration 1 RMS(Cart)= 0.01845016 RMS(Int)= 0.00028731 Iteration 2 RMS(Cart)= 0.00029722 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001432 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69960 -0.00133 0.00049 -0.00183 -0.00133 2.69826 R2 2.59443 -0.00083 -0.00134 0.00110 -0.00024 2.59419 R3 2.06030 -0.00011 0.00036 -0.00098 -0.00062 2.05967 R4 2.60294 -0.00228 -0.00227 -0.00099 -0.00327 2.59967 R5 2.04984 -0.00006 0.00011 -0.00044 -0.00033 2.04951 R6 2.80819 -0.00102 -0.00289 0.00298 0.00008 2.80828 R7 2.06436 -0.00065 -0.00001 -0.00156 -0.00157 2.06279 R8 3.78413 0.00920 0.00000 0.00000 0.00000 3.78413 R9 2.81034 -0.00052 0.00042 -0.00121 -0.00080 2.80954 R10 2.53423 -0.00065 -0.00042 0.00003 -0.00039 2.53384 R11 2.79537 -0.00102 -0.00182 0.00135 -0.00047 2.79490 R12 2.53602 -0.00026 -0.00023 0.00005 -0.00017 2.53585 R13 2.06335 -0.00058 -0.00002 -0.00111 -0.00113 2.06222 R14 4.54298 0.00544 0.00000 0.00000 0.00000 4.54298 R15 2.04094 -0.00003 -0.00010 0.00014 0.00004 2.04097 R16 2.04151 -0.00010 0.00002 -0.00023 -0.00021 2.04130 R17 2.04206 -0.00007 -0.00018 0.00025 0.00007 2.04214 R18 2.04279 -0.00001 0.00010 -0.00028 -0.00018 2.04261 R19 2.68826 -0.00040 0.00115 -0.00308 -0.00193 2.68633 R20 2.74466 -0.00051 -0.00124 0.00077 -0.00047 2.74419 A1 2.09280 0.00032 0.00066 0.00045 0.00111 2.09391 A2 2.06781 0.00009 0.00001 0.00062 0.00059 2.06841 A3 2.11484 -0.00038 -0.00061 0.00025 -0.00039 2.11445 A4 2.06647 0.00017 -0.00064 0.00207 0.00146 2.06793 A5 2.08322 0.00024 -0.00001 -0.00019 -0.00019 2.08304 A6 2.12357 -0.00045 -0.00045 -0.00167 -0.00209 2.12148 A7 2.10579 -0.00002 0.00150 -0.00323 -0.00172 2.10407 A8 2.11939 -0.00009 0.00033 -0.00166 -0.00131 2.11809 A9 1.65243 -0.00102 -0.00177 0.00026 -0.00153 1.65090 A10 2.03748 0.00010 -0.00065 0.00226 0.00161 2.03909 A11 1.59160 0.00073 0.00179 -0.00273 -0.00096 1.59064 A12 1.65593 0.00041 -0.00568 0.01467 0.00902 1.66495 A13 2.01736 0.00011 0.00021 0.00074 0.00094 2.01830 A14 2.10551 -0.00026 -0.00109 0.00094 -0.00016 2.10534 A15 2.16026 0.00014 0.00087 -0.00175 -0.00088 2.15938 A16 2.01748 -0.00023 0.00003 0.00067 0.00071 2.01819 A17 2.15220 0.00008 0.00036 -0.00098 -0.00063 2.15157 A18 2.11332 0.00015 -0.00042 0.00034 -0.00008 2.11324 A19 2.10811 -0.00036 0.00099 -0.00303 -0.00202 2.10609 A20 2.11134 0.00001 0.00006 -0.00023 -0.00018 2.11116 A21 2.02668 0.00032 -0.00059 0.00185 0.00125 2.02793 A22 2.15776 0.00003 0.00010 -0.00010 0.00000 2.15776 A23 2.15294 -0.00002 -0.00035 0.00061 0.00027 2.15321 A24 1.97245 -0.00001 0.00025 -0.00051 -0.00026 1.97218 A25 2.15378 0.00003 -0.00026 0.00066 0.00040 2.15418 A26 2.15601 -0.00004 -0.00008 -0.00003 -0.00011 2.15591 A27 1.97339 0.00001 0.00033 -0.00063 -0.00029 1.97309 A28 2.30652 0.00046 -0.00259 0.00830 0.00572 2.31224 A29 2.08710 0.00018 -0.00336 0.00863 0.00519 2.09229 D1 -0.00587 -0.00043 -0.00672 -0.00271 -0.00943 -0.01529 D2 -2.99915 -0.00007 0.00090 -0.00415 -0.00324 -3.00239 D3 3.00403 -0.00018 -0.00626 0.00845 0.00220 3.00623 D4 0.01076 0.00018 0.00136 0.00701 0.00838 0.01914 D5 -0.42054 0.00021 0.00825 -0.00259 0.00566 -0.41489 D6 3.02133 0.00028 0.00654 0.00266 0.00919 3.03053 D7 2.85636 -0.00008 0.00773 -0.01408 -0.00636 2.85000 D8 0.01505 -0.00001 0.00601 -0.00884 -0.00282 0.01223 D9 0.44807 0.00027 0.00073 0.00348 0.00420 0.45227 D10 -2.91690 0.00018 0.00729 -0.01035 -0.00304 -2.91994 D11 -1.19554 0.00002 -0.00049 0.00691 0.00645 -1.18909 D12 -2.84543 -0.00004 -0.00703 0.00509 -0.00194 -2.84738 D13 0.07278 -0.00012 -0.00046 -0.00873 -0.00919 0.06359 D14 1.79414 -0.00029 -0.00825 0.00853 0.00030 1.79444 D15 -0.45090 0.00016 0.00388 0.00087 0.00475 -0.44615 D16 2.67989 0.00000 0.00296 -0.00594 -0.00298 2.67692 D17 2.90395 0.00026 -0.00249 0.01452 0.01202 2.91597 D18 -0.24844 0.00010 -0.00340 0.00770 0.00429 -0.24415 D19 1.22724 -0.00059 0.00302 -0.00073 0.00226 1.22950 D20 -1.92515 -0.00074 0.00211 -0.00755 -0.00547 -1.93062 D21 1.11221 -0.00013 -0.00364 -0.01759 -0.02121 1.09100 D22 -0.99767 -0.00011 -0.00520 -0.01406 -0.01927 -1.01694 D23 -3.03908 -0.00031 -0.00436 -0.01703 -0.02141 -3.06049 D24 0.03531 -0.00042 -0.00280 -0.00526 -0.00806 0.02725 D25 -3.12718 -0.00034 -0.00451 -0.00352 -0.00803 -3.13520 D26 -3.09510 -0.00026 -0.00184 0.00178 -0.00007 -3.09517 D27 0.02559 -0.00018 -0.00354 0.00352 -0.00003 0.02556 D28 0.01994 0.00013 0.00270 0.00001 0.00270 0.02264 D29 -3.12131 0.00007 0.00089 0.00260 0.00348 -3.11783 D30 -3.13337 -0.00003 0.00170 -0.00737 -0.00567 -3.13904 D31 0.00857 -0.00010 -0.00011 -0.00478 -0.00489 0.00368 D32 0.38860 0.00007 -0.00324 0.00637 0.00314 0.39174 D33 -3.03936 -0.00004 -0.00152 0.00108 -0.00044 -3.03980 D34 -2.73260 -0.00001 -0.00159 0.00470 0.00311 -2.72949 D35 0.12262 -0.00012 0.00013 -0.00060 -0.00047 0.12216 D36 0.00802 -0.00006 0.00076 -0.00149 -0.00073 0.00729 D37 3.13954 -0.00006 0.00079 -0.00114 -0.00034 3.13920 D38 3.12761 0.00002 -0.00103 0.00034 -0.00068 3.12692 D39 -0.02406 0.00002 -0.00099 0.00069 -0.00030 -0.02436 D40 1.86624 0.00121 0.01508 0.04102 0.05609 1.92233 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.144739 0.001800 NO RMS Displacement 0.018483 0.001200 NO Predicted change in Energy=-6.490699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250321 1.050038 -1.801652 2 6 0 0.260079 2.038287 -0.906312 3 6 0 0.915628 1.619630 0.228364 4 6 0 1.589761 0.295801 0.266356 5 6 0 1.048065 -0.728955 -0.664690 6 6 0 -0.065681 -0.282773 -1.529513 7 1 0 -0.878733 1.374327 -2.631041 8 1 0 -0.001224 3.079740 -1.059140 9 1 0 1.143425 2.312036 1.040913 10 1 0 -0.535404 -1.051768 -2.145056 11 6 0 1.535925 -1.976013 -0.751670 12 1 0 2.355626 -2.340931 -0.150501 13 6 0 2.630689 0.082524 1.084194 14 1 0 3.019105 0.830289 1.760797 15 1 0 1.142153 -2.722376 -1.426017 16 1 0 3.168410 -0.853794 1.134362 17 16 0 -1.424601 -0.248182 0.453301 18 8 0 -1.569802 -1.619335 0.799197 19 8 0 -0.723427 0.854235 1.087184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427858 0.000000 3 C 2.409323 1.375685 0.000000 4 C 2.869047 2.485853 1.486077 0.000000 5 C 2.478569 2.887375 2.516135 1.486743 0.000000 6 C 1.372784 2.425246 2.769880 2.510056 1.478995 7 H 1.089932 2.170812 3.384686 3.956209 3.464517 8 H 2.175560 1.084555 2.151791 3.469653 3.970233 9 H 3.408129 2.155673 1.091582 2.205529 3.487950 10 H 2.148671 3.422824 3.856810 3.485280 2.191590 11 C 3.667440 4.215009 3.778080 2.490063 1.341912 12 H 4.584313 4.913260 4.231215 2.777170 2.138358 13 C 4.190992 3.661546 2.456945 1.340850 2.494352 14 H 4.840297 4.023053 2.719563 2.135897 3.492739 15 H 4.038712 4.869503 4.652022 3.489107 2.135931 16 H 4.892083 4.581143 3.466076 2.137086 2.783529 17 S 2.854667 3.148752 3.002664 3.068753 2.755924 18 O 3.953606 4.431188 4.122391 3.732895 3.128733 19 O 2.933861 2.518589 2.002474 2.517230 2.951904 6 7 8 9 10 6 C 0.000000 7 H 2.149511 0.000000 8 H 3.395864 2.479784 0.000000 9 H 3.847344 4.295540 2.511934 0.000000 10 H 1.091278 2.497998 4.305104 4.927884 0.000000 11 C 2.457080 4.537332 5.293203 4.664201 2.661983 12 H 3.464162 5.515188 5.980304 4.953685 3.741423 13 C 3.772972 5.271411 4.528151 2.680402 4.662491 14 H 4.645530 5.897233 4.704727 2.496394 5.606457 15 H 2.724195 4.724303 5.925070 5.606340 2.474297 16 H 4.228669 5.960046 5.507333 3.759225 4.950961 17 S 2.404040 3.527558 3.922824 3.673522 2.861447 18 O 3.077607 4.605010 5.291045 4.782855 3.171866 19 O 2.927886 3.757633 3.175084 2.369064 3.757070 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 C 2.967572 2.733728 0.000000 14 H 4.048165 3.761635 1.080653 0.000000 15 H 1.080212 1.801377 4.047760 5.128368 0.000000 16 H 2.735233 2.126751 1.080903 1.803010 3.762029 17 S 3.633465 4.362830 4.117374 4.755961 4.030098 18 O 3.489692 4.102635 4.541110 5.289934 3.677360 19 O 4.061571 4.606682 3.441751 3.802746 4.752759 16 17 18 19 16 H 0.000000 17 S 4.682559 0.000000 18 O 4.811346 1.421544 0.000000 19 O 4.250410 1.452163 2.630178 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 -0.135848 -1.303329 1.582266 2 6 0 0.503475 -2.045138 0.543150 3 6 0 1.016160 -1.358550 -0.533074 4 6 0 1.433793 0.060863 -0.394255 5 6 0 0.758761 0.827373 0.686115 6 6 0 -0.211710 0.064957 1.501181 7 1 0 -0.653788 -1.851033 2.369482 8 1 0 0.444980 -3.128094 0.549826 9 1 0 1.327765 -1.877219 -1.441610 10 1 0 -0.784327 0.639706 2.231018 11 6 0 1.013537 2.119891 0.941485 12 1 0 1.722789 2.711685 0.381824 13 6 0 2.377676 0.576625 -1.194852 14 1 0 2.863643 0.015629 -1.980300 15 1 0 0.522458 2.678827 1.724614 16 1 0 2.731763 1.595213 -1.121017 17 16 0 -1.634644 0.048536 -0.436445 18 8 0 -2.044936 1.402208 -0.577931 19 8 0 -0.774567 -0.804389 -1.237422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947280 1.0778853 0.9225951 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 348.4500772015 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006600 -0.003380 0.005799 Ang= 1.08 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) = 0.818389390730E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 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 0.000720414 0.000032563 0.000417587 2 6 0.000026313 -0.000671049 -0.000619925 3 6 0.008346735 0.003057155 -0.003881055 4 6 -0.000181762 0.000571196 0.000040860 5 6 -0.001012835 0.000129038 0.000053548 6 6 0.003232330 -0.000029011 -0.004468715 7 1 -0.000315685 -0.000163430 0.000029838 8 1 -0.000115496 0.000245578 0.000183776 9 1 -0.000064656 -0.000129404 -0.000172499 10 1 0.000094389 0.000247139 0.000136054 11 6 -0.000130544 0.000020265 0.000028658 12 1 0.000015511 0.000004209 -0.000074793 13 6 -0.000086257 0.000390928 -0.000153867 14 1 -0.000131881 -0.000090535 0.000047150 15 1 0.000030197 0.000050455 0.000006530 16 1 0.000007552 -0.000063301 0.000037270 17 16 -0.002152360 0.000609880 0.005060137 18 8 0.000134542 0.000179597 -0.000299069 19 8 -0.008416508 -0.004391272 0.003628516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416508 RMS 0.002144295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009427734 RMS 0.001166788 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.37D-05 DEPred=-6.49D-05 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 1.2000D+00 2.2385D-01 Trust test= 6.73D-01 RLast= 7.46D-02 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00748 0.00926 0.01027 0.01354 0.01360 Eigenvalues --- 0.01636 0.02108 0.02178 0.02768 0.02938 Eigenvalues --- 0.02946 0.02968 0.03029 0.03178 0.04863 Eigenvalues --- 0.07668 0.11512 0.14640 0.15465 0.15809 Eigenvalues --- 0.15994 0.16000 0.16004 0.16008 0.18573 Eigenvalues --- 0.20925 0.21447 0.23268 0.24499 0.25180 Eigenvalues --- 0.25591 0.29373 0.31357 0.32278 0.33050 Eigenvalues --- 0.33111 0.35101 0.35616 0.35750 0.35889 Eigenvalues --- 0.35916 0.36001 0.36143 0.44606 0.46929 Eigenvalues --- 0.58390 0.58929 0.65328 0.896151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.57025869D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69766 0.20931 0.09302 Iteration 1 RMS(Cart)= 0.00538468 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69826 -0.00053 0.00054 -0.00102 -0.00048 2.69778 R2 2.59419 -0.00059 -0.00030 -0.00076 -0.00106 2.59312 R3 2.05967 0.00011 0.00029 -0.00001 0.00028 2.05995 R4 2.59967 0.00008 0.00035 -0.00022 0.00013 2.59980 R5 2.04951 0.00024 0.00013 0.00048 0.00061 2.05012 R6 2.80828 -0.00101 -0.00083 -0.00097 -0.00180 2.80647 R7 2.06279 -0.00022 0.00047 -0.00110 -0.00063 2.06216 R8 3.78413 0.00943 0.00000 0.00000 0.00000 3.78413 R9 2.80954 0.00017 0.00036 -0.00021 0.00015 2.80969 R10 2.53384 -0.00024 0.00000 -0.00023 -0.00023 2.53361 R11 2.79490 -0.00062 -0.00037 -0.00039 -0.00076 2.79414 R12 2.53585 -0.00010 -0.00001 0.00000 -0.00002 2.53583 R13 2.06222 -0.00029 0.00034 -0.00114 -0.00081 2.06141 R14 4.54298 0.00504 0.00000 0.00000 0.00000 4.54298 R15 2.04097 -0.00003 -0.00004 -0.00003 -0.00006 2.04091 R16 2.04130 -0.00005 0.00007 -0.00020 -0.00013 2.04117 R17 2.04214 -0.00008 -0.00007 -0.00009 -0.00016 2.04197 R18 2.04261 0.00006 0.00008 0.00002 0.00010 2.04271 R19 2.68633 -0.00026 0.00091 -0.00145 -0.00054 2.68579 R20 2.74419 -0.00121 -0.00021 -0.00304 -0.00325 2.74094 A1 2.09391 -0.00001 -0.00015 0.00029 0.00014 2.09406 A2 2.06841 0.00020 -0.00018 0.00039 0.00021 2.06862 A3 2.11445 -0.00022 -0.00005 -0.00098 -0.00104 2.11341 A4 2.06793 0.00009 -0.00062 0.00103 0.00042 2.06834 A5 2.08304 0.00010 0.00005 -0.00021 -0.00016 2.08288 A6 2.12148 -0.00020 0.00051 -0.00162 -0.00112 2.12036 A7 2.10407 0.00001 0.00094 -0.00072 0.00022 2.10429 A8 2.11809 -0.00008 0.00049 -0.00117 -0.00067 2.11742 A9 1.65090 0.00049 -0.00003 0.00135 0.00133 1.65223 A10 2.03909 0.00009 -0.00067 0.00107 0.00042 2.03951 A11 1.59064 -0.00067 0.00079 -0.00365 -0.00285 1.58779 A12 1.66495 0.00006 -0.00432 0.00591 0.00158 1.66653 A13 2.01830 -0.00015 -0.00022 -0.00006 -0.00028 2.01802 A14 2.10534 -0.00022 -0.00026 -0.00016 -0.00041 2.10493 A15 2.15938 0.00037 0.00051 0.00022 0.00074 2.16011 A16 2.01819 0.00013 -0.00021 0.00092 0.00072 2.01891 A17 2.15157 0.00006 0.00029 -0.00058 -0.00029 2.15128 A18 2.11324 -0.00019 -0.00009 -0.00040 -0.00049 2.11274 A19 2.10609 0.00001 0.00089 0.00010 0.00098 2.10708 A20 2.11116 -0.00005 0.00007 0.00015 0.00021 2.11136 A21 2.02793 0.00008 -0.00054 0.00151 0.00096 2.02889 A22 2.15776 0.00005 0.00003 0.00019 0.00022 2.15798 A23 2.15321 -0.00003 -0.00018 0.00008 -0.00010 2.15310 A24 1.97218 -0.00001 0.00015 -0.00026 -0.00011 1.97207 A25 2.15418 -0.00003 -0.00019 0.00013 -0.00007 2.15412 A26 2.15591 0.00002 0.00001 0.00007 0.00008 2.15599 A27 1.97309 0.00001 0.00018 -0.00020 -0.00002 1.97308 A28 2.31224 0.00038 -0.00245 0.00540 0.00295 2.31519 A29 2.09229 -0.00082 -0.00251 0.00209 -0.00040 2.09189 D1 -0.01529 0.00017 0.00097 -0.00111 -0.00014 -0.01543 D2 -3.00239 0.00028 0.00123 0.00474 0.00597 -2.99642 D3 3.00623 -0.00009 -0.00242 -0.00397 -0.00639 2.99984 D4 0.01914 0.00002 -0.00215 0.00187 -0.00028 0.01886 D5 -0.41489 0.00005 0.00060 0.00432 0.00493 -0.40996 D6 3.03053 -0.00011 -0.00095 -0.00279 -0.00373 3.02680 D7 2.85000 0.00029 0.00409 0.00717 0.01125 2.86125 D8 0.01223 0.00013 0.00254 0.00006 0.00259 0.01482 D9 0.45227 -0.00012 -0.00107 -0.00036 -0.00143 0.45084 D10 -2.91994 0.00001 0.00296 -0.00446 -0.00151 -2.92145 D11 -1.18909 0.00037 -0.00209 0.00318 0.00108 -1.18801 D12 -2.84738 -0.00020 -0.00138 -0.00621 -0.00758 -2.85496 D13 0.06359 -0.00007 0.00265 -0.01031 -0.00766 0.05593 D14 1.79444 0.00029 -0.00240 -0.00267 -0.00507 1.78937 D15 -0.44615 0.00001 -0.00035 -0.00110 -0.00145 -0.44760 D16 2.67692 0.00007 0.00173 -0.00074 0.00099 2.67791 D17 2.91597 -0.00010 -0.00433 0.00309 -0.00124 2.91473 D18 -0.24415 -0.00003 -0.00225 0.00346 0.00121 -0.24294 D19 1.22950 0.00017 0.00016 -0.00176 -0.00159 1.22791 D20 -1.93062 0.00024 0.00224 -0.00139 0.00086 -1.92976 D21 1.09100 0.00010 0.00539 -0.00305 0.00235 1.09334 D22 -1.01694 0.00012 0.00437 -0.00204 0.00233 -1.01461 D23 -3.06049 0.00010 0.00525 -0.00312 0.00213 -3.05836 D24 0.02725 0.00021 0.00165 0.00413 0.00578 0.03303 D25 -3.13520 0.00007 0.00116 0.00115 0.00231 -3.13289 D26 -3.09517 0.00015 -0.00049 0.00375 0.00326 -3.09191 D27 0.02556 0.00001 -0.00098 0.00077 -0.00021 0.02535 D28 0.02264 0.00009 -0.00006 0.00151 0.00145 0.02409 D29 -3.11783 -0.00007 -0.00080 -0.00147 -0.00228 -3.12011 D30 -3.13904 0.00016 0.00219 0.00190 0.00409 -3.13494 D31 0.00368 0.00000 0.00145 -0.00108 0.00037 0.00404 D32 0.39174 -0.00019 -0.00186 -0.00574 -0.00760 0.38414 D33 -3.03980 -0.00006 -0.00029 0.00083 0.00054 -3.03926 D34 -2.72949 -0.00006 -0.00139 -0.00283 -0.00421 -2.73370 D35 0.12216 0.00007 0.00018 0.00374 0.00393 0.12608 D36 0.00729 0.00002 0.00043 -0.00001 0.00042 0.00771 D37 3.13920 0.00010 0.00033 0.00190 0.00223 3.14143 D38 3.12692 -0.00012 -0.00008 -0.00313 -0.00321 3.12371 D39 -0.02436 -0.00004 -0.00019 -0.00122 -0.00141 -0.02577 D40 1.92233 -0.00045 -0.01274 0.00442 -0.00832 1.91402 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.030690 0.001800 NO RMS Displacement 0.005383 0.001200 NO Predicted change in Energy=-1.519095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248573 1.051832 -1.803823 2 6 0 0.261504 2.039322 -0.907864 3 6 0 0.916959 1.620450 0.226872 4 6 0 1.589542 0.296921 0.265476 5 6 0 1.045293 -0.728254 -0.663743 6 6 0 -0.063953 -0.280652 -1.532916 7 1 0 -0.881897 1.375837 -2.629774 8 1 0 -0.004619 3.080448 -1.056831 9 1 0 1.145260 2.313284 1.038467 10 1 0 -0.536077 -1.048971 -2.146707 11 6 0 1.530265 -1.976612 -0.748072 12 1 0 2.348728 -2.342512 -0.145875 13 6 0 2.629546 0.083408 1.084226 14 1 0 3.016864 0.830779 1.761755 15 1 0 1.136113 -2.722725 -1.422360 16 1 0 3.165527 -0.853841 1.136723 17 16 0 -1.417013 -0.252131 0.453997 18 8 0 -1.553562 -1.625533 0.793248 19 8 0 -0.720232 0.851728 1.086277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427606 0.000000 3 C 2.409463 1.375754 0.000000 4 C 2.868895 2.485231 1.485122 0.000000 5 C 2.478423 2.886763 2.515169 1.486821 0.000000 6 C 1.372221 2.424643 2.770060 2.510348 1.478593 7 H 1.090079 2.170842 3.384692 3.956582 3.465046 8 H 2.175498 1.084876 2.151463 3.469563 3.970271 9 H 3.407733 2.155060 1.091250 2.204681 3.486899 10 H 2.147930 3.421758 3.856294 3.485443 2.191524 11 C 3.667472 4.214619 3.776972 2.489929 1.341904 12 H 4.584358 4.913003 4.230127 2.777081 2.138447 13 C 4.190733 3.660826 2.455710 1.340727 2.494804 14 H 4.839968 4.022368 2.718280 2.135674 3.492951 15 H 4.038583 4.868957 4.650932 3.488932 2.135805 16 H 4.892288 4.580838 3.464968 2.137067 2.784392 17 S 2.857153 3.150054 3.000928 3.062086 2.745722 18 O 3.951716 4.429380 4.118332 3.722025 3.111588 19 O 2.935163 2.520076 2.002475 2.513280 2.945503 6 7 8 9 10 6 C 0.000000 7 H 2.148508 0.000000 8 H 3.395169 2.479811 0.000000 9 H 3.847429 4.294667 2.510187 0.000000 10 H 1.090851 2.496526 4.303764 4.927168 0.000000 11 C 2.456377 4.538529 5.293870 4.662955 2.662042 12 H 3.463550 5.516594 5.981353 4.952518 3.741480 13 C 3.773183 5.272040 4.528267 2.679094 4.662873 14 H 4.645596 5.897707 4.704763 2.494768 5.606507 15 H 2.723252 4.725296 5.925513 5.605099 2.474338 16 H 4.229073 5.961511 5.508188 3.757900 4.951855 17 S 2.404040 3.527927 3.922186 3.672629 2.859137 18 O 3.072243 4.601786 5.288504 4.781009 3.164022 19 O 2.927995 3.756309 3.173674 2.370336 3.754831 11 12 13 14 15 11 C 0.000000 12 H 1.080003 0.000000 13 C 2.968067 2.734428 0.000000 14 H 4.048536 3.762344 1.080566 0.000000 15 H 1.080141 1.801224 4.048173 5.128664 0.000000 16 H 2.736266 2.127995 1.080957 1.802972 3.762998 17 S 3.620118 4.348602 4.109065 4.747861 4.017835 18 O 3.465388 4.077238 4.528084 5.278282 3.653368 19 O 4.053280 4.597812 3.436762 3.797709 4.745101 16 17 18 19 16 H 0.000000 17 S 4.672028 0.000000 18 O 4.794088 1.421257 0.000000 19 O 4.243893 1.450443 2.630043 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 -0.127889 -1.314214 1.577502 2 6 0 0.522872 -2.044013 0.537328 3 6 0 1.031963 -1.347296 -0.534171 4 6 0 1.432123 0.075475 -0.388632 5 6 0 0.742075 0.830334 0.690563 6 6 0 -0.218220 0.052994 1.502852 7 1 0 -0.647821 -1.870947 2.357240 8 1 0 0.471169 -3.127655 0.535700 9 1 0 1.353222 -1.859273 -1.442740 10 1 0 -0.802093 0.617610 2.231040 11 6 0 0.978614 2.125545 0.949759 12 1 0 1.682036 2.728145 0.394353 13 6 0 2.372350 0.604906 -1.184387 14 1 0 2.866142 0.052739 -1.971090 15 1 0 0.478221 2.675591 1.733187 16 1 0 2.713066 1.627855 -1.107212 17 16 0 -1.629226 0.036692 -0.443479 18 8 0 -2.045335 1.389362 -0.574274 19 8 0 -0.760872 -0.806051 -1.243187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939052 1.0822832 0.9253076 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 348.6217219184 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002268 0.001930 -0.004910 Ang= -0.66 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) = 0.816947590027E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0002 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 0.000153011 0.000151793 0.000303207 2 6 -0.000147593 -0.000313741 -0.000055663 3 6 0.008220991 0.003695083 -0.004401983 4 6 -0.000067836 0.000115949 0.000058252 5 6 -0.000141827 0.000062375 -0.000363420 6 6 0.002952850 -0.000223566 -0.004133638 7 1 -0.000043466 -0.000077007 -0.000118064 8 1 0.000096629 0.000156244 0.000035932 9 1 -0.000077920 -0.000031801 0.000009396 10 1 0.000155418 0.000059680 -0.000107092 11 6 0.000040001 -0.000014327 -0.000024672 12 1 -0.000028354 -0.000019225 0.000014868 13 6 -0.000039748 0.000100997 0.000073719 14 1 -0.000020163 -0.000021808 -0.000019430 15 1 -0.000027019 -0.000009629 0.000010776 16 1 0.000045207 -0.000014364 -0.000019981 17 16 -0.002987588 -0.000105702 0.004556072 18 8 -0.000032602 0.000003677 -0.000111200 19 8 -0.008049991 -0.003514629 0.004292923 ------------------------------------------------------------------- Cartesian Forces: Max 0.008220991 RMS 0.002104017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009708564 RMS 0.001188414 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.44D-05 DEPred=-1.52D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 1.2000D+00 8.0363D-02 Trust test= 9.49D-01 RLast= 2.68D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00759 0.00967 0.01035 0.01352 0.01452 Eigenvalues --- 0.01806 0.02161 0.02233 0.02821 0.02930 Eigenvalues --- 0.02950 0.02952 0.03051 0.03224 0.04842 Eigenvalues --- 0.07764 0.11408 0.14348 0.15485 0.15794 Eigenvalues --- 0.15994 0.15997 0.16001 0.16006 0.17733 Eigenvalues --- 0.20255 0.21318 0.23182 0.24769 0.25146 Eigenvalues --- 0.25772 0.29393 0.30601 0.32328 0.32969 Eigenvalues --- 0.33243 0.34357 0.35550 0.35749 0.35865 Eigenvalues --- 0.35907 0.35990 0.36007 0.45026 0.48446 Eigenvalues --- 0.58295 0.58829 0.65749 0.893681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.18909592D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85473 0.07549 0.03756 0.03221 Iteration 1 RMS(Cart)= 0.00171860 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69778 -0.00018 0.00021 -0.00057 -0.00036 2.69742 R2 2.59312 -0.00002 0.00004 0.00027 0.00031 2.59343 R3 2.05995 0.00009 0.00004 0.00028 0.00032 2.06027 R4 2.59980 -0.00015 -0.00001 0.00043 0.00042 2.60022 R5 2.05012 0.00012 -0.00005 0.00051 0.00046 2.05057 R6 2.80647 -0.00015 -0.00002 -0.00028 -0.00030 2.80617 R7 2.06216 -0.00003 0.00020 -0.00028 -0.00008 2.06208 R8 3.78413 0.00971 0.00000 0.00000 0.00000 3.78413 R9 2.80969 0.00011 0.00008 0.00034 0.00041 2.81010 R10 2.53361 0.00000 0.00002 -0.00001 0.00001 2.53362 R11 2.79414 -0.00029 -0.00003 -0.00051 -0.00054 2.79360 R12 2.53583 0.00003 -0.00001 0.00011 0.00010 2.53593 R13 2.06141 -0.00005 0.00019 -0.00039 -0.00020 2.06121 R14 4.54298 0.00553 0.00000 0.00000 0.00000 4.54298 R15 2.04091 -0.00001 0.00000 -0.00002 -0.00002 2.04088 R16 2.04117 0.00001 0.00004 -0.00003 0.00000 2.04117 R17 2.04197 -0.00003 0.00000 -0.00011 -0.00011 2.04187 R18 2.04271 0.00003 0.00001 0.00010 0.00011 2.04282 R19 2.68579 -0.00003 0.00033 -0.00038 -0.00005 2.68573 R20 2.74094 0.00014 0.00038 -0.00054 -0.00015 2.74079 A1 2.09406 0.00006 -0.00003 0.00024 0.00020 2.09426 A2 2.06862 0.00009 -0.00007 0.00073 0.00066 2.06928 A3 2.11341 -0.00014 0.00012 -0.00086 -0.00074 2.11267 A4 2.06834 -0.00005 -0.00022 0.00008 -0.00014 2.06821 A5 2.08288 0.00013 0.00003 0.00078 0.00082 2.08370 A6 2.12036 -0.00008 0.00026 -0.00079 -0.00052 2.11984 A7 2.10429 0.00004 0.00023 -0.00007 0.00017 2.10446 A8 2.11742 -0.00002 0.00022 -0.00036 -0.00013 2.11728 A9 1.65223 -0.00010 -0.00026 0.00017 -0.00008 1.65215 A10 2.03951 -0.00001 -0.00024 0.00036 0.00013 2.03964 A11 1.58779 -0.00003 0.00065 -0.00068 -0.00003 1.58777 A12 1.66653 0.00007 -0.00141 0.00080 -0.00062 1.66592 A13 2.01802 -0.00001 0.00000 0.00005 0.00004 2.01806 A14 2.10493 -0.00010 -0.00003 -0.00040 -0.00044 2.10449 A15 2.16011 0.00011 0.00004 0.00035 0.00039 2.16050 A16 2.01891 -0.00005 -0.00015 0.00018 0.00003 2.01894 A17 2.15128 0.00007 0.00012 -0.00002 0.00010 2.15138 A18 2.11274 -0.00002 0.00004 -0.00014 -0.00011 2.11264 A19 2.10708 0.00000 0.00009 -0.00038 -0.00029 2.10679 A20 2.11136 -0.00003 -0.00001 -0.00098 -0.00100 2.11036 A21 2.02889 -0.00001 -0.00028 -0.00036 -0.00066 2.02823 A22 2.15798 0.00002 -0.00002 0.00018 0.00016 2.15814 A23 2.15310 -0.00002 -0.00004 -0.00008 -0.00012 2.15299 A24 1.97207 0.00000 0.00006 -0.00011 -0.00005 1.97202 A25 2.15412 -0.00001 -0.00004 -0.00003 -0.00008 2.15404 A26 2.15599 0.00001 -0.00001 0.00011 0.00009 2.15608 A27 1.97308 0.00000 0.00006 -0.00007 -0.00002 1.97306 A28 2.31519 0.00029 -0.00108 0.00236 0.00128 2.31647 A29 2.09189 -0.00057 -0.00063 -0.00013 -0.00075 2.09114 D1 -0.01543 0.00000 0.00003 -0.00027 -0.00025 -0.01568 D2 -2.99642 0.00001 -0.00055 -0.00076 -0.00131 -2.99773 D3 2.99984 0.00002 0.00017 0.00063 0.00080 3.00064 D4 0.01886 0.00003 -0.00041 0.00014 -0.00027 0.01859 D5 -0.40996 -0.00005 -0.00031 -0.00017 -0.00048 -0.41044 D6 3.02680 0.00009 0.00053 0.00680 0.00733 3.03413 D7 2.86125 -0.00008 -0.00044 -0.00122 -0.00166 2.85959 D8 0.01482 0.00006 0.00040 0.00575 0.00615 0.02098 D9 0.45084 -0.00001 -0.00002 -0.00035 -0.00037 0.45047 D10 -2.92145 0.00006 0.00114 -0.00064 0.00050 -2.92095 D11 -1.18801 0.00008 -0.00065 0.00035 -0.00031 -1.18832 D12 -2.85496 0.00001 0.00056 0.00029 0.00085 -2.85411 D13 0.05593 0.00008 0.00171 0.00001 0.00171 0.05765 D14 1.78937 0.00010 -0.00008 0.00099 0.00091 1.79028 D15 -0.44760 0.00003 0.00026 0.00146 0.00172 -0.44588 D16 2.67791 0.00003 0.00035 0.00082 0.00117 2.67908 D17 2.91473 -0.00003 -0.00090 0.00183 0.00092 2.91566 D18 -0.24294 -0.00003 -0.00080 0.00118 0.00037 -0.24257 D19 1.22791 -0.00010 0.00037 0.00125 0.00162 1.22953 D20 -1.92976 -0.00010 0.00046 0.00061 0.00107 -1.92869 D21 1.09334 0.00001 0.00079 0.00146 0.00225 1.09559 D22 -1.01461 -0.00002 0.00050 0.00158 0.00209 -1.01253 D23 -3.05836 -0.00001 0.00076 0.00124 0.00200 -3.05636 D24 0.03303 -0.00007 -0.00055 -0.00181 -0.00236 0.03067 D25 -3.13289 -0.00003 -0.00021 -0.00068 -0.00089 -3.13379 D26 -3.09191 -0.00007 -0.00065 -0.00114 -0.00178 -3.09369 D27 0.02535 -0.00003 -0.00031 -0.00001 -0.00032 0.02503 D28 0.02409 0.00001 -0.00014 0.00109 0.00095 0.02504 D29 -3.12011 0.00003 0.00017 0.00093 0.00110 -3.11901 D30 -3.13494 0.00000 -0.00003 0.00039 0.00035 -3.13459 D31 0.00404 0.00003 0.00028 0.00022 0.00050 0.00454 D32 0.38414 0.00006 0.00057 0.00125 0.00182 0.38596 D33 -3.03926 -0.00008 -0.00019 -0.00550 -0.00570 -3.04496 D34 -2.73370 0.00001 0.00024 0.00015 0.00039 -2.73332 D35 0.12608 -0.00012 -0.00052 -0.00661 -0.00713 0.11895 D36 0.00771 0.00001 0.00006 -0.00019 -0.00012 0.00759 D37 3.14143 -0.00005 -0.00022 -0.00124 -0.00146 3.13997 D38 3.12371 0.00005 0.00042 0.00101 0.00142 3.12513 D39 -0.02577 0.00000 0.00013 -0.00004 0.00009 -0.02568 D40 1.91402 -0.00006 -0.00124 -0.00136 -0.00260 1.91141 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006733 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-2.430930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249531 1.051659 -1.803393 2 6 0 0.261235 2.039285 -0.908279 3 6 0 0.917205 1.620500 0.226461 4 6 0 1.588903 0.296716 0.265588 5 6 0 1.044939 -0.728239 -0.664389 6 6 0 -0.065053 -0.280974 -1.532297 7 1 0 -0.882713 1.374921 -2.629965 8 1 0 -0.003403 3.081000 -1.057526 9 1 0 1.145699 2.313520 1.037786 10 1 0 -0.532706 -1.048527 -2.150270 11 6 0 1.529875 -1.976639 -0.749137 12 1 0 2.348150 -2.342992 -0.146983 13 6 0 2.628339 0.083253 1.085085 14 1 0 3.014827 0.830537 1.763093 15 1 0 1.134979 -2.722719 -1.423029 16 1 0 3.164732 -0.853820 1.137682 17 16 0 -1.415527 -0.252166 0.456370 18 8 0 -1.550225 -1.625831 0.795181 19 8 0 -0.720052 0.853297 1.087097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427416 0.000000 3 C 2.409389 1.375976 0.000000 4 C 2.868878 2.485400 1.484963 0.000000 5 C 2.478108 2.886670 2.515254 1.487040 0.000000 6 C 1.372384 2.424761 2.770138 2.510317 1.478307 7 H 1.090248 2.171221 3.385142 3.956721 3.464479 8 H 2.176033 1.085117 2.151558 3.469627 3.970375 9 H 3.407529 2.155145 1.091208 2.204590 3.487097 10 H 2.147392 3.421617 3.856785 3.485294 2.190751 11 C 3.667197 4.214549 3.777111 2.490240 1.341957 12 H 4.584245 4.913160 4.230407 2.777541 2.138574 13 C 4.190853 3.660975 2.455269 1.340734 2.495262 14 H 4.839912 4.022383 2.717590 2.135589 3.493266 15 H 4.038252 4.868786 4.651000 3.489193 2.135789 16 H 4.892644 4.581081 3.464674 2.137175 2.785095 17 S 2.857628 3.150324 3.000229 3.060109 2.745293 18 O 3.951373 4.429021 4.117076 3.718976 3.109805 19 O 2.935246 2.520122 2.002475 2.513152 2.946889 6 7 8 9 10 6 C 0.000000 7 H 2.148356 0.000000 8 H 3.395891 2.481221 0.000000 9 H 3.847421 4.295093 2.509939 0.000000 10 H 1.090746 2.495137 4.304328 4.927890 0.000000 11 C 2.456098 4.537737 5.293936 4.663277 2.660603 12 H 3.463317 5.516027 5.981520 4.953047 3.740071 13 C 3.773289 5.272333 4.528061 2.678535 4.662687 14 H 4.645504 5.897977 4.704273 2.493782 5.606271 15 H 2.722891 4.724239 5.925594 5.605304 2.472443 16 H 4.229474 5.961901 5.508070 3.757461 4.951726 17 S 2.404040 3.529415 3.923770 3.671602 2.864984 18 O 3.071079 4.602359 5.289559 4.779680 3.169275 19 O 2.928621 3.757007 3.174217 2.369748 3.759332 11 12 13 14 15 11 C 0.000000 12 H 1.079990 0.000000 13 C 2.968863 2.735537 0.000000 14 H 4.049273 3.763527 1.080509 0.000000 15 H 1.080143 1.801185 4.048980 5.129408 0.000000 16 H 2.737438 2.129508 1.081014 1.802961 3.764296 17 S 3.619730 4.347511 4.106170 4.744238 4.017568 18 O 3.463380 4.074227 4.523871 5.273546 3.651567 19 O 4.054932 4.599249 3.435796 3.795630 4.746553 16 17 18 19 16 H 0.000000 17 S 4.669576 0.000000 18 O 4.790003 1.421229 0.000000 19 O 4.243625 1.450362 2.630680 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 -0.127513 -1.314377 1.577757 2 6 0 0.523344 -2.044069 0.537830 3 6 0 1.031913 -1.347149 -0.534070 4 6 0 1.430876 0.075865 -0.389249 5 6 0 0.741853 0.830227 0.691249 6 6 0 -0.218440 0.052954 1.503083 7 1 0 -0.646650 -1.870623 2.358608 8 1 0 0.473507 -3.128040 0.536355 9 1 0 1.352815 -1.859178 -1.442686 10 1 0 -0.797152 0.616938 2.235710 11 6 0 0.978237 2.125463 0.950738 12 1 0 1.680785 2.728670 0.394909 13 6 0 2.369742 0.605525 -1.186469 14 1 0 2.862196 0.053511 -1.974040 15 1 0 0.477588 2.675216 1.734211 16 1 0 2.710686 1.628485 -1.109650 17 16 0 -1.628495 0.036858 -0.443938 18 8 0 -2.043282 1.389986 -0.573892 19 8 0 -0.761459 -0.807654 -1.243061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930923 1.0829077 0.9259228 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 348.6312111030 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000147 -0.000041 Ang= -0.02 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) = 0.816792013256E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0002 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 0.000089897 0.000125391 0.000221164 2 6 -0.000084482 -0.000231208 0.000104795 3 6 0.007937049 0.003763316 -0.004477473 4 6 0.000006884 -0.000000467 -0.000085653 5 6 -0.000035095 -0.000008058 0.000002271 6 6 0.003234477 0.000035770 -0.004504024 7 1 -0.000008370 -0.000040320 -0.000025936 8 1 0.000072547 0.000008014 0.000030286 9 1 -0.000034925 0.000002600 0.000003381 10 1 -0.000133953 -0.000021443 0.000081044 11 6 0.000014523 0.000023209 0.000055188 12 1 -0.000003477 0.000007448 -0.000013657 13 6 -0.000029158 0.000003726 0.000029113 14 1 -0.000000751 -0.000001688 0.000000163 15 1 -0.000001902 -0.000002317 -0.000011987 16 1 0.000009579 -0.000000420 -0.000013359 17 16 -0.003076711 -0.000182067 0.004355917 18 8 -0.000021176 0.000035361 -0.000054104 19 8 -0.007934955 -0.003516848 0.004302871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007937049 RMS 0.002096257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009697777 RMS 0.001183079 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.56D-06 DEPred=-2.43D-06 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.2000D+00 4.6704D-02 Trust test= 6.40D-01 RLast= 1.56D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00759 0.01021 0.01241 0.01448 0.01629 Eigenvalues --- 0.01802 0.02193 0.02592 0.02814 0.02891 Eigenvalues --- 0.02947 0.02982 0.03030 0.03312 0.04814 Eigenvalues --- 0.07721 0.10697 0.12889 0.15307 0.15696 Eigenvalues --- 0.15916 0.15996 0.16001 0.16005 0.16204 Eigenvalues --- 0.20124 0.21576 0.23158 0.24721 0.24795 Eigenvalues --- 0.25804 0.29432 0.30360 0.32387 0.32877 Eigenvalues --- 0.33419 0.33811 0.35540 0.35748 0.35873 Eigenvalues --- 0.35907 0.36004 0.36043 0.45709 0.50162 Eigenvalues --- 0.58132 0.58796 0.63867 0.891891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.53484023D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73099 0.27233 -0.01339 0.00052 0.00955 Iteration 1 RMS(Cart)= 0.00076765 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69742 -0.00023 0.00012 -0.00056 -0.00044 2.69698 R2 2.59343 -0.00005 -0.00012 0.00001 -0.00012 2.59331 R3 2.06027 0.00001 -0.00007 0.00019 0.00013 2.06040 R4 2.60022 -0.00031 -0.00014 -0.00047 -0.00062 2.59960 R5 2.05057 -0.00001 -0.00011 0.00023 0.00012 2.05069 R6 2.80617 -0.00004 -0.00001 -0.00030 -0.00031 2.80586 R7 2.06208 0.00000 0.00003 -0.00011 -0.00007 2.06201 R8 3.78413 0.00970 0.00000 0.00000 0.00000 3.78413 R9 2.81010 -0.00013 -0.00009 0.00007 -0.00002 2.81008 R10 2.53362 -0.00001 -0.00001 -0.00001 -0.00002 2.53360 R11 2.79360 -0.00009 0.00010 -0.00055 -0.00045 2.79315 R12 2.53593 -0.00002 -0.00003 0.00002 -0.00001 2.53592 R13 2.06121 0.00003 0.00006 -0.00010 -0.00004 2.06117 R14 4.54298 0.00546 0.00000 0.00000 0.00000 4.54298 R15 2.04088 -0.00001 0.00000 -0.00004 -0.00004 2.04085 R16 2.04117 0.00001 0.00000 0.00001 0.00002 2.04119 R17 2.04187 0.00000 0.00002 -0.00006 -0.00004 2.04182 R18 2.04282 0.00000 -0.00002 0.00007 0.00005 2.04287 R19 2.68573 -0.00005 0.00006 -0.00012 -0.00005 2.68568 R20 2.74079 0.00027 0.00000 0.00039 0.00039 2.74118 A1 2.09426 0.00001 -0.00005 0.00007 0.00002 2.09428 A2 2.06928 0.00004 -0.00018 0.00066 0.00047 2.06975 A3 2.11267 -0.00005 0.00018 -0.00067 -0.00048 2.11219 A4 2.06821 -0.00004 0.00001 -0.00006 -0.00005 2.06815 A5 2.08370 0.00007 -0.00022 0.00089 0.00067 2.08437 A6 2.11984 -0.00004 0.00014 -0.00062 -0.00048 2.11936 A7 2.10446 0.00010 0.00002 0.00017 0.00019 2.10465 A8 2.11728 -0.00004 0.00006 -0.00030 -0.00024 2.11704 A9 1.65215 -0.00017 -0.00001 -0.00002 -0.00002 1.65212 A10 2.03964 -0.00005 -0.00007 0.00016 0.00009 2.03973 A11 1.58777 -0.00002 0.00006 0.00016 0.00022 1.58799 A12 1.66592 0.00014 -0.00008 -0.00026 -0.00034 1.66557 A13 2.01806 -0.00002 -0.00002 0.00001 -0.00001 2.01806 A14 2.10449 0.00000 0.00009 -0.00028 -0.00019 2.10430 A15 2.16050 0.00002 -0.00007 0.00027 0.00021 2.16071 A16 2.01894 -0.00009 -0.00001 -0.00019 -0.00020 2.01874 A17 2.15138 0.00001 -0.00001 0.00007 0.00006 2.15144 A18 2.11264 0.00009 0.00002 0.00014 0.00015 2.11279 A19 2.10679 0.00004 0.00013 0.00005 0.00018 2.10697 A20 2.11036 -0.00002 0.00027 -0.00002 0.00026 2.11062 A21 2.02823 0.00000 0.00015 0.00034 0.00049 2.02872 A22 2.15814 0.00000 -0.00004 0.00011 0.00007 2.15821 A23 2.15299 0.00000 0.00002 -0.00008 -0.00007 2.15292 A24 1.97202 0.00000 0.00002 -0.00003 0.00000 1.97202 A25 2.15404 0.00000 0.00001 -0.00002 -0.00001 2.15403 A26 2.15608 -0.00001 -0.00003 0.00003 0.00000 2.15609 A27 1.97306 0.00000 0.00002 -0.00001 0.00000 1.97306 A28 2.31647 0.00014 -0.00047 0.00123 0.00076 2.31723 A29 2.09114 -0.00043 0.00005 -0.00042 -0.00037 2.09077 D1 -0.01568 0.00001 -0.00003 -0.00011 -0.00014 -0.01582 D2 -2.99773 0.00004 0.00043 -0.00152 -0.00109 -2.99882 D3 3.00064 -0.00004 -0.00044 0.00038 -0.00006 3.00058 D4 0.01859 0.00000 0.00003 -0.00103 -0.00101 0.01758 D5 -0.41044 -0.00002 0.00033 -0.00004 0.00028 -0.41016 D6 3.03413 -0.00010 -0.00189 -0.00157 -0.00346 3.03067 D7 2.85959 0.00001 0.00077 -0.00064 0.00013 2.85972 D8 0.02098 -0.00006 -0.00145 -0.00217 -0.00361 0.01736 D9 0.45047 0.00000 0.00007 -0.00012 -0.00005 0.45043 D10 -2.92095 0.00007 0.00010 0.00005 0.00015 -2.92080 D11 -1.18832 0.00011 0.00001 -0.00032 -0.00031 -1.18863 D12 -2.85411 -0.00002 -0.00044 0.00147 0.00103 -2.85308 D13 0.05765 0.00004 -0.00041 0.00164 0.00123 0.05888 D14 1.79028 0.00009 -0.00050 0.00127 0.00077 1.79104 D15 -0.44588 0.00000 -0.00040 0.00045 0.00004 -0.44584 D16 2.67908 0.00004 -0.00020 0.00084 0.00065 2.67972 D17 2.91566 -0.00006 -0.00045 0.00034 -0.00011 2.91555 D18 -0.24257 -0.00002 -0.00024 0.00074 0.00050 -0.24207 D19 1.22953 -0.00020 -0.00038 0.00054 0.00016 1.22969 D20 -1.92869 -0.00016 -0.00017 0.00093 0.00076 -1.92793 D21 1.09559 0.00002 -0.00049 0.00052 0.00003 1.09562 D22 -1.01253 -0.00007 -0.00051 0.00032 -0.00018 -1.01271 D23 -3.05636 -0.00003 -0.00044 0.00017 -0.00027 -3.05663 D24 0.03067 -0.00004 0.00066 -0.00058 0.00008 0.03075 D25 -3.13379 0.00001 0.00020 0.00057 0.00077 -3.13301 D26 -3.09369 -0.00008 0.00044 -0.00098 -0.00054 -3.09423 D27 0.02503 -0.00004 -0.00002 0.00017 0.00015 0.02519 D28 0.02504 -0.00002 -0.00020 0.00017 -0.00004 0.02501 D29 -3.11901 -0.00001 -0.00031 0.00053 0.00022 -3.11879 D30 -3.13459 0.00002 0.00002 0.00059 0.00062 -3.13397 D31 0.00454 0.00004 -0.00009 0.00096 0.00087 0.00541 D32 0.38596 0.00001 -0.00064 0.00034 -0.00030 0.38566 D33 -3.04496 0.00008 0.00150 0.00174 0.00324 -3.04172 D34 -2.73332 -0.00003 -0.00019 -0.00078 -0.00098 -2.73430 D35 0.11895 0.00004 0.00194 0.00062 0.00256 0.12151 D36 0.00759 -0.00003 0.00006 -0.00043 -0.00037 0.00723 D37 3.13997 -0.00001 0.00043 -0.00087 -0.00045 3.13952 D38 3.12513 0.00001 -0.00042 0.00077 0.00036 3.12549 D39 -0.02568 0.00003 -0.00005 0.00033 0.00028 -0.02540 D40 1.91141 -0.00001 0.00054 -0.00082 -0.00028 1.91113 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003560 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-9.429380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249413 1.051756 -1.803168 2 6 0 0.261225 2.039167 -0.908117 3 6 0 0.917307 1.620347 0.226149 4 6 0 1.589198 0.296841 0.265153 5 6 0 1.045374 -0.728157 -0.664840 6 6 0 -0.064503 -0.280833 -1.532457 7 1 0 -0.882933 1.374557 -2.629750 8 1 0 -0.002545 3.081207 -1.057091 9 1 0 1.145573 2.313369 1.037485 10 1 0 -0.534583 -1.048515 -2.148387 11 6 0 1.529935 -1.976727 -0.749141 12 1 0 2.348014 -2.343199 -0.146829 13 6 0 2.628268 0.083576 1.085145 14 1 0 3.014142 0.830856 1.763472 15 1 0 1.134781 -2.722880 -1.422814 16 1 0 3.165102 -0.853276 1.137695 17 16 0 -1.415266 -0.252294 0.456018 18 8 0 -1.550191 -1.626253 0.793424 19 8 0 -0.719812 0.853235 1.087129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427182 0.000000 3 C 2.408871 1.375650 0.000000 4 C 2.868508 2.485110 1.484798 0.000000 5 C 2.477974 2.886547 2.515101 1.487028 0.000000 6 C 1.372322 2.424520 2.769681 2.509948 1.478069 7 H 1.090314 2.171365 3.384883 3.956433 3.464195 8 H 2.176292 1.085180 2.151033 3.469101 3.970295 9 H 3.406899 2.154675 1.091169 2.204469 3.486951 10 H 2.147472 3.421309 3.856064 3.485054 2.190846 11 C 3.667255 4.214534 3.776962 2.490264 1.341951 12 H 4.584300 4.913184 4.230335 2.777651 2.138590 13 C 4.190558 3.660645 2.454980 1.340723 2.495378 14 H 4.839474 4.021933 2.717236 2.135555 3.493317 15 H 4.038384 4.868789 4.650806 3.489190 2.135753 16 H 4.892519 4.580837 3.464435 2.137188 2.785325 17 S 2.857215 3.149965 3.000086 3.060193 2.745454 18 O 3.950449 4.428518 4.117130 3.719292 3.109674 19 O 2.935047 2.519895 2.002475 2.513314 2.947215 6 7 8 9 10 6 C 0.000000 7 H 2.148067 0.000000 8 H 3.396045 2.482135 0.000000 9 H 3.846917 4.294742 2.508983 0.000000 10 H 1.090724 2.494862 4.304485 4.926963 0.000000 11 C 2.455987 4.537590 5.293960 4.663120 2.661145 12 H 3.463172 5.515943 5.981461 4.952987 3.740562 13 C 3.773017 5.272155 4.527267 2.678177 4.662723 14 H 4.645111 5.897728 4.703196 2.493281 5.606079 15 H 2.722848 4.724072 5.925765 5.605086 2.473202 16 H 4.229392 5.961834 5.507379 3.757150 4.952183 17 S 2.404040 3.528737 3.923965 3.671325 2.862253 18 O 3.070367 4.600893 5.289593 4.779888 3.165358 19 O 2.928783 3.756803 3.174273 2.369413 3.757595 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 C 2.969140 2.735971 0.000000 14 H 4.049521 3.763987 1.080487 0.000000 15 H 1.080151 1.801175 4.049267 5.129665 0.000000 16 H 2.737895 2.130142 1.081038 1.802966 3.764815 17 S 3.619431 4.347135 4.105945 4.743659 4.017032 18 O 3.462588 4.073585 4.524173 5.273662 3.650121 19 O 4.054865 4.599065 3.435407 3.794779 4.746360 16 17 18 19 16 H 0.000000 17 S 4.669650 0.000000 18 O 4.790617 1.421201 0.000000 19 O 4.243500 1.450569 2.631283 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 -0.127592 -1.313689 1.577896 2 6 0 0.523920 -2.043427 0.538732 3 6 0 1.032745 -1.346824 -0.532834 4 6 0 1.431193 0.076212 -0.388498 5 6 0 0.741451 0.830864 0.691322 6 6 0 -0.218709 0.053547 1.502837 7 1 0 -0.647220 -1.869406 2.358889 8 1 0 0.475518 -3.127526 0.537466 9 1 0 1.354077 -1.859214 -1.441048 10 1 0 -0.800519 0.617556 2.232954 11 6 0 0.976661 2.126503 0.949832 12 1 0 1.678936 2.729866 0.393863 13 6 0 2.369808 0.605724 -1.186091 14 1 0 2.862264 0.053469 -1.973463 15 1 0 0.475118 2.676468 1.732596 16 1 0 2.710692 1.628758 -1.109647 17 16 0 -1.628222 0.035921 -0.444563 18 8 0 -2.043831 1.388820 -0.573969 19 8 0 -0.760442 -0.808593 -1.243253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932759 1.0830437 0.9259710 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 348.6430517601 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000158 -0.000229 Ang= 0.04 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) = 0.816708696192E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0002 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 -0.000012831 0.000069084 -0.000017105 2 6 -0.000097225 0.000056747 -0.000133784 3 6 0.008058901 0.003763909 -0.004164393 4 6 0.000037204 -0.000086587 -0.000027200 5 6 0.000061042 -0.000049303 0.000071638 6 6 0.002971543 -0.000036879 -0.004429943 7 1 -0.000001381 -0.000002955 0.000006510 8 1 0.000007882 -0.000021913 -0.000005759 9 1 -0.000004785 0.000020522 0.000049257 10 1 -0.000017224 -0.000025707 -0.000034024 11 6 0.000020446 0.000009019 0.000046284 12 1 0.000004709 0.000010184 -0.000011613 13 6 0.000018667 -0.000042537 0.000009408 14 1 0.000008575 0.000006234 0.000004704 15 1 0.000003313 -0.000001322 -0.000016462 16 1 -0.000003190 0.000006559 -0.000006987 17 16 -0.003008995 -0.000007819 0.004449224 18 8 -0.000009983 0.000049465 -0.000025350 19 8 -0.008036667 -0.003716701 0.004235593 ------------------------------------------------------------------- Cartesian Forces: Max 0.008058901 RMS 0.002094998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009692990 RMS 0.001184766 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.33D-07 DEPred=-9.43D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 7.52D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00754 0.01025 0.01260 0.01405 0.01714 Eigenvalues --- 0.01793 0.02197 0.02698 0.02842 0.02884 Eigenvalues --- 0.02946 0.02997 0.03037 0.03291 0.04850 Eigenvalues --- 0.07833 0.10230 0.12531 0.15345 0.15611 Eigenvalues --- 0.15919 0.15997 0.16002 0.16012 0.16083 Eigenvalues --- 0.20058 0.21507 0.23153 0.24532 0.24822 Eigenvalues --- 0.25842 0.29499 0.30954 0.32449 0.32993 Eigenvalues --- 0.33470 0.35287 0.35618 0.35749 0.35880 Eigenvalues --- 0.35919 0.36004 0.36170 0.44963 0.50596 Eigenvalues --- 0.58428 0.58790 0.67790 0.891961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.07676076D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88889 0.07632 0.00844 0.02410 0.00224 Iteration 1 RMS(Cart)= 0.00050046 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69698 -0.00004 0.00008 -0.00020 -0.00013 2.69686 R2 2.59331 0.00007 0.00003 0.00002 0.00005 2.59336 R3 2.06040 -0.00001 -0.00003 0.00003 -0.00001 2.06039 R4 2.59960 0.00013 0.00006 0.00019 0.00024 2.59985 R5 2.05069 -0.00002 -0.00004 0.00000 -0.00005 2.05064 R6 2.80586 0.00010 0.00009 0.00010 0.00020 2.80606 R7 2.06201 0.00005 0.00003 0.00007 0.00010 2.06211 R8 3.78413 0.00969 0.00000 0.00000 0.00000 3.78413 R9 2.81008 -0.00007 -0.00001 -0.00012 -0.00013 2.80995 R10 2.53360 0.00003 0.00001 0.00002 0.00003 2.53363 R11 2.79315 0.00010 0.00009 0.00009 0.00018 2.79332 R12 2.53592 -0.00001 0.00000 -0.00002 -0.00002 2.53590 R13 2.06117 0.00004 0.00004 0.00006 0.00009 2.06126 R14 4.54298 0.00552 0.00000 0.00000 0.00000 4.54298 R15 2.04085 -0.00001 0.00001 -0.00003 -0.00002 2.04083 R16 2.04119 0.00001 0.00000 0.00002 0.00002 2.04121 R17 2.04182 0.00001 0.00001 0.00001 0.00002 2.04184 R18 2.04287 -0.00001 -0.00001 0.00000 -0.00001 2.04285 R19 2.68568 -0.00005 0.00003 -0.00008 -0.00006 2.68562 R20 2.74118 0.00004 0.00005 0.00003 0.00007 2.74125 A1 2.09428 -0.00001 -0.00002 0.00003 0.00001 2.09430 A2 2.06975 0.00000 -0.00008 0.00018 0.00009 2.06984 A3 2.11219 0.00000 0.00011 -0.00021 -0.00010 2.11209 A4 2.06815 -0.00006 0.00000 -0.00003 -0.00003 2.06812 A5 2.08437 0.00001 -0.00010 0.00021 0.00011 2.08448 A6 2.11936 0.00004 0.00011 -0.00015 -0.00004 2.11932 A7 2.10465 0.00006 -0.00003 0.00002 -0.00001 2.10464 A8 2.11704 -0.00001 0.00005 -0.00002 0.00003 2.11707 A9 1.65212 -0.00015 -0.00003 -0.00011 -0.00013 1.65199 A10 2.03973 -0.00004 -0.00003 0.00005 0.00002 2.03975 A11 1.58799 -0.00005 0.00005 0.00016 0.00021 1.58820 A12 1.66557 0.00015 0.00000 -0.00025 -0.00026 1.66532 A13 2.01806 -0.00002 0.00000 0.00000 0.00000 2.01806 A14 2.10430 0.00005 0.00005 0.00006 0.00010 2.10441 A15 2.16071 -0.00003 -0.00005 -0.00005 -0.00011 2.16060 A16 2.01874 -0.00002 0.00000 -0.00003 -0.00003 2.01871 A17 2.15144 -0.00004 0.00000 -0.00015 -0.00015 2.15129 A18 2.11279 0.00006 0.00000 0.00017 0.00017 2.11296 A19 2.10697 0.00004 -0.00003 0.00008 0.00004 2.10701 A20 2.11062 -0.00003 0.00000 -0.00013 -0.00013 2.11049 A21 2.02872 -0.00001 -0.00006 0.00007 0.00001 2.02873 A22 2.15821 0.00000 -0.00002 0.00001 -0.00001 2.15820 A23 2.15292 0.00000 0.00001 -0.00003 -0.00001 2.15291 A24 1.97202 0.00000 0.00001 0.00002 0.00003 1.97205 A25 2.15403 0.00001 0.00000 0.00004 0.00004 2.15407 A26 2.15609 -0.00001 -0.00001 -0.00004 -0.00005 2.15604 A27 1.97306 0.00000 0.00000 0.00000 0.00000 1.97307 A28 2.31723 0.00005 -0.00022 0.00047 0.00025 2.31748 A29 2.09077 -0.00046 0.00007 -0.00017 -0.00010 2.09067 D1 -0.01582 0.00001 0.00005 -0.00012 -0.00007 -0.01589 D2 -2.99882 0.00005 0.00002 -0.00029 -0.00028 -2.99910 D3 3.00058 -0.00001 0.00014 -0.00020 -0.00006 3.00052 D4 0.01758 0.00002 0.00011 -0.00037 -0.00026 0.01732 D5 -0.41016 -0.00003 -0.00016 0.00015 -0.00001 -0.41017 D6 3.03067 0.00000 0.00021 0.00007 0.00028 3.03095 D7 2.85972 0.00000 -0.00024 0.00020 -0.00004 2.85968 D8 0.01736 0.00002 0.00013 0.00013 0.00025 0.01762 D9 0.45043 0.00000 0.00005 0.00000 0.00004 0.45047 D10 -2.92080 0.00006 0.00001 0.00025 0.00026 -2.92053 D11 -1.18863 0.00014 0.00000 -0.00012 -0.00012 -1.18875 D12 -2.85308 -0.00004 0.00006 0.00021 0.00027 -2.85281 D13 0.05888 0.00002 0.00003 0.00046 0.00049 0.05937 D14 1.79104 0.00010 0.00002 0.00009 0.00011 1.79115 D15 -0.44584 0.00001 -0.00004 0.00008 0.00005 -0.44579 D16 2.67972 0.00004 -0.00013 0.00003 -0.00011 2.67962 D17 2.91555 -0.00006 -0.00001 -0.00015 -0.00017 2.91539 D18 -0.24207 -0.00003 -0.00011 -0.00021 -0.00032 -0.24239 D19 1.22969 -0.00019 -0.00004 0.00005 0.00001 1.22970 D20 -1.92793 -0.00016 -0.00013 -0.00001 -0.00014 -1.92807 D21 1.09562 0.00000 -0.00010 0.00010 0.00000 1.09562 D22 -1.01271 -0.00005 -0.00007 0.00007 0.00000 -1.01271 D23 -3.05663 -0.00001 -0.00005 0.00002 -0.00003 -3.05666 D24 0.03075 -0.00003 -0.00006 -0.00004 -0.00010 0.03065 D25 -3.13301 -0.00001 -0.00010 -0.00064 -0.00074 -3.13375 D26 -3.09423 -0.00006 0.00004 0.00002 0.00006 -3.09417 D27 0.02519 -0.00004 0.00000 -0.00058 -0.00058 0.02461 D28 0.02501 -0.00002 -0.00007 0.00013 0.00006 0.02507 D29 -3.11879 -0.00001 -0.00001 0.00027 0.00026 -3.11853 D30 -3.13397 0.00001 -0.00018 0.00007 -0.00011 -3.13408 D31 0.00541 0.00002 -0.00011 0.00020 0.00009 0.00550 D32 0.38566 0.00005 0.00016 -0.00007 0.00010 0.38575 D33 -3.04172 0.00002 -0.00017 -0.00003 -0.00021 -3.04193 D34 -2.73430 0.00002 0.00020 0.00053 0.00073 -2.73357 D35 0.12151 0.00000 -0.00014 0.00056 0.00042 0.12193 D36 0.00723 -0.00002 0.00004 -0.00009 -0.00005 0.00718 D37 3.13952 0.00000 0.00004 0.00065 0.00069 3.14021 D38 3.12549 0.00000 0.00000 -0.00072 -0.00073 3.12476 D39 -0.02540 0.00002 0.00000 0.00001 0.00002 -0.02539 D40 1.91113 0.00001 0.00021 -0.00008 0.00014 1.91127 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.211022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249567 1.051608 -1.803054 2 6 0 0.261157 2.039067 -0.908212 3 6 0 0.917284 1.620284 0.226197 4 6 0 1.589126 0.296641 0.265324 5 6 0 1.045277 -0.728345 -0.664558 6 6 0 -0.064701 -0.280981 -1.532188 7 1 0 -0.883130 1.374232 -2.629667 8 1 0 -0.002298 3.081136 -1.057362 9 1 0 1.145453 2.313344 1.037598 10 1 0 -0.534733 -1.048652 -2.148255 11 6 0 1.530418 -1.976655 -0.749185 12 1 0 2.348965 -2.342748 -0.147297 13 6 0 2.628291 0.083285 1.085195 14 1 0 3.014376 0.830525 1.763461 15 1 0 1.135730 -2.722758 -1.423207 16 1 0 3.165104 -0.853583 1.137547 17 16 0 -1.415711 -0.251737 0.456108 18 8 0 -1.551282 -1.625624 0.793423 19 8 0 -0.720084 0.853741 1.087208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427115 0.000000 3 C 2.408899 1.375779 0.000000 4 C 2.868615 2.485305 1.484902 0.000000 5 C 2.478110 2.886657 2.515132 1.486959 0.000000 6 C 1.372348 2.424490 2.769661 2.509947 1.478163 7 H 1.090311 2.171361 3.384966 3.956542 3.464281 8 H 2.176277 1.085154 2.151103 3.469228 3.970372 9 H 3.406958 2.154851 1.091221 2.204619 3.487011 10 H 2.147458 3.421280 3.856111 3.485104 2.190978 11 C 3.667338 4.214539 3.776940 2.490090 1.341939 12 H 4.584272 4.913069 4.230228 2.777406 2.138564 13 C 4.190669 3.660886 2.455156 1.340737 2.495258 14 H 4.839652 4.022267 2.717479 2.135600 3.493237 15 H 4.038462 4.868787 4.650836 3.489051 2.135746 16 H 4.892531 4.580990 3.464574 2.137170 2.785127 17 S 2.856994 3.149768 3.000032 3.060419 2.745818 18 O 3.950155 4.428369 4.117218 3.719697 3.110135 19 O 2.934987 2.519828 2.002475 2.513624 2.947572 6 7 8 9 10 6 C 0.000000 7 H 2.148027 0.000000 8 H 3.396054 2.482243 0.000000 9 H 3.846920 4.294871 2.509122 0.000000 10 H 1.090774 2.494695 4.304495 4.927037 0.000000 11 C 2.456177 4.537607 5.293906 4.663141 2.661472 12 H 3.463320 5.515845 5.981235 4.952939 3.740886 13 C 3.773008 5.272270 4.527434 2.678477 4.662746 14 H 4.645155 5.897945 4.703468 2.493692 5.606157 15 H 2.723084 4.724053 5.925718 5.605174 2.473615 16 H 4.229302 5.961817 5.507456 3.757446 4.952104 17 S 2.404040 3.528375 3.923820 3.671149 2.862500 18 O 3.070253 4.600338 5.289455 4.779902 3.165397 19 O 2.928882 3.756681 3.174222 2.369205 3.757881 11 12 13 14 15 11 C 0.000000 12 H 1.079959 0.000000 13 C 2.968776 2.735451 0.000000 14 H 4.049171 3.763433 1.080497 0.000000 15 H 1.080164 1.801192 4.048913 5.129326 0.000000 16 H 2.737379 2.129441 1.081032 1.802972 3.764257 17 S 3.620463 4.348472 4.106330 4.744063 4.018411 18 O 3.464064 4.075677 4.524857 5.274360 3.652011 19 O 4.055643 4.600066 3.435873 3.795267 4.747376 16 17 18 19 16 H 0.000000 17 S 4.670165 0.000000 18 O 4.791530 1.421170 0.000000 19 O 4.244075 1.450608 2.631434 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 -0.129229 -1.312726 1.578327 2 6 0 0.521126 -2.043800 0.539470 3 6 0 1.030810 -1.348283 -0.532559 4 6 0 1.431277 0.074358 -0.388848 5 6 0 0.742812 0.830353 0.690752 6 6 0 -0.218417 0.054631 1.502701 7 1 0 -0.649595 -1.867280 2.359651 8 1 0 0.471467 -3.127817 0.538718 9 1 0 1.351133 -1.861474 -1.440740 10 1 0 -0.799212 0.619696 2.232883 11 6 0 0.980593 2.125546 0.949083 12 1 0 1.684192 2.727375 0.393148 13 6 0 2.370594 0.602340 -1.186653 14 1 0 2.862299 0.049191 -1.973881 15 1 0 0.480481 2.676483 1.732097 16 1 0 2.712968 1.624883 -1.110397 17 16 0 -1.628419 0.037688 -0.444352 18 8 0 -2.042694 1.390939 -0.574014 19 8 0 -0.761860 -0.808260 -1.242921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933174 1.0828361 0.9258316 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 348.6343242869 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000098 0.000666 Ang= 0.08 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) = 0.816695587923E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0002 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 -0.000006612 0.000027212 -0.000023624 2 6 -0.000003706 0.000032122 -0.000016027 3 6 0.008011159 0.003739342 -0.004209263 4 6 0.000012700 0.000008301 0.000008004 5 6 0.000012359 -0.000014765 -0.000007296 6 6 0.002998046 -0.000078875 -0.004405059 7 1 -0.000000572 0.000004463 0.000004337 8 1 -0.000000806 -0.000015863 -0.000001130 9 1 -0.000000921 0.000001440 0.000014666 10 1 -0.000007757 -0.000016206 -0.000003109 11 6 0.000017425 0.000001989 -0.000011258 12 1 -0.000005438 -0.000001006 0.000005833 13 6 0.000006961 -0.000006704 0.000000653 14 1 0.000001656 0.000002781 0.000001099 15 1 -0.000007515 -0.000003617 0.000002150 16 1 -0.000004461 0.000000768 0.000001465 17 16 -0.002991165 0.000031407 0.004442141 18 8 -0.000003694 0.000034670 -0.000015110 19 8 -0.008027656 -0.003747459 0.004211528 ------------------------------------------------------------------- Cartesian Forces: Max 0.008027656 RMS 0.002090870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009673749 RMS 0.001181718 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.31D-07 DEPred=-1.21D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.04D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00736 0.01027 0.01265 0.01435 0.01771 Eigenvalues --- 0.01789 0.02193 0.02713 0.02863 0.02904 Eigenvalues --- 0.02948 0.03032 0.03150 0.03550 0.04808 Eigenvalues --- 0.07863 0.10155 0.12280 0.15051 0.15539 Eigenvalues --- 0.15872 0.15997 0.16002 0.16007 0.16030 Eigenvalues --- 0.19996 0.21218 0.23063 0.24441 0.24886 Eigenvalues --- 0.25669 0.29581 0.30642 0.32378 0.33020 Eigenvalues --- 0.33558 0.35453 0.35713 0.35777 0.35851 Eigenvalues --- 0.35893 0.36003 0.36709 0.43773 0.50544 Eigenvalues --- 0.58367 0.58865 0.67704 0.882171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.94285852D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03819 -0.03168 -0.01047 -0.00386 0.00782 Iteration 1 RMS(Cart)= 0.00013866 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69686 -0.00001 0.00000 -0.00001 -0.00002 2.69684 R2 2.59336 0.00004 0.00001 0.00007 0.00008 2.59344 R3 2.06039 0.00000 0.00000 0.00000 -0.00001 2.06038 R4 2.59985 0.00000 0.00000 0.00005 0.00005 2.59990 R5 2.05064 -0.00001 -0.00001 -0.00004 -0.00005 2.05059 R6 2.80606 0.00000 0.00002 0.00001 0.00003 2.80609 R7 2.06211 0.00001 0.00001 0.00003 0.00004 2.06214 R8 3.78413 0.00967 0.00000 0.00000 0.00000 3.78413 R9 2.80995 -0.00001 -0.00001 0.00003 0.00002 2.80997 R10 2.53363 0.00001 0.00000 0.00000 0.00001 2.53363 R11 2.79332 0.00000 0.00001 0.00002 0.00003 2.79335 R12 2.53590 0.00000 0.00000 0.00000 0.00000 2.53590 R13 2.06126 0.00002 0.00001 0.00004 0.00005 2.06132 R14 4.54298 0.00551 0.00000 0.00000 0.00000 4.54298 R15 2.04083 0.00000 0.00000 -0.00001 -0.00001 2.04082 R16 2.04121 0.00000 0.00000 0.00001 0.00001 2.04123 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.04285 0.00000 0.00000 -0.00001 -0.00001 2.04284 R19 2.68562 -0.00004 0.00000 -0.00007 -0.00007 2.68556 R20 2.74125 0.00001 0.00003 -0.00005 -0.00002 2.74123 A1 2.09430 -0.00001 0.00000 -0.00002 -0.00002 2.09427 A2 2.06984 0.00000 0.00000 0.00000 0.00000 2.06985 A3 2.11209 0.00001 0.00000 0.00000 0.00001 2.11209 A4 2.06812 -0.00004 0.00000 -0.00001 -0.00001 2.06811 A5 2.08448 0.00000 0.00001 -0.00001 0.00000 2.08448 A6 2.11932 0.00003 0.00001 -0.00001 0.00000 2.11932 A7 2.10464 0.00006 0.00000 -0.00001 -0.00001 2.10463 A8 2.11707 -0.00002 0.00001 0.00004 0.00004 2.11711 A9 1.65199 -0.00012 -0.00002 0.00000 -0.00002 1.65197 A10 2.03975 -0.00004 0.00000 -0.00002 -0.00003 2.03972 A11 1.58820 -0.00008 0.00003 0.00008 0.00011 1.58831 A12 1.66532 0.00015 -0.00002 -0.00010 -0.00012 1.66520 A13 2.01806 -0.00002 0.00000 0.00000 0.00000 2.01806 A14 2.10441 0.00001 0.00001 0.00001 0.00002 2.10442 A15 2.16060 0.00001 -0.00001 -0.00001 -0.00002 2.16058 A16 2.01871 -0.00002 -0.00001 -0.00002 -0.00003 2.01868 A17 2.15129 0.00001 0.00000 0.00000 0.00000 2.15129 A18 2.11296 0.00001 0.00001 0.00002 0.00003 2.11299 A19 2.10701 0.00002 0.00000 -0.00002 -0.00002 2.10699 A20 2.11049 -0.00001 0.00000 0.00004 0.00004 2.11052 A21 2.02873 -0.00002 0.00000 -0.00001 -0.00001 2.02872 A22 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A23 2.15291 0.00000 0.00000 -0.00002 -0.00002 2.15289 A24 1.97205 0.00000 0.00000 0.00001 0.00002 1.97206 A25 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A26 2.15604 0.00000 0.00000 -0.00001 -0.00002 2.15603 A27 1.97307 0.00000 0.00000 0.00001 0.00001 1.97307 A28 2.31748 0.00003 -0.00001 0.00023 0.00021 2.31769 A29 2.09067 -0.00045 0.00000 -0.00002 -0.00002 2.09065 D1 -0.01589 0.00002 0.00000 -0.00006 -0.00006 -0.01595 D2 -2.99910 0.00006 -0.00006 0.00011 0.00005 -2.99904 D3 3.00052 -0.00001 0.00004 -0.00023 -0.00018 3.00034 D4 0.01732 0.00003 -0.00001 -0.00006 -0.00007 0.01725 D5 -0.41017 -0.00004 -0.00004 -0.00011 -0.00015 -0.41032 D6 3.03095 -0.00002 -0.00001 -0.00013 -0.00014 3.03080 D7 2.85968 0.00000 -0.00008 0.00006 -0.00002 2.85966 D8 0.01762 0.00002 -0.00006 0.00004 -0.00002 0.01760 D9 0.45047 0.00000 0.00001 0.00011 0.00012 0.45059 D10 -2.92053 0.00006 0.00002 0.00013 0.00015 -2.92039 D11 -1.18875 0.00016 -0.00001 0.00002 0.00000 -1.18875 D12 -2.85281 -0.00005 0.00007 -0.00007 0.00000 -2.85281 D13 0.05937 0.00001 0.00008 -0.00005 0.00003 0.05940 D14 1.79115 0.00011 0.00005 -0.00016 -0.00011 1.79104 D15 -0.44579 0.00000 0.00001 0.00001 0.00002 -0.44577 D16 2.67962 0.00003 -0.00001 0.00004 0.00003 2.67965 D17 2.91539 -0.00006 0.00000 -0.00001 -0.00001 2.91537 D18 -0.24239 -0.00002 -0.00002 0.00002 0.00000 -0.24239 D19 1.22970 -0.00018 0.00001 0.00006 0.00006 1.22977 D20 -1.92807 -0.00015 -0.00001 0.00009 0.00008 -1.92799 D21 1.09562 0.00001 -0.00003 0.00012 0.00010 1.09572 D22 -1.01271 -0.00004 -0.00003 0.00012 0.00009 -1.01262 D23 -3.05666 0.00000 -0.00003 0.00014 0.00012 -3.05654 D24 0.03065 -0.00003 -0.00004 -0.00017 -0.00021 0.03045 D25 -3.13375 0.00000 -0.00004 -0.00006 -0.00009 -3.13385 D26 -3.09417 -0.00007 -0.00002 -0.00020 -0.00022 -3.09439 D27 0.02461 -0.00003 -0.00002 -0.00009 -0.00011 0.02450 D28 0.02507 -0.00002 -0.00001 -0.00002 -0.00003 0.02504 D29 -3.11853 -0.00002 0.00002 -0.00011 -0.00008 -3.11862 D30 -3.13408 0.00002 -0.00003 0.00002 -0.00002 -3.13410 D31 0.00550 0.00001 0.00000 -0.00007 -0.00007 0.00543 D32 0.38575 0.00004 0.00005 0.00022 0.00028 0.38603 D33 -3.04193 0.00003 0.00003 0.00025 0.00028 -3.04165 D34 -2.73357 0.00001 0.00005 0.00012 0.00017 -2.73340 D35 0.12193 -0.00001 0.00003 0.00015 0.00018 0.12211 D36 0.00718 -0.00001 -0.00001 0.00012 0.00011 0.00729 D37 3.14021 -0.00002 0.00001 -0.00024 -0.00022 3.13999 D38 3.12476 0.00002 -0.00001 0.00023 0.00023 3.12499 D39 -0.02539 0.00001 0.00001 -0.00012 -0.00011 -0.02549 D40 1.91127 0.00000 0.00008 -0.00011 -0.00003 1.91124 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.692473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3723 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3758 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4849 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,19) 2.0025 -DE/DX = 0.0097 ! ! R9 R(4,5) 1.487 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3407 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4782 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3419 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0908 -DE/DX = 0.0 ! ! R14 R(6,17) 2.404 -DE/DX = 0.0055 ! ! R15 R(11,12) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0802 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0805 -DE/DX = 0.0 ! ! R18 R(13,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4212 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4506 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5934 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0137 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4945 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4318 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.587 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 121.2993 -DE/DX = 0.0 ! ! A9 A(2,3,19) 94.6519 -DE/DX = -0.0001 ! ! A10 A(4,3,9) 116.869 -DE/DX = 0.0 ! ! A11 A(4,3,19) 90.9969 -DE/DX = -0.0001 ! ! A12 A(9,3,19) 95.4156 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 115.6263 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.5735 -DE/DX = 0.0 ! ! A15 A(5,4,13) 123.7932 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.6636 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.2596 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.0636 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7229 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.9221 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.2379 -DE/DX = 0.0 ! ! A22 A(5,11,12) 123.6558 -DE/DX = 0.0 ! ! A23 A(5,11,15) 123.3526 -DE/DX = 0.0 ! ! A24 A(12,11,15) 112.99 -DE/DX = 0.0 ! ! A25 A(4,13,14) 123.4193 -DE/DX = 0.0 ! ! A26 A(4,13,16) 123.5322 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.0484 -DE/DX = 0.0 ! ! A28 A(18,17,19) 132.7818 -DE/DX = 0.0 ! ! A29 A(3,19,17) 119.7863 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -0.9106 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.8357 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) 171.9173 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.9922 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -23.501 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 173.6605 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 163.8478 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 1.0093 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 25.8101 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -167.3343 -DE/DX = 0.0001 ! ! D11 D(1,2,3,19) -68.1105 -DE/DX = 0.0002 ! ! D12 D(8,2,3,4) -163.4542 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) 3.4015 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 102.6253 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -25.5421 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 153.5308 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 167.0393 -DE/DX = -0.0001 ! ! D18 D(9,3,4,13) -13.8878 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 70.4568 -DE/DX = -0.0002 ! ! D20 D(19,3,4,13) -110.4703 -DE/DX = -0.0001 ! ! D21 D(2,3,19,17) 62.7744 -DE/DX = 0.0 ! ! D22 D(4,3,19,17) -58.0241 -DE/DX = 0.0 ! ! D23 D(9,3,19,17) -175.1339 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.7564 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -179.5507 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -177.2831 -DE/DX = -0.0001 ! ! D27 D(13,4,5,11) 1.4098 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 1.4362 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) -178.6788 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -179.5697 -DE/DX = 0.0 ! ! D31 D(5,4,13,16) 0.3154 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 22.102 -DE/DX = 0.0 ! ! D33 D(4,5,6,10) -174.2898 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -156.622 -DE/DX = 0.0 ! ! D35 D(11,5,6,10) 6.9862 -DE/DX = 0.0 ! ! D36 D(4,5,11,12) 0.4112 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) 179.9208 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) 179.0358 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) -1.4546 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) 109.5077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249567 1.051608 -1.803054 2 6 0 0.261157 2.039067 -0.908212 3 6 0 0.917284 1.620284 0.226197 4 6 0 1.589126 0.296641 0.265324 5 6 0 1.045277 -0.728345 -0.664558 6 6 0 -0.064701 -0.280981 -1.532188 7 1 0 -0.883130 1.374232 -2.629667 8 1 0 -0.002298 3.081136 -1.057362 9 1 0 1.145453 2.313344 1.037598 10 1 0 -0.534733 -1.048652 -2.148255 11 6 0 1.530418 -1.976655 -0.749185 12 1 0 2.348965 -2.342748 -0.147297 13 6 0 2.628291 0.083285 1.085195 14 1 0 3.014376 0.830525 1.763461 15 1 0 1.135730 -2.722758 -1.423207 16 1 0 3.165104 -0.853583 1.137547 17 16 0 -1.415711 -0.251737 0.456108 18 8 0 -1.551282 -1.625624 0.793423 19 8 0 -0.720084 0.853741 1.087208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427115 0.000000 3 C 2.408899 1.375779 0.000000 4 C 2.868615 2.485305 1.484902 0.000000 5 C 2.478110 2.886657 2.515132 1.486959 0.000000 6 C 1.372348 2.424490 2.769661 2.509947 1.478163 7 H 1.090311 2.171361 3.384966 3.956542 3.464281 8 H 2.176277 1.085154 2.151103 3.469228 3.970372 9 H 3.406958 2.154851 1.091221 2.204619 3.487011 10 H 2.147458 3.421280 3.856111 3.485104 2.190978 11 C 3.667338 4.214539 3.776940 2.490090 1.341939 12 H 4.584272 4.913069 4.230228 2.777406 2.138564 13 C 4.190669 3.660886 2.455156 1.340737 2.495258 14 H 4.839652 4.022267 2.717479 2.135600 3.493237 15 H 4.038462 4.868787 4.650836 3.489051 2.135746 16 H 4.892531 4.580990 3.464574 2.137170 2.785127 17 S 2.856994 3.149768 3.000032 3.060419 2.745818 18 O 3.950155 4.428369 4.117218 3.719697 3.110135 19 O 2.934987 2.519828 2.002475 2.513624 2.947572 6 7 8 9 10 6 C 0.000000 7 H 2.148027 0.000000 8 H 3.396054 2.482243 0.000000 9 H 3.846920 4.294871 2.509122 0.000000 10 H 1.090774 2.494695 4.304495 4.927037 0.000000 11 C 2.456177 4.537607 5.293906 4.663141 2.661472 12 H 3.463320 5.515845 5.981235 4.952939 3.740886 13 C 3.773008 5.272270 4.527434 2.678477 4.662746 14 H 4.645155 5.897945 4.703468 2.493692 5.606157 15 H 2.723084 4.724053 5.925718 5.605174 2.473615 16 H 4.229302 5.961817 5.507456 3.757446 4.952104 17 S 2.404040 3.528375 3.923820 3.671149 2.862500 18 O 3.070253 4.600338 5.289455 4.779902 3.165397 19 O 2.928882 3.756681 3.174222 2.369205 3.757881 11 12 13 14 15 11 C 0.000000 12 H 1.079959 0.000000 13 C 2.968776 2.735451 0.000000 14 H 4.049171 3.763433 1.080497 0.000000 15 H 1.080164 1.801192 4.048913 5.129326 0.000000 16 H 2.737379 2.129441 1.081032 1.802972 3.764257 17 S 3.620463 4.348472 4.106330 4.744063 4.018411 18 O 3.464064 4.075677 4.524857 5.274360 3.652011 19 O 4.055643 4.600066 3.435873 3.795267 4.747376 16 17 18 19 16 H 0.000000 17 S 4.670165 0.000000 18 O 4.791530 1.421170 0.000000 19 O 4.244075 1.450608 2.631434 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 -0.129229 -1.312726 1.578327 2 6 0 0.521126 -2.043800 0.539470 3 6 0 1.030810 -1.348283 -0.532559 4 6 0 1.431277 0.074358 -0.388848 5 6 0 0.742812 0.830353 0.690752 6 6 0 -0.218417 0.054631 1.502701 7 1 0 -0.649595 -1.867280 2.359651 8 1 0 0.471467 -3.127817 0.538718 9 1 0 1.351133 -1.861474 -1.440740 10 1 0 -0.799212 0.619696 2.232883 11 6 0 0.980593 2.125546 0.949083 12 1 0 1.684192 2.727375 0.393148 13 6 0 2.370594 0.602340 -1.186653 14 1 0 2.862299 0.049191 -1.973881 15 1 0 0.480481 2.676483 1.732097 16 1 0 2.712968 1.624883 -1.110397 17 16 0 -1.628419 0.037688 -0.444352 18 8 0 -2.042694 1.390939 -0.574014 19 8 0 -0.761860 -0.808260 -1.242921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933174 1.0828361 0.9258316 ********************************************************************** 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 -- -1.17244 -1.10826 -1.07914 -1.01401 -0.99033 Alpha occ. eigenvalues -- -0.90039 -0.84478 -0.77024 -0.74369 -0.71716 Alpha occ. eigenvalues -- -0.63213 -0.60624 -0.59832 -0.58301 -0.54454 Alpha occ. eigenvalues -- -0.53886 -0.52590 -0.52174 -0.50941 -0.48976 Alpha occ. eigenvalues -- -0.47356 -0.45274 -0.44175 -0.43360 -0.42681 Alpha occ. eigenvalues -- -0.40165 -0.37261 -0.34752 -0.31085 Alpha virt. eigenvalues -- -0.03030 -0.01358 0.02232 0.02994 0.04390 Alpha virt. eigenvalues -- 0.08698 0.10552 0.13671 0.13895 0.15285 Alpha virt. eigenvalues -- 0.16623 0.17859 0.19106 0.19719 0.20818 Alpha virt. eigenvalues -- 0.21260 0.21367 0.21605 0.22010 0.22412 Alpha virt. eigenvalues -- 0.22731 0.22814 0.23826 0.28602 0.29547 Alpha virt. eigenvalues -- 0.30025 0.30822 0.33672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028678 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.308899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.929338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.943863 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.308658 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 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854720 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834670 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351543 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840685 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 4.330478 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842716 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840070 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837315 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602996 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 6.605106 Mulliken charges: 1 1 C -0.028678 2 C -0.308899 3 C 0.070662 4 C -0.001927 5 C 0.056137 6 C -0.308658 7 H 0.138117 8 H 0.163140 9 H 0.145280 10 H 0.165330 11 C -0.351543 12 H 0.159315 13 C -0.330478 14 H 0.157284 15 H 0.160405 16 H 0.159930 17 S 1.162685 18 O -0.602996 19 O -0.605106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109439 2 C -0.145758 3 C 0.215942 4 C -0.001927 5 C 0.056137 6 C -0.143327 11 C -0.031823 13 C -0.013264 17 S 1.162685 18 O -0.602996 19 O -0.605106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5267 Y= -0.8999 Z= 1.4625 Tot= 1.7961 N-N= 3.486343242869D+02 E-N=-6.256047779711D+02 KE=-3.454473895983D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.249567349,1.0516081698,-1.8030536 859|C,0.2611565213,2.0390674339,-0.9082122823|C,0.9172844248,1.6202842 787,0.2261969843|C,1.5891256082,0.296640554,0.2653237343|C,1.045277495 ,-0.7283454296,-0.6645584831|C,-0.0647007804,-0.2809809365,-1.53218775 39|H,-0.8831304457,1.3742320654,-2.6296674408|H,-0.0022983106,3.081135 5512,-1.0573619009|H,1.1454531143,2.3133436568,1.037597819|H,-0.534732 7941,-1.0486517861,-2.1482549623|C,1.5304180847,-1.976654985,-0.749185 1969|H,2.3489647624,-2.3427480062,-0.1472968002|C,2.6282913593,0.08328 47275,1.0851952505|H,3.0143757572,0.8305249597,1.763461413|H,1.1357300 499,-2.7227583676,-1.4232070269|H,3.165103575,-0.8535831745,1.13754694 5|S,-1.4157114518,-0.2517368334,0.4561082868|O,-1.5512819366,-1.625623 6492,0.7934226879|O,-0.7200843437,0.8537407412,1.0872075223||Version=E M64W-G09RevD.01|State=1-A|HF=0.008167|RMSD=7.810e-009|RMSF=2.091e-003| Dipole=0.1228196,0.2991166,-0.6283133|PG=C01 [X(C8H8O2S1)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:09:37 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\Freeze Non aromatic Xylylene Exo Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.249567349,1.0516081698,-1.8030536859 C,0,0.2611565213,2.0390674339,-0.9082122823 C,0,0.9172844248,1.6202842787,0.2261969843 C,0,1.5891256082,0.296640554,0.2653237343 C,0,1.045277495,-0.7283454296,-0.6645584831 C,0,-0.0647007804,-0.2809809365,-1.5321877539 H,0,-0.8831304457,1.3742320654,-2.6296674408 H,0,-0.0022983106,3.0811355512,-1.0573619009 H,0,1.1454531143,2.3133436568,1.037597819 H,0,-0.5347327941,-1.0486517861,-2.1482549623 C,0,1.5304180847,-1.976654985,-0.7491851969 H,0,2.3489647624,-2.3427480062,-0.1472968002 C,0,2.6282913593,0.0832847275,1.0851952505 H,0,3.0143757572,0.8305249597,1.763461413 H,0,1.1357300499,-2.7227583676,-1.4232070269 H,0,3.165103575,-0.8535831745,1.137546945 S,0,-1.4157114518,-0.2517368334,0.4561082868 O,0,-1.5512819366,-1.6256236492,0.7934226879 O,0,-0.7200843437,0.8537407412,1.0872075223 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3723 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3758 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4849 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.0025 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3407 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4782 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3419 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0908 calculate D2E/DX2 analytically ! ! R14 R(6,17) 2.404 frozen, calculate D2E/DX2 analyt! ! R15 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4212 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4506 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5934 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0137 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4945 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.4318 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4281 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.587 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2993 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 94.6519 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 116.869 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 90.9969 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 95.4156 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6263 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.5735 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 123.7932 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.6636 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.2596 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.0636 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.7229 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.9221 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 116.2379 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 123.6558 calculate D2E/DX2 analytically ! ! A23 A(5,11,15) 123.3526 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 112.99 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 123.4193 calculate D2E/DX2 analytically ! ! A26 A(4,13,16) 123.5322 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.0484 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.7818 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 119.7863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.8357 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.9173 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.9922 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.501 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 173.6605 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 163.8478 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 1.0093 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 25.8101 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -167.3343 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -68.1105 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -163.4542 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 3.4015 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,19) 102.6253 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -25.5421 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 153.5308 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 167.0393 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) -13.8878 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 70.4568 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,13) -110.4703 calculate D2E/DX2 analytically ! ! D21 D(2,3,19,17) 62.7744 calculate D2E/DX2 analytically ! ! D22 D(4,3,19,17) -58.0241 calculate D2E/DX2 analytically ! ! D23 D(9,3,19,17) -175.1339 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.7564 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -179.5507 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,6) -177.2831 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,11) 1.4098 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 1.4362 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) -178.6788 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) -179.5697 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,16) 0.3154 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 22.102 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,10) -174.2898 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -156.622 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,10) 6.9862 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,12) 0.4112 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) 179.9208 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) 179.0358 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) -1.4546 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) 109.5077 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 -0.249567 1.051608 -1.803054 2 6 0 0.261157 2.039067 -0.908212 3 6 0 0.917284 1.620284 0.226197 4 6 0 1.589126 0.296641 0.265324 5 6 0 1.045277 -0.728345 -0.664558 6 6 0 -0.064701 -0.280981 -1.532188 7 1 0 -0.883130 1.374232 -2.629667 8 1 0 -0.002298 3.081136 -1.057362 9 1 0 1.145453 2.313344 1.037598 10 1 0 -0.534733 -1.048652 -2.148255 11 6 0 1.530418 -1.976655 -0.749185 12 1 0 2.348965 -2.342748 -0.147297 13 6 0 2.628291 0.083285 1.085195 14 1 0 3.014376 0.830525 1.763461 15 1 0 1.135730 -2.722758 -1.423207 16 1 0 3.165104 -0.853583 1.137547 17 16 0 -1.415711 -0.251737 0.456108 18 8 0 -1.551282 -1.625624 0.793423 19 8 0 -0.720084 0.853741 1.087208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427115 0.000000 3 C 2.408899 1.375779 0.000000 4 C 2.868615 2.485305 1.484902 0.000000 5 C 2.478110 2.886657 2.515132 1.486959 0.000000 6 C 1.372348 2.424490 2.769661 2.509947 1.478163 7 H 1.090311 2.171361 3.384966 3.956542 3.464281 8 H 2.176277 1.085154 2.151103 3.469228 3.970372 9 H 3.406958 2.154851 1.091221 2.204619 3.487011 10 H 2.147458 3.421280 3.856111 3.485104 2.190978 11 C 3.667338 4.214539 3.776940 2.490090 1.341939 12 H 4.584272 4.913069 4.230228 2.777406 2.138564 13 C 4.190669 3.660886 2.455156 1.340737 2.495258 14 H 4.839652 4.022267 2.717479 2.135600 3.493237 15 H 4.038462 4.868787 4.650836 3.489051 2.135746 16 H 4.892531 4.580990 3.464574 2.137170 2.785127 17 S 2.856994 3.149768 3.000032 3.060419 2.745818 18 O 3.950155 4.428369 4.117218 3.719697 3.110135 19 O 2.934987 2.519828 2.002475 2.513624 2.947572 6 7 8 9 10 6 C 0.000000 7 H 2.148027 0.000000 8 H 3.396054 2.482243 0.000000 9 H 3.846920 4.294871 2.509122 0.000000 10 H 1.090774 2.494695 4.304495 4.927037 0.000000 11 C 2.456177 4.537607 5.293906 4.663141 2.661472 12 H 3.463320 5.515845 5.981235 4.952939 3.740886 13 C 3.773008 5.272270 4.527434 2.678477 4.662746 14 H 4.645155 5.897945 4.703468 2.493692 5.606157 15 H 2.723084 4.724053 5.925718 5.605174 2.473615 16 H 4.229302 5.961817 5.507456 3.757446 4.952104 17 S 2.404040 3.528375 3.923820 3.671149 2.862500 18 O 3.070253 4.600338 5.289455 4.779902 3.165397 19 O 2.928882 3.756681 3.174222 2.369205 3.757881 11 12 13 14 15 11 C 0.000000 12 H 1.079959 0.000000 13 C 2.968776 2.735451 0.000000 14 H 4.049171 3.763433 1.080497 0.000000 15 H 1.080164 1.801192 4.048913 5.129326 0.000000 16 H 2.737379 2.129441 1.081032 1.802972 3.764257 17 S 3.620463 4.348472 4.106330 4.744063 4.018411 18 O 3.464064 4.075677 4.524857 5.274360 3.652011 19 O 4.055643 4.600066 3.435873 3.795267 4.747376 16 17 18 19 16 H 0.000000 17 S 4.670165 0.000000 18 O 4.791530 1.421170 0.000000 19 O 4.244075 1.450608 2.631434 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 -0.129229 -1.312726 1.578327 2 6 0 0.521126 -2.043800 0.539470 3 6 0 1.030810 -1.348283 -0.532559 4 6 0 1.431277 0.074358 -0.388848 5 6 0 0.742812 0.830353 0.690752 6 6 0 -0.218417 0.054631 1.502701 7 1 0 -0.649595 -1.867280 2.359651 8 1 0 0.471467 -3.127817 0.538718 9 1 0 1.351133 -1.861474 -1.440740 10 1 0 -0.799212 0.619696 2.232883 11 6 0 0.980593 2.125546 0.949083 12 1 0 1.684192 2.727375 0.393148 13 6 0 2.370594 0.602340 -1.186653 14 1 0 2.862299 0.049191 -1.973881 15 1 0 0.480481 2.676483 1.732097 16 1 0 2.712968 1.624883 -1.110397 17 16 0 -1.628419 0.037688 -0.444352 18 8 0 -2.042694 1.390939 -0.574014 19 8 0 -0.761860 -0.808260 -1.242921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933174 1.0828361 0.9258316 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 348.6343242869 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\Freeze Non aromatic Xylylene Exo Optimisation.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) = 0.816695587662E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0002 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=2.96D-01 Max=3.12D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.19D-02 Max=1.14D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.47D-02 Max=2.70D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.07D-03 Max=1.95D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.31D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.80D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.60D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.12D-05 Max=1.15D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=2.91D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=6.50D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.08D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.91D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.55D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 102.31 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 -- -1.17244 -1.10826 -1.07914 -1.01401 -0.99033 Alpha occ. eigenvalues -- -0.90039 -0.84478 -0.77024 -0.74369 -0.71716 Alpha occ. eigenvalues -- -0.63213 -0.60624 -0.59832 -0.58301 -0.54454 Alpha occ. eigenvalues -- -0.53886 -0.52590 -0.52174 -0.50941 -0.48976 Alpha occ. eigenvalues -- -0.47356 -0.45274 -0.44175 -0.43360 -0.42681 Alpha occ. eigenvalues -- -0.40165 -0.37261 -0.34752 -0.31085 Alpha virt. eigenvalues -- -0.03030 -0.01358 0.02232 0.02994 0.04390 Alpha virt. eigenvalues -- 0.08698 0.10552 0.13671 0.13895 0.15285 Alpha virt. eigenvalues -- 0.16623 0.17859 0.19106 0.19719 0.20818 Alpha virt. eigenvalues -- 0.21260 0.21367 0.21605 0.22010 0.22412 Alpha virt. eigenvalues -- 0.22731 0.22814 0.23826 0.28602 0.29547 Alpha virt. eigenvalues -- 0.30025 0.30822 0.33672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028678 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.308899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.929338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.943863 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.308658 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 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854720 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834670 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351543 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840685 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 4.330478 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842716 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840070 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837315 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602996 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 6.605106 Mulliken charges: 1 1 C -0.028678 2 C -0.308899 3 C 0.070662 4 C -0.001927 5 C 0.056137 6 C -0.308658 7 H 0.138117 8 H 0.163140 9 H 0.145280 10 H 0.165330 11 C -0.351543 12 H 0.159315 13 C -0.330478 14 H 0.157284 15 H 0.160405 16 H 0.159930 17 S 1.162685 18 O -0.602996 19 O -0.605106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109439 2 C -0.145758 3 C 0.215942 4 C -0.001927 5 C 0.056137 6 C -0.143327 11 C -0.031823 13 C -0.013264 17 S 1.162685 18 O -0.602996 19 O -0.605106 APT charges: 1 1 C 0.228763 2 C -0.672838 3 C 0.231725 4 C -0.001913 5 C 0.094643 6 C -0.514038 7 H 0.158945 8 H 0.210206 9 H 0.152815 10 H 0.181195 11 C -0.430141 12 H 0.160153 13 C -0.400679 14 H 0.214926 15 H 0.214249 16 H 0.162732 17 S 1.189715 18 O -0.655691 19 O -0.524771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387708 2 C -0.462632 3 C 0.384541 4 C -0.001913 5 C 0.094643 6 C -0.332843 11 C -0.055739 13 C -0.023021 17 S 1.189715 18 O -0.655691 19 O -0.524771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5267 Y= -0.8999 Z= 1.4625 Tot= 1.7961 N-N= 3.486343242869D+02 E-N=-6.256047779657D+02 KE=-3.454473895745D+01 Exact polarizability: 88.149 -10.518 130.120 -25.444 5.326 88.674 Approx polarizability: 66.213 -17.538 121.738 -23.132 5.086 71.291 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 --- -286.2796 -32.9567 -30.6624 -10.3874 0.0068 0.0076 Low frequencies --- 0.0301 48.5514 88.0803 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.8586638 13.8163618 46.8275071 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 -- -286.2790 48.0538 87.9307 Red. masses -- 7.9371 4.1486 6.5336 Frc consts -- 0.3833 0.0056 0.0298 IR Inten -- 18.3862 0.2846 1.9345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.05 -0.04 0.01 0.03 -0.09 0.11 -0.02 2 6 0.05 -0.03 -0.02 0.03 0.01 0.06 -0.06 0.06 0.04 3 6 0.40 -0.13 0.22 0.02 0.00 0.06 0.01 0.01 0.04 4 6 0.06 -0.05 0.05 -0.08 0.04 -0.02 0.05 0.00 0.00 5 6 0.05 -0.03 0.03 0.01 0.00 0.07 0.10 0.03 0.01 6 6 0.24 -0.03 0.26 -0.05 0.01 0.01 -0.04 0.11 -0.07 7 1 -0.16 -0.05 -0.10 -0.07 0.01 0.00 -0.17 0.16 -0.04 8 1 -0.20 -0.02 -0.05 0.08 0.01 0.09 -0.09 0.06 0.08 9 1 0.41 -0.10 0.21 0.07 -0.02 0.08 0.03 -0.04 0.07 10 1 0.21 0.01 0.20 -0.08 0.01 -0.02 -0.06 0.17 -0.14 11 6 -0.02 0.00 -0.03 0.15 -0.06 0.21 0.32 -0.03 0.13 12 1 -0.09 0.02 -0.11 0.22 -0.08 0.28 0.46 -0.11 0.23 13 6 -0.03 0.03 -0.02 -0.26 0.12 -0.18 0.04 -0.04 -0.04 14 1 0.02 0.03 0.01 -0.33 0.15 -0.25 0.01 -0.07 -0.04 15 1 0.01 0.00 -0.02 0.22 -0.09 0.28 0.37 -0.01 0.16 16 1 -0.17 0.08 -0.12 -0.37 0.16 -0.27 0.06 -0.05 -0.08 17 16 -0.09 0.03 -0.12 0.02 -0.01 -0.04 -0.02 -0.07 -0.05 18 8 -0.07 0.03 0.01 0.14 0.02 -0.14 -0.37 -0.17 0.11 19 8 -0.31 0.08 -0.17 -0.01 -0.10 0.02 0.12 0.12 -0.10 4 5 6 A A A Frequencies -- 129.5878 150.5273 204.1427 Red. masses -- 7.1867 10.6509 5.2931 Frc consts -- 0.0711 0.1422 0.1300 IR Inten -- 3.9688 0.7322 7.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.05 -0.13 0.14 -0.10 -0.07 -0.03 -0.11 2 6 0.06 0.05 -0.10 -0.05 0.12 -0.04 0.19 -0.04 0.06 3 6 -0.02 0.09 -0.11 0.04 0.08 -0.01 0.25 -0.08 0.08 4 6 0.04 0.06 -0.02 0.02 0.08 -0.02 0.10 -0.04 -0.03 5 6 0.07 0.03 0.02 0.00 0.10 -0.05 -0.04 -0.05 -0.11 6 6 0.07 0.01 0.00 -0.08 0.14 -0.11 -0.20 -0.03 -0.26 7 1 0.14 -0.03 -0.05 -0.22 0.16 -0.15 -0.16 -0.01 -0.16 8 1 0.06 0.05 -0.14 -0.08 0.12 -0.03 0.31 -0.05 0.15 9 1 -0.10 0.14 -0.17 0.07 0.07 0.01 0.31 -0.11 0.12 10 1 0.09 -0.02 0.03 -0.14 0.18 -0.18 -0.31 -0.01 -0.35 11 6 0.17 -0.01 0.14 0.12 0.07 0.03 -0.01 -0.08 -0.01 12 1 0.20 -0.01 0.18 0.21 0.03 0.10 0.13 -0.10 0.15 13 6 0.21 0.02 0.15 0.14 0.04 0.09 0.05 0.01 -0.05 14 1 0.24 0.03 0.16 0.20 0.02 0.14 0.15 0.01 0.01 15 1 0.23 -0.05 0.21 0.11 0.08 0.02 -0.12 -0.08 -0.08 16 1 0.32 -0.03 0.29 0.18 0.02 0.13 -0.10 0.07 -0.15 17 16 -0.14 0.00 0.07 -0.16 -0.22 -0.04 -0.08 0.07 0.06 18 8 -0.10 -0.02 -0.34 0.41 0.00 0.34 -0.04 0.09 0.04 19 8 -0.23 -0.17 0.15 -0.17 -0.17 -0.11 -0.01 0.03 0.18 7 8 9 A A A Frequencies -- 239.9766 271.1852 308.9545 Red. masses -- 4.3569 15.6828 12.2090 Frc consts -- 0.1478 0.6795 0.6866 IR Inten -- 7.2521 30.1763 92.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.01 0.15 -0.13 0.03 -0.09 0.02 0.06 0.04 2 6 0.21 0.01 0.14 -0.04 0.03 -0.04 0.05 0.04 0.04 3 6 -0.09 -0.01 -0.02 0.03 -0.01 -0.02 0.07 -0.05 0.04 4 6 -0.11 0.00 -0.05 -0.05 0.02 -0.03 -0.09 0.00 -0.07 5 6 -0.10 0.00 -0.05 -0.04 0.04 -0.03 -0.14 0.03 -0.12 6 6 -0.05 -0.02 -0.02 -0.06 0.04 -0.06 -0.17 0.04 -0.12 7 1 0.44 0.00 0.28 -0.24 0.03 -0.17 0.14 0.07 0.12 8 1 0.41 0.00 0.27 -0.06 0.02 -0.03 0.08 0.04 0.14 9 1 -0.21 -0.02 -0.06 0.14 -0.02 0.03 0.05 -0.07 0.05 10 1 -0.15 -0.04 -0.09 -0.11 0.04 -0.09 -0.21 0.06 -0.16 11 6 0.02 -0.05 0.09 -0.01 0.02 0.01 -0.04 -0.04 0.11 12 1 0.05 -0.05 0.15 0.01 0.03 0.04 0.06 0.00 0.27 13 6 0.03 -0.10 0.05 0.02 0.08 0.08 0.04 -0.09 0.02 14 1 0.07 -0.15 0.12 0.12 0.13 0.11 0.15 -0.18 0.16 15 1 0.08 -0.11 0.17 0.00 0.00 0.03 -0.06 -0.13 0.17 16 1 0.12 -0.13 0.08 -0.01 0.08 0.17 0.01 -0.07 -0.06 17 16 -0.04 0.05 -0.14 0.40 0.19 -0.07 0.18 -0.05 0.32 18 8 -0.02 0.07 0.09 -0.24 -0.03 0.25 0.07 -0.10 -0.18 19 8 -0.05 0.00 -0.08 -0.33 -0.54 0.03 -0.25 0.21 -0.46 10 11 12 A A A Frequencies -- 329.9957 397.7046 422.4928 Red. masses -- 2.5722 2.4988 2.8449 Frc consts -- 0.1650 0.2329 0.2992 IR Inten -- 1.0649 0.6611 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.08 -0.06 -0.12 0.05 0.00 0.03 2 6 -0.01 0.02 -0.02 0.17 -0.02 0.01 0.04 0.00 0.04 3 6 0.01 0.05 0.01 -0.01 0.06 -0.01 -0.08 0.03 -0.01 4 6 0.05 0.05 0.01 -0.10 0.06 0.07 0.17 -0.06 0.15 5 6 0.06 0.05 0.01 -0.02 0.05 0.13 0.18 -0.06 0.14 6 6 0.05 0.01 -0.02 -0.02 -0.04 0.05 -0.06 0.00 -0.09 7 1 -0.07 0.02 -0.06 -0.30 -0.13 -0.31 0.07 0.02 0.06 8 1 -0.03 0.02 -0.05 0.44 -0.03 0.09 0.05 0.00 0.03 9 1 0.02 0.05 0.01 0.03 0.12 -0.04 -0.24 0.07 -0.10 10 1 0.04 0.01 -0.01 -0.07 -0.11 0.06 -0.20 0.01 -0.21 11 6 -0.16 0.06 0.18 0.07 0.08 -0.08 -0.03 0.02 -0.05 12 1 -0.23 0.26 0.33 0.04 -0.07 -0.30 0.15 -0.05 0.11 13 6 0.05 -0.19 -0.15 -0.05 -0.12 0.02 -0.04 0.04 -0.03 14 1 -0.13 -0.40 -0.12 -0.22 -0.27 0.00 -0.36 0.20 -0.34 15 1 -0.33 -0.14 0.22 0.25 0.25 -0.09 -0.39 0.16 -0.38 16 1 0.24 -0.24 -0.36 0.18 -0.20 -0.06 0.09 -0.01 0.13 17 16 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 19 8 0.00 -0.03 0.02 -0.01 0.01 -0.03 -0.09 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.1167 481.0898 548.9345 Red. masses -- 2.5247 4.2515 3.4299 Frc consts -- 0.2987 0.5798 0.6089 IR Inten -- 6.3669 0.8748 0.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.01 -0.05 -0.07 0.16 -0.04 -0.17 0.07 2 6 -0.09 -0.07 -0.12 -0.04 0.19 -0.02 -0.05 -0.14 0.10 3 6 0.09 0.00 0.03 0.05 0.20 0.02 -0.11 0.09 0.18 4 6 0.00 0.02 0.14 0.10 0.14 -0.03 0.06 0.10 -0.01 5 6 -0.10 0.10 0.02 -0.11 -0.15 0.04 0.05 0.07 -0.03 6 6 -0.07 -0.01 -0.06 -0.15 -0.08 0.13 0.08 -0.14 -0.15 7 1 0.42 -0.01 0.18 0.12 -0.20 0.16 -0.12 -0.03 0.11 8 1 -0.37 -0.06 -0.28 -0.09 0.19 -0.22 0.00 -0.14 -0.08 9 1 0.15 0.11 -0.01 0.06 0.13 0.05 -0.18 0.11 0.13 10 1 -0.11 -0.11 -0.01 -0.13 -0.03 0.09 0.02 -0.13 -0.19 11 6 0.07 0.08 -0.01 0.02 -0.17 -0.09 0.04 0.08 -0.02 12 1 0.30 -0.11 0.07 0.14 -0.38 -0.19 -0.22 0.18 -0.25 13 6 -0.07 -0.07 0.02 0.12 0.00 -0.14 0.07 0.07 -0.04 14 1 -0.03 -0.25 0.15 -0.01 -0.21 -0.09 0.33 -0.05 0.21 15 1 0.02 0.25 -0.16 0.11 0.04 -0.18 0.32 -0.01 0.22 16 1 -0.15 -0.03 -0.27 0.27 -0.05 -0.34 -0.19 0.18 -0.30 17 16 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.04 -0.01 -0.06 16 17 18 A A A Frequencies -- 595.9066 599.8243 715.8248 Red. masses -- 1.2098 1.3086 3.2416 Frc consts -- 0.2531 0.2774 0.9786 IR Inten -- 2.2708 8.8830 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.00 0.04 -0.03 -0.02 0.02 -0.07 2 6 0.02 -0.02 0.03 0.04 0.04 -0.01 0.05 -0.05 0.03 3 6 -0.05 0.02 0.02 -0.03 0.00 -0.07 -0.06 0.02 0.02 4 6 -0.01 0.02 -0.02 0.05 -0.05 0.05 0.23 -0.07 0.19 5 6 -0.04 0.02 -0.05 0.03 -0.04 0.04 -0.22 0.06 -0.19 6 6 0.06 -0.02 0.03 -0.02 0.04 0.04 0.02 0.03 0.06 7 1 -0.09 -0.02 -0.03 -0.06 0.00 -0.09 -0.06 0.02 -0.09 8 1 0.13 -0.03 0.05 0.03 0.04 0.03 0.06 -0.04 0.04 9 1 -0.05 0.01 0.02 -0.20 0.04 -0.15 -0.38 0.14 -0.16 10 1 0.19 -0.03 0.15 -0.06 0.04 -0.01 0.29 -0.02 0.31 11 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.01 12 1 0.50 -0.16 0.44 -0.10 0.01 -0.07 -0.04 -0.02 -0.03 13 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.03 14 1 0.15 -0.03 0.11 0.43 -0.18 0.40 -0.32 0.13 -0.30 15 1 -0.44 0.16 -0.38 0.03 -0.04 0.04 0.31 -0.14 0.28 16 1 -0.10 0.06 -0.10 -0.52 0.19 -0.44 0.08 -0.01 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 -0.01 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 785.3475 821.9992 840.3052 Red. masses -- 1.2176 5.3535 3.1369 Frc consts -- 0.4425 2.1312 1.3051 IR Inten -- 104.6034 0.4974 0.5745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.17 0.24 0.03 0.04 -0.03 2 6 -0.06 0.01 -0.02 0.00 0.31 -0.02 0.04 0.05 0.01 3 6 -0.01 0.01 -0.02 0.07 -0.02 -0.19 0.00 0.17 0.09 4 6 0.02 0.00 0.03 0.03 -0.14 0.10 -0.10 0.04 0.11 5 6 0.02 -0.02 0.01 -0.02 0.12 -0.12 0.05 -0.11 -0.10 6 6 -0.02 0.01 -0.03 0.11 -0.17 -0.09 0.12 0.02 -0.13 7 1 0.38 0.04 0.27 -0.17 -0.26 0.11 -0.15 0.15 -0.08 8 1 0.50 -0.01 0.25 0.18 0.28 -0.08 -0.16 0.07 -0.26 9 1 0.43 -0.07 0.19 0.17 -0.15 -0.07 0.11 0.26 0.07 10 1 0.35 -0.01 0.28 -0.03 -0.03 -0.30 0.26 0.13 -0.10 11 6 0.00 -0.01 0.00 0.05 0.13 0.00 0.01 -0.17 -0.08 12 1 -0.08 0.03 -0.06 0.05 0.27 0.16 -0.06 0.04 0.09 13 6 0.00 0.00 0.01 -0.10 -0.09 0.06 -0.13 -0.02 0.13 14 1 0.01 -0.02 0.03 -0.09 0.07 -0.03 -0.29 -0.30 0.20 15 1 0.02 -0.03 0.02 0.04 -0.03 0.11 -0.19 -0.45 0.01 16 1 -0.07 0.02 -0.07 -0.27 -0.03 0.16 0.03 -0.08 -0.05 17 16 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.01 -0.04 -0.04 0.00 0.01 0.02 0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 888.6214 912.0412 946.5583 Red. masses -- 2.4696 1.5913 1.5873 Frc consts -- 1.1490 0.7799 0.8379 IR Inten -- 4.4420 1.7863 6.9038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.09 -0.02 -0.03 -0.02 0.00 0.04 2 6 -0.10 -0.03 -0.08 0.06 0.03 0.03 -0.03 0.00 0.01 3 6 -0.01 0.02 0.03 0.05 -0.01 0.02 0.05 -0.12 -0.07 4 6 0.01 0.02 0.03 -0.03 0.00 -0.02 0.00 0.04 0.00 5 6 0.00 -0.01 -0.03 0.04 0.00 0.03 0.00 0.00 0.00 6 6 0.05 0.00 0.02 -0.07 -0.01 -0.07 0.02 -0.01 -0.03 7 1 0.19 0.05 0.15 0.36 0.00 0.28 -0.04 0.05 0.06 8 1 0.64 -0.06 0.31 -0.24 0.04 -0.15 -0.01 -0.01 0.21 9 1 -0.13 0.14 -0.08 -0.43 0.07 -0.20 -0.28 -0.09 -0.18 10 1 -0.35 0.07 -0.35 0.50 -0.02 0.40 0.08 0.03 -0.01 11 6 0.00 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.00 0.01 12 1 0.01 0.03 0.05 -0.06 0.05 -0.05 0.01 -0.05 -0.03 13 6 -0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.13 0.06 14 1 -0.07 -0.08 0.04 0.05 0.02 0.02 -0.33 -0.43 0.18 15 1 -0.02 -0.11 0.03 -0.02 0.03 -0.02 0.02 0.06 -0.02 16 1 0.06 0.00 -0.08 -0.03 -0.01 0.08 0.45 -0.03 -0.47 17 16 0.05 0.00 -0.05 0.02 0.00 -0.03 -0.01 0.00 0.01 18 8 0.06 -0.14 0.00 0.02 -0.06 0.00 -0.01 0.03 0.00 19 8 -0.11 0.13 0.13 -0.04 0.05 0.05 0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 949.9991 974.2908 983.1860 Red. masses -- 1.5926 1.7632 1.5871 Frc consts -- 0.8469 0.9861 0.9039 IR Inten -- 4.7545 13.2532 24.2376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.07 0.00 0.04 -0.11 0.00 -0.08 2 6 0.02 -0.04 0.00 0.03 -0.01 0.03 0.11 -0.01 0.05 3 6 0.01 -0.01 0.01 -0.10 -0.03 -0.06 -0.08 -0.01 -0.04 4 6 -0.01 0.00 -0.01 0.03 0.00 0.01 0.02 -0.01 0.01 5 6 0.03 0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 6 6 -0.08 0.01 0.11 -0.09 -0.01 -0.02 0.08 0.00 0.04 7 1 0.22 -0.16 0.07 -0.32 -0.07 -0.26 0.47 0.05 0.34 8 1 -0.02 -0.04 -0.06 -0.22 0.00 -0.03 -0.39 0.01 -0.18 9 1 -0.08 0.04 -0.05 0.54 -0.23 0.28 0.35 -0.13 0.18 10 1 -0.22 -0.04 0.01 0.24 -0.09 0.30 -0.29 0.05 -0.30 11 6 0.11 0.03 -0.11 0.03 0.02 -0.02 -0.03 0.00 0.01 12 1 -0.09 0.58 0.34 -0.07 0.17 0.04 0.07 -0.13 -0.02 13 6 0.00 0.02 0.00 0.02 0.05 0.01 0.01 0.03 0.01 14 1 -0.03 -0.05 0.02 -0.10 -0.11 0.02 -0.08 -0.07 0.02 15 1 -0.27 -0.50 0.10 -0.06 -0.10 0.02 0.10 0.08 0.02 16 1 0.07 -0.01 -0.05 0.09 0.03 -0.23 0.05 0.01 -0.13 17 16 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 18 8 -0.01 0.03 0.00 0.03 -0.09 0.00 0.01 -0.02 0.00 19 8 0.02 -0.02 -0.02 -0.07 0.07 0.05 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1029.9409 1038.6155 1128.8472 Red. masses -- 1.3866 1.3589 1.6374 Frc consts -- 0.8666 0.8636 1.2293 IR Inten -- 18.1009 127.4711 8.5395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.13 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.13 -0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 4 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 5 6 -0.04 0.01 -0.04 -0.02 0.01 -0.02 0.03 0.00 -0.03 6 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.06 0.05 0.03 7 1 0.02 0.00 0.02 0.02 0.00 0.01 -0.15 0.11 0.14 8 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.10 -0.12 -0.25 9 1 0.03 0.00 0.01 -0.05 0.01 -0.02 0.30 0.49 -0.24 10 1 -0.05 0.00 -0.05 -0.03 0.00 -0.03 0.24 0.58 -0.14 11 6 0.11 -0.04 0.10 0.05 -0.02 0.05 -0.01 0.01 0.01 12 1 -0.45 0.15 -0.40 -0.22 0.07 -0.20 0.00 -0.02 -0.02 13 6 -0.05 0.02 -0.05 0.11 -0.04 0.10 0.00 -0.01 -0.01 14 1 0.21 -0.09 0.20 -0.44 0.18 -0.40 0.03 0.04 -0.02 15 1 -0.44 0.17 -0.40 -0.22 0.08 -0.20 0.05 0.08 -0.01 16 1 0.22 -0.09 0.19 -0.45 0.18 -0.40 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1151.8671 1185.3714 1194.5912 Red. masses -- 1.4388 1.0906 12.9887 Frc consts -- 1.1248 0.9028 10.9208 IR Inten -- 16.1701 2.9739 194.6038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 2 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.01 0.01 3 6 0.02 -0.04 -0.07 0.02 0.01 -0.02 0.07 -0.01 0.01 4 6 -0.01 0.09 0.04 0.01 -0.03 -0.02 -0.01 0.01 0.00 5 6 -0.06 -0.01 0.07 -0.03 0.00 0.04 0.01 0.00 -0.03 6 6 0.05 -0.03 -0.04 0.01 0.02 0.00 0.00 0.02 0.03 7 1 -0.16 0.44 0.22 -0.23 0.57 0.27 0.12 -0.37 -0.16 8 1 -0.29 0.01 0.48 0.30 -0.03 -0.56 -0.02 -0.01 0.09 9 1 0.16 0.31 -0.20 -0.09 -0.23 0.07 -0.06 0.16 -0.13 10 1 -0.07 -0.26 0.06 -0.10 -0.20 0.09 0.03 0.32 -0.20 11 6 0.03 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.00 0.02 12 1 -0.01 0.07 0.05 -0.01 0.04 0.03 -0.03 -0.01 -0.02 13 6 0.02 -0.04 -0.04 0.00 0.01 0.00 -0.01 -0.01 0.01 14 1 0.14 0.17 -0.08 -0.01 -0.02 0.01 -0.02 -0.01 0.00 15 1 -0.10 -0.20 0.03 -0.03 -0.04 0.01 -0.01 0.07 -0.06 16 1 -0.07 0.01 0.07 0.03 0.00 -0.03 -0.02 -0.01 0.04 17 16 0.00 0.01 0.00 -0.01 0.01 0.00 -0.19 0.37 0.07 18 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.17 -0.53 0.05 19 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.19 -0.19 -0.20 34 35 36 A A A Frequencies -- 1250.8258 1308.0896 1329.2147 Red. masses -- 1.3798 1.3110 1.2207 Frc consts -- 1.2719 1.3216 1.2707 IR Inten -- 0.4085 13.3326 22.3908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.04 -0.02 0.02 0.00 -0.03 2 6 0.00 -0.01 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.02 3 6 0.01 -0.02 -0.03 0.02 0.09 0.00 -0.01 0.01 0.03 4 6 0.00 0.11 0.06 0.02 -0.04 -0.04 -0.02 -0.07 -0.01 5 6 -0.08 -0.01 0.08 0.02 -0.02 -0.04 -0.05 -0.03 0.05 6 6 0.02 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.02 -0.02 7 1 0.02 -0.04 -0.03 -0.14 0.36 0.16 0.01 0.02 -0.02 8 1 0.00 -0.02 -0.01 -0.19 0.00 0.39 0.02 0.03 -0.03 9 1 -0.23 -0.57 0.20 -0.07 -0.15 0.09 0.05 0.17 -0.04 10 1 0.26 0.58 -0.27 0.04 0.16 -0.05 0.07 0.13 -0.08 11 6 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.01 12 1 -0.02 0.08 0.06 -0.08 0.26 0.19 -0.13 0.40 0.31 13 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 14 1 0.10 0.12 -0.05 -0.22 -0.33 0.09 0.22 0.35 -0.09 15 1 -0.07 -0.13 0.02 0.21 0.34 -0.10 0.23 0.35 -0.13 16 1 -0.06 0.01 0.08 -0.20 0.05 0.24 0.31 -0.10 -0.39 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 37 38 39 A A A Frequencies -- 1346.2480 1374.3478 1423.1291 Red. masses -- 1.3995 2.2820 4.2890 Frc consts -- 1.4944 2.5396 5.1180 IR Inten -- 3.3845 22.6010 24.0505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.04 0.01 0.06 -0.14 0.10 0.22 2 6 0.03 0.00 -0.06 0.02 -0.05 -0.04 0.10 -0.18 -0.17 3 6 0.01 0.08 0.01 0.02 -0.02 -0.05 0.04 0.19 -0.03 4 6 -0.02 -0.07 -0.01 -0.03 0.17 0.12 0.02 -0.14 -0.07 5 6 0.04 0.03 -0.04 0.13 -0.02 -0.16 -0.12 -0.01 0.14 6 6 -0.05 -0.03 0.05 -0.03 0.04 0.02 0.11 0.15 -0.13 7 1 -0.10 0.25 0.12 -0.02 -0.04 0.03 0.10 -0.45 -0.07 8 1 -0.14 0.01 0.28 -0.01 -0.05 0.00 -0.16 -0.12 0.33 9 1 -0.08 -0.15 0.09 -0.16 -0.40 0.12 -0.09 -0.31 0.15 10 1 0.04 0.14 -0.04 -0.20 -0.39 0.20 -0.10 -0.36 0.18 11 6 0.00 0.05 0.02 -0.03 -0.07 0.01 0.01 -0.02 -0.02 12 1 0.11 -0.32 -0.26 -0.07 0.13 0.13 -0.05 0.10 0.09 13 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.01 0.01 0.01 14 1 0.20 0.35 -0.07 0.21 0.36 -0.07 -0.02 -0.03 0.01 15 1 -0.20 -0.28 0.12 0.26 0.35 -0.14 -0.01 -0.03 0.00 16 1 0.29 -0.10 -0.37 0.08 -0.06 -0.12 0.06 -0.02 -0.08 17 16 0.00 0.00 0.00 0.00 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 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1548.2722 1654.1377 1757.9354 Red. masses -- 9.9828 9.0405 9.9019 Frc consts -- 14.0993 14.5742 18.0292 IR Inten -- 152.5205 33.4330 1.6096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.40 0.10 -0.03 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.22 0.12 -0.43 -0.14 -0.21 0.29 -0.02 -0.01 0.03 3 6 -0.24 -0.26 0.30 0.16 0.24 -0.26 0.01 -0.01 -0.02 4 6 0.02 0.05 0.01 0.03 -0.02 -0.03 0.21 0.05 -0.20 5 6 0.02 0.03 0.01 0.02 -0.02 -0.03 0.09 0.62 0.14 6 6 -0.04 -0.39 -0.02 -0.03 -0.45 0.05 -0.03 -0.05 0.03 7 1 0.04 0.25 0.03 0.18 -0.14 -0.21 0.00 -0.01 0.03 8 1 0.14 0.14 -0.11 0.12 -0.15 -0.26 0.01 -0.02 0.00 9 1 -0.04 0.06 0.17 0.02 -0.14 -0.09 0.04 0.03 -0.05 10 1 0.14 -0.08 -0.05 0.13 -0.02 -0.13 0.05 0.12 -0.03 11 6 0.01 0.01 -0.02 0.02 0.07 0.01 -0.09 -0.48 -0.10 12 1 0.01 0.04 -0.01 0.05 0.01 -0.04 -0.17 -0.14 0.14 13 6 0.02 0.02 -0.02 -0.05 -0.03 0.04 -0.15 -0.08 0.13 14 1 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.07 0.03 0.09 15 1 -0.01 -0.04 0.01 -0.02 0.00 0.03 0.12 -0.14 -0.19 16 1 -0.02 0.03 0.04 -0.01 -0.05 -0.03 -0.03 -0.11 -0.01 17 16 -0.01 0.02 0.02 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 0.07 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1764.6700 2724.1071 2726.9387 Red. masses -- 9.8003 1.0946 1.0951 Frc consts -- 17.9811 4.7859 4.7978 IR Inten -- 2.0346 38.2801 41.2440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.44 0.27 -0.37 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.06 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.03 8 1 0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.06 0.10 -0.02 0.04 -0.06 -0.11 0.00 0.00 -0.01 10 1 -0.04 -0.02 0.04 0.02 -0.02 -0.02 -0.06 0.06 0.08 11 6 0.05 0.22 0.04 0.01 0.00 -0.01 -0.06 0.00 0.06 12 1 0.08 0.07 -0.07 -0.08 -0.07 0.06 0.45 0.43 -0.34 13 6 -0.36 -0.20 0.30 0.01 -0.08 -0.04 0.00 -0.01 -0.01 14 1 -0.11 0.16 0.19 -0.32 0.30 0.49 -0.05 0.05 0.08 15 1 -0.08 0.03 0.10 -0.05 0.06 0.07 0.28 -0.37 -0.47 16 1 -0.07 -0.26 -0.02 0.26 0.67 0.01 0.04 0.11 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 -- 2739.9457 2743.4880 2753.0840 Red. masses -- 1.0727 1.0696 1.0738 Frc consts -- 4.7446 4.7435 4.7953 IR Inten -- 107.6054 24.8663 110.1684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 3 6 0.02 -0.03 -0.06 0.01 -0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.03 -0.03 -0.04 7 1 0.08 0.08 -0.12 -0.35 -0.38 0.53 -0.28 -0.31 0.43 8 1 -0.01 -0.20 0.00 0.00 0.05 0.00 0.01 0.26 0.00 9 1 -0.27 0.43 0.77 -0.09 0.14 0.25 0.01 -0.02 -0.03 10 1 -0.13 0.12 0.16 0.32 -0.31 -0.39 -0.40 0.39 0.49 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 1 -0.02 -0.02 0.02 0.05 0.05 -0.04 -0.06 -0.06 0.05 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.02 0.03 0.02 -0.03 -0.04 0.01 0.00 -0.01 16 1 0.04 0.11 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.7637 2780.0009 2787.5946 Red. masses -- 1.0751 1.0549 1.0545 Frc consts -- 4.8594 4.8033 4.8279 IR Inten -- 211.1175 228.9212 113.7077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 -0.01 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.12 -0.17 0.00 0.00 0.00 -0.02 -0.03 0.04 8 1 0.04 0.93 -0.01 0.00 -0.10 0.00 0.00 -0.09 0.00 9 1 -0.05 0.08 0.15 0.01 -0.02 -0.03 0.01 -0.02 -0.04 10 1 0.06 -0.06 -0.08 0.00 -0.01 -0.01 -0.04 0.04 0.04 11 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.05 -0.01 12 1 0.02 0.02 -0.02 -0.25 -0.21 0.20 0.36 0.31 -0.29 13 6 -0.01 0.00 0.01 -0.04 -0.02 0.03 -0.03 -0.01 0.02 14 1 0.05 -0.05 -0.08 0.28 -0.31 -0.44 0.19 -0.21 -0.30 15 1 -0.01 0.01 0.02 0.19 -0.21 -0.30 -0.28 0.31 0.44 16 1 0.03 0.10 0.01 0.17 0.52 0.04 0.12 0.35 0.03 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 -- 1395.435661666.680001949.31899 X 0.99235 0.09670 -0.07674 Y -0.09580 0.99528 0.01540 Z 0.07786 -0.00793 0.99693 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06207 0.05197 0.04443 Rotational constants (GHZ): 1.29332 1.08284 0.92583 1 imaginary frequencies ignored. Zero-point vibrational energy 344486.4 (Joules/Mol) 82.33422 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.14 126.51 186.45 216.57 293.72 (Kelvin) 345.27 390.17 444.52 474.79 572.21 607.87 644.74 692.18 789.79 857.38 863.01 1029.91 1129.94 1182.67 1209.01 1278.53 1312.22 1361.88 1366.84 1401.79 1414.58 1481.85 1494.33 1624.16 1657.28 1705.48 1718.75 1799.66 1882.05 1912.44 1936.95 1977.38 2047.56 2227.62 2379.93 2529.27 2538.96 3919.38 3923.45 3942.17 3947.26 3961.07 3985.07 3999.80 4010.72 Zero-point correction= 0.131208 (Hartree/Particle) Thermal correction to Energy= 0.141699 Thermal correction to Enthalpy= 0.142643 Thermal correction to Gibbs Free Energy= 0.094930 Sum of electronic and zero-point Energies= 0.139375 Sum of electronic and thermal Energies= 0.149866 Sum of electronic and thermal Enthalpies= 0.150810 Sum of electronic and thermal Free Energies= 0.103097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.917 39.019 100.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.895 Vibrational 87.140 33.057 29.260 Vibration 1 0.595 1.978 4.896 Vibration 2 0.601 1.958 3.706 Vibration 3 0.612 1.924 2.952 Vibration 4 0.618 1.902 2.666 Vibration 5 0.640 1.834 2.095 Vibration 6 0.657 1.779 1.803 Vibration 7 0.675 1.726 1.589 Vibration 8 0.698 1.657 1.368 Vibration 9 0.713 1.616 1.260 Vibration 10 0.764 1.475 0.971 Vibration 11 0.785 1.421 0.884 Vibration 12 0.807 1.365 0.801 Vibration 13 0.837 1.292 0.707 Vibration 14 0.904 1.142 0.546 Vibration 15 0.954 1.040 0.457 Vibration 16 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.216491D-43 -43.664560 -100.541364 Total V=0 0.486148D+17 16.686769 38.422705 Vib (Bot) 0.331785D-57 -57.479143 -132.350617 Vib (Bot) 1 0.430271D+01 0.633742 1.459245 Vib (Bot) 2 0.233910D+01 0.369048 0.849765 Vib (Bot) 3 0.157335D+01 0.196824 0.453205 Vib (Bot) 4 0.134685D+01 0.129320 0.297771 Vib (Bot) 5 0.975184D+00 -0.010913 -0.025129 Vib (Bot) 6 0.817092D+00 -0.087729 -0.202003 Vib (Bot) 7 0.712224D+00 -0.147383 -0.339363 Vib (Bot) 8 0.612412D+00 -0.212956 -0.490350 Vib (Bot) 9 0.566210D+00 -0.247023 -0.568791 Vib (Bot) 10 0.448914D+00 -0.347836 -0.800923 Vib (Bot) 11 0.414810D+00 -0.382151 -0.879934 Vib (Bot) 12 0.383269D+00 -0.416497 -0.959019 Vib (Bot) 13 0.347316D+00 -0.459275 -1.057520 Vib (Bot) 14 0.286178D+00 -0.543364 -1.251141 Vib (Bot) 15 0.251630D+00 -0.599237 -1.379795 Vib (Bot) 16 0.248984D+00 -0.603828 -1.390366 Vib (V=0) 0.745050D+03 2.872186 6.613452 Vib (V=0) 1 0.483166D+01 0.684097 1.575190 Vib (V=0) 2 0.289194D+01 0.461189 1.061927 Vib (V=0) 3 0.215088D+01 0.332617 0.765879 Vib (V=0) 4 0.193667D+01 0.287055 0.660968 Vib (V=0) 5 0.159589D+01 0.203004 0.467434 Vib (V=0) 6 0.145794D+01 0.163738 0.377021 Vib (V=0) 7 0.137021D+01 0.136787 0.314963 Vib (V=0) 8 0.129060D+01 0.110792 0.255107 Vib (V=0) 9 0.125538D+01 0.098774 0.227435 Vib (V=0) 10 0.117196D+01 0.068911 0.158674 Vib (V=0) 11 0.114967D+01 0.060572 0.139473 Vib (V=0) 12 0.113000D+01 0.053077 0.122214 Vib (V=0) 13 0.110879D+01 0.044850 0.103272 Vib (V=0) 14 0.107611D+01 0.031855 0.073349 Vib (V=0) 15 0.105975D+01 0.025203 0.058031 Vib (V=0) 16 0.105856D+01 0.024717 0.056913 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.762200D+06 5.882069 13.543964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006612 0.000027209 -0.000023625 2 6 -0.000003704 0.000032123 -0.000016025 3 6 0.008011160 0.003739344 -0.004209265 4 6 0.000012699 0.000008300 0.000008005 5 6 0.000012357 -0.000014767 -0.000007295 6 6 0.002998046 -0.000078873 -0.004405060 7 1 -0.000000573 0.000004463 0.000004337 8 1 -0.000000806 -0.000015864 -0.000001130 9 1 -0.000000921 0.000001440 0.000014666 10 1 -0.000007756 -0.000016206 -0.000003109 11 6 0.000017427 0.000001991 -0.000011260 12 1 -0.000005439 -0.000001007 0.000005833 13 6 0.000006961 -0.000006703 0.000000652 14 1 0.000001655 0.000002781 0.000001099 15 1 -0.000007516 -0.000003617 0.000002151 16 1 -0.000004461 0.000000767 0.000001465 17 16 -0.002991168 0.000031405 0.004442142 18 8 -0.000003692 0.000034672 -0.000015110 19 8 -0.008027658 -0.003747459 0.004211528 ------------------------------------------------------------------- Cartesian Forces: Max 0.008027658 RMS 0.002090870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009673750 RMS 0.001181719 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 --- 0.00199 0.00974 0.01045 0.01189 0.01688 Eigenvalues --- 0.01857 0.01935 0.02000 0.02307 0.02467 Eigenvalues --- 0.02904 0.03194 0.03750 0.04447 0.04490 Eigenvalues --- 0.06520 0.07808 0.08535 0.08590 0.09155 Eigenvalues --- 0.10138 0.10457 0.10691 0.10811 0.10933 Eigenvalues --- 0.13768 0.14755 0.14864 0.15855 0.18212 Eigenvalues --- 0.19862 0.26025 0.26481 0.26848 0.26905 Eigenvalues --- 0.27329 0.27932 0.28013 0.28075 0.36865 Eigenvalues --- 0.37395 0.38433 0.42608 0.46280 0.52176 Eigenvalues --- 0.57612 0.64870 0.75531 0.768141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 59.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016534 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69686 -0.00001 0.00000 0.00003 0.00003 2.69688 R2 2.59336 0.00004 0.00000 0.00005 0.00005 2.59342 R3 2.06039 0.00000 0.00000 -0.00002 -0.00002 2.06037 R4 2.59985 0.00000 0.00000 0.00004 0.00004 2.59988 R5 2.05064 -0.00001 0.00000 -0.00006 -0.00006 2.05058 R6 2.80606 0.00000 0.00000 0.00001 0.00001 2.80607 R7 2.06211 0.00001 0.00000 0.00004 0.00004 2.06215 R8 3.78413 0.00967 0.00000 0.00000 0.00000 3.78413 R9 2.80995 -0.00001 0.00000 0.00004 0.00004 2.80999 R10 2.53363 0.00001 0.00000 0.00000 0.00000 2.53363 R11 2.79332 0.00000 0.00000 0.00003 0.00003 2.79335 R12 2.53590 0.00000 0.00000 0.00000 0.00000 2.53590 R13 2.06126 0.00002 0.00000 0.00005 0.00005 2.06132 R14 4.54298 0.00551 0.00000 0.00000 0.00000 4.54298 R15 2.04083 0.00000 0.00000 -0.00001 -0.00001 2.04082 R16 2.04121 0.00000 0.00000 0.00002 0.00002 2.04123 R17 2.04184 0.00000 0.00000 0.00001 0.00001 2.04186 R18 2.04285 0.00000 0.00000 -0.00001 -0.00001 2.04284 R19 2.68562 -0.00004 0.00000 -0.00011 -0.00011 2.68551 R20 2.74125 0.00001 0.00000 -0.00006 -0.00006 2.74119 A1 2.09430 -0.00001 0.00000 -0.00004 -0.00004 2.09426 A2 2.06984 0.00000 0.00000 -0.00003 -0.00003 2.06981 A3 2.11209 0.00001 0.00000 0.00005 0.00005 2.11214 A4 2.06812 -0.00004 0.00000 -0.00003 -0.00003 2.06809 A5 2.08448 0.00000 0.00000 -0.00004 -0.00004 2.08444 A6 2.11932 0.00003 0.00000 0.00005 0.00005 2.11937 A7 2.10464 0.00006 0.00000 0.00000 0.00000 2.10463 A8 2.11707 -0.00002 0.00000 0.00005 0.00005 2.11712 A9 1.65199 -0.00012 0.00000 0.00005 0.00005 1.65204 A10 2.03975 -0.00004 0.00000 -0.00004 -0.00004 2.03971 A11 1.58820 -0.00008 0.00000 0.00013 0.00013 1.58833 A12 1.66532 0.00015 0.00000 -0.00023 -0.00023 1.66509 A13 2.01806 -0.00002 0.00000 -0.00002 -0.00002 2.01804 A14 2.10441 0.00001 0.00000 0.00004 0.00004 2.10445 A15 2.16060 0.00001 0.00000 -0.00002 -0.00002 2.16058 A16 2.01871 -0.00002 0.00000 -0.00003 -0.00003 2.01868 A17 2.15129 0.00001 0.00000 0.00002 0.00002 2.15130 A18 2.11296 0.00001 0.00000 0.00001 0.00001 2.11297 A19 2.10701 0.00002 0.00000 -0.00002 -0.00002 2.10699 A20 2.11049 -0.00001 0.00000 0.00006 0.00006 2.11055 A21 2.02873 -0.00002 0.00000 -0.00004 -0.00004 2.02870 A22 2.15820 0.00000 0.00000 0.00000 0.00000 2.15820 A23 2.15291 0.00000 0.00000 -0.00002 -0.00002 2.15289 A24 1.97205 0.00000 0.00000 0.00003 0.00003 1.97207 A25 2.15407 0.00000 0.00000 0.00000 0.00000 2.15407 A26 2.15604 0.00000 0.00000 -0.00001 -0.00001 2.15603 A27 1.97307 0.00000 0.00000 0.00002 0.00002 1.97308 A28 2.31748 0.00003 0.00000 0.00038 0.00038 2.31785 A29 2.09067 -0.00045 0.00000 -0.00006 -0.00006 2.09060 D1 -0.01589 0.00002 0.00000 -0.00004 -0.00004 -0.01593 D2 -2.99910 0.00006 0.00000 0.00010 0.00010 -2.99900 D3 3.00052 -0.00001 0.00000 -0.00018 -0.00018 3.00034 D4 0.01732 0.00003 0.00000 -0.00004 -0.00004 0.01727 D5 -0.41017 -0.00004 0.00000 -0.00020 -0.00020 -0.41037 D6 3.03095 -0.00002 0.00000 -0.00019 -0.00019 3.03075 D7 2.85968 0.00000 0.00000 -0.00005 -0.00005 2.85964 D8 0.01762 0.00002 0.00000 -0.00004 -0.00004 0.01758 D9 0.45047 0.00000 0.00000 0.00019 0.00019 0.45066 D10 -2.92053 0.00006 0.00000 0.00023 0.00023 -2.92031 D11 -1.18875 0.00016 0.00000 0.00000 0.00000 -1.18875 D12 -2.85281 -0.00005 0.00000 0.00004 0.00004 -2.85278 D13 0.05937 0.00001 0.00000 0.00008 0.00008 0.05944 D14 1.79115 0.00011 0.00000 -0.00015 -0.00015 1.79100 D15 -0.44579 0.00000 0.00000 -0.00009 -0.00009 -0.44588 D16 2.67962 0.00003 0.00000 -0.00004 -0.00004 2.67958 D17 2.91539 -0.00006 0.00000 -0.00014 -0.00014 2.91525 D18 -0.24239 -0.00002 0.00000 -0.00008 -0.00008 -0.24247 D19 1.22970 -0.00018 0.00000 0.00005 0.00005 1.22975 D20 -1.92807 -0.00015 0.00000 0.00010 0.00010 -1.92797 D21 1.09562 0.00001 0.00000 0.00009 0.00009 1.09571 D22 -1.01271 -0.00004 0.00000 0.00007 0.00007 -1.01264 D23 -3.05666 0.00000 0.00000 0.00011 0.00011 -3.05655 D24 0.03065 -0.00003 0.00000 -0.00014 -0.00014 0.03052 D25 -3.13375 0.00000 0.00000 -0.00008 -0.00008 -3.13383 D26 -3.09417 -0.00007 0.00000 -0.00019 -0.00019 -3.09437 D27 0.02461 -0.00003 0.00000 -0.00014 -0.00014 0.02447 D28 0.02507 -0.00002 0.00000 -0.00012 -0.00012 0.02494 D29 -3.11853 -0.00002 0.00000 -0.00014 -0.00014 -3.11868 D30 -3.13408 0.00002 0.00000 -0.00006 -0.00006 -3.13415 D31 0.00550 0.00001 0.00000 -0.00009 -0.00009 0.00542 D32 0.38575 0.00004 0.00000 0.00029 0.00029 0.38604 D33 -3.04193 0.00003 0.00000 0.00030 0.00030 -3.04163 D34 -2.73357 0.00001 0.00000 0.00023 0.00023 -2.73334 D35 0.12193 -0.00001 0.00000 0.00024 0.00024 0.12217 D36 0.00718 -0.00001 0.00000 0.00011 0.00011 0.00728 D37 3.14021 -0.00002 0.00000 -0.00016 -0.00016 3.14005 D38 3.12476 0.00002 0.00000 0.00017 0.00017 3.12493 D39 -0.02539 0.00001 0.00000 -0.00009 -0.00009 -0.02548 D40 1.91127 0.00000 0.00000 0.00015 0.00015 1.91142 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.173235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3723 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3758 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4849 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,19) 2.0025 -DE/DX = 0.0097 ! ! R9 R(4,5) 1.487 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3407 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4782 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3419 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0908 -DE/DX = 0.0 ! ! R14 R(6,17) 2.404 -DE/DX = 0.0055 ! ! R15 R(11,12) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0802 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0805 -DE/DX = 0.0 ! ! R18 R(13,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4212 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4506 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5934 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0137 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4945 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4318 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.587 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 121.2993 -DE/DX = 0.0 ! ! A9 A(2,3,19) 94.6519 -DE/DX = -0.0001 ! ! A10 A(4,3,9) 116.869 -DE/DX = 0.0 ! ! A11 A(4,3,19) 90.9969 -DE/DX = -0.0001 ! ! A12 A(9,3,19) 95.4156 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 115.6263 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.5735 -DE/DX = 0.0 ! ! A15 A(5,4,13) 123.7932 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.6636 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.2596 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.0636 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7229 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.9221 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.2379 -DE/DX = 0.0 ! ! A22 A(5,11,12) 123.6558 -DE/DX = 0.0 ! ! A23 A(5,11,15) 123.3526 -DE/DX = 0.0 ! ! A24 A(12,11,15) 112.99 -DE/DX = 0.0 ! ! A25 A(4,13,14) 123.4193 -DE/DX = 0.0 ! ! A26 A(4,13,16) 123.5322 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.0484 -DE/DX = 0.0 ! ! A28 A(18,17,19) 132.7818 -DE/DX = 0.0 ! ! A29 A(3,19,17) 119.7863 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -0.9106 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.8357 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) 171.9173 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.9922 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -23.501 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 173.6605 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 163.8478 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 1.0093 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 25.8101 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -167.3343 -DE/DX = 0.0001 ! ! D11 D(1,2,3,19) -68.1105 -DE/DX = 0.0002 ! ! D12 D(8,2,3,4) -163.4542 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) 3.4015 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 102.6253 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -25.5421 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 153.5308 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 167.0393 -DE/DX = -0.0001 ! ! D18 D(9,3,4,13) -13.8878 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 70.4568 -DE/DX = -0.0002 ! ! D20 D(19,3,4,13) -110.4703 -DE/DX = -0.0001 ! ! D21 D(2,3,19,17) 62.7744 -DE/DX = 0.0 ! ! D22 D(4,3,19,17) -58.0241 -DE/DX = 0.0 ! ! D23 D(9,3,19,17) -175.1339 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.7564 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -179.5507 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -177.2831 -DE/DX = -0.0001 ! ! D27 D(13,4,5,11) 1.4098 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 1.4362 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) -178.6788 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -179.5697 -DE/DX = 0.0 ! ! D31 D(5,4,13,16) 0.3154 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 22.102 -DE/DX = 0.0 ! ! D33 D(4,5,6,10) -174.2898 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -156.622 -DE/DX = 0.0 ! ! D35 D(11,5,6,10) 6.9862 -DE/DX = 0.0 ! ! D36 D(4,5,11,12) 0.4112 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) 179.9208 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) 179.0358 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) -1.4546 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) 109.5077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.249567349,1.0516081698,-1.8030536859|C,0. 2611565213,2.0390674339,-0.9082122823|C,0.9172844248,1.6202842787,0.22 61969843|C,1.5891256082,0.296640554,0.2653237343|C,1.045277495,-0.7283 454296,-0.6645584831|C,-0.0647007804,-0.2809809365,-1.5321877539|H,-0. 8831304457,1.3742320654,-2.6296674408|H,-0.0022983106,3.0811355512,-1. 0573619009|H,1.1454531143,2.3133436568,1.037597819|H,-0.5347327941,-1. 0486517861,-2.1482549623|C,1.5304180847,-1.976654985,-0.7491851969|H,2 .3489647624,-2.3427480062,-0.1472968002|C,2.6282913593,0.0832847275,1. 0851952505|H,3.0143757572,0.8305249597,1.763461413|H,1.1357300499,-2.7 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:09:44 2017.