Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6528. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.5412 -0.1261 1.71668 C 0.33438 0.96057 0.7127 C -1.07091 0.93985 0.16965 C -1.5262 -0.42858 -0.18576 C -0.40147 -1.45748 -0.05407 C 0.17159 -1.36041 1.33722 H 1.00209 0.12471 2.66501 H 0.65599 1.95485 1.07072 H -0.67612 -2.48139 -0.37633 H 0.27761 -2.25961 1.92584 C -2.75855 -0.76232 -0.56859 C -1.7998 2.04945 0.02112 H -1.45175 3.03534 0.291 H -2.80481 2.05288 -0.37633 H -3.56956 -0.05256 -0.65978 H -3.05069 -1.77245 -0.82115 S 1.4729 0.54138 -1.39286 O 0.71718 -0.9585 -1.63584 O 2.83802 0.38094 -0.91139 Add virtual bond connecting atoms O18 and C5 Dist= 3.78D+00. The following ModRedundant input section has been read: B 5 18 F B 2 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,6) 1.3432 estimate D2E/DX2 ! ! R3 R(1,7) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,8) 1.1046 estimate D2E/DX2 ! ! R6 R(2,17) 2.4301 Frozen ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,12) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.53 estimate D2E/DX2 ! ! R10 R(4,11) 1.3329 estimate D2E/DX2 ! ! R11 R(5,6) 1.5078 estimate D2E/DX2 ! ! R12 R(5,9) 1.108 estimate D2E/DX2 ! ! R13 R(5,18) 2.0006 Frozen ! ! R14 R(6,10) 1.0799 estimate D2E/DX2 ! ! R15 R(11,15) 1.0816 estimate D2E/DX2 ! ! R16 R(11,16) 1.0814 estimate D2E/DX2 ! ! R17 R(12,13) 1.0798 estimate D2E/DX2 ! ! R18 R(12,14) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.697 estimate D2E/DX2 ! ! R20 R(17,19) 1.4564 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1359 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.5936 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2309 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.1836 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.3676 estimate D2E/DX2 ! ! A6 A(3,2,8) 113.6246 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6313 estimate D2E/DX2 ! ! A8 A(2,3,12) 122.5178 estimate D2E/DX2 ! ! A9 A(4,3,12) 124.847 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.9389 estimate D2E/DX2 ! ! A11 A(3,4,11) 125.6483 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.4113 estimate D2E/DX2 ! ! A13 A(4,5,6) 108.3916 estimate D2E/DX2 ! ! A14 A(4,5,9) 114.4673 estimate D2E/DX2 ! ! A15 A(4,5,18) 100.0942 estimate D2E/DX2 ! ! A16 A(6,5,9) 114.9653 estimate D2E/DX2 ! ! A17 A(6,5,18) 120.0652 estimate D2E/DX2 ! ! A18 A(9,5,18) 97.9975 estimate D2E/DX2 ! ! A19 A(1,6,5) 115.1139 estimate D2E/DX2 ! ! A20 A(1,6,10) 125.7432 estimate D2E/DX2 ! ! A21 A(5,6,10) 119.1198 estimate D2E/DX2 ! ! A22 A(4,11,15) 123.5852 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.4168 estimate D2E/DX2 ! ! A24 A(15,11,16) 112.998 estimate D2E/DX2 ! ! A25 A(3,12,13) 123.6913 estimate D2E/DX2 ! ! A26 A(3,12,14) 123.4306 estimate D2E/DX2 ! ! A27 A(13,12,14) 112.8768 estimate D2E/DX2 ! ! A28 A(18,17,19) 111.554 estimate D2E/DX2 ! ! A29 A(5,18,17) 110.8698 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.6917 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8415 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -131.4758 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -2.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0947 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 178.1293 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -177.7647 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.4593 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -45.2426 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 135.4413 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -174.5733 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 6.1105 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -6.1889 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.3705 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 173.1085 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -7.3321 estimate D2E/DX2 ! ! D17 D(2,3,12,13) -1.1137 estimate D2E/DX2 ! ! D18 D(2,3,12,14) 179.3368 estimate D2E/DX2 ! ! D19 D(4,3,12,13) 179.6554 estimate D2E/DX2 ! ! D20 D(4,3,12,14) 0.1059 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 54.2328 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -175.9777 estimate D2E/DX2 ! ! D23 D(3,4,5,18) -72.3114 estimate D2E/DX2 ! ! D24 D(11,4,5,6) -125.3431 estimate D2E/DX2 ! ! D25 D(11,4,5,9) 4.4464 estimate D2E/DX2 ! ! D26 D(11,4,5,18) 108.1127 estimate D2E/DX2 ! ! D27 D(3,4,11,15) -0.0629 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 179.8902 estimate D2E/DX2 ! ! D29 D(5,4,11,15) 179.453 estimate D2E/DX2 ! ! D30 D(5,4,11,16) -0.5939 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -52.3138 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 129.3362 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 178.1733 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.1767 estimate D2E/DX2 ! ! D35 D(18,5,6,1) 61.6327 estimate D2E/DX2 ! ! D36 D(18,5,6,10) -116.7172 estimate D2E/DX2 ! ! D37 D(4,5,18,17) 69.8358 estimate D2E/DX2 ! ! D38 D(6,5,18,17) -48.4157 estimate D2E/DX2 ! ! D39 D(9,5,18,17) -173.4315 estimate D2E/DX2 ! ! D40 D(19,17,18,5) 96.8983 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 0.541197 -0.126100 1.716681 2 6 0 0.334378 0.960567 0.712701 3 6 0 -1.070906 0.939854 0.169651 4 6 0 -1.526201 -0.428581 -0.185758 5 6 0 -0.401466 -1.457477 -0.054067 6 6 0 0.171586 -1.360410 1.337220 7 1 0 1.002093 0.124714 2.665011 8 1 0 0.655993 1.954849 1.070715 9 1 0 -0.676122 -2.481390 -0.376328 10 1 0 0.277614 -2.259611 1.925839 11 6 0 -2.758546 -0.762322 -0.568590 12 6 0 -1.799802 2.049446 0.021122 13 1 0 -1.451751 3.035341 0.291001 14 1 0 -2.804814 2.052884 -0.376334 15 1 0 -3.569555 -0.052562 -0.659783 16 1 0 -3.050693 -1.772445 -0.821149 17 16 0 1.472899 0.541383 -1.392861 18 8 0 0.717181 -0.958505 -1.635838 19 8 0 2.838019 0.380936 -0.911391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.475568 1.506704 0.000000 4 C 2.825757 2.489722 1.485336 0.000000 5 C 2.407639 2.641276 2.499079 1.530032 0.000000 6 C 1.343177 2.409037 2.863253 2.463787 1.507810 7 H 1.083819 2.226209 3.344936 3.850362 3.444806 8 H 2.181926 1.104630 2.196432 3.467194 3.745307 9 H 3.377861 3.748888 3.486955 2.230017 1.108010 10 H 2.159882 3.441580 3.890923 3.326449 2.241561 11 C 4.063932 3.765134 2.508093 1.332898 2.510737 12 C 3.617761 2.493725 1.335868 2.501654 3.776176 13 H 3.999889 2.769977 2.133269 3.497370 4.626833 14 H 4.508267 3.497668 2.131519 2.798006 4.266447 15 H 4.748818 4.260380 2.813556 2.131053 3.518162 16 H 4.696031 4.613107 3.501115 2.129265 2.775973 17 S 3.314039 2.430090 3.011838 3.375282 3.049763 18 O 3.458794 3.056961 3.171878 2.723291 2.000586 19 O 3.526931 3.040044 4.093988 4.497586 3.822176 6 7 8 9 10 6 C 0.000000 7 H 2.158324 0.000000 8 H 3.361044 2.451726 0.000000 9 H 2.216180 4.342571 4.852698 0.000000 10 H 1.079943 2.599279 4.316953 2.501754 0.000000 11 C 3.546194 5.038394 4.661482 2.707148 4.205035 12 C 4.152783 4.306432 2.672363 4.684986 5.148939 13 H 4.801294 4.486538 2.493592 5.610815 5.805163 14 H 4.842086 5.240244 3.752432 5.009089 5.779185 15 H 4.437862 5.655586 4.987943 3.788338 5.133928 16 H 3.900181 5.672530 5.586716 2.517748 4.342914 17 S 3.572615 4.106288 2.955407 3.845619 4.504225 18 O 3.049308 4.444304 3.977035 2.418024 3.817282 19 O 3.898513 4.028266 3.341734 4.563813 4.645217 11 12 13 14 15 11 C 0.000000 12 C 3.028694 0.000000 13 H 4.107171 1.079798 0.000000 14 H 2.822142 1.080755 1.800371 0.000000 15 H 1.081578 2.830918 3.863189 2.257892 0.000000 16 H 1.081427 4.108649 5.187321 3.858945 1.803678 17 S 4.503798 3.870940 4.196284 4.649386 5.129963 18 O 3.641179 4.257756 4.936373 4.802006 4.488822 19 O 5.722420 5.016262 5.185917 5.909590 6.427148 16 17 18 19 16 H 0.000000 17 S 5.113075 0.000000 18 O 3.939935 1.697001 0.000000 19 O 6.270735 1.456403 2.610915 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 -0.004803 -0.488938 1.955276 2 6 0 0.100655 0.745087 1.120017 3 6 0 -1.124799 0.928748 0.262878 4 6 0 -1.547531 -0.327905 -0.406707 5 6 0 -0.545428 -1.461607 -0.179757 6 6 0 -0.331758 -1.617621 1.304660 7 1 0 0.218362 -0.419600 3.013601 8 1 0 0.374123 1.644605 1.699921 9 1 0 -0.783886 -2.399682 -0.719052 10 1 0 -0.421843 -2.598055 1.748405 11 6 0 -2.661665 -0.491300 -1.119887 12 6 0 -1.735669 2.108946 0.126807 13 1 0 -1.415167 3.010522 0.627208 14 1 0 -2.608873 2.259589 -0.491945 15 1 0 -3.386843 0.293956 -1.285118 16 1 0 -2.933646 -1.424255 -1.594339 17 16 0 1.703365 0.533193 -0.694303 18 8 0 0.955324 -0.842289 -1.348745 19 8 0 2.895916 0.183461 0.065051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4365358 0.8341747 0.8036921 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 339.6016627744 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) = 0.869292037006E-01 A.U. after 22 cycles NFock= 21 Conv=0.46D-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 -- -1.14124 -1.09341 -1.01322 -0.98373 -0.96766 Alpha occ. eigenvalues -- -0.88059 -0.85050 -0.76824 -0.76176 -0.70957 Alpha occ. eigenvalues -- -0.63325 -0.61417 -0.59898 -0.56145 -0.55021 Alpha occ. eigenvalues -- -0.53931 -0.52186 -0.50470 -0.49826 -0.48597 Alpha occ. eigenvalues -- -0.47167 -0.45194 -0.44215 -0.43002 -0.40195 Alpha occ. eigenvalues -- -0.39936 -0.37734 -0.36800 -0.30709 Alpha virt. eigenvalues -- -0.04423 -0.03504 0.00694 0.02285 0.03793 Alpha virt. eigenvalues -- 0.04511 0.06727 0.11556 0.12785 0.13529 Alpha virt. eigenvalues -- 0.14840 0.15968 0.17793 0.18629 0.18985 Alpha virt. eigenvalues -- 0.19822 0.20215 0.20245 0.20435 0.20729 Alpha virt. eigenvalues -- 0.21058 0.21263 0.21308 0.21508 0.22100 Alpha virt. eigenvalues -- 0.22786 0.23486 0.25131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.939485 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.431902 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.889025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.052101 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.742890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.363460 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863219 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.304272 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.421440 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839289 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842189 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.831864 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.670455 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.611067 Mulliken charges: 1 1 C 0.060515 2 C -0.431902 3 C 0.110975 4 C -0.052101 5 C 0.257110 6 C -0.363460 7 H 0.139310 8 H 0.156424 9 H 0.136781 10 H 0.178689 11 C -0.304272 12 C -0.421440 13 H 0.163126 14 H 0.160711 15 H 0.165109 16 H 0.157811 17 S 1.168136 18 O -0.670455 19 O -0.611067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199825 2 C -0.275479 3 C 0.110975 4 C -0.052101 5 C 0.393892 6 C -0.184771 11 C 0.018647 12 C -0.097602 17 S 1.168136 18 O -0.670455 19 O -0.611067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6811 Y= 1.0739 Z= 0.1950 Tot= 3.8395 N-N= 3.396016627744D+02 E-N=-6.084456659165D+02 KE=-3.392859803041D+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 0.008137246 0.041776479 -0.032681056 2 6 -0.009488406 -0.007948360 0.007061610 3 6 0.026465595 -0.005168650 -0.000753912 4 6 0.029454780 -0.002839045 -0.010434397 5 6 -0.011634537 0.002853966 0.011661844 6 6 -0.004713078 -0.015529327 -0.055367198 7 1 0.001857775 -0.000280993 -0.000355733 8 1 0.003959164 -0.008478024 -0.010219362 9 1 0.013262181 0.009596266 -0.008755927 10 1 0.002076379 -0.001065009 -0.002849304 11 6 -0.000465408 -0.003796739 -0.001428263 12 6 -0.002971396 0.001988322 -0.001722524 13 1 0.000123450 -0.000663851 -0.000173583 14 1 0.000619405 0.000268502 0.000549868 15 1 -0.000242196 0.000424235 0.001479675 16 1 -0.000253248 -0.000208468 -0.000841494 17 16 -0.038310301 -0.068758717 0.043078098 18 8 -0.006542694 0.051404524 0.067668753 19 8 -0.011334713 0.006424888 -0.005917095 ------------------------------------------------------------------- Cartesian Forces: Max 0.068758717 RMS 0.020738231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075410310 RMS 0.015731077 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 --- 0.00240 0.00833 0.01200 0.01336 0.01352 Eigenvalues --- 0.01574 0.01664 0.02060 0.02537 0.02937 Eigenvalues --- 0.02937 0.02976 0.02976 0.04540 0.05311 Eigenvalues --- 0.08171 0.10025 0.11072 0.15089 0.15984 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19063 0.21151 0.22361 0.24998 0.24999 Eigenvalues --- 0.25000 0.28302 0.29595 0.30717 0.31780 Eigenvalues --- 0.32812 0.33175 0.33223 0.35537 0.35804 Eigenvalues --- 0.35822 0.35903 0.36001 0.36019 0.36250 Eigenvalues --- 0.53912 0.58141 0.58826 0.931361000.00000 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=-5.39639852D-02 EMin= 2.39553862D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.09775201 RMS(Int)= 0.00560334 Iteration 2 RMS(Cart)= 0.00696542 RMS(Int)= 0.00183831 Iteration 3 RMS(Cart)= 0.00002206 RMS(Int)= 0.00183825 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00183825 Iteration 1 RMS(Cart)= 0.00031905 RMS(Int)= 0.00007810 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00008150 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00008219 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00008226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.03707 0.00000 -0.07760 -0.07718 2.74579 R2 2.53824 0.02690 0.00000 0.03843 0.03841 2.57665 R3 2.04812 0.00041 0.00000 0.00087 0.00087 2.04899 R4 2.84726 -0.02198 0.00000 -0.05344 -0.05363 2.79362 R5 2.08745 -0.00979 0.00000 -0.02173 -0.02173 2.06572 R6 4.59220 -0.05199 0.00000 0.00000 0.00000 4.59220 R7 2.80688 0.00418 0.00000 0.00544 0.00485 2.81172 R8 2.52443 0.00269 0.00000 0.00362 0.00362 2.52805 R9 2.89134 -0.02096 0.00000 -0.05150 -0.05182 2.83952 R10 2.51881 0.00201 0.00000 0.00268 0.00268 2.52149 R11 2.84935 -0.04648 0.00000 -0.11109 -0.11156 2.73779 R12 2.09384 -0.00961 0.00000 -0.02153 -0.02153 2.07230 R13 3.78056 -0.07003 0.00000 0.00000 0.00000 3.78056 R14 2.04080 -0.00046 0.00000 -0.00096 -0.00096 2.03984 R15 2.04389 0.00034 0.00000 0.00070 0.00070 2.04458 R16 2.04360 0.00046 0.00000 0.00095 0.00095 2.04456 R17 2.04052 -0.00061 0.00000 -0.00126 -0.00126 2.03926 R18 2.04233 -0.00078 0.00000 -0.00161 -0.00161 2.04072 R19 3.20687 -0.07541 0.00000 -0.15465 -0.15440 3.05246 R20 2.75220 -0.01329 0.00000 -0.01155 -0.01155 2.74066 A1 2.02695 0.00500 0.00000 0.04073 0.03863 2.06559 A2 2.06985 -0.00241 0.00000 -0.01980 -0.01896 2.05088 A3 2.18569 -0.00240 0.00000 -0.01986 -0.01902 2.16667 A4 1.94052 0.00639 0.00000 0.05119 0.04510 1.98562 A5 1.97864 0.00479 0.00000 0.04471 0.04010 2.01874 A6 1.98312 0.00536 0.00000 0.04677 0.04224 2.02536 A7 1.96579 0.00065 0.00000 0.01759 0.01498 1.98077 A8 2.13834 0.00064 0.00000 -0.00597 -0.00467 2.13366 A9 2.17899 -0.00129 0.00000 -0.01157 -0.01027 2.16872 A10 1.95370 0.00773 0.00000 0.04015 0.03734 1.99105 A11 2.19298 -0.00075 0.00000 -0.01139 -0.01008 2.18290 A12 2.13648 -0.00700 0.00000 -0.02890 -0.02761 2.10887 A13 1.89179 0.00758 0.00000 0.06016 0.05580 1.94759 A14 1.99783 0.00269 0.00000 0.03353 0.02874 2.02657 A15 1.74697 0.00275 0.00000 -0.01193 -0.01061 1.73636 A16 2.00652 0.00879 0.00000 0.05482 0.04893 2.05545 A17 2.09553 -0.02063 0.00000 -0.11836 -0.11896 1.97657 A18 1.71038 -0.00373 0.00000 -0.03807 -0.03586 1.67452 A19 2.00912 0.00233 0.00000 0.02137 0.01852 2.02764 A20 2.19463 0.00098 0.00000 -0.00264 -0.00126 2.19338 A21 2.07903 -0.00323 0.00000 -0.01872 -0.01726 2.06177 A22 2.15697 -0.00103 0.00000 -0.00412 -0.00413 2.15284 A23 2.15403 0.00085 0.00000 0.00341 0.00340 2.15743 A24 1.97219 0.00018 0.00000 0.00072 0.00071 1.97290 A25 2.15882 -0.00063 0.00000 -0.00253 -0.00253 2.15629 A26 2.15427 0.00062 0.00000 0.00250 0.00250 2.15677 A27 1.97007 0.00001 0.00000 0.00003 0.00003 1.97010 A28 1.94698 0.01381 0.00000 0.03889 0.03889 1.98587 A29 1.93504 0.00413 0.00000 -0.01196 -0.01775 1.91729 D1 0.88474 -0.01600 0.00000 -0.13123 -0.13207 0.75267 D2 -3.13883 0.00114 0.00000 0.01695 0.01798 -3.12085 D3 -2.29469 -0.01093 0.00000 -0.10234 -0.10371 -2.39839 D4 -0.03506 0.00622 0.00000 0.04584 0.04634 0.01128 D5 -0.00165 0.00341 0.00000 0.02646 0.02559 0.02393 D6 3.10894 0.00619 0.00000 0.02679 0.02552 3.13446 D7 -3.10258 -0.00206 0.00000 -0.00474 -0.00494 -3.10752 D8 0.00802 0.00072 0.00000 -0.00440 -0.00500 0.00301 D9 -0.78963 0.01249 0.00000 0.10667 0.10784 -0.68179 D10 2.36390 0.01232 0.00000 0.10230 0.10347 2.46736 D11 -3.04688 -0.00441 0.00000 -0.04084 -0.04169 -3.08857 D12 0.10665 -0.00458 0.00000 -0.04522 -0.04606 0.06058 D13 -0.10802 0.00423 0.00000 0.02133 0.02171 -0.08630 D14 3.02589 0.00155 0.00000 0.00033 0.00040 3.02629 D15 3.02131 0.00442 0.00000 0.02587 0.02623 3.04755 D16 -0.12797 0.00174 0.00000 0.00487 0.00492 -0.12305 D17 -0.01944 0.00021 0.00000 0.00366 0.00361 -0.01583 D18 3.13002 0.00032 0.00000 0.00475 0.00470 3.13472 D19 3.13558 0.00000 0.00000 -0.00147 -0.00142 3.13416 D20 0.00185 0.00011 0.00000 -0.00037 -0.00033 0.00152 D21 0.94654 -0.01538 0.00000 -0.11611 -0.11788 0.82866 D22 -3.07139 0.00540 0.00000 0.03827 0.03872 -3.03267 D23 -1.26207 0.00336 0.00000 -0.00127 0.00035 -1.26172 D24 -2.18765 -0.01283 0.00000 -0.09597 -0.09764 -2.28529 D25 0.07760 0.00795 0.00000 0.05841 0.05896 0.13657 D26 1.88692 0.00591 0.00000 0.01887 0.02059 1.90752 D27 -0.00110 0.00025 0.00000 -0.00081 -0.00101 -0.00211 D28 3.13968 0.00084 0.00000 0.00525 0.00505 -3.13846 D29 3.13205 -0.00264 0.00000 -0.02360 -0.02340 3.10865 D30 -0.01037 -0.00204 0.00000 -0.01753 -0.01734 -0.02770 D31 -0.91305 0.01392 0.00000 0.09931 0.10140 -0.81165 D32 2.25734 0.01126 0.00000 0.09876 0.10122 2.35856 D33 3.10971 -0.00358 0.00000 -0.04414 -0.04700 3.06271 D34 -0.00308 -0.00624 0.00000 -0.04469 -0.04718 -0.05027 D35 1.07569 0.01064 0.00000 0.05716 0.05484 1.13054 D36 -2.03710 0.00798 0.00000 0.05661 0.05466 -1.98244 D37 1.21886 0.00558 0.00000 0.08317 0.08351 1.30238 D38 -0.84501 0.00451 0.00000 0.07683 0.07845 -0.76657 D39 -3.02695 0.00806 0.00000 0.10498 0.10178 -2.92517 D40 1.69119 0.00445 0.00000 0.05663 0.05663 1.74783 Item Value Threshold Converged? Maximum Force 0.075366 0.000450 NO RMS Force 0.012870 0.000300 NO Maximum Displacement 0.415129 0.001800 NO RMS Displacement 0.097864 0.001200 NO Predicted change in Energy=-3.294389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587643 -0.081106 1.630214 2 6 0 0.263088 1.028053 0.749496 3 6 0 -1.104499 0.965421 0.191624 4 6 0 -1.531369 -0.410912 -0.178965 5 6 0 -0.455390 -1.448556 -0.025993 6 6 0 0.214322 -1.337348 1.253877 7 1 0 1.122535 0.146211 2.545568 8 1 0 0.600379 2.012574 1.083989 9 1 0 -0.699352 -2.454067 -0.389307 10 1 0 0.399546 -2.242709 1.811728 11 6 0 -2.756670 -0.750850 -0.583294 12 6 0 -1.862679 2.056583 0.036064 13 1 0 -1.543813 3.049045 0.315112 14 1 0 -2.861279 2.036359 -0.374521 15 1 0 -3.569222 -0.042882 -0.678947 16 1 0 -3.042357 -1.761132 -0.844620 17 16 0 1.530591 0.400901 -1.226726 18 8 0 0.709393 -0.946273 -1.573034 19 8 0 2.900237 0.161259 -0.814427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453010 0.000000 3 C 2.455220 1.478322 0.000000 4 C 2.805728 2.480470 1.487900 0.000000 5 C 2.387647 2.692803 2.509181 1.502610 0.000000 6 C 1.363503 2.419071 2.858394 2.441056 1.448775 7 H 1.084276 2.177653 3.342430 3.844044 3.412632 8 H 2.163798 1.093130 2.190766 3.465932 3.784988 9 H 3.371315 3.787919 3.492066 2.216073 1.096616 10 H 2.177351 3.441634 3.896022 3.323668 2.176881 11 C 4.066030 3.749635 2.505145 1.334318 2.468455 12 C 3.621479 2.466930 1.337786 2.498907 3.777608 13 H 4.008796 2.745539 2.133010 3.495078 4.639982 14 H 4.516379 3.470124 2.133940 2.792138 4.249048 15 H 4.755335 4.227759 2.801683 2.130322 3.478249 16 H 4.703636 4.609417 3.501883 2.132903 2.731346 17 S 3.046899 2.430090 3.045341 3.336531 2.967554 18 O 3.320261 3.080795 3.171561 2.692778 2.000586 19 O 3.373885 3.186180 4.206748 4.513349 3.804388 6 7 8 9 10 6 C 0.000000 7 H 2.166625 0.000000 8 H 3.376371 2.427380 0.000000 9 H 2.186759 4.323680 4.879630 0.000000 10 H 1.079437 2.601572 4.321733 2.469170 0.000000 11 C 3.542029 5.063865 4.656836 2.677898 4.233612 12 C 4.161223 4.342653 2.677077 4.677632 5.172481 13 H 4.817962 4.528884 2.502599 5.611913 5.832595 14 H 4.846947 5.288700 3.756446 4.983781 5.807158 15 H 4.441470 5.696125 4.971761 3.759502 5.176274 16 H 3.897337 5.698917 5.588373 2.485385 4.374333 17 S 3.302646 3.802839 2.966849 3.718167 4.183317 18 O 2.896456 4.281015 3.978245 2.378911 3.637769 19 O 3.706460 3.801317 3.510085 4.469642 4.350771 11 12 13 14 15 11 C 0.000000 12 C 3.010732 0.000000 13 H 4.088686 1.079131 0.000000 14 H 2.796974 1.079903 1.799122 0.000000 15 H 1.081947 2.798443 3.827590 2.217454 0.000000 16 H 1.081932 4.091722 5.169952 3.830759 1.804831 17 S 4.485660 3.981232 4.340725 4.763349 5.148310 18 O 3.609899 4.268712 4.960302 4.804396 4.463413 19 O 5.734628 5.196245 5.418925 6.074914 6.474096 16 17 18 19 16 H 0.000000 17 S 5.072696 0.000000 18 O 3.907711 1.615294 0.000000 19 O 6.245872 1.450293 2.569418 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 0.194883 0.090564 1.890744 2 6 0 0.002106 1.102675 0.866193 3 6 0 -1.233412 0.921669 0.074885 4 6 0 -1.533949 -0.501518 -0.238268 5 6 0 -0.469576 -1.464852 0.205503 6 6 0 -0.056283 -1.210817 1.570642 7 1 0 0.540101 0.422217 2.863619 8 1 0 0.235419 2.128258 1.163982 9 1 0 -0.605123 -2.508886 -0.101395 10 1 0 0.053058 -2.054764 2.234707 11 6 0 -2.648748 -0.938017 -0.827415 12 6 0 -1.987254 1.954636 -0.318017 13 1 0 -1.761906 2.982462 -0.078609 14 1 0 -2.889718 1.847576 -0.901357 15 1 0 -3.453574 -0.284108 -1.136068 16 1 0 -2.844219 -1.980340 -1.041730 17 16 0 1.639380 0.377474 -0.776596 18 8 0 0.946179 -1.035240 -1.141129 19 8 0 2.914982 0.245485 -0.099272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224557 0.8430669 0.8000766 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 341.6209428940 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990837 0.129261 -0.020386 -0.033441 Ang= 15.52 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) = 0.499999152010E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-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 0.000175067 0.037498985 -0.016963993 2 6 0.007313999 -0.020908560 0.014396690 3 6 0.013799082 -0.003964445 -0.008851448 4 6 0.016844521 0.002333399 -0.011030392 5 6 -0.005940426 -0.001169535 0.010651445 6 6 -0.005923675 -0.014263901 -0.036052599 7 1 0.005144910 -0.002904901 0.000450410 8 1 0.003336356 -0.002620793 -0.008052202 9 1 0.008235543 0.003996723 -0.007621708 10 1 0.006164584 -0.000397450 0.000539289 11 6 -0.003857453 -0.001870902 -0.001844953 12 6 -0.003154939 0.002029197 -0.001611048 13 1 0.000194610 -0.000250734 -0.000228866 14 1 0.000242826 0.000113070 0.000650529 15 1 -0.000401406 0.000066685 0.000925470 16 1 0.000003621 0.000238043 -0.000752257 17 16 -0.032925907 -0.051463185 0.010790036 18 8 0.002208702 0.045544023 0.053928679 19 8 -0.011460017 0.007994282 0.000676919 ------------------------------------------------------------------- Cartesian Forces: Max 0.053928679 RMS 0.015754063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060659183 RMS 0.010994789 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= -3.69D-02 DEPred=-3.29D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 5.0454D-01 1.4445D+00 Trust test= 1.12D+00 RLast= 4.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00817 0.01155 0.01197 0.01366 Eigenvalues --- 0.01547 0.01584 0.01994 0.02167 0.02936 Eigenvalues --- 0.02937 0.02976 0.02977 0.03941 0.05029 Eigenvalues --- 0.09100 0.11458 0.12254 0.14298 0.15978 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16561 Eigenvalues --- 0.18053 0.19629 0.22237 0.23235 0.24999 Eigenvalues --- 0.25041 0.26726 0.28650 0.29859 0.31757 Eigenvalues --- 0.32752 0.33108 0.33432 0.35413 0.35802 Eigenvalues --- 0.35804 0.35858 0.35905 0.36019 0.36577 Eigenvalues --- 0.53189 0.58143 0.58910 0.928321000.00000 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=-5.50051075D-02 EMin= 2.79908891D-03 Quartic linear search produced a step of 1.63843. Iteration 1 RMS(Cart)= 0.14268740 RMS(Int)= 0.04874452 Iteration 2 RMS(Cart)= 0.05972776 RMS(Int)= 0.01733259 Iteration 3 RMS(Cart)= 0.01373125 RMS(Int)= 0.01299368 Iteration 4 RMS(Cart)= 0.00017079 RMS(Int)= 0.01299332 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.01299332 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01299332 Iteration 1 RMS(Cart)= 0.00082943 RMS(Int)= 0.00021394 Iteration 2 RMS(Cart)= 0.00009400 RMS(Int)= 0.00022443 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00022687 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00022716 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74579 -0.02790 -0.12646 -0.11294 -0.23960 2.50619 R2 2.57665 0.01871 0.06293 0.04691 0.10983 2.68648 R3 2.04899 0.00231 0.00142 0.01242 0.01384 2.06283 R4 2.79362 -0.00304 -0.08787 0.01767 -0.07107 2.72255 R5 2.06572 -0.00379 -0.03561 -0.00776 -0.04336 2.02235 R6 4.59220 -0.03455 0.00000 0.00000 0.00000 4.59220 R7 2.81172 0.00245 0.00794 0.00897 0.01488 2.82660 R8 2.52805 0.00322 0.00594 0.00937 0.01531 2.54336 R9 2.83952 -0.00853 -0.08490 -0.02138 -0.10742 2.73210 R10 2.52149 0.00481 0.00439 0.01558 0.01997 2.54147 R11 2.73779 -0.02255 -0.18278 -0.06170 -0.24432 2.49347 R12 2.07230 -0.00297 -0.03528 -0.00312 -0.03840 2.03391 R13 3.78056 -0.04463 0.00000 0.00000 0.00000 3.78056 R14 2.03984 0.00167 -0.00157 0.00995 0.00839 2.04823 R15 2.04458 0.00026 0.00114 0.00100 0.00214 2.04672 R16 2.04456 -0.00004 0.00156 -0.00088 0.00068 2.04524 R17 2.03926 -0.00023 -0.00207 -0.00044 -0.00250 2.03676 R18 2.04072 -0.00047 -0.00264 -0.00155 -0.00419 2.03653 R19 3.05246 -0.06066 -0.25298 -0.23178 -0.48356 2.56891 R20 2.74066 -0.01195 -0.01892 -0.02086 -0.03978 2.70088 A1 2.06559 -0.00128 0.06330 -0.00949 0.04214 2.10773 A2 2.05088 0.00360 -0.03107 0.03648 0.01061 2.06150 A3 2.16667 -0.00233 -0.03117 -0.02771 -0.05364 2.11303 A4 1.98562 0.00810 0.07390 0.07192 0.09211 2.07773 A5 2.01874 0.00159 0.06571 0.04045 0.06866 2.08740 A6 2.02536 0.00097 0.06921 0.02049 0.05097 2.07633 A7 1.98077 0.00161 0.02455 0.02492 0.03539 2.01616 A8 2.13366 0.00056 -0.00766 -0.00398 -0.00477 2.12889 A9 2.16872 -0.00217 -0.01682 -0.02079 -0.03081 2.13791 A10 1.99105 -0.00186 0.06118 -0.01912 0.02753 2.01858 A11 2.18290 0.00108 -0.01651 0.00474 -0.00475 2.17815 A12 2.10887 0.00075 -0.04523 0.01449 -0.02395 2.08492 A13 1.94759 0.00964 0.09142 0.07922 0.12020 2.06779 A14 2.02657 0.00205 0.04709 0.05251 0.06273 2.08930 A15 1.73636 -0.00691 -0.01739 -0.09209 -0.09291 1.64345 A16 2.05545 0.00123 0.08016 0.00588 0.03500 2.09045 A17 1.97657 -0.01142 -0.19491 -0.06555 -0.25041 1.72616 A18 1.67452 0.00020 -0.05875 -0.03207 -0.08215 1.59237 A19 2.02764 0.00190 0.03035 0.03410 0.05339 2.08103 A20 2.19338 -0.00391 -0.00206 -0.05519 -0.05194 2.14144 A21 2.06177 0.00200 -0.02828 0.02036 -0.00254 2.05923 A22 2.15284 -0.00027 -0.00676 0.00026 -0.00651 2.14633 A23 2.15743 0.00037 0.00558 0.00130 0.00686 2.16429 A24 1.97290 -0.00009 0.00117 -0.00155 -0.00040 1.97249 A25 2.15629 -0.00038 -0.00415 -0.00209 -0.00625 2.15004 A26 2.15677 0.00036 0.00409 0.00193 0.00602 2.16279 A27 1.97010 0.00001 0.00005 0.00013 0.00017 1.97027 A28 1.98587 0.01739 0.06371 0.10395 0.16767 2.15354 A29 1.91729 0.00916 -0.02909 0.08946 0.04729 1.96458 D1 0.75267 -0.00998 -0.21639 -0.09006 -0.30960 0.44307 D2 -3.12085 0.00330 0.02946 0.07861 0.11300 -3.00785 D3 -2.39839 -0.01145 -0.16992 -0.17156 -0.34589 -2.74428 D4 0.01128 0.00183 0.07593 -0.00289 0.07671 0.08799 D5 0.02393 -0.00205 0.04192 -0.04747 -0.00557 0.01837 D6 3.13446 -0.00219 0.04181 -0.07543 -0.03418 3.10028 D7 -3.10752 -0.00051 -0.00809 0.03949 0.03141 -3.07611 D8 0.00301 -0.00065 -0.00820 0.01152 0.00279 0.00580 D9 -0.68179 0.00886 0.17669 0.11494 0.29531 -0.38649 D10 2.46736 0.00812 0.16952 0.09313 0.26584 2.73320 D11 -3.08857 -0.00476 -0.06831 -0.06322 -0.13216 3.06245 D12 0.06058 -0.00550 -0.07547 -0.08504 -0.16163 -0.10104 D13 -0.08630 0.00036 0.03557 -0.03421 0.00336 -0.08295 D14 3.02629 -0.00066 0.00066 -0.02970 -0.02786 2.99843 D15 3.04755 0.00113 0.04298 -0.01180 0.03313 3.08068 D16 -0.12305 0.00011 0.00807 -0.00729 0.00191 -0.12113 D17 -0.01583 0.00063 0.00591 0.01684 0.02234 0.00651 D18 3.13472 0.00084 0.00771 0.02129 0.02858 -3.11988 D19 3.13416 -0.00021 -0.00233 -0.00758 -0.00949 3.12466 D20 0.00152 0.00000 -0.00053 -0.00313 -0.00325 -0.00172 D21 0.82866 -0.01121 -0.19314 -0.09697 -0.29858 0.53007 D22 -3.03267 0.00466 0.06345 0.06804 0.13697 -2.89570 D23 -1.26172 0.00175 0.00058 -0.00372 0.00329 -1.25842 D24 -2.28529 -0.01024 -0.15998 -0.10112 -0.26944 -2.55474 D25 0.13657 0.00563 0.09661 0.06389 0.16611 0.30267 D26 1.90752 0.00272 0.03374 -0.00787 0.03244 1.93995 D27 -0.00211 -0.00027 -0.00166 -0.01157 -0.01369 -0.01580 D28 -3.13846 -0.00008 0.00828 -0.01304 -0.00521 3.13951 D29 3.10865 -0.00139 -0.03834 -0.00731 -0.04519 3.06346 D30 -0.02770 -0.00121 -0.02840 -0.00877 -0.03672 -0.06442 D31 -0.81165 0.01052 0.16614 0.12133 0.29817 -0.51348 D32 2.35856 0.01076 0.16584 0.14853 0.32643 2.68499 D33 3.06271 -0.00609 -0.07700 -0.06846 -0.15022 2.91249 D34 -0.05027 -0.00586 -0.07730 -0.04125 -0.12197 -0.17223 D35 1.13054 0.00113 0.08985 0.01716 0.09614 1.22667 D36 -1.98244 0.00136 0.08955 0.04436 0.12439 -1.85805 D37 1.30238 -0.00280 0.13683 -0.24340 -0.10017 1.20220 D38 -0.76657 -0.00521 0.12853 -0.25474 -0.12018 -0.88674 D39 -2.92517 -0.00205 0.16676 -0.21584 -0.06306 -2.98823 D40 1.74783 -0.00891 0.09279 -0.36939 -0.27660 1.47123 Item Value Threshold Converged? Maximum Force 0.060627 0.000450 NO RMS Force 0.009330 0.000300 NO Maximum Displacement 0.826777 0.001800 NO RMS Displacement 0.196907 0.001200 NO Predicted change in Energy=-6.392523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671943 -0.040642 1.511759 2 6 0 0.207190 1.031176 0.884013 3 6 0 -1.069635 0.954722 0.221048 4 6 0 -1.523808 -0.422431 -0.145714 5 6 0 -0.577564 -1.483903 0.115325 6 6 0 0.260589 -1.345320 1.124949 7 1 0 1.410247 0.106009 2.302324 8 1 0 0.619357 1.993656 1.105469 9 1 0 -0.731517 -2.455203 -0.322043 10 1 0 0.648511 -2.243744 1.590928 11 6 0 -2.743566 -0.726500 -0.623682 12 6 0 -1.811519 2.050302 -0.025371 13 1 0 -1.502108 3.045998 0.247616 14 1 0 -2.778238 2.027428 -0.501118 15 1 0 -3.519678 0.014069 -0.772912 16 1 0 -3.058145 -1.728072 -0.886841 17 16 0 1.275998 0.223912 -1.143624 18 8 0 0.646173 -0.957896 -1.377368 19 8 0 2.476874 0.337014 -0.376915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326218 0.000000 3 C 2.385325 1.440711 0.000000 4 C 2.777463 2.483881 1.495774 0.000000 5 C 2.365227 2.744512 2.490021 1.445767 0.000000 6 C 1.421625 2.389275 2.806551 2.377053 1.319487 7 H 1.091601 2.077231 3.346915 3.857567 3.355917 8 H 2.075140 1.070183 2.171239 3.463538 3.808730 9 H 3.341053 3.806650 3.469418 2.188830 1.076297 10 H 2.204648 3.379289 3.880564 3.324466 2.063497 11 C 4.086099 3.750937 2.518357 1.344886 2.410675 12 C 3.591991 2.437372 1.345887 2.492322 3.746071 13 H 3.981445 2.717758 2.135690 3.490728 4.625180 14 H 4.498037 3.438588 2.142790 2.775197 4.189560 15 H 4.774138 4.203504 2.806331 2.137149 3.418906 16 H 4.744919 4.627287 3.518377 2.146662 2.686492 17 S 2.736042 2.430090 2.810410 3.041792 2.817317 18 O 3.031348 3.043510 3.026059 2.551962 2.000586 19 O 2.639600 2.687613 3.649225 4.078684 3.589934 6 7 8 9 10 6 C 0.000000 7 H 2.194147 0.000000 8 H 3.358251 2.370903 0.000000 9 H 2.076030 4.246676 4.863640 0.000000 10 H 1.083875 2.570538 4.265217 2.368259 0.000000 11 C 3.530665 5.148664 4.658160 2.669783 4.325819 12 C 4.140908 4.424728 2.681635 4.642628 5.206055 13 H 4.812534 4.620300 2.518720 5.584043 5.866090 14 H 4.822239 5.393936 3.758446 4.931036 5.861926 15 H 4.442998 5.811169 4.957690 3.751590 5.297099 16 H 3.899717 5.788018 5.598623 2.502182 4.488269 17 S 2.939383 3.450577 2.936254 3.447140 3.736421 18 O 2.561320 3.905872 3.857052 2.292088 3.234840 19 O 3.161924 2.892988 2.896945 4.253617 3.725000 11 12 13 14 15 11 C 0.000000 12 C 2.989534 0.000000 13 H 4.065970 1.077807 0.000000 14 H 2.756872 1.077684 1.796273 0.000000 15 H 1.083080 2.760954 3.782150 2.162688 0.000000 16 H 1.082294 4.070911 5.147814 3.785619 1.805837 17 S 4.162994 3.757520 4.197331 4.483560 4.814558 18 O 3.480217 4.113077 4.825645 4.626722 4.320231 19 O 5.333380 4.631334 4.853961 5.521696 6.018284 16 17 18 19 16 H 0.000000 17 S 4.760355 0.000000 18 O 3.815201 1.359407 0.000000 19 O 5.929674 1.429243 2.455435 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 0.605529 0.265437 1.658093 2 6 0 0.119253 1.194375 0.846019 3 6 0 -1.108080 0.932047 0.138570 4 6 0 -1.459053 -0.512255 -0.029212 5 6 0 -0.471131 -1.455623 0.444399 6 6 0 0.294286 -1.107670 1.461312 7 1 0 1.284398 0.580929 2.452571 8 1 0 0.461095 2.204690 0.933772 9 1 0 -0.541945 -2.490811 0.158416 10 1 0 0.703942 -1.895726 2.082550 11 6 0 -2.627766 -0.966644 -0.515380 12 6 0 -1.895220 1.924850 -0.315484 13 1 0 -1.660835 2.969042 -0.187446 14 1 0 -2.828084 1.764789 -0.830799 15 1 0 -3.434561 -0.311089 -0.819342 16 1 0 -2.867565 -2.015455 -0.633064 17 16 0 1.354815 0.156689 -0.971103 18 8 0 0.809440 -1.086173 -1.047575 19 8 0 2.498010 0.466110 -0.171041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958820 0.9867744 0.9038021 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2145074481 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997476 0.042024 -0.057126 -0.003437 Ang= 8.14 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) = 0.366991434786E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0011 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 0.023784672 -0.030290464 0.043428686 2 6 -0.015870907 0.038227000 -0.004331157 3 6 -0.029741782 0.004705782 -0.021717390 4 6 -0.025574890 0.019873569 -0.014841485 5 6 -0.038278558 -0.030024189 -0.023679996 6 6 0.036864478 -0.013251103 0.053065164 7 1 0.006883672 -0.007057199 0.000359296 8 1 0.003606017 0.014378934 -0.000740176 9 1 -0.006029268 -0.009686803 -0.007881745 10 1 0.011065916 0.000680194 0.004818842 11 6 -0.000066454 0.006060349 0.000744213 12 6 0.001420386 -0.002750274 0.000006688 13 1 0.000383745 0.000640423 0.000065860 14 1 -0.000454291 -0.000446004 -0.000016848 15 1 0.000494954 -0.000896115 -0.000197408 16 1 0.001251323 0.001132839 0.000403922 17 16 0.056911716 0.073946097 0.013790675 18 8 -0.042590849 -0.074531895 -0.034735463 19 8 0.015940119 0.009288859 -0.008541680 ------------------------------------------------------------------- Cartesian Forces: Max 0.074531895 RMS 0.024286609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112557024 RMS 0.018934328 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= -1.33D-02 DEPred=-6.39D-02 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.25D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00778 0.00893 0.01189 0.01284 Eigenvalues --- 0.01505 0.01691 0.01936 0.02162 0.02938 Eigenvalues --- 0.02938 0.02976 0.02977 0.03060 0.03470 Eigenvalues --- 0.11556 0.13570 0.14904 0.15287 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16752 Eigenvalues --- 0.19803 0.22113 0.22889 0.23614 0.24989 Eigenvalues --- 0.25027 0.28842 0.30210 0.32259 0.32764 Eigenvalues --- 0.33113 0.33489 0.35318 0.35463 0.35804 Eigenvalues --- 0.35820 0.35904 0.35937 0.36021 0.42558 Eigenvalues --- 0.54573 0.58144 0.58907 0.927641000.00000 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=-3.65136743D-02 EMin= 3.37037389D-03 Quartic linear search produced a step of -0.38769. Iteration 1 RMS(Cart)= 0.09188568 RMS(Int)= 0.01310212 Iteration 2 RMS(Cart)= 0.02213303 RMS(Int)= 0.00338179 Iteration 3 RMS(Cart)= 0.00115145 RMS(Int)= 0.00326097 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00326097 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00326097 Iteration 1 RMS(Cart)= 0.00010833 RMS(Int)= 0.00002530 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002669 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50619 0.06880 0.09289 0.04303 0.13638 2.64257 R2 2.68648 0.01101 -0.04258 0.03322 -0.00911 2.67737 R3 2.06283 0.00397 -0.00537 0.00958 0.00422 2.06704 R4 2.72255 0.03146 0.02755 0.03872 0.06619 2.78874 R5 2.02235 0.01417 0.01681 0.01252 0.02933 2.05168 R6 4.59220 0.02425 0.00000 0.00000 0.00000 4.59220 R7 2.82660 -0.00298 -0.00577 -0.00293 -0.00919 2.81741 R8 2.54336 -0.00283 -0.00593 0.00129 -0.00465 2.53871 R9 2.73210 0.03805 0.04164 0.03871 0.08003 2.81213 R10 2.54147 -0.00329 -0.00774 0.00277 -0.00497 2.53649 R11 2.49347 0.07726 0.09472 0.06942 0.16391 2.65738 R12 2.03391 0.01281 0.01489 0.01238 0.02727 2.06117 R13 3.78056 0.02330 0.00000 0.00000 0.00000 3.78056 R14 2.04823 0.00547 -0.00325 0.01026 0.00701 2.05523 R15 2.04672 -0.00094 -0.00083 -0.00075 -0.00158 2.04515 R16 2.04524 -0.00151 -0.00026 -0.00207 -0.00234 2.04290 R17 2.03676 0.00072 0.00097 0.00052 0.00149 2.03825 R18 2.03653 0.00042 0.00163 -0.00030 0.00132 2.03785 R19 2.56891 0.11256 0.18747 0.03575 0.22330 2.79221 R20 2.70088 0.00955 0.01542 -0.00322 0.01220 2.71308 A1 2.10773 -0.00854 -0.01634 -0.00079 -0.01423 2.09350 A2 2.06150 0.01173 -0.00411 0.03121 0.02500 2.08650 A3 2.11303 -0.00337 0.02079 -0.03318 -0.01440 2.09863 A4 2.07773 0.01056 -0.03571 0.06045 0.03827 2.11600 A5 2.08740 -0.00153 -0.02662 0.02241 0.00401 2.09141 A6 2.07633 -0.00822 -0.01976 -0.00445 -0.01613 2.06020 A7 2.01616 0.00197 -0.01372 0.01558 0.00472 2.02088 A8 2.12889 -0.00007 0.00185 -0.00276 -0.00227 2.12663 A9 2.13791 -0.00187 0.01195 -0.01314 -0.00256 2.13535 A10 2.01858 0.00207 -0.01067 0.00696 -0.00103 2.01755 A11 2.17815 -0.00677 0.00184 -0.01359 -0.01312 2.16502 A12 2.08492 0.00485 0.00929 0.00707 0.01501 2.09993 A13 2.06779 0.00857 -0.04660 0.06074 0.02848 2.09627 A14 2.08930 -0.00932 -0.02432 -0.01045 -0.02598 2.06332 A15 1.64345 -0.01217 0.03602 -0.10082 -0.06959 1.57386 A16 2.09045 0.00204 -0.01357 0.01574 0.01568 2.10612 A17 1.72616 0.00017 0.09708 -0.09644 -0.00249 1.72368 A18 1.59237 0.00669 0.03185 -0.03732 -0.00573 1.58665 A19 2.08103 -0.01309 -0.02070 0.00056 -0.01783 2.06320 A20 2.14144 -0.00320 0.02013 -0.03875 -0.02027 2.12117 A21 2.05923 0.01617 0.00098 0.03542 0.03496 2.09419 A22 2.14633 0.00111 0.00253 0.00175 0.00428 2.15061 A23 2.16429 -0.00141 -0.00266 -0.00217 -0.00482 2.15947 A24 1.97249 0.00030 0.00016 0.00041 0.00057 1.97307 A25 2.15004 0.00013 0.00242 -0.00123 0.00119 2.15123 A26 2.16279 -0.00049 -0.00233 0.00019 -0.00214 2.16065 A27 1.97027 0.00036 -0.00007 0.00100 0.00093 1.97120 A28 2.15354 0.02827 -0.06500 0.09685 0.03184 2.18538 A29 1.96458 0.02394 -0.01833 0.07155 0.05148 2.01606 D1 0.44307 -0.00030 0.12003 -0.17377 -0.05197 0.39110 D2 -3.00785 0.00113 -0.04381 0.10792 0.06490 -2.94295 D3 -2.74428 -0.00466 0.13410 -0.24277 -0.10845 -2.85273 D4 0.08799 -0.00322 -0.02974 0.03893 0.00842 0.09641 D5 0.01837 -0.00230 0.00216 -0.00889 -0.00790 0.01047 D6 3.10028 -0.00420 0.01325 -0.06355 -0.05155 3.04873 D7 -3.07611 0.00179 -0.01218 0.06043 0.04794 -3.02817 D8 0.00580 -0.00011 -0.00108 0.00578 0.00429 0.01009 D9 -0.38649 -0.00158 -0.11449 0.17800 0.06355 -0.32294 D10 2.73320 0.00008 -0.10306 0.16168 0.05864 2.79185 D11 3.06245 -0.00417 0.05124 -0.10660 -0.05467 3.00778 D12 -0.10104 -0.00251 0.06266 -0.12291 -0.05958 -0.16062 D13 -0.08295 -0.00040 -0.00130 -0.02722 -0.02845 -0.11139 D14 2.99843 0.00272 0.01080 -0.01852 -0.00798 2.99045 D15 3.08068 -0.00209 -0.01284 -0.01096 -0.02352 3.05716 D16 -0.12113 0.00103 -0.00074 -0.00226 -0.00305 -0.12418 D17 0.00651 -0.00076 -0.00866 0.01289 0.00442 0.01093 D18 -3.11988 -0.00072 -0.01108 0.01628 0.00539 -3.11449 D19 3.12466 0.00106 0.00368 -0.00420 -0.00072 3.12395 D20 -0.00172 0.00111 0.00126 -0.00081 0.00025 -0.00147 D21 0.53007 0.00104 0.11576 -0.14206 -0.02462 0.50545 D22 -2.89570 0.00644 -0.05310 0.11754 0.06117 -2.83454 D23 -1.25842 0.00613 -0.00128 0.01506 0.01432 -1.24411 D24 -2.55474 -0.00148 0.10446 -0.14950 -0.04326 -2.59799 D25 0.30267 0.00392 -0.06440 0.11010 0.04253 0.34520 D26 1.93995 0.00361 -0.01258 0.00763 -0.00432 1.93563 D27 -0.01580 -0.00138 0.00531 -0.01643 -0.01094 -0.02674 D28 3.13951 -0.00173 0.00202 -0.01565 -0.01344 3.12607 D29 3.06346 0.00174 0.01752 -0.00746 0.00987 3.07333 D30 -0.06442 0.00140 0.01424 -0.00668 0.00737 -0.05705 D31 -0.51348 0.00444 -0.11560 0.16840 0.04976 -0.46371 D32 2.68499 0.00686 -0.12655 0.22297 0.09457 2.77955 D33 2.91249 0.00093 0.05824 -0.08700 -0.03130 2.88119 D34 -0.17223 0.00335 0.04729 -0.03243 0.01351 -0.15873 D35 1.22667 -0.00749 -0.03727 0.01056 -0.02653 1.20014 D36 -1.85805 -0.00506 -0.04823 0.06513 0.01827 -1.83977 D37 1.20220 0.01208 0.03884 0.04096 0.07745 1.27965 D38 -0.88674 0.00595 0.04659 0.01764 0.06272 -0.82403 D39 -2.98823 0.00255 0.02445 0.02014 0.04814 -2.94009 D40 1.47123 0.03289 0.10723 0.17360 0.28083 1.75206 Item Value Threshold Converged? Maximum Force 0.112655 0.000450 NO RMS Force 0.018808 0.000300 NO Maximum Displacement 0.572342 0.001800 NO RMS Displacement 0.106231 0.001200 NO Predicted change in Energy=-4.090640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687367 -0.096272 1.616541 2 6 0 0.162254 1.020135 0.958224 3 6 0 -1.115572 0.944670 0.223872 4 6 0 -1.576734 -0.426641 -0.136193 5 6 0 -0.618528 -1.525826 0.160671 6 6 0 0.292718 -1.399211 1.224189 7 1 0 1.472339 0.039307 2.366144 8 1 0 0.596352 2.000733 1.127758 9 1 0 -0.766684 -2.486734 -0.333684 10 1 0 0.747289 -2.286376 1.659090 11 6 0 -2.785021 -0.701934 -0.651852 12 6 0 -1.829871 2.043685 -0.070645 13 1 0 -1.518044 3.041022 0.196663 14 1 0 -2.778053 2.023112 -0.583906 15 1 0 -3.540279 0.052819 -0.828447 16 1 0 -3.109040 -1.696737 -0.923999 17 16 0 1.317942 0.337821 -1.067651 18 8 0 0.563933 -0.905689 -1.329148 19 8 0 2.698734 0.402688 -0.679786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398388 0.000000 3 C 2.504731 1.475740 0.000000 4 C 2.882251 2.512964 1.490910 0.000000 5 C 2.422508 2.779861 2.520793 1.488118 0.000000 6 C 1.416806 2.437415 2.911648 2.508262 1.406225 7 H 1.093832 2.158839 3.479410 3.971856 3.418403 8 H 2.155138 1.085704 2.205212 3.494569 3.853285 9 H 3.410565 3.850985 3.493870 2.222423 1.090726 10 H 2.191337 3.430232 3.996218 3.476023 2.165445 11 C 4.191648 3.774161 2.503049 1.342255 2.456152 12 C 3.709784 2.464708 1.343427 2.484127 3.776541 13 H 4.089316 2.736304 2.134811 3.484097 4.654732 14 H 4.619837 3.468362 2.139950 2.764943 4.220534 15 H 4.886020 4.223346 2.789620 2.136495 3.465127 16 H 4.840304 4.650325 3.502650 2.140501 2.721832 17 S 2.791227 2.430090 2.821043 3.135469 2.954974 18 O 3.057364 3.016988 2.942182 2.497015 2.000586 19 O 3.093166 3.081891 3.957180 4.388953 3.928074 6 7 8 9 10 6 C 0.000000 7 H 2.182865 0.000000 8 H 3.414836 2.479545 0.000000 9 H 2.175318 4.322405 4.912335 0.000000 10 H 1.087583 2.536616 4.322545 2.510659 0.000000 11 C 3.671267 5.270944 4.680288 2.713010 4.508672 12 C 4.246823 4.567282 2.706394 4.660928 5.327585 13 H 4.904114 4.760182 2.533734 5.603740 5.970896 14 H 4.940763 5.541129 3.783768 4.944384 6.002563 15 H 4.584056 5.944068 4.973210 3.793013 5.481142 16 H 4.034252 5.901519 5.622358 2.541495 4.678814 17 S 3.053014 3.450203 2.847067 3.586431 3.827163 18 O 2.614698 3.920893 3.805880 2.293729 3.296889 19 O 3.558212 3.303601 3.200152 4.525226 4.063193 11 12 13 14 15 11 C 0.000000 12 C 2.964546 0.000000 13 H 4.041650 1.078597 0.000000 14 H 2.725902 1.078383 1.798069 0.000000 15 H 1.082245 2.731906 3.750953 2.126698 0.000000 16 H 1.081058 4.044162 5.121867 3.750000 1.804451 17 S 4.253032 3.716546 4.116868 4.455490 4.872449 18 O 3.422826 4.001616 4.715852 4.505789 4.244290 19 O 5.593973 4.855120 5.050761 5.712282 6.250584 16 17 18 19 16 H 0.000000 17 S 4.874241 0.000000 18 O 3.778973 1.477575 0.000000 19 O 6.180410 1.435701 2.586677 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 0.589490 -0.182348 1.776635 2 6 0 0.102555 0.958815 1.131555 3 6 0 -1.118615 0.908042 0.304527 4 6 0 -1.540043 -0.448821 -0.147281 5 6 0 -0.595408 -1.554159 0.169558 6 6 0 0.236080 -1.469074 1.300424 7 1 0 1.317443 -0.075214 2.586001 8 1 0 0.514268 1.933605 1.374515 9 1 0 -0.698837 -2.493178 -0.375627 10 1 0 0.666537 -2.371786 1.727804 11 6 0 -2.705670 -0.708459 -0.760103 12 6 0 -1.820147 2.014600 0.007578 13 1 0 -1.537545 3.001046 0.339894 14 1 0 -2.728885 2.010917 -0.573018 15 1 0 -3.453308 0.048720 -0.957516 16 1 0 -3.000109 -1.692233 -1.098008 17 16 0 1.406710 0.373759 -0.833700 18 8 0 0.684952 -0.861580 -1.202796 19 8 0 2.755502 0.429881 -0.344979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5432851 0.9191487 0.8550835 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2428073108 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994308 -0.104590 0.002481 0.020143 Ang= -12.23 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) = 0.883257170699E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 -0.009792700 0.015700720 -0.008330256 2 6 0.009344066 -0.019443426 0.000817585 3 6 -0.000077463 -0.001318372 0.002436796 4 6 0.002324874 -0.003149527 0.001930155 5 6 0.013371937 0.002916679 0.018043982 6 6 -0.019457554 -0.002831426 -0.017637811 7 1 -0.000424352 -0.001688796 -0.001907767 8 1 -0.002772124 0.001779738 0.002505957 9 1 -0.002234735 0.000174029 0.001804993 10 1 0.001418415 0.003029073 -0.001266646 11 6 0.001660742 0.001353892 0.001126853 12 6 0.002637237 -0.000516688 0.001006562 13 1 0.000064283 0.000340764 0.000174515 14 1 -0.000073774 -0.000137065 -0.000524049 15 1 0.000470635 -0.000396435 -0.000676584 16 1 0.000480301 0.000254092 0.000457554 17 16 0.001091947 -0.011791774 -0.001186451 18 8 0.007421826 0.013481090 0.003224876 19 8 -0.005453560 0.002243433 -0.002000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.019457554 RMS 0.006758461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027001118 RMS 0.004283927 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= -2.79D-02 DEPred=-4.09D-02 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 8.4853D-01 1.5771D+00 Trust test= 6.81D-01 RLast= 5.26D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00768 0.00840 0.01176 0.01285 Eigenvalues --- 0.01495 0.01655 0.01927 0.02147 0.02923 Eigenvalues --- 0.02938 0.02939 0.02977 0.02980 0.03380 Eigenvalues --- 0.11675 0.13926 0.15064 0.15707 0.15888 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16652 Eigenvalues --- 0.19933 0.22372 0.23025 0.23976 0.24968 Eigenvalues --- 0.25058 0.28845 0.30232 0.32397 0.32574 Eigenvalues --- 0.33020 0.33317 0.35073 0.35493 0.35804 Eigenvalues --- 0.35825 0.35905 0.35951 0.36023 0.48241 Eigenvalues --- 0.57908 0.58346 0.59402 0.928961000.00000 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=-4.47559241D-03 EMin= 3.40843760D-03 Quartic linear search produced a step of -0.15211. Iteration 1 RMS(Cart)= 0.05730830 RMS(Int)= 0.00373933 Iteration 2 RMS(Cart)= 0.00351037 RMS(Int)= 0.00075723 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00075721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075721 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64257 -0.02138 -0.02074 -0.03633 -0.05661 2.58595 R2 2.67737 -0.00264 0.00139 0.00776 0.00909 2.68647 R3 2.06704 -0.00182 -0.00064 -0.00106 -0.00170 2.06534 R4 2.78874 -0.00625 -0.01007 -0.00233 -0.01198 2.77677 R5 2.05168 0.00089 -0.00446 0.00686 0.00240 2.05408 R6 4.59220 -0.00044 0.00000 0.00000 0.00000 4.59220 R7 2.81741 -0.00340 0.00140 -0.00809 -0.00662 2.81079 R8 2.53871 -0.00180 0.00071 -0.00223 -0.00152 2.53719 R9 2.81213 -0.00564 -0.01217 -0.00033 -0.01284 2.79930 R10 2.53649 -0.00295 0.00076 -0.00342 -0.00266 2.53383 R11 2.65738 -0.02700 -0.02493 -0.04528 -0.07073 2.58666 R12 2.06117 -0.00067 -0.00415 0.00277 -0.00138 2.05980 R13 3.78056 0.00335 0.00000 0.00000 0.00000 3.78056 R14 2.05523 -0.00238 -0.00107 -0.00202 -0.00309 2.05214 R15 2.04515 -0.00049 0.00024 -0.00144 -0.00120 2.04394 R16 2.04290 -0.00049 0.00036 -0.00188 -0.00152 2.04138 R17 2.03825 0.00038 -0.00023 0.00107 0.00084 2.03909 R18 2.03785 0.00032 -0.00020 0.00065 0.00045 2.03830 R19 2.79221 -0.01089 -0.03397 -0.00874 -0.04272 2.74949 R20 2.71308 -0.00568 -0.00186 -0.00625 -0.00811 2.70497 A1 2.09350 0.00167 0.00216 -0.00141 0.00176 2.09526 A2 2.08650 0.00053 -0.00380 0.01683 0.01242 2.09891 A3 2.09863 -0.00230 0.00219 -0.01868 -0.01699 2.08163 A4 2.11600 -0.00071 -0.00582 -0.00080 -0.00871 2.10729 A5 2.09141 0.00158 -0.00061 -0.00028 -0.00556 2.08585 A6 2.06020 -0.00122 0.00245 -0.02291 -0.02445 2.03575 A7 2.02088 -0.00216 -0.00072 -0.00552 -0.00537 2.01552 A8 2.12663 -0.00118 0.00034 -0.00296 -0.00310 2.12353 A9 2.13535 0.00335 0.00039 0.00879 0.00871 2.14406 A10 2.01755 -0.00150 0.00016 -0.00446 -0.00424 2.01331 A11 2.16502 0.00069 0.00200 -0.00154 0.00044 2.16546 A12 2.09993 0.00081 -0.00228 0.00616 0.00386 2.10379 A13 2.09627 0.00050 -0.00433 0.00764 0.00305 2.09932 A14 2.06332 -0.00043 0.00395 -0.01140 -0.00706 2.05626 A15 1.57386 -0.00110 0.01059 -0.01471 -0.00401 1.56985 A16 2.10612 -0.00014 -0.00238 0.00406 0.00197 2.10810 A17 1.72368 -0.00101 0.00038 -0.01129 -0.01095 1.71272 A18 1.58665 0.00246 0.00087 0.02370 0.02462 1.61127 A19 2.06320 0.00190 0.00271 -0.00093 0.00177 2.06497 A20 2.12117 -0.00284 0.00308 -0.02274 -0.01972 2.10144 A21 2.09419 0.00083 -0.00532 0.02066 0.01528 2.10947 A22 2.15061 0.00062 -0.00065 0.00394 0.00328 2.15388 A23 2.15947 -0.00079 0.00073 -0.00492 -0.00420 2.15527 A24 1.97307 0.00016 -0.00009 0.00107 0.00097 1.97403 A25 2.15123 0.00011 -0.00018 0.00026 0.00008 2.15131 A26 2.16065 -0.00022 0.00033 -0.00114 -0.00082 2.15983 A27 1.97120 0.00011 -0.00014 0.00096 0.00081 1.97201 A28 2.18538 0.00674 -0.00484 0.05483 0.04998 2.23537 A29 2.01606 0.00545 -0.00783 0.05681 0.04919 2.06525 D1 0.39110 0.00127 0.00790 0.03167 0.03933 0.43043 D2 -2.94295 -0.00098 -0.00987 -0.11745 -0.12786 -3.07081 D3 -2.85273 0.00009 0.01650 -0.00591 0.01038 -2.84235 D4 0.09641 -0.00216 -0.00128 -0.15502 -0.15681 -0.06040 D5 0.01047 -0.00048 0.00120 -0.01798 -0.01708 -0.00661 D6 3.04873 -0.00163 0.00784 -0.05013 -0.04217 3.00656 D7 -3.02817 0.00053 -0.00729 0.01775 0.00986 -3.01832 D8 0.01009 -0.00061 -0.00065 -0.01440 -0.01523 -0.00514 D9 -0.32294 -0.00021 -0.00967 -0.03228 -0.04168 -0.36462 D10 2.79185 0.00017 -0.00892 -0.01920 -0.02776 2.76409 D11 3.00778 0.00170 0.00832 0.11188 0.11894 3.12672 D12 -0.16062 0.00209 0.00906 0.12496 0.13286 -0.02776 D13 -0.11139 0.00065 0.00433 0.02327 0.02746 -0.08393 D14 2.99045 0.00084 0.00121 0.02798 0.02920 3.01965 D15 3.05716 0.00033 0.00358 0.01031 0.01356 3.07072 D16 -0.12418 0.00053 0.00046 0.01503 0.01529 -0.10889 D17 0.01093 -0.00024 -0.00067 -0.00809 -0.00889 0.00205 D18 -3.11449 -0.00051 -0.00082 -0.01445 -0.01539 -3.12988 D19 3.12395 0.00008 0.00011 0.00561 0.00584 3.12979 D20 -0.00147 -0.00019 -0.00004 -0.00074 -0.00066 -0.00213 D21 0.50545 -0.00010 0.00375 -0.01048 -0.00662 0.49883 D22 -2.83454 -0.00054 -0.00930 -0.00836 -0.01747 -2.85201 D23 -1.24411 0.00166 -0.00218 0.01049 0.00816 -1.23595 D24 -2.59799 -0.00029 0.00658 -0.01483 -0.00821 -2.60621 D25 0.34520 -0.00073 -0.00647 -0.01271 -0.01907 0.32614 D26 1.93563 0.00147 0.00066 0.00614 0.00656 1.94220 D27 -0.02674 0.00055 0.00166 0.01226 0.01386 -0.01287 D28 3.12607 0.00010 0.00204 0.00064 0.00262 3.12869 D29 3.07333 0.00071 -0.00150 0.01695 0.01551 3.08884 D30 -0.05705 0.00026 -0.00112 0.00533 0.00427 -0.05278 D31 -0.46371 -0.00051 -0.00757 0.00692 -0.00073 -0.46444 D32 2.77955 0.00084 -0.01438 0.04120 0.02663 2.80618 D33 2.88119 -0.00003 0.00476 0.00651 0.01148 2.89267 D34 -0.15873 0.00132 -0.00205 0.04078 0.03884 -0.11989 D35 1.20014 -0.00230 0.00404 -0.01550 -0.01136 1.18878 D36 -1.83977 -0.00095 -0.00278 0.01877 0.01600 -1.82378 D37 1.27965 -0.00105 -0.01178 -0.01145 -0.02339 1.25626 D38 -0.82403 -0.00126 -0.00954 -0.01549 -0.02482 -0.84885 D39 -2.94009 -0.00147 -0.00732 -0.02285 -0.03019 -2.97028 D40 1.75206 0.00122 -0.04272 0.21241 0.16969 1.92175 Item Value Threshold Converged? Maximum Force 0.026969 0.000450 NO RMS Force 0.004317 0.000300 NO Maximum Displacement 0.386860 0.001800 NO RMS Displacement 0.056728 0.001200 NO Predicted change in Energy=-3.384694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653457 -0.094303 1.620426 2 6 0 0.171823 0.997370 0.950445 3 6 0 -1.107975 0.932865 0.231349 4 6 0 -1.571881 -0.433904 -0.127968 5 6 0 -0.626413 -1.528867 0.190576 6 6 0 0.250920 -1.401690 1.233516 7 1 0 1.439225 0.022664 2.371017 8 1 0 0.535750 1.988238 1.209768 9 1 0 -0.785503 -2.494142 -0.290077 10 1 0 0.721908 -2.274952 1.674951 11 6 0 -2.771654 -0.703657 -0.662430 12 6 0 -1.808572 2.040130 -0.061497 13 1 0 -1.483580 3.033896 0.205223 14 1 0 -2.755420 2.031025 -0.578041 15 1 0 -3.515417 0.053917 -0.869246 16 1 0 -3.094545 -1.699050 -0.930532 17 16 0 1.327756 0.328403 -1.079737 18 8 0 0.584640 -0.907085 -1.275398 19 8 0 2.736585 0.489713 -0.884503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368428 0.000000 3 C 2.467236 1.469402 0.000000 4 C 2.850323 2.500405 1.487405 0.000000 5 C 2.395937 2.756167 2.508722 1.481325 0.000000 6 C 1.421617 2.416997 2.881159 2.472418 1.368799 7 H 1.092932 2.138782 3.448895 3.939561 3.380596 8 H 2.125905 1.086973 2.184708 3.478279 3.841797 9 H 3.388193 3.827012 3.481415 2.211165 1.089997 10 H 2.182405 3.396409 3.965167 3.449847 2.139622 11 C 4.161025 3.762833 2.498974 1.340847 2.451662 12 C 3.666914 2.456285 1.342621 2.486220 3.768127 13 H 4.044176 2.728214 2.134501 3.484889 4.642602 14 H 4.579379 3.460269 2.138958 2.771138 4.218563 15 H 4.857978 4.218663 2.789199 2.136538 3.460458 16 H 4.809379 4.634427 3.496198 2.136167 2.716159 17 S 2.815003 2.430090 2.831450 3.145612 2.980256 18 O 3.008512 2.958334 2.919015 2.488188 2.000586 19 O 3.309859 3.194176 4.027674 4.470827 4.066967 6 7 8 9 10 6 C 0.000000 7 H 2.175951 0.000000 8 H 3.401956 2.455249 0.000000 9 H 2.142185 4.285457 4.907848 0.000000 10 H 1.085947 2.505612 4.292533 2.486295 0.000000 11 C 3.635631 5.240310 4.657290 2.699866 4.487459 12 C 4.214818 4.531609 2.667331 4.653874 5.295141 13 H 4.872402 4.722391 2.486002 5.593911 5.933646 14 H 4.909516 5.506860 3.745650 4.943747 5.975719 15 H 4.552548 5.920199 4.947308 3.778951 5.463652 16 H 3.995456 5.866822 5.599645 2.524685 4.656771 17 S 3.082845 3.466065 2.936692 3.613335 3.838335 18 O 2.578886 3.858897 3.815932 2.316657 3.254913 19 O 3.773850 3.535490 3.387511 4.654228 4.272365 11 12 13 14 15 11 C 0.000000 12 C 2.969346 0.000000 13 H 4.047377 1.079041 0.000000 14 H 2.736032 1.078620 1.799119 0.000000 15 H 1.081608 2.740588 3.763392 2.138072 0.000000 16 H 1.080252 4.048508 5.126981 3.762010 1.803824 17 S 4.247876 3.715289 4.107849 4.452297 4.855510 18 O 3.417868 3.985862 4.690534 4.502754 4.230715 19 O 5.640403 4.872329 5.046798 5.712415 6.267191 16 17 18 19 16 H 0.000000 17 S 4.867194 0.000000 18 O 3.779226 1.454969 0.000000 19 O 6.228554 1.431411 2.595132 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 0.469362 -0.299910 1.796095 2 6 0 0.086388 0.865157 1.189014 3 6 0 -1.103728 0.907559 0.328220 4 6 0 -1.547024 -0.403893 -0.215799 5 6 0 -0.663207 -1.551193 0.095479 6 6 0 0.091202 -1.551347 1.237617 7 1 0 1.166066 -0.279113 2.637920 8 1 0 0.435323 1.815249 1.585348 9 1 0 -0.782931 -2.460086 -0.494157 10 1 0 0.493498 -2.476550 1.639413 11 6 0 -2.682302 -0.585957 -0.905631 12 6 0 -1.747043 2.057614 0.071019 13 1 0 -1.437578 3.010978 0.470592 14 1 0 -2.628644 2.125895 -0.546670 15 1 0 -3.384362 0.209058 -1.117615 16 1 0 -2.989550 -1.540865 -1.306498 17 16 0 1.455130 0.364616 -0.755553 18 8 0 0.718052 -0.824231 -1.155919 19 8 0 2.834974 0.465907 -0.388527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5401056 0.9115108 0.8478083 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2924031340 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999460 -0.025844 0.015515 0.013050 Ang= -3.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672328851380E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 0.006431703 -0.001210070 0.003706210 2 6 -0.002626417 0.005229419 0.006289254 3 6 -0.003874015 0.000702760 -0.005258237 4 6 -0.002408535 0.000631669 -0.000987432 5 6 -0.008398770 -0.007130418 0.000494003 6 6 0.002854131 -0.004263084 0.004822531 7 1 0.000174410 -0.001376442 -0.000050109 8 1 0.001931707 0.003017501 -0.002350685 9 1 -0.002549947 -0.001185932 -0.000362301 10 1 0.001885992 0.000767205 0.000330867 11 6 0.000176035 0.001103423 -0.000304645 12 6 0.001385690 0.000174560 0.000336468 13 1 -0.000103601 0.000240280 -0.000016368 14 1 -0.000325600 -0.000099231 -0.000009718 15 1 0.000198620 -0.000338594 -0.000163987 16 1 -0.000012380 -0.000139641 0.000224294 17 16 0.006715976 -0.001010031 -0.003542851 18 8 0.005522379 0.003974714 -0.004549120 19 8 -0.006977376 0.000911911 0.001391824 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398770 RMS 0.003149603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009611294 RMS 0.002349282 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= -2.11D-03 DEPred=-3.38D-03 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.4270D+00 1.1017D+00 Trust test= 6.23D-01 RLast= 3.67D-01 DXMaxT set to 1.10D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00772 0.00971 0.01228 0.01294 Eigenvalues --- 0.01498 0.01767 0.01968 0.02551 0.02937 Eigenvalues --- 0.02939 0.02967 0.02977 0.03379 0.03709 Eigenvalues --- 0.11302 0.12698 0.14854 0.15167 0.15821 Eigenvalues --- 0.15988 0.16000 0.16000 0.16001 0.16631 Eigenvalues --- 0.19806 0.21713 0.22566 0.23664 0.24861 Eigenvalues --- 0.25068 0.28856 0.30014 0.32349 0.32697 Eigenvalues --- 0.33015 0.33672 0.35284 0.35669 0.35801 Eigenvalues --- 0.35826 0.35909 0.36015 0.36037 0.48579 Eigenvalues --- 0.58106 0.58800 0.62944 0.927841000.00000 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=-2.34865687D-03 EMin= 3.16458818D-03 Quartic linear search produced a step of -0.25089. Iteration 1 RMS(Cart)= 0.08746463 RMS(Int)= 0.00836466 Iteration 2 RMS(Cart)= 0.01765111 RMS(Int)= 0.00162242 Iteration 3 RMS(Cart)= 0.00029608 RMS(Int)= 0.00161051 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00161051 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161051 Iteration 1 RMS(Cart)= 0.00073676 RMS(Int)= 0.00016524 Iteration 2 RMS(Cart)= 0.00007630 RMS(Int)= 0.00017274 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00017433 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00017450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58595 0.00773 0.01420 -0.00431 0.00991 2.59586 R2 2.68647 0.00462 -0.00228 0.00721 0.00438 2.69085 R3 2.06534 -0.00006 0.00043 -0.00389 -0.00346 2.06188 R4 2.77677 0.00621 0.00300 -0.00451 -0.00203 2.77473 R5 2.05408 0.00284 -0.00060 0.00684 0.00624 2.06032 R6 4.59220 0.00046 0.00000 0.00000 0.00000 4.59220 R7 2.81079 0.00293 0.00166 0.00025 0.00111 2.81190 R8 2.53719 -0.00031 0.00038 -0.00301 -0.00263 2.53455 R9 2.79930 0.00372 0.00322 -0.00106 0.00178 2.80108 R10 2.53383 -0.00035 0.00067 -0.00533 -0.00466 2.52917 R11 2.58666 0.00961 0.01774 -0.02335 -0.00620 2.58046 R12 2.05980 0.00158 0.00035 0.00058 0.00093 2.06072 R13 3.78056 0.00892 0.00000 0.00000 0.00000 3.78056 R14 2.05214 0.00034 0.00078 -0.00367 -0.00290 2.04925 R15 2.04394 -0.00034 0.00030 -0.00164 -0.00133 2.04261 R16 2.04138 0.00008 0.00038 -0.00053 -0.00015 2.04123 R17 2.03909 0.00019 -0.00021 0.00087 0.00066 2.03975 R18 2.03830 0.00029 -0.00011 0.00103 0.00092 2.03921 R19 2.74949 -0.00046 0.01072 0.00321 0.01446 2.76395 R20 2.70497 -0.00657 0.00203 -0.00742 -0.00539 2.69959 A1 2.09526 -0.00108 -0.00044 0.01242 0.01130 2.10656 A2 2.09891 0.00191 -0.00312 0.00347 0.00061 2.09952 A3 2.08163 -0.00083 0.00426 -0.01459 -0.01006 2.07158 A4 2.10729 -0.00001 0.00218 0.00439 0.00595 2.11324 A5 2.08585 0.00156 0.00140 0.01812 0.01880 2.10464 A6 2.03575 -0.00066 0.00613 -0.00189 0.00329 2.03904 A7 2.01552 0.00133 0.00135 0.00095 0.00162 2.01713 A8 2.12353 -0.00165 0.00078 -0.00874 -0.00760 2.11593 A9 2.14406 0.00032 -0.00219 0.00785 0.00601 2.15008 A10 2.01331 0.00032 0.00106 0.01194 0.01208 2.02539 A11 2.16546 -0.00055 -0.00011 -0.00587 -0.00550 2.15995 A12 2.10379 0.00025 -0.00097 -0.00559 -0.00617 2.09761 A13 2.09932 -0.00003 -0.00077 0.00062 0.00132 2.10065 A14 2.05626 -0.00016 0.00177 -0.01383 -0.01281 2.04344 A15 1.56985 -0.00156 0.00101 -0.00081 -0.00230 1.56755 A16 2.10810 0.00032 -0.00050 0.01213 0.01125 2.11935 A17 1.71272 -0.00064 0.00275 -0.01977 -0.01999 1.69273 A18 1.61127 0.00158 -0.00618 0.02509 0.02302 1.63429 A19 2.06497 0.00033 -0.00044 0.00447 0.00246 2.06743 A20 2.10144 -0.00186 0.00495 -0.01438 -0.00915 2.09230 A21 2.10947 0.00148 -0.00383 0.00530 0.00214 2.11161 A22 2.15388 0.00031 -0.00082 0.00298 0.00216 2.15604 A23 2.15527 -0.00027 0.00105 -0.00388 -0.00282 2.15245 A24 1.97403 -0.00004 -0.00024 0.00090 0.00066 1.97469 A25 2.15131 0.00031 -0.00002 0.00158 0.00157 2.15288 A26 2.15983 -0.00024 0.00021 -0.00178 -0.00157 2.15826 A27 1.97201 -0.00007 -0.00020 0.00021 0.00000 1.97202 A28 2.23537 0.00499 -0.01254 0.02963 0.01709 2.25246 A29 2.06525 -0.00132 -0.01234 0.01059 -0.01319 2.05206 D1 0.43043 -0.00176 -0.00987 -0.07328 -0.08255 0.34787 D2 -3.07081 0.00095 0.03208 -0.00777 0.02513 -3.04567 D3 -2.84235 -0.00179 -0.00260 -0.06293 -0.06569 -2.90804 D4 -0.06040 0.00093 0.03934 0.00259 0.04200 -0.01840 D5 -0.00661 0.00014 0.00428 0.03041 0.03421 0.02760 D6 3.00656 -0.00014 0.01058 -0.00954 -0.00049 3.00607 D7 -3.01832 -0.00004 -0.00247 0.01882 0.01684 -3.00147 D8 -0.00514 -0.00032 0.00382 -0.02113 -0.01786 -0.02300 D9 -0.36462 0.00135 0.01046 0.06470 0.07412 -0.29049 D10 2.76409 0.00132 0.00696 0.07024 0.07685 2.84094 D11 3.12672 -0.00172 -0.02984 -0.00294 -0.03275 3.09397 D12 -0.02776 -0.00175 -0.03333 0.00261 -0.03002 -0.05777 D13 -0.08393 -0.00062 -0.00689 -0.01344 -0.01950 -0.10343 D14 3.01965 -0.00022 -0.00733 0.00106 -0.00463 3.01502 D15 3.07072 -0.00057 -0.00340 -0.01892 -0.02218 3.04854 D16 -0.10889 -0.00018 -0.00384 -0.00442 -0.00731 -0.11620 D17 0.00205 0.00000 0.00223 -0.00524 -0.00336 -0.00131 D18 -3.12988 0.00014 0.00386 -0.00710 -0.00359 -3.13346 D19 3.12979 -0.00003 -0.00147 0.00066 -0.00046 3.12933 D20 -0.00213 0.00012 0.00016 -0.00120 -0.00069 -0.00282 D21 0.49883 -0.00072 0.00166 -0.02659 -0.02514 0.47369 D22 -2.85201 -0.00002 0.00438 -0.03082 -0.02506 -2.87707 D23 -1.23595 0.00094 -0.00205 -0.00319 -0.00067 -1.23661 D24 -2.60621 -0.00108 0.00206 -0.04051 -0.03943 -2.64564 D25 0.32614 -0.00039 0.00478 -0.04474 -0.03936 0.28678 D26 1.94220 0.00058 -0.00165 -0.01711 -0.01496 1.92724 D27 -0.01287 -0.00005 -0.00348 0.00590 0.00209 -0.01079 D28 3.12869 -0.00001 -0.00066 0.00061 -0.00038 3.12832 D29 3.08884 0.00037 -0.00389 0.02147 0.01792 3.10675 D30 -0.05278 0.00040 -0.00107 0.01619 0.01545 -0.03733 D31 -0.46444 0.00094 0.00018 0.02147 0.02181 -0.44264 D32 2.80618 0.00148 -0.00668 0.06312 0.05778 2.86396 D33 2.89267 0.00029 -0.00288 0.02902 0.02469 2.91736 D34 -0.11989 0.00083 -0.00974 0.07067 0.06066 -0.05922 D35 1.18878 -0.00127 0.00285 0.00882 0.00742 1.19620 D36 -1.82378 -0.00073 -0.00401 0.05047 0.04339 -1.78039 D37 1.25626 -0.00267 0.00587 -0.23155 -0.22486 1.03140 D38 -0.84885 -0.00233 0.00623 -0.23040 -0.22433 -1.07318 D39 -2.97028 -0.00287 0.00757 -0.24491 -0.23726 3.07564 D40 1.92175 -0.00468 -0.04257 0.05852 0.01595 1.93770 Item Value Threshold Converged? Maximum Force 0.009682 0.000450 NO RMS Force 0.002166 0.000300 NO Maximum Displacement 0.568971 0.001800 NO RMS Displacement 0.103107 0.001200 NO Predicted change in Energy=-1.696402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669216 -0.134965 1.639770 2 6 0 0.178540 0.975894 0.997742 3 6 0 -1.076155 0.919413 0.237129 4 6 0 -1.554920 -0.445586 -0.111701 5 6 0 -0.642409 -1.562518 0.230206 6 6 0 0.241160 -1.440047 1.264106 7 1 0 1.471712 -0.037560 2.372582 8 1 0 0.572192 1.966971 1.224685 9 1 0 -0.844678 -2.528541 -0.233528 10 1 0 0.726847 -2.311260 1.689605 11 6 0 -2.742513 -0.695539 -0.675973 12 6 0 -1.736345 2.037348 -0.099414 13 1 0 -1.397132 3.028216 0.161731 14 1 0 -2.663995 2.041127 -0.650703 15 1 0 -3.461986 0.073732 -0.918730 16 1 0 -3.078212 -1.688430 -0.937214 17 16 0 1.147638 0.373343 -1.147747 18 8 0 0.602707 -0.981827 -1.224038 19 8 0 2.489437 0.790799 -0.890669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373671 0.000000 3 C 2.474961 1.468326 0.000000 4 C 2.847967 2.501271 1.487992 0.000000 5 C 2.396902 2.776078 2.519557 1.482267 0.000000 6 C 1.423936 2.431387 2.890856 2.471376 1.365519 7 H 1.091101 2.142328 3.459420 3.936833 3.374134 8 H 2.144725 1.090274 2.188537 3.482954 3.862841 9 H 3.395634 3.852800 3.487619 2.204084 1.090487 10 H 2.177629 3.403631 3.974638 3.454259 2.136661 11 C 4.161347 3.758665 2.493707 1.338379 2.446069 12 C 3.678373 2.448922 1.341228 2.489584 3.776822 13 H 4.057105 2.719132 2.134423 3.488117 4.652863 14 H 4.592596 3.454287 2.137224 2.775664 4.224816 15 H 4.863775 4.211911 2.782692 2.134921 3.456499 16 H 4.805968 4.631320 3.491155 2.132265 2.704046 17 S 2.873589 2.430090 2.676065 3.007965 2.974992 18 O 2.987139 2.991471 2.927165 2.486001 2.000586 19 O 3.251671 2.990083 3.741913 4.300263 4.074668 6 7 8 9 10 6 C 0.000000 7 H 2.170241 0.000000 8 H 3.423289 2.478901 0.000000 9 H 2.146339 4.285144 4.933917 0.000000 10 H 1.084414 2.488171 4.306197 2.493059 0.000000 11 C 3.636001 5.242740 4.657116 2.675338 4.499219 12 C 4.226345 4.550565 2.662242 4.654074 5.308324 13 H 4.885141 4.745220 2.476761 5.598123 5.946065 14 H 4.921889 5.528587 3.741054 4.936174 5.993173 15 H 4.557366 5.931821 4.945015 3.753881 5.480686 16 H 3.990707 5.863612 5.600109 2.487898 4.665466 17 S 3.150733 3.559014 2.915342 3.636763 3.928705 18 O 2.555689 3.818703 3.833091 2.338452 3.205016 19 O 3.830728 3.517208 3.087706 4.750386 4.403102 11 12 13 14 15 11 C 0.000000 12 C 2.968748 0.000000 13 H 4.046993 1.079389 0.000000 14 H 2.737908 1.079105 1.799816 0.000000 15 H 1.080902 2.739508 3.762976 2.139923 0.000000 16 H 1.080174 4.047709 5.126448 3.763411 1.803563 17 S 4.061816 3.490741 3.903708 4.190120 4.625024 18 O 3.401887 3.981377 4.690432 4.487572 4.210599 19 O 5.443216 4.476293 4.606408 5.308367 5.994531 16 17 18 19 16 H 0.000000 17 S 4.706702 0.000000 18 O 3.759085 1.462619 0.000000 19 O 6.094872 1.428560 2.610189 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 0.511657 -0.642334 1.741275 2 6 0 0.207474 0.633918 1.334305 3 6 0 -0.954839 0.899461 0.477277 4 6 0 -1.525014 -0.286496 -0.217365 5 6 0 -0.771097 -1.553791 -0.066743 6 6 0 0.000534 -1.770557 1.038807 7 1 0 1.233911 -0.807151 2.542328 8 1 0 0.669895 1.495202 1.817063 9 1 0 -1.015599 -2.361922 -0.756893 10 1 0 0.347467 -2.766556 1.290952 11 6 0 -2.661845 -0.259623 -0.923163 12 6 0 -1.459724 2.135859 0.353568 13 1 0 -1.054940 2.996024 0.864789 14 1 0 -2.315783 2.373820 -0.258809 15 1 0 -3.270275 0.625878 -1.041697 16 1 0 -3.063344 -1.122153 -1.434646 17 16 0 1.343275 0.405701 -0.801863 18 8 0 0.678516 -0.822754 -1.235738 19 8 0 2.683159 0.589881 -0.341893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4664362 0.9742073 0.8903560 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 347.8151104846 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997144 -0.068768 -0.014253 0.027767 Ang= -8.66 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) = 0.679463853385E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 0.001601899 0.006336730 0.001532257 2 6 0.000934221 -0.002259684 0.004892735 3 6 -0.004363342 -0.000046505 -0.000511529 4 6 -0.001610684 0.001484830 -0.000178069 5 6 -0.010086883 -0.005540296 0.001090132 6 6 0.005520355 -0.002045721 0.004009546 7 1 0.000682371 -0.000380983 0.000431605 8 1 0.000648729 0.000184256 -0.000115573 9 1 -0.000947394 -0.001073101 -0.000283065 10 1 0.001344245 -0.000358607 0.001401889 11 6 -0.002683425 0.000309056 -0.001648122 12 6 -0.001492831 0.001517900 -0.000906294 13 1 -0.000180044 0.000088988 0.000110937 14 1 -0.000152883 0.000177165 0.000017881 15 1 -0.000324777 -0.000065625 -0.000001084 16 1 -0.000482320 -0.000350997 0.000019114 17 16 0.006656217 -0.007917072 0.000429984 18 8 0.007382073 0.010551541 -0.007963330 19 8 -0.002445529 -0.000611873 -0.002329015 ------------------------------------------------------------------- Cartesian Forces: Max 0.010551541 RMS 0.003389646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010442939 RMS 0.002632020 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 4 6 5 DE= 7.14D-05 DEPred=-1.70D-03 R=-4.21D-02 Trust test=-4.21D-02 RLast= 4.53D-01 DXMaxT set to 5.51D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50763. Iteration 1 RMS(Cart)= 0.05399705 RMS(Int)= 0.00200438 Iteration 2 RMS(Cart)= 0.00217742 RMS(Int)= 0.00041149 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00041148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041148 Iteration 1 RMS(Cart)= 0.00018645 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00001933 RMS(Int)= 0.00004367 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59586 -0.00010 -0.00503 0.00000 -0.00504 2.59082 R2 2.69085 0.00443 -0.00222 0.00000 -0.00206 2.68879 R3 2.06188 0.00076 0.00176 0.00000 0.00176 2.06364 R4 2.77473 0.00517 0.00103 0.00000 0.00110 2.77583 R5 2.06032 0.00038 -0.00317 0.00000 -0.00317 2.05715 R6 4.59220 0.00554 0.00000 0.00000 0.00000 4.59220 R7 2.81190 -0.00043 -0.00056 0.00000 -0.00038 2.81152 R8 2.53455 0.00258 0.00134 0.00000 0.00134 2.53589 R9 2.80108 0.00495 -0.00090 0.00000 -0.00077 2.80031 R10 2.52917 0.00380 0.00237 0.00000 0.00237 2.53154 R11 2.58046 0.00970 0.00315 0.00000 0.00332 2.58378 R12 2.06072 0.00125 -0.00047 0.00000 -0.00047 2.06025 R13 3.78056 0.01044 0.00000 0.00000 0.00000 3.78056 R14 2.04925 0.00144 0.00147 0.00000 0.00147 2.05072 R15 2.04261 0.00017 0.00068 0.00000 0.00068 2.04329 R16 2.04123 0.00047 0.00008 0.00000 0.00008 2.04131 R17 2.03975 0.00005 -0.00033 0.00000 -0.00033 2.03942 R18 2.03921 0.00012 -0.00047 0.00000 -0.00047 2.03875 R19 2.76395 -0.00573 -0.00734 0.00000 -0.00746 2.75649 R20 2.69959 -0.00289 0.00273 0.00000 0.00273 2.70232 A1 2.10656 -0.00038 -0.00574 0.00000 -0.00562 2.10094 A2 2.09952 0.00072 -0.00031 0.00000 -0.00033 2.09919 A3 2.07158 -0.00030 0.00511 0.00000 0.00507 2.07665 A4 2.11324 0.00281 -0.00302 0.00000 -0.00272 2.11053 A5 2.10464 -0.00185 -0.00954 0.00000 -0.00906 2.09558 A6 2.03904 -0.00101 -0.00167 0.00000 -0.00115 2.03789 A7 2.01713 -0.00065 -0.00082 0.00000 -0.00072 2.01641 A8 2.11593 0.00110 0.00386 0.00000 0.00381 2.11974 A9 2.15008 -0.00044 -0.00305 0.00000 -0.00310 2.14697 A10 2.02539 0.00014 -0.00613 0.00000 -0.00586 2.01953 A11 2.15995 -0.00083 0.00279 0.00000 0.00265 2.16261 A12 2.09761 0.00070 0.00313 0.00000 0.00302 2.10064 A13 2.10065 0.00054 -0.00067 0.00000 -0.00102 2.09962 A14 2.04344 -0.00251 0.00650 0.00000 0.00665 2.05010 A15 1.56755 0.00527 0.00117 0.00000 0.00181 1.56936 A16 2.11935 0.00199 -0.00571 0.00000 -0.00559 2.11376 A17 1.69273 -0.00652 0.01015 0.00000 0.01088 1.70361 A18 1.63429 0.00129 -0.01169 0.00000 -0.01273 1.62156 A19 2.06743 -0.00251 -0.00125 0.00000 -0.00089 2.06654 A20 2.09230 0.00002 0.00464 0.00000 0.00460 2.09689 A21 2.11161 0.00247 -0.00109 0.00000 -0.00123 2.11038 A22 2.15604 0.00015 -0.00110 0.00000 -0.00110 2.15495 A23 2.15245 0.00020 0.00143 0.00000 0.00143 2.15388 A24 1.97469 -0.00035 -0.00034 0.00000 -0.00034 1.97436 A25 2.15288 0.00005 -0.00080 0.00000 -0.00080 2.15208 A26 2.15826 0.00016 0.00080 0.00000 0.00080 2.15906 A27 1.97202 -0.00021 0.00000 0.00000 0.00000 1.97202 A28 2.25246 0.00078 -0.00868 0.00000 -0.00868 2.24378 A29 2.05206 0.00152 0.00670 0.00000 0.00958 2.06165 D1 0.34787 0.00011 0.04191 0.00000 0.04176 0.38963 D2 -3.04567 -0.00026 -0.01276 0.00000 -0.01295 -3.05863 D3 -2.90804 0.00054 0.03335 0.00000 0.03341 -2.87463 D4 -0.01840 0.00017 -0.02132 0.00000 -0.02131 -0.03971 D5 0.02760 0.00095 -0.01737 0.00000 -0.01722 0.01038 D6 3.00607 0.00108 0.00025 0.00000 0.00064 3.00671 D7 -3.00147 0.00046 -0.00855 0.00000 -0.00863 -3.01010 D8 -0.02300 0.00059 0.00907 0.00000 0.00923 -0.01378 D9 -0.29049 -0.00158 -0.03763 0.00000 -0.03739 -0.32788 D10 2.84094 -0.00072 -0.03901 0.00000 -0.03894 2.80200 D11 3.09397 -0.00108 0.01662 0.00000 0.01668 3.11066 D12 -0.05777 -0.00021 0.01524 0.00000 0.01513 -0.04265 D13 -0.10343 0.00112 0.00990 0.00000 0.00970 -0.09373 D14 3.01502 0.00138 0.00235 0.00000 0.00195 3.01697 D15 3.04854 0.00023 0.01126 0.00000 0.01124 3.05978 D16 -0.11620 0.00049 0.00371 0.00000 0.00349 -0.11271 D17 -0.00131 -0.00062 0.00170 0.00000 0.00180 0.00049 D18 -3.13346 -0.00039 0.00182 0.00000 0.00191 -3.13155 D19 3.12933 0.00031 0.00023 0.00000 0.00014 3.12947 D20 -0.00282 0.00054 0.00035 0.00000 0.00026 -0.00256 D21 0.47369 -0.00051 0.01276 0.00000 0.01281 0.48651 D22 -2.87707 -0.00016 0.01272 0.00000 0.01238 -2.86469 D23 -1.23661 0.00391 0.00034 0.00000 -0.00081 -1.23742 D24 -2.64564 -0.00074 0.02002 0.00000 0.02027 -2.62537 D25 0.28678 -0.00039 0.01998 0.00000 0.01983 0.30661 D26 1.92724 0.00368 0.00760 0.00000 0.00665 1.93388 D27 -0.01079 -0.00025 -0.00106 0.00000 -0.00097 -0.01176 D28 3.12832 0.00008 0.00019 0.00000 0.00028 3.12859 D29 3.10675 0.00001 -0.00909 0.00000 -0.00918 3.09757 D30 -0.03733 0.00035 -0.00784 0.00000 -0.00793 -0.04526 D31 -0.44264 -0.00039 -0.01107 0.00000 -0.01109 -0.45373 D32 2.86396 -0.00028 -0.02933 0.00000 -0.02966 2.83430 D33 2.91736 -0.00020 -0.01253 0.00000 -0.01215 2.90521 D34 -0.05922 -0.00009 -0.03079 0.00000 -0.03072 -0.08995 D35 1.19620 0.00199 -0.00376 0.00000 -0.00267 1.19353 D36 -1.78039 0.00210 -0.02202 0.00000 -0.02123 -1.80163 D37 1.03140 0.00559 0.11415 0.00000 0.11406 1.14546 D38 -1.07318 0.00475 0.11388 0.00000 0.11403 -0.95915 D39 3.07564 0.00348 0.12044 0.00000 0.12050 -3.08704 D40 1.93770 0.00382 -0.00810 0.00000 -0.00810 1.92960 Item Value Threshold Converged? Maximum Force 0.009733 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.288263 0.001800 NO RMS Displacement 0.053544 0.001200 NO Predicted change in Energy=-7.457102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661095 -0.114285 1.629793 2 6 0 0.174692 0.986983 0.973840 3 6 0 -1.093008 0.926335 0.234283 4 6 0 -1.564120 -0.439752 -0.119806 5 6 0 -0.634714 -1.545848 0.209842 6 6 0 0.245862 -1.420620 1.248277 7 1 0 1.455238 -0.007037 2.371659 8 1 0 0.553245 1.978186 1.217273 9 1 0 -0.815324 -2.511863 -0.262190 10 1 0 0.724057 -2.292854 1.682074 11 6 0 -2.758310 -0.699635 -0.668425 12 6 0 -1.774202 2.038975 -0.080037 13 1 0 -1.442365 3.031411 0.183887 14 1 0 -2.711894 2.036216 -0.613576 15 1 0 -3.490406 0.063849 -0.892594 16 1 0 -3.087583 -1.693825 -0.933050 17 16 0 1.241963 0.352512 -1.115111 18 8 0 0.592552 -0.946432 -1.251959 19 8 0 2.624328 0.638257 -0.886339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371004 0.000000 3 C 2.471278 1.468906 0.000000 4 C 2.849317 2.501019 1.487790 0.000000 5 C 2.396821 2.766597 2.514422 1.481861 0.000000 6 C 1.422844 2.424239 2.885993 2.471798 1.367276 7 H 1.092030 2.140507 3.454435 3.938421 3.377764 8 H 2.135472 1.088599 2.186964 3.481011 3.852918 9 H 3.392314 3.840549 3.484939 2.207852 1.090238 10 H 2.180106 3.400107 3.970013 3.452030 2.138164 11 C 4.161343 3.760879 2.496375 1.339631 2.448896 12 C 3.672971 2.452658 1.341935 2.487932 3.772720 13 H 4.050998 2.723708 2.134463 3.486549 4.648039 14 H 4.586329 3.457334 2.138104 2.773375 4.221833 15 H 4.860981 4.215293 2.785902 2.135742 3.458535 16 H 4.807879 4.633076 3.493742 2.134246 2.710105 17 S 2.844259 2.430090 2.757214 3.080976 2.980132 18 O 3.000277 2.977731 2.925284 2.487917 2.000586 19 O 3.278952 3.095576 3.893247 4.392354 4.073485 6 7 8 9 10 6 C 0.000000 7 H 2.173199 0.000000 8 H 3.412819 2.467247 0.000000 9 H 2.144397 4.285646 4.921619 0.000000 10 H 1.085192 2.497021 4.299652 2.489542 0.000000 11 C 3.635742 5.241735 4.657572 2.687823 4.493337 12 C 4.220649 4.541614 2.665280 4.654326 5.301988 13 H 4.878895 4.734407 2.481860 5.596431 5.940181 14 H 4.915743 5.518287 3.743863 4.940189 5.984698 15 H 4.554852 5.926194 4.946448 3.766665 5.472172 16 H 3.993080 5.865456 5.600284 2.506472 4.661149 17 S 3.117983 3.511741 2.925263 3.628298 3.884641 18 O 2.568313 3.841523 3.827799 2.326441 3.230897 19 O 3.801666 3.521040 3.241909 4.705743 4.335803 11 12 13 14 15 11 C 0.000000 12 C 2.968948 0.000000 13 H 4.047079 1.079213 0.000000 14 H 2.736794 1.078859 1.799462 0.000000 15 H 1.081260 2.739841 3.762939 2.138730 0.000000 16 H 1.080213 4.048012 5.126611 3.762500 1.803696 17 S 4.160375 3.607325 4.008679 4.326590 4.746384 18 O 3.410234 3.985924 4.693162 4.497009 4.221417 19 O 5.550697 4.686065 4.838446 5.523038 6.141658 16 17 18 19 16 H 0.000000 17 S 4.792245 0.000000 18 O 3.768779 1.458670 0.000000 19 O 6.169823 1.430007 2.602505 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 0.490572 -0.469681 1.776596 2 6 0 0.142153 0.754647 1.267405 3 6 0 -1.035295 0.905020 0.402136 4 6 0 -1.537163 -0.349069 -0.221491 5 6 0 -0.712640 -1.557956 0.012314 6 6 0 0.050498 -1.664598 1.141778 7 1 0 1.200483 -0.540297 2.603379 8 1 0 0.544255 1.664090 1.710433 9 1 0 -0.891165 -2.420324 -0.630392 10 1 0 0.428358 -2.627299 1.470523 11 6 0 -2.674113 -0.430716 -0.925259 12 6 0 -1.614941 2.099944 0.209893 13 1 0 -1.261433 3.010698 0.668433 14 1 0 -2.485104 2.250456 -0.409864 15 1 0 -3.333479 0.409731 -1.092620 16 1 0 -3.025093 -1.343270 -1.384517 17 16 0 1.402388 0.387252 -0.777630 18 8 0 0.702749 -0.822619 -1.195286 19 8 0 2.763569 0.531950 -0.363905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5028819 0.9399672 0.8677772 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.9588465587 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 -0.034578 -0.006046 0.012492 Ang= -4.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 0.034224 0.008309 -0.015195 Ang= 4.40 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) = 0.600298143758E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.003988924 0.002122396 0.002502366 2 6 -0.000683966 0.001644601 0.004819312 3 6 -0.004039927 0.000274727 -0.002873641 4 6 -0.001887155 0.001123994 -0.000623126 5 6 -0.009066179 -0.006157567 0.000599106 6 6 0.004297706 -0.002917583 0.004492643 7 1 0.000431488 -0.000885779 0.000183532 8 1 0.001241170 0.001559598 -0.001216639 9 1 -0.001763085 -0.001106157 -0.000313791 10 1 0.001627023 0.000219952 0.000855343 11 6 -0.001220584 0.000700931 -0.000949662 12 6 0.000031420 0.000750139 -0.000255217 13 1 -0.000141174 0.000157965 0.000046666 14 1 -0.000236846 0.000037443 -0.000010371 15 1 -0.000059997 -0.000207068 -0.000080253 16 1 -0.000243358 -0.000245908 0.000123478 17 16 0.006145986 -0.004176723 -0.001024472 18 8 0.006407026 0.007063466 -0.005872648 19 8 -0.004828472 0.000041572 -0.000402626 ------------------------------------------------------------------- Cartesian Forces: Max 0.009066179 RMS 0.002883333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009690881 RMS 0.002039377 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00727 0.00861 0.00940 0.01139 0.01265 Eigenvalues --- 0.01497 0.01750 0.01983 0.02676 0.02901 Eigenvalues --- 0.02938 0.02944 0.02980 0.03109 0.04556 Eigenvalues --- 0.10093 0.12195 0.14779 0.15474 0.15825 Eigenvalues --- 0.15989 0.16000 0.16001 0.16005 0.17864 Eigenvalues --- 0.20431 0.21919 0.22509 0.24769 0.24964 Eigenvalues --- 0.25128 0.28944 0.30283 0.32383 0.32735 Eigenvalues --- 0.33004 0.33872 0.35224 0.35537 0.35810 Eigenvalues --- 0.35851 0.35900 0.36004 0.36017 0.48678 Eigenvalues --- 0.58196 0.58990 0.63463 0.909511000.00000 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=-1.70308350D-03 EMin= 7.26664732D-03 Quartic linear search produced a step of -0.00226. Iteration 1 RMS(Cart)= 0.04827191 RMS(Int)= 0.00150700 Iteration 2 RMS(Cart)= 0.00158011 RMS(Int)= 0.00059081 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00059081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059081 Iteration 1 RMS(Cart)= 0.00006485 RMS(Int)= 0.00001450 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59082 0.00399 -0.00001 -0.01091 -0.01080 2.58003 R2 2.68879 0.00427 -0.00001 0.01841 0.01842 2.70721 R3 2.06364 0.00035 0.00000 0.00033 0.00034 2.06397 R4 2.77583 0.00563 0.00000 0.01773 0.01793 2.79376 R5 2.05715 0.00158 -0.00001 0.00879 0.00878 2.06594 R6 4.59220 0.00211 0.00000 0.00000 0.00000 4.59220 R7 2.81152 0.00124 0.00000 0.00324 0.00312 2.81463 R8 2.53589 0.00101 0.00000 0.00101 0.00101 2.53690 R9 2.80031 0.00424 0.00000 0.00973 0.00936 2.80967 R10 2.53154 0.00168 0.00001 0.00161 0.00162 2.53315 R11 2.58378 0.00969 0.00001 0.00387 0.00378 2.58755 R12 2.06025 0.00141 0.00000 0.00477 0.00477 2.06502 R13 3.78056 0.00922 0.00000 0.00000 0.00000 3.78056 R14 2.05072 0.00088 0.00000 0.00138 0.00139 2.05210 R15 2.04329 -0.00009 0.00000 -0.00123 -0.00123 2.04205 R16 2.04131 0.00027 0.00000 0.00008 0.00008 2.04139 R17 2.03942 0.00011 0.00000 0.00089 0.00089 2.04031 R18 2.03875 0.00021 0.00000 0.00106 0.00106 2.03981 R19 2.75649 -0.00298 -0.00002 -0.04202 -0.04199 2.71450 R20 2.70232 -0.00472 0.00001 -0.01333 -0.01332 2.68900 A1 2.10094 -0.00068 -0.00001 0.00136 0.00157 2.10250 A2 2.09919 0.00130 0.00000 0.01623 0.01610 2.11528 A3 2.07665 -0.00060 0.00001 -0.01927 -0.01948 2.05717 A4 2.11053 0.00125 -0.00001 0.01598 0.01383 2.12436 A5 2.09558 -0.00008 -0.00002 0.02163 0.01883 2.11441 A6 2.03789 -0.00081 0.00000 -0.00239 -0.00550 2.03239 A7 2.01641 0.00042 0.00000 0.00315 0.00342 2.01983 A8 2.11974 -0.00033 0.00001 -0.00655 -0.00669 2.11305 A9 2.14697 -0.00009 -0.00001 0.00348 0.00332 2.15029 A10 2.01953 0.00023 -0.00001 0.00093 0.00057 2.02009 A11 2.16261 -0.00068 0.00001 -0.00371 -0.00359 2.15902 A12 2.10064 0.00046 0.00001 0.00325 0.00336 2.10399 A13 2.09962 0.00020 0.00000 0.00862 0.00832 2.10795 A14 2.05010 -0.00124 0.00001 -0.01376 -0.01369 2.03641 A15 1.56936 0.00170 0.00000 -0.00776 -0.00796 1.56140 A16 2.11376 0.00112 -0.00001 0.00811 0.00825 2.12202 A17 1.70361 -0.00347 0.00002 -0.03817 -0.03813 1.66547 A18 1.62156 0.00141 -0.00002 0.03199 0.03240 1.65396 A19 2.06654 -0.00101 0.00000 0.00387 0.00336 2.06990 A20 2.09689 -0.00097 0.00001 -0.02900 -0.02937 2.06752 A21 2.11038 0.00196 0.00000 0.01746 0.01679 2.12717 A22 2.15495 0.00023 0.00000 0.00374 0.00374 2.15869 A23 2.15388 -0.00004 0.00000 -0.00294 -0.00294 2.15094 A24 1.97436 -0.00020 0.00000 -0.00080 -0.00080 1.97356 A25 2.15208 0.00018 0.00000 0.00190 0.00189 2.15397 A26 2.15906 -0.00005 0.00000 -0.00133 -0.00133 2.15773 A27 1.97202 -0.00014 0.00000 -0.00060 -0.00060 1.97141 A28 2.24378 0.00274 -0.00002 0.04778 0.04776 2.29154 A29 2.06165 -0.00063 0.00001 0.01478 0.01380 2.07544 D1 0.38963 -0.00086 0.00009 -0.07412 -0.07389 0.31574 D2 -3.05863 0.00035 -0.00003 0.05969 0.06080 -2.99783 D3 -2.87463 -0.00066 0.00007 -0.09147 -0.09164 -2.96627 D4 -0.03971 0.00055 -0.00005 0.04234 0.04305 0.00334 D5 0.01038 0.00052 -0.00004 0.02802 0.02779 0.03817 D6 3.00671 0.00046 0.00000 -0.02953 -0.02891 2.97780 D7 -3.01010 0.00020 -0.00002 0.04270 0.04253 -2.96758 D8 -0.01378 0.00013 0.00002 -0.01486 -0.01417 -0.02795 D9 -0.32788 -0.00005 -0.00008 0.06382 0.06376 -0.26412 D10 2.80200 0.00036 -0.00009 0.07088 0.07081 2.87281 D11 3.11066 -0.00133 0.00004 -0.06968 -0.06887 3.04179 D12 -0.04265 -0.00093 0.00003 -0.06262 -0.06182 -0.10447 D13 -0.09373 0.00022 0.00002 -0.01412 -0.01364 -0.10737 D14 3.01697 0.00053 0.00001 0.00345 0.00386 3.02083 D15 3.05978 -0.00019 0.00002 -0.02122 -0.02078 3.03900 D16 -0.11271 0.00012 0.00001 -0.00365 -0.00328 -0.11599 D17 0.00049 -0.00030 0.00000 -0.00710 -0.00710 -0.00661 D18 -3.13155 -0.00013 0.00000 -0.00281 -0.00281 -3.13435 D19 3.12947 0.00013 0.00000 0.00049 0.00049 3.12996 D20 -0.00256 0.00031 0.00000 0.00478 0.00478 0.00222 D21 0.48651 -0.00067 0.00003 -0.03001 -0.02986 0.45664 D22 -2.86469 -0.00011 0.00003 -0.01348 -0.01325 -2.87794 D23 -1.23742 0.00233 0.00000 0.01815 0.01864 -1.21879 D24 -2.62537 -0.00096 0.00004 -0.04678 -0.04663 -2.67201 D25 0.30661 -0.00039 0.00004 -0.03025 -0.03002 0.27659 D26 1.93388 0.00205 0.00002 0.00138 0.00186 1.93575 D27 -0.01176 -0.00014 0.00000 0.00048 0.00050 -0.01126 D28 3.12859 0.00004 0.00000 0.00089 0.00091 3.12950 D29 3.09757 0.00019 -0.00002 0.01878 0.01875 3.11632 D30 -0.04526 0.00036 -0.00002 0.01919 0.01916 -0.02610 D31 -0.45373 0.00034 -0.00002 0.02364 0.02354 -0.43019 D32 2.83430 0.00066 -0.00006 0.08569 0.08630 2.92060 D33 2.90521 0.00005 -0.00003 0.00915 0.00875 2.91396 D34 -0.08995 0.00037 -0.00007 0.07119 0.07151 -0.01844 D35 1.19353 0.00030 -0.00001 -0.00667 -0.00734 1.18619 D36 -1.80163 0.00063 -0.00005 0.05538 0.05542 -1.74621 D37 1.14546 0.00128 0.00025 0.07345 0.07381 1.21926 D38 -0.95915 0.00108 0.00025 0.06888 0.06879 -0.89035 D39 -3.08704 0.00016 0.00026 0.06003 0.06041 -3.02663 D40 1.92960 -0.00077 -0.00002 -0.05901 -0.05903 1.87057 Item Value Threshold Converged? Maximum Force 0.009749 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.217686 0.001800 NO RMS Displacement 0.048143 0.001200 NO Predicted change in Energy=-9.398681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681156 -0.104800 1.608401 2 6 0 0.148589 0.994836 0.999144 3 6 0 -1.119929 0.926490 0.242942 4 6 0 -1.589465 -0.442295 -0.109757 5 6 0 -0.653928 -1.550391 0.218123 6 6 0 0.258491 -1.420513 1.230809 7 1 0 1.525117 -0.017419 2.296160 8 1 0 0.554201 1.993749 1.180361 9 1 0 -0.854051 -2.516595 -0.251480 10 1 0 0.807901 -2.272305 1.620470 11 6 0 -2.778683 -0.698678 -0.672725 12 6 0 -1.790162 2.041612 -0.087986 13 1 0 -1.458337 3.034841 0.174893 14 1 0 -2.721897 2.039535 -0.632979 15 1 0 -3.505837 0.064281 -0.911166 16 1 0 -3.107281 -1.693655 -0.935406 17 16 0 1.279815 0.323614 -1.044169 18 8 0 0.575321 -0.914844 -1.226650 19 8 0 2.650083 0.593110 -0.771144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365292 0.000000 3 C 2.484340 1.478395 0.000000 4 C 2.867349 2.513134 1.489440 0.000000 5 C 2.409368 2.780685 2.520459 1.486813 0.000000 6 C 1.432593 2.428922 2.895574 2.483741 1.369273 7 H 1.092208 2.145167 3.478928 3.958482 3.378828 8 H 2.145517 1.093246 2.195566 3.491994 3.866058 9 H 3.410685 3.859986 3.488549 2.205366 1.092760 10 H 2.171241 3.390421 3.980754 3.477066 2.150507 11 C 4.186491 3.772540 2.496213 1.340486 2.456341 12 C 3.686763 2.456898 1.342469 2.492097 3.779844 13 H 4.060754 2.724559 2.136421 3.491232 4.655459 14 H 4.604642 3.463367 2.138319 2.777705 4.229473 15 H 4.889552 4.227298 2.787100 2.138073 3.466388 16 H 4.831942 4.644475 3.493311 2.133391 2.714791 17 S 2.752827 2.430090 2.789065 3.113280 2.973994 18 O 2.950405 2.963636 2.902428 2.481342 2.000586 19 O 3.166384 3.090756 3.918227 4.413985 4.060755 6 7 8 9 10 6 C 0.000000 7 H 2.169789 0.000000 8 H 3.427415 2.496494 0.000000 9 H 2.153213 4.289148 4.937260 0.000000 10 H 1.085927 2.460785 4.296193 2.515146 0.000000 11 C 3.656352 5.272673 4.668105 2.680760 4.538572 12 C 4.233498 4.573274 2.665902 4.656209 5.317766 13 H 4.890055 4.766242 2.478941 5.600482 5.949061 14 H 4.932378 5.554101 3.744745 4.938897 6.010780 15 H 4.578519 5.966918 4.957947 3.758733 5.520612 16 H 4.011921 5.891679 5.610691 2.494399 4.711262 17 S 3.043125 3.366642 2.874786 3.639852 3.749907 18 O 2.528871 3.757350 3.775455 2.357895 3.162735 19 O 3.712440 3.323651 3.187927 4.713732 4.162218 11 12 13 14 15 11 C 0.000000 12 C 2.971242 0.000000 13 H 4.049807 1.079684 0.000000 14 H 2.739091 1.079422 1.799965 0.000000 15 H 1.080608 2.744267 3.767759 2.143264 0.000000 16 H 1.080257 4.050325 5.129371 3.765194 1.802712 17 S 4.201720 3.645622 4.041577 4.373461 4.794519 18 O 3.406303 3.953821 4.658337 4.466817 4.208809 19 O 5.581209 4.720237 4.871976 5.565016 6.180179 16 17 18 19 16 H 0.000000 17 S 4.829887 0.000000 18 O 3.775305 1.436450 0.000000 19 O 6.197056 1.422956 2.605004 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 0.581967 -0.351492 1.738519 2 6 0 0.138413 0.833300 1.225148 3 6 0 -1.069724 0.908882 0.376418 4 6 0 -1.560340 -0.388217 -0.166964 5 6 0 -0.693914 -1.567559 0.095848 6 6 0 0.141906 -1.595201 1.180076 7 1 0 1.373059 -0.381214 2.490986 8 1 0 0.565048 1.785730 1.550797 9 1 0 -0.892397 -2.463963 -0.496765 10 1 0 0.628206 -2.509767 1.506141 11 6 0 -2.711214 -0.524843 -0.840555 12 6 0 -1.671320 2.083562 0.130590 13 1 0 -1.324702 3.024384 0.531126 14 1 0 -2.557752 2.185650 -0.476837 15 1 0 -3.389504 0.292365 -1.040075 16 1 0 -3.054696 -1.467567 -1.240864 17 16 0 1.398439 0.348754 -0.795468 18 8 0 0.665364 -0.827774 -1.171995 19 8 0 2.752521 0.523240 -0.394443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5392115 0.9375520 0.8607772 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 347.3323085402 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 0.023916 -0.010146 -0.008516 Ang= 3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612564094894E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000853860 -0.003850615 0.003610378 2 6 -0.001608412 0.004491409 -0.003226556 3 6 -0.000501852 0.000064928 0.001671222 4 6 0.000276013 0.000777657 0.000740817 5 6 -0.009886546 -0.004443240 0.006244938 6 6 0.003896363 0.000957968 0.001013051 7 1 -0.000704635 0.000534797 0.001122059 8 1 -0.001506146 -0.000782372 0.001807335 9 1 -0.000290389 0.000231849 0.000766518 10 1 -0.001517359 -0.000767400 0.001025140 11 6 0.000275132 0.000196525 0.000008587 12 6 0.000417764 -0.000595790 0.000467382 13 1 -0.000083153 -0.000161213 -0.000011885 14 1 -0.000003702 0.000012692 -0.000088275 15 1 -0.000007854 -0.000011327 0.000141232 16 1 -0.000281625 -0.000204918 0.000024273 17 16 0.007949671 0.009072473 -0.004619919 18 8 0.002408636 -0.005934833 -0.010819362 19 8 0.000314235 0.000411410 0.000123064 ------------------------------------------------------------------- Cartesian Forces: Max 0.010819362 RMS 0.003186510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013565440 RMS 0.002258425 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 DE= 1.23D-04 DEPred=-9.40D-04 R=-1.31D-01 Trust test=-1.31D-01 RLast= 3.02D-01 DXMaxT set to 2.75D-01 ITU= -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53203. Iteration 1 RMS(Cart)= 0.02538737 RMS(Int)= 0.00041453 Iteration 2 RMS(Cart)= 0.00045670 RMS(Int)= 0.00014619 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014619 Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58003 0.00392 0.00574 0.00000 0.00571 2.58574 R2 2.70721 -0.00096 -0.00980 0.00000 -0.00981 2.69740 R3 2.06397 0.00020 -0.00018 0.00000 -0.00018 2.06380 R4 2.79376 -0.00105 -0.00954 0.00000 -0.00959 2.78417 R5 2.06594 -0.00097 -0.00467 0.00000 -0.00467 2.06126 R6 4.59220 0.00643 0.00000 0.00000 0.00000 4.59220 R7 2.81463 -0.00098 -0.00166 0.00000 -0.00163 2.81301 R8 2.53690 -0.00087 -0.00054 0.00000 -0.00054 2.53636 R9 2.80967 -0.00050 -0.00498 0.00000 -0.00489 2.80478 R10 2.53315 -0.00006 -0.00086 0.00000 -0.00086 2.53229 R11 2.58755 0.00310 -0.00201 0.00000 -0.00199 2.58557 R12 2.06502 -0.00048 -0.00254 0.00000 -0.00254 2.06248 R13 3.78056 0.01357 0.00000 0.00000 0.00000 3.78056 R14 2.05210 0.00020 -0.00074 0.00000 -0.00074 2.05137 R15 2.04205 -0.00003 0.00066 0.00000 0.00066 2.04271 R16 2.04139 0.00027 -0.00004 0.00000 -0.00004 2.04135 R17 2.04031 -0.00018 -0.00047 0.00000 -0.00047 2.03983 R18 2.03981 0.00005 -0.00057 0.00000 -0.00057 2.03925 R19 2.71450 0.01241 0.02234 0.00000 0.02233 2.73683 R20 2.68900 0.00040 0.00709 0.00000 0.00709 2.69609 A1 2.10250 -0.00119 -0.00083 0.00000 -0.00089 2.10162 A2 2.11528 0.00011 -0.00856 0.00000 -0.00853 2.10675 A3 2.05717 0.00108 0.01036 0.00000 0.01041 2.06758 A4 2.12436 0.00017 -0.00736 0.00000 -0.00683 2.11753 A5 2.11441 -0.00046 -0.01002 0.00000 -0.00935 2.10506 A6 2.03239 -0.00007 0.00293 0.00000 0.00371 2.03610 A7 2.01983 0.00054 -0.00182 0.00000 -0.00189 2.01794 A8 2.11305 -0.00025 0.00356 0.00000 0.00360 2.11664 A9 2.15029 -0.00029 -0.00177 0.00000 -0.00173 2.14857 A10 2.02009 -0.00009 -0.00030 0.00000 -0.00021 2.01988 A11 2.15902 -0.00013 0.00191 0.00000 0.00188 2.16090 A12 2.10399 0.00022 -0.00179 0.00000 -0.00181 2.10218 A13 2.10795 0.00015 -0.00443 0.00000 -0.00436 2.10359 A14 2.03641 0.00044 0.00728 0.00000 0.00728 2.04368 A15 1.56140 -0.00195 0.00423 0.00000 0.00428 1.56568 A16 2.12202 -0.00074 -0.00439 0.00000 -0.00443 2.11759 A17 1.66547 0.00195 0.02029 0.00000 0.02029 1.68576 A18 1.65396 0.00069 -0.01724 0.00000 -0.01734 1.63662 A19 2.06990 -0.00014 -0.00179 0.00000 -0.00166 2.06824 A20 2.06752 0.00062 0.01563 0.00000 0.01573 2.08325 A21 2.12717 -0.00032 -0.00893 0.00000 -0.00877 2.11840 A22 2.15869 -0.00016 -0.00199 0.00000 -0.00199 2.15670 A23 2.15094 0.00024 0.00156 0.00000 0.00156 2.15250 A24 1.97356 -0.00008 0.00043 0.00000 0.00043 1.97399 A25 2.15397 0.00001 -0.00101 0.00000 -0.00101 2.15297 A26 2.15773 0.00001 0.00071 0.00000 0.00071 2.15843 A27 1.97141 -0.00001 0.00032 0.00000 0.00032 1.97173 A28 2.29154 0.00092 -0.02541 0.00000 -0.02541 2.26613 A29 2.07544 0.00014 -0.00734 0.00000 -0.00710 2.06835 D1 0.31574 0.00164 0.03931 0.00000 0.03929 0.35503 D2 -2.99783 -0.00091 -0.03235 0.00000 -0.03264 -3.03047 D3 -2.96627 0.00177 0.04875 0.00000 0.04882 -2.91745 D4 0.00334 -0.00079 -0.02290 0.00000 -0.02311 -0.01976 D5 0.03817 -0.00104 -0.01478 0.00000 -0.01474 0.02343 D6 2.97780 -0.00022 0.01538 0.00000 0.01522 2.99302 D7 -2.96758 -0.00109 -0.02263 0.00000 -0.02259 -2.99017 D8 -0.02795 -0.00027 0.00754 0.00000 0.00737 -0.02058 D9 -0.26412 -0.00122 -0.03392 0.00000 -0.03393 -0.29806 D10 2.87281 -0.00135 -0.03767 0.00000 -0.03768 2.83512 D11 3.04179 0.00126 0.03664 0.00000 0.03646 3.07825 D12 -0.10447 0.00113 0.03289 0.00000 0.03271 -0.07176 D13 -0.10737 -0.00013 0.00725 0.00000 0.00715 -0.10022 D14 3.02083 -0.00015 -0.00205 0.00000 -0.00215 3.01868 D15 3.03900 0.00000 0.01106 0.00000 0.01096 3.04995 D16 -0.11599 -0.00001 0.00175 0.00000 0.00166 -0.11433 D17 -0.00661 0.00003 0.00378 0.00000 0.00378 -0.00283 D18 -3.13435 0.00001 0.00149 0.00000 0.00149 -3.13286 D19 3.12996 -0.00010 -0.00026 0.00000 -0.00026 3.12970 D20 0.00222 -0.00013 -0.00254 0.00000 -0.00254 -0.00032 D21 0.45664 0.00082 0.01589 0.00000 0.01586 0.47250 D22 -2.87794 -0.00011 0.00705 0.00000 0.00700 -2.87094 D23 -1.21879 -0.00030 -0.00992 0.00000 -0.01004 -1.22882 D24 -2.67201 0.00084 0.02481 0.00000 0.02479 -2.64722 D25 0.27659 -0.00009 0.01597 0.00000 0.01593 0.29252 D26 1.93575 -0.00028 -0.00099 0.00000 -0.00111 1.93464 D27 -0.01126 -0.00010 -0.00027 0.00000 -0.00027 -0.01153 D28 3.12950 0.00014 -0.00048 0.00000 -0.00049 3.12901 D29 3.11632 -0.00012 -0.00997 0.00000 -0.00997 3.10635 D30 -0.02610 0.00013 -0.01019 0.00000 -0.01019 -0.03629 D31 -0.43019 -0.00017 -0.01252 0.00000 -0.01250 -0.44270 D32 2.92060 -0.00114 -0.04591 0.00000 -0.04609 2.87451 D33 2.91396 0.00067 -0.00466 0.00000 -0.00456 2.90940 D34 -0.01844 -0.00030 -0.03805 0.00000 -0.03814 -0.05658 D35 1.18619 -0.00126 0.00390 0.00000 0.00407 1.19026 D36 -1.74621 -0.00223 -0.02949 0.00000 -0.02951 -1.77572 D37 1.21926 -0.00129 -0.03927 0.00000 -0.03930 1.17996 D38 -0.89035 -0.00132 -0.03660 0.00000 -0.03652 -0.92687 D39 -3.02663 -0.00099 -0.03214 0.00000 -0.03217 -3.05880 D40 1.87057 -0.00009 0.03140 0.00000 0.03140 1.90198 Item Value Threshold Converged? Maximum Force 0.012372 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.115298 0.001800 NO RMS Displacement 0.025516 0.001200 NO Predicted change in Energy=-4.048734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670662 -0.109949 1.619845 2 6 0 0.162195 0.990732 0.985617 3 6 0 -1.105862 0.926514 0.238234 4 6 0 -1.576178 -0.440891 -0.115145 5 6 0 -0.643871 -1.547979 0.213623 6 6 0 0.251830 -1.420599 1.240038 7 1 0 1.488625 -0.012243 2.336853 8 1 0 0.553971 1.985847 1.200200 9 1 0 -0.833686 -2.514106 -0.257294 10 1 0 0.763869 -2.283774 1.653722 11 6 0 -2.768085 -0.699173 -0.670420 12 6 0 -1.781950 2.040319 -0.083953 13 1 0 -1.450130 3.033139 0.179447 14 1 0 -2.716854 2.037860 -0.622891 15 1 0 -3.497927 0.064050 -0.901259 16 1 0 -3.097020 -1.693748 -0.934101 17 16 0 1.260202 0.339162 -1.082033 18 8 0 0.584259 -0.931849 -1.240483 19 8 0 2.637053 0.617258 -0.832157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368314 0.000000 3 C 2.477729 1.473321 0.000000 4 C 2.857972 2.506623 1.488579 0.000000 5 C 2.402787 2.773224 2.517371 1.484227 0.000000 6 C 1.427402 2.426373 2.890654 2.477491 1.368223 7 H 1.092113 2.142713 3.466530 3.948298 3.378481 8 H 2.140579 1.090773 2.191486 3.486649 3.859544 9 H 3.400983 3.849740 3.486759 2.206744 1.091418 10 H 2.176086 3.395698 3.975606 3.464235 2.144064 11 C 4.173426 3.766269 2.496297 1.340032 2.452405 12 C 3.679930 2.454651 1.342185 2.489922 3.776196 13 H 4.056046 2.724138 2.135380 3.488776 4.651652 14 H 4.595455 3.460158 2.138205 2.775456 4.225548 15 H 4.874769 4.220845 2.786443 2.136834 3.462258 16 H 4.819386 4.638344 3.493544 2.133847 2.712279 17 S 2.801678 2.430090 2.772426 3.096515 2.977503 18 O 2.977324 2.971527 2.914897 2.484937 2.000586 19 O 3.226118 3.093332 3.905226 4.402851 4.067723 6 7 8 9 10 6 C 0.000000 7 H 2.171666 0.000000 8 H 3.420051 2.481516 0.000000 9 H 2.148513 4.287429 4.929448 0.000000 10 H 1.085536 2.480281 4.298767 2.501443 0.000000 11 C 3.645572 5.256915 4.663112 2.684502 4.515229 12 C 4.226957 4.557409 2.666185 4.655323 5.310224 13 H 4.884394 4.750268 2.480964 5.598453 5.945153 14 H 4.923873 5.536160 3.744951 4.939674 5.997909 15 H 4.566181 5.946166 4.952505 3.762945 5.495735 16 H 4.002035 5.878328 5.605746 2.500746 4.685234 17 S 3.083114 3.444481 2.901537 3.633965 3.822368 18 O 2.549975 3.802747 3.804050 2.341103 3.199434 19 O 3.759807 3.428963 3.216013 4.709771 4.254926 11 12 13 14 15 11 C 0.000000 12 C 2.970054 0.000000 13 H 4.048387 1.079433 0.000000 14 H 2.737926 1.079122 1.799698 0.000000 15 H 1.080955 2.741934 3.765221 2.140909 0.000000 16 H 1.080234 4.049125 5.127933 3.763812 1.803236 17 S 4.180271 3.625573 4.024269 4.348949 4.769502 18 O 3.408419 3.971182 4.677186 4.483072 4.215581 19 O 5.565489 4.702392 4.854368 5.543123 6.160259 16 17 18 19 16 H 0.000000 17 S 4.810404 0.000000 18 O 3.771760 1.448266 0.000000 19 O 6.183101 1.426708 2.603925 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 0.535173 -0.412658 1.760300 2 6 0 0.140599 0.792938 1.247336 3 6 0 -1.051846 0.907067 0.389593 4 6 0 -1.548397 -0.368504 -0.195407 5 6 0 -0.703476 -1.563240 0.052876 6 6 0 0.094941 -1.631500 1.161886 7 1 0 1.284495 -0.463023 2.553201 8 1 0 0.555257 1.724182 1.635447 9 1 0 -0.891490 -2.442355 -0.565995 10 1 0 0.525022 -2.572073 1.491646 11 6 0 -2.692369 -0.477213 -0.884750 12 6 0 -1.642311 2.092469 0.171344 13 1 0 -1.292042 3.018240 0.601967 14 1 0 -2.520567 2.219328 -0.442723 15 1 0 -3.361076 0.352134 -1.067723 16 1 0 -3.039824 -1.404850 -1.315646 17 16 0 1.400140 0.369263 -0.787214 18 8 0 0.684910 -0.825790 -1.184417 19 8 0 2.758103 0.528797 -0.379811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5194244 0.9386965 0.8644767 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 347.1179257438 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.011598 -0.004962 -0.004229 Ang= 1.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.012320 0.005183 0.004289 Ang= -1.61 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) = 0.560380085977E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.002459558 -0.000606881 0.002911081 2 6 -0.001015716 0.002933363 0.001108084 3 6 -0.002303768 0.000144703 -0.000728160 4 6 -0.000838278 0.000934955 0.000028350 5 6 -0.009466825 -0.005299390 0.003331210 6 6 0.004149339 -0.001089420 0.002790394 7 1 -0.000118978 -0.000218509 0.000573328 8 1 -0.000097828 0.000382642 0.000145970 9 1 -0.001082315 -0.000464936 0.000201334 10 1 0.000143060 -0.000189191 0.000881637 11 6 -0.000516566 0.000469279 -0.000504305 12 6 0.000224194 0.000113608 0.000083355 13 1 -0.000112501 0.000007998 0.000018614 14 1 -0.000129835 0.000024869 -0.000045870 15 1 -0.000034411 -0.000117641 0.000024625 16 1 -0.000260769 -0.000225174 0.000077539 17 16 0.006629236 0.001918129 -0.002711188 18 8 0.004815830 0.001073259 -0.007997274 19 8 -0.002443428 0.000208338 -0.000188722 ------------------------------------------------------------------- Cartesian Forces: Max 0.009466825 RMS 0.002447069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011185082 RMS 0.001672477 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.00897 0.01090 0.01253 0.01474 Eigenvalues --- 0.01599 0.01824 0.02181 0.02797 0.02939 Eigenvalues --- 0.02941 0.02979 0.03002 0.03154 0.04624 Eigenvalues --- 0.10139 0.12183 0.15042 0.15610 0.15834 Eigenvalues --- 0.15988 0.16000 0.16001 0.16003 0.18150 Eigenvalues --- 0.20439 0.21901 0.22625 0.24771 0.25021 Eigenvalues --- 0.25260 0.29011 0.30320 0.32346 0.32734 Eigenvalues --- 0.33023 0.33818 0.35535 0.35800 0.35827 Eigenvalues --- 0.35898 0.35996 0.36017 0.40006 0.48631 Eigenvalues --- 0.58280 0.59108 0.61170 0.900141000.00000 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=-3.41182964D-04 EMin= 7.33327330D-03 Quartic linear search produced a step of -0.00059. Iteration 1 RMS(Cart)= 0.01420052 RMS(Int)= 0.00019303 Iteration 2 RMS(Cart)= 0.00024349 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004250 Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58574 0.00386 0.00000 0.00548 0.00551 2.59125 R2 2.69740 0.00179 -0.00001 0.00341 0.00341 2.70081 R3 2.06380 0.00027 0.00000 -0.00024 -0.00024 2.06356 R4 2.78417 0.00242 0.00000 0.00597 0.00597 2.79014 R5 2.06126 0.00034 0.00000 0.00215 0.00215 2.06341 R6 4.59220 0.00399 0.00000 0.00000 0.00000 4.59220 R7 2.81301 0.00017 0.00000 -0.00015 -0.00017 2.81284 R8 2.53636 0.00012 0.00000 -0.00016 -0.00016 2.53620 R9 2.80478 0.00196 0.00000 0.00594 0.00592 2.81070 R10 2.53229 0.00086 0.00000 0.00077 0.00076 2.53306 R11 2.58557 0.00650 0.00000 0.01307 0.01306 2.59862 R12 2.06248 0.00051 0.00000 0.00164 0.00164 2.06412 R13 3.78056 0.01119 0.00000 0.00000 0.00000 3.78056 R14 2.05137 0.00055 0.00000 0.00060 0.00060 2.05196 R15 2.04271 -0.00007 0.00000 -0.00045 -0.00045 2.04226 R16 2.04135 0.00027 0.00000 0.00070 0.00070 2.04205 R17 2.03983 -0.00002 0.00000 0.00015 0.00014 2.03998 R18 2.03925 0.00014 0.00000 0.00062 0.00062 2.03987 R19 2.73683 0.00397 0.00001 0.00700 0.00702 2.74384 R20 2.69609 -0.00235 0.00000 -0.00401 -0.00400 2.69208 A1 2.10162 -0.00088 0.00000 -0.00172 -0.00169 2.09993 A2 2.10675 0.00073 0.00000 0.00464 0.00456 2.11132 A3 2.06758 0.00017 0.00001 -0.00121 -0.00127 2.06632 A4 2.11753 0.00067 0.00000 -0.00006 -0.00018 2.11735 A5 2.10506 -0.00026 -0.00001 -0.00115 -0.00138 2.10368 A6 2.03610 -0.00051 0.00000 -0.00611 -0.00631 2.02979 A7 2.01794 0.00051 0.00000 0.00016 0.00017 2.01812 A8 2.11664 -0.00031 0.00000 -0.00201 -0.00202 2.11462 A9 2.14857 -0.00019 0.00000 0.00188 0.00187 2.15044 A10 2.01988 0.00008 0.00000 0.00157 0.00155 2.02142 A11 2.16090 -0.00042 0.00000 -0.00239 -0.00238 2.15852 A12 2.10218 0.00035 0.00000 0.00072 0.00073 2.10291 A13 2.10359 0.00014 0.00000 -0.00084 -0.00086 2.10273 A14 2.04368 -0.00046 0.00000 -0.00668 -0.00673 2.03695 A15 1.56568 0.00008 0.00000 0.00515 0.00515 1.57084 A16 2.11759 0.00029 0.00000 0.00491 0.00489 2.12248 A17 1.68576 -0.00102 0.00001 -0.00862 -0.00862 1.67714 A18 1.63662 0.00109 -0.00001 0.01619 0.01622 1.65284 A19 2.06824 -0.00060 0.00000 -0.00040 -0.00040 2.06784 A20 2.08325 -0.00020 0.00001 -0.00359 -0.00364 2.07961 A21 2.11840 0.00085 0.00000 0.00629 0.00624 2.12465 A22 2.15670 0.00005 0.00000 0.00103 0.00102 2.15772 A23 2.15250 0.00009 0.00000 -0.00016 -0.00016 2.15234 A24 1.97399 -0.00014 0.00000 -0.00086 -0.00087 1.97312 A25 2.15297 0.00010 0.00000 0.00093 0.00093 2.15389 A26 2.15843 -0.00002 0.00000 -0.00042 -0.00042 2.15802 A27 1.97173 -0.00008 0.00000 -0.00053 -0.00053 1.97120 A28 2.26613 0.00185 -0.00001 0.01064 0.01063 2.27676 A29 2.06835 -0.00039 0.00000 0.00384 0.00379 2.07214 D1 0.35503 0.00030 0.00002 0.01016 0.01015 0.36518 D2 -3.03047 -0.00024 -0.00002 -0.02650 -0.02656 -3.05702 D3 -2.91745 0.00047 0.00003 0.02546 0.02550 -2.89195 D4 -0.01976 -0.00007 -0.00001 -0.01119 -0.01121 -0.03098 D5 0.02343 -0.00020 -0.00001 -0.00262 -0.00263 0.02080 D6 2.99302 0.00018 0.00001 0.01276 0.01272 3.00574 D7 -2.99017 -0.00041 -0.00001 -0.01802 -0.01802 -3.00819 D8 -0.02058 -0.00003 0.00000 -0.00264 -0.00266 -0.02324 D9 -0.29806 -0.00058 -0.00002 -0.01665 -0.01666 -0.31471 D10 2.83512 -0.00043 -0.00002 -0.01239 -0.01239 2.82273 D11 3.07825 -0.00009 0.00002 0.01800 0.01796 3.09621 D12 -0.07176 0.00006 0.00002 0.02226 0.02223 -0.04953 D13 -0.10022 0.00008 0.00000 0.01429 0.01430 -0.08593 D14 3.01868 0.00023 0.00000 0.00948 0.00950 3.02818 D15 3.04995 -0.00008 0.00001 0.00996 0.00995 3.05991 D16 -0.11433 0.00008 0.00000 0.00516 0.00515 -0.10918 D17 -0.00283 -0.00014 0.00000 -0.00528 -0.00528 -0.00812 D18 -3.13286 -0.00006 0.00000 -0.00300 -0.00301 -3.13587 D19 3.12970 0.00002 0.00000 -0.00070 -0.00069 3.12901 D20 -0.00032 0.00010 0.00000 0.00157 0.00158 0.00125 D21 0.47250 0.00001 0.00001 -0.00867 -0.00867 0.46384 D22 -2.87094 -0.00012 0.00000 -0.02226 -0.02220 -2.89315 D23 -1.22882 0.00113 -0.00001 -0.00164 -0.00164 -1.23046 D24 -2.64722 -0.00013 0.00001 -0.00399 -0.00399 -2.65121 D25 0.29252 -0.00025 0.00001 -0.01758 -0.01753 0.27499 D26 1.93464 0.00100 0.00000 0.00304 0.00304 1.93768 D27 -0.01153 -0.00012 0.00000 0.00394 0.00393 -0.00760 D28 3.12901 0.00009 0.00000 0.01008 0.01008 3.13909 D29 3.10635 0.00004 -0.00001 -0.00108 -0.00107 3.10528 D30 -0.03629 0.00025 -0.00001 0.00507 0.00507 -0.03122 D31 -0.44270 0.00011 -0.00001 0.00244 0.00244 -0.44026 D32 2.87451 -0.00016 -0.00002 -0.01223 -0.01229 2.86222 D33 2.90940 0.00033 0.00000 0.01800 0.01804 2.92744 D34 -0.05658 0.00005 -0.00002 0.00333 0.00331 -0.05327 D35 1.19026 -0.00038 0.00000 0.00319 0.00319 1.19345 D36 -1.77572 -0.00066 -0.00002 -0.01148 -0.01154 -1.78726 D37 1.17996 0.00007 -0.00002 0.00539 0.00532 1.18528 D38 -0.92687 -0.00002 -0.00002 0.00610 0.00607 -0.92080 D39 -3.05880 -0.00035 -0.00002 -0.00048 -0.00045 -3.05925 D40 1.90198 -0.00047 0.00002 -0.04324 -0.04322 1.85876 Item Value Threshold Converged? Maximum Force 0.006556 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.072626 0.001800 NO RMS Displacement 0.014091 0.001200 NO Predicted change in Energy=-1.716116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682559 -0.105432 1.607219 2 6 0 0.169833 0.993901 0.967807 3 6 0 -1.109458 0.927421 0.233649 4 6 0 -1.577411 -0.440121 -0.121953 5 6 0 -0.643491 -1.550164 0.206420 6 6 0 0.262132 -1.419115 1.232901 7 1 0 1.492824 -0.006535 2.332564 8 1 0 0.545450 1.993527 1.195677 9 1 0 -0.851280 -2.518853 -0.253527 10 1 0 0.770130 -2.278748 1.659570 11 6 0 -2.771487 -0.696876 -0.674247 12 6 0 -1.790432 2.041378 -0.077169 13 1 0 -1.459708 3.033927 0.188932 14 1 0 -2.730604 2.039215 -0.607535 15 1 0 -3.501510 0.066368 -0.903321 16 1 0 -3.104548 -1.691981 -0.932214 17 16 0 1.280694 0.327181 -1.088114 18 8 0 0.591131 -0.940929 -1.245092 19 8 0 2.646280 0.606406 -0.793725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371229 0.000000 3 C 2.482903 1.476480 0.000000 4 C 2.865225 2.509354 1.488491 0.000000 5 C 2.409957 2.777313 2.521169 1.487357 0.000000 6 C 1.429208 2.429288 2.895859 2.485554 1.375132 7 H 1.091987 2.147961 3.471252 3.954617 3.386313 8 H 2.143315 1.091910 2.191073 3.487884 3.866517 9 H 3.411691 3.856652 3.490101 2.205834 1.092285 10 H 2.175709 3.398399 3.980656 3.473517 2.154252 11 C 4.181546 3.769142 2.494986 1.340436 2.456022 12 C 3.682613 2.455977 1.342100 2.491028 3.780882 13 H 4.056651 2.724658 2.135893 3.489916 4.656222 14 H 4.599384 3.462214 2.138174 2.777184 4.231100 15 H 4.882494 4.223765 2.784963 2.137574 3.465974 16 H 4.827840 4.641725 3.492977 2.134437 2.715402 17 S 2.794591 2.430090 2.796458 3.113035 2.983744 18 O 2.973565 2.969508 2.927356 2.492955 2.000586 19 O 3.182365 3.063647 3.906932 4.402961 4.058778 6 7 8 9 10 6 C 0.000000 7 H 2.172382 0.000000 8 H 3.424585 2.488027 0.000000 9 H 2.158374 4.300515 4.940913 0.000000 10 H 1.085853 2.477531 4.303256 2.519238 0.000000 11 C 3.655365 5.263253 4.662291 2.680262 4.526817 12 C 4.231349 4.558567 2.660597 4.659272 5.313777 13 H 4.887145 4.749422 2.473181 5.603510 5.946382 14 H 4.929881 5.537745 3.739812 4.942991 6.003308 15 H 4.575489 5.951439 4.949507 3.758898 5.505895 16 H 4.012071 5.885179 5.606548 2.494304 4.698380 17 S 3.078007 3.443458 2.921129 3.652638 3.821166 18 O 2.545064 3.806017 3.817129 2.356607 3.202945 19 O 3.727481 3.388192 3.208631 4.721439 4.226430 11 12 13 14 15 11 C 0.000000 12 C 2.969344 0.000000 13 H 4.047806 1.079510 0.000000 14 H 2.737209 1.079452 1.799719 0.000000 15 H 1.080717 2.740616 3.764090 2.138670 0.000000 16 H 1.080607 4.049194 5.128028 3.763917 1.802832 17 S 4.200018 3.659549 4.057971 4.387771 4.792875 18 O 3.419448 3.991246 4.697004 4.507956 4.228612 19 O 5.573600 4.717734 4.870073 5.567629 6.172436 16 17 18 19 16 H 0.000000 17 S 4.830287 0.000000 18 O 3.784180 1.451979 0.000000 19 O 6.194658 1.424590 2.611822 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 0.554839 -0.357474 1.757219 2 6 0 0.143513 0.831556 1.211979 3 6 0 -1.066454 0.911705 0.369631 4 6 0 -1.552176 -0.381687 -0.184280 5 6 0 -0.694191 -1.565826 0.087578 6 6 0 0.120138 -1.597561 1.195211 7 1 0 1.300024 -0.381856 2.555055 8 1 0 0.534831 1.779056 1.587987 9 1 0 -0.896513 -2.464000 -0.500160 10 1 0 0.554907 -2.524050 1.558076 11 6 0 -2.700840 -0.515363 -0.862123 12 6 0 -1.674117 2.085526 0.136988 13 1 0 -1.331172 3.023764 0.546182 14 1 0 -2.562393 2.189701 -0.467436 15 1 0 -3.377939 0.303440 -1.059730 16 1 0 -3.046937 -1.456961 -1.263770 17 16 0 1.408026 0.353184 -0.807304 18 8 0 0.687719 -0.853742 -1.171629 19 8 0 2.751344 0.530580 -0.367440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5241233 0.9345694 0.8601403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8840133998 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012144 -0.001258 -0.003454 Ang= 1.45 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) = 0.550308252190E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.000533820 -0.001220459 0.000889902 2 6 -0.002735967 0.001225448 0.002711539 3 6 0.000870998 -0.000473679 -0.000853392 4 6 0.000500705 0.000036889 0.000784695 5 6 -0.005925510 -0.002749938 0.007548978 6 6 -0.000186340 0.000542631 -0.001099829 7 1 0.000117134 0.000107252 -0.000160985 8 1 0.000574256 -0.000463897 -0.000800118 9 1 0.000161238 0.000238973 0.000565877 10 1 -0.000332279 -0.000050269 -0.000191980 11 6 -0.000010999 -0.000139826 0.000059559 12 6 -0.000024635 -0.000060270 0.000181581 13 1 -0.000026211 -0.000089223 -0.000071480 14 1 -0.000013465 0.000023515 0.000063625 15 1 0.000021253 0.000024405 -0.000038969 16 1 -0.000062746 -0.000044822 -0.000145559 17 16 0.001986903 -0.000128709 -0.001724129 18 8 0.005875681 0.003212523 -0.007109383 19 8 -0.000256197 0.000009456 -0.000609933 ------------------------------------------------------------------- Cartesian Forces: Max 0.007548978 RMS 0.001997125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009981714 RMS 0.001187835 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 Update second derivatives using D2CorX and points 4 6 5 8 7 9 10 DE= -1.01D-04 DEPred=-1.72D-04 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 4.6322D-01 2.7606D-01 Trust test= 5.87D-01 RLast= 9.20D-02 DXMaxT set to 2.76D-01 ITU= 1 0 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.01036 0.01093 0.01294 0.01479 Eigenvalues --- 0.01715 0.01810 0.02388 0.02823 0.02939 Eigenvalues --- 0.02942 0.02980 0.03039 0.03190 0.05157 Eigenvalues --- 0.09110 0.12061 0.15189 0.15592 0.15846 Eigenvalues --- 0.15989 0.15995 0.16000 0.16002 0.18078 Eigenvalues --- 0.20748 0.21900 0.22814 0.24835 0.25024 Eigenvalues --- 0.25402 0.29088 0.30391 0.32686 0.32830 Eigenvalues --- 0.33038 0.33585 0.35536 0.35801 0.35810 Eigenvalues --- 0.35896 0.36001 0.36019 0.40417 0.47733 Eigenvalues --- 0.58221 0.59166 0.61301 0.890451000.00000 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=-9.89879066D-05 EMin= 7.28035579D-03 Quartic linear search produced a step of -0.29045. Iteration 1 RMS(Cart)= 0.01174820 RMS(Int)= 0.00010580 Iteration 2 RMS(Cart)= 0.00012368 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001241 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59125 0.00036 -0.00160 0.00180 0.00021 2.59146 R2 2.70081 -0.00105 -0.00099 0.00104 0.00005 2.70086 R3 2.06356 -0.00001 0.00007 -0.00004 0.00003 2.06359 R4 2.79014 -0.00069 -0.00173 0.00090 -0.00082 2.78932 R5 2.06341 -0.00039 -0.00062 -0.00037 -0.00099 2.06242 R6 4.59220 0.00308 0.00000 0.00000 0.00000 4.59220 R7 2.81284 -0.00086 0.00005 -0.00160 -0.00155 2.81129 R8 2.53620 -0.00011 0.00005 -0.00011 -0.00007 2.53614 R9 2.81070 -0.00096 -0.00172 -0.00026 -0.00199 2.80871 R10 2.53306 0.00013 -0.00022 0.00081 0.00059 2.53364 R11 2.59862 -0.00156 -0.00379 0.00197 -0.00183 2.59679 R12 2.06412 -0.00048 -0.00048 -0.00061 -0.00109 2.06303 R13 3.78056 0.00998 0.00000 0.00000 0.00000 3.78056 R14 2.05196 -0.00019 -0.00017 0.00001 -0.00016 2.05180 R15 2.04226 0.00001 0.00013 -0.00017 -0.00004 2.04222 R16 2.04205 0.00010 -0.00020 0.00063 0.00042 2.04247 R17 2.03998 -0.00011 -0.00004 -0.00019 -0.00023 2.03975 R18 2.03987 -0.00002 -0.00018 0.00026 0.00008 2.03994 R19 2.74384 0.00082 -0.00204 0.00185 -0.00018 2.74366 R20 2.69208 -0.00037 0.00116 -0.00259 -0.00143 2.69066 A1 2.09993 -0.00049 0.00049 -0.00342 -0.00294 2.09699 A2 2.11132 0.00009 -0.00133 0.00221 0.00088 2.11220 A3 2.06632 0.00033 0.00037 0.00055 0.00091 2.06723 A4 2.11735 0.00018 0.00005 0.00119 0.00120 2.11855 A5 2.10368 -0.00017 0.00040 0.00176 0.00212 2.10579 A6 2.02979 0.00011 0.00183 0.00086 0.00264 2.03243 A7 2.01812 -0.00018 -0.00005 -0.00094 -0.00099 2.01712 A8 2.11462 0.00013 0.00059 -0.00028 0.00030 2.11492 A9 2.15044 0.00005 -0.00054 0.00120 0.00065 2.15109 A10 2.02142 -0.00026 -0.00045 -0.00064 -0.00112 2.02031 A11 2.15852 0.00022 0.00069 -0.00009 0.00061 2.15913 A12 2.10291 0.00005 -0.00021 0.00088 0.00067 2.10358 A13 2.10273 0.00068 0.00025 0.00025 0.00049 2.10321 A14 2.03695 -0.00007 0.00195 -0.00228 -0.00030 2.03665 A15 1.57084 -0.00108 -0.00150 0.00041 -0.00110 1.56974 A16 2.12248 -0.00058 -0.00142 0.00007 -0.00134 2.12114 A17 1.67714 0.00022 0.00250 -0.00168 0.00083 1.67797 A18 1.65284 0.00077 -0.00471 0.01023 0.00551 1.65835 A19 2.06784 0.00003 0.00012 0.00034 0.00043 2.06827 A20 2.07961 0.00025 0.00106 0.00029 0.00134 2.08095 A21 2.12465 -0.00030 -0.00181 0.00180 -0.00002 2.12463 A22 2.15772 -0.00008 -0.00030 0.00004 -0.00025 2.15747 A23 2.15234 0.00013 0.00005 0.00068 0.00073 2.15306 A24 1.97312 -0.00005 0.00025 -0.00072 -0.00047 1.97265 A25 2.15389 0.00001 -0.00027 0.00046 0.00019 2.15409 A26 2.15802 0.00002 0.00012 -0.00004 0.00008 2.15810 A27 1.97120 -0.00003 0.00015 -0.00044 -0.00028 1.97092 A28 2.27676 0.00021 -0.00309 0.00633 0.00325 2.28001 A29 2.07214 0.00031 -0.00110 0.00777 0.00667 2.07882 D1 0.36518 0.00029 -0.00295 0.01324 0.01029 0.37547 D2 -3.05702 0.00082 0.00771 0.02958 0.03730 -3.01972 D3 -2.89195 -0.00033 -0.00741 0.00656 -0.00085 -2.89280 D4 -0.03098 0.00020 0.00326 0.02290 0.02617 -0.00481 D5 0.02080 -0.00045 0.00076 -0.01498 -0.01421 0.00659 D6 3.00574 -0.00057 -0.00370 0.00225 -0.00142 3.00433 D7 -3.00819 0.00017 0.00523 -0.00859 -0.00337 -3.01156 D8 -0.02324 0.00006 0.00077 0.00864 0.00943 -0.01382 D9 -0.31471 0.00007 0.00484 -0.00087 0.00396 -0.31075 D10 2.82273 0.00003 0.00360 -0.00534 -0.00174 2.82099 D11 3.09621 -0.00039 -0.00522 -0.01669 -0.02191 3.07431 D12 -0.04953 -0.00043 -0.00646 -0.02116 -0.02761 -0.07714 D13 -0.08593 -0.00020 -0.00415 -0.00949 -0.01364 -0.09957 D14 3.02818 0.00011 -0.00276 -0.00333 -0.00609 3.02209 D15 3.05991 -0.00016 -0.00289 -0.00492 -0.00781 3.05210 D16 -0.10918 0.00015 -0.00150 0.00125 -0.00025 -0.10942 D17 -0.00812 0.00006 0.00153 0.00166 0.00320 -0.00492 D18 -3.13587 0.00007 0.00087 0.00327 0.00415 -3.13172 D19 3.12901 0.00002 0.00020 -0.00316 -0.00296 3.12605 D20 0.00125 0.00003 -0.00046 -0.00155 -0.00201 -0.00075 D21 0.46384 0.00028 0.00252 0.00784 0.01037 0.47420 D22 -2.89315 0.00030 0.00645 -0.00203 0.00441 -2.88874 D23 -1.23046 0.00062 0.00048 0.00953 0.01001 -1.22044 D24 -2.65121 -0.00002 0.00116 0.00190 0.00307 -2.64814 D25 0.27499 0.00000 0.00509 -0.00797 -0.00289 0.27210 D26 1.93768 0.00032 -0.00088 0.00359 0.00272 1.94040 D27 -0.00760 -0.00012 -0.00114 -0.00206 -0.00320 -0.01080 D28 3.13909 -0.00025 -0.00293 -0.00121 -0.00413 3.13496 D29 3.10528 0.00020 0.00031 0.00436 0.00467 3.10995 D30 -0.03122 0.00007 -0.00147 0.00521 0.00374 -0.02748 D31 -0.44026 0.00009 -0.00071 0.00448 0.00378 -0.43648 D32 2.86222 0.00016 0.00357 -0.01307 -0.00948 2.85274 D33 2.92744 -0.00001 -0.00524 0.01514 0.00989 2.93733 D34 -0.05327 0.00005 -0.00096 -0.00241 -0.00337 -0.05664 D35 1.19345 -0.00095 -0.00093 0.00399 0.00307 1.19652 D36 -1.78726 -0.00088 0.00335 -0.01356 -0.01019 -1.79745 D37 1.18528 0.00030 -0.00154 -0.00242 -0.00396 1.18132 D38 -0.92080 -0.00027 -0.00176 -0.00262 -0.00437 -0.92517 D39 -3.05925 0.00015 0.00013 -0.00425 -0.00414 -3.06339 D40 1.85876 0.00111 0.01255 0.01456 0.02711 1.88587 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.056421 0.001800 NO RMS Displacement 0.011769 0.001200 NO Predicted change in Energy=-6.976437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673991 -0.110534 1.619972 2 6 0 0.167059 0.988544 0.975286 3 6 0 -1.107331 0.924621 0.233293 4 6 0 -1.578002 -0.442205 -0.118017 5 6 0 -0.642436 -1.550654 0.206261 6 6 0 0.260484 -1.423151 1.234271 7 1 0 1.480551 -0.012696 2.349605 8 1 0 0.558805 1.985677 1.183581 9 1 0 -0.850263 -2.518364 -0.254366 10 1 0 0.763223 -2.284781 1.662918 11 6 0 -2.772247 -0.698746 -0.670798 12 6 0 -1.784492 2.039661 -0.081789 13 1 0 -1.452590 3.031819 0.183812 14 1 0 -2.723179 2.038918 -0.614865 15 1 0 -3.501547 0.064918 -0.900667 16 1 0 -3.106164 -1.693677 -0.929271 17 16 0 1.277271 0.340951 -1.087088 18 8 0 0.591607 -0.929570 -1.240715 19 8 0 2.646363 0.629839 -0.823582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371340 0.000000 3 C 2.483451 1.476045 0.000000 4 C 2.863928 2.507507 1.487671 0.000000 5 C 2.409461 2.773844 2.518699 1.486304 0.000000 6 C 1.429236 2.427360 2.895670 2.484143 1.374164 7 H 1.092005 2.148603 3.471955 3.953275 3.386194 8 H 2.144249 1.091386 2.192006 3.486360 3.860540 9 H 3.410885 3.852972 3.486839 2.204231 1.091711 10 H 2.176502 3.397486 3.980334 3.471045 2.153293 11 C 4.179734 3.767766 2.494925 1.340746 2.455824 12 C 3.682862 2.455771 1.342065 2.490705 3.778575 13 H 4.057004 2.724824 2.135868 3.489365 4.653591 14 H 4.599500 3.461985 2.138222 2.777455 4.229511 15 H 4.880525 4.222672 2.785180 2.137695 3.465527 16 H 4.826443 4.640651 3.493190 2.135321 2.716586 17 S 2.809974 2.430090 2.787545 3.115288 2.989347 18 O 2.976765 2.961429 2.914981 2.491019 2.000586 19 O 3.226354 3.084079 3.910767 4.415016 4.078153 6 7 8 9 10 6 C 0.000000 7 H 2.172997 0.000000 8 H 3.422231 2.490526 0.000000 9 H 2.156221 4.300201 4.933512 0.000000 10 H 1.085768 2.479611 4.302135 2.516719 0.000000 11 C 3.653971 5.261158 4.662698 2.679262 4.523415 12 C 4.231431 4.558986 2.663666 4.655982 5.313724 13 H 4.887212 4.750057 2.477834 5.599940 5.946749 14 H 4.930260 5.537919 3.742814 4.940303 6.003138 15 H 4.574406 5.949083 4.951753 3.757707 5.502846 16 H 4.011037 5.883424 5.606583 2.494934 4.694784 17 S 3.087818 3.460816 2.894349 3.659988 3.836828 18 O 2.545352 3.810679 3.791695 2.361385 3.208914 19 O 3.760578 3.441088 3.197640 4.739366 4.268948 11 12 13 14 15 11 C 0.000000 12 C 2.970095 0.000000 13 H 4.048329 1.079389 0.000000 14 H 2.738675 1.079492 1.799482 0.000000 15 H 1.080695 2.741979 3.765212 2.141077 0.000000 16 H 1.080831 4.050044 5.128701 3.765341 1.802721 17 S 4.201531 3.642889 4.038329 4.371463 4.790412 18 O 3.419590 3.975587 4.679810 4.493486 4.225937 19 O 5.581202 4.708539 4.856518 5.555273 6.174292 16 17 18 19 16 H 0.000000 17 S 4.835196 0.000000 18 O 3.788715 1.451882 0.000000 19 O 6.204955 1.423835 2.613002 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 0.533284 -0.418491 1.761020 2 6 0 0.144571 0.788842 1.239654 3 6 0 -1.054806 0.907835 0.387572 4 6 0 -1.556136 -0.365034 -0.196924 5 6 0 -0.711150 -1.563649 0.044775 6 6 0 0.094722 -1.636544 1.155442 7 1 0 1.270368 -0.473244 2.564877 8 1 0 0.562983 1.721104 1.622983 9 1 0 -0.921189 -2.443150 -0.566940 10 1 0 0.511498 -2.578898 1.497727 11 6 0 -2.703310 -0.467691 -0.883260 12 6 0 -1.643433 2.095667 0.178495 13 1 0 -1.290230 3.018754 0.612357 14 1 0 -2.525884 2.227243 -0.429182 15 1 0 -3.369100 0.364244 -1.063558 16 1 0 -3.059331 -1.394386 -1.310672 17 16 0 1.413460 0.366732 -0.789405 18 8 0 0.684228 -0.825114 -1.183976 19 8 0 2.763655 0.530742 -0.368242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5201838 0.9340482 0.8595724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8111752453 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.013334 0.001617 0.004581 Ang= -1.63 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) = 0.545320848909E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000294640 -0.000871142 -0.000314109 2 6 -0.001090208 0.001428572 0.001696466 3 6 0.000291802 -0.000004747 0.000158852 4 6 -0.000078399 0.000048906 -0.000475929 5 6 -0.006427223 -0.003511399 0.007486163 6 6 -0.000530545 0.000542389 0.000672141 7 1 -0.000085170 0.000112311 -0.000145302 8 1 -0.000221218 -0.000142778 0.000405630 9 1 0.000296145 -0.000004558 0.000110089 10 1 0.000014607 0.000007733 -0.000366162 11 6 0.000177130 -0.000111865 0.000179740 12 6 -0.000107488 0.000006244 0.000101799 13 1 0.000019007 -0.000040646 -0.000070305 14 1 0.000037370 0.000004487 0.000012333 15 1 0.000000757 0.000024346 0.000040779 16 1 0.000025207 0.000066581 -0.000019504 17 16 0.001485294 -0.000968856 -0.002094634 18 8 0.006153832 0.003335467 -0.007323481 19 8 -0.000255541 0.000078955 -0.000054567 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486163 RMS 0.002004228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009792294 RMS 0.001100956 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 6 5 8 7 9 10 11 DE= -4.99D-05 DEPred=-6.98D-05 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 4.6427D-01 2.2521D-01 Trust test= 7.15D-01 RLast= 7.51D-02 DXMaxT set to 2.76D-01 ITU= 1 1 0 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00736 0.01039 0.01127 0.01444 0.01479 Eigenvalues --- 0.01797 0.02046 0.02684 0.02808 0.02938 Eigenvalues --- 0.02953 0.02988 0.03040 0.03194 0.05029 Eigenvalues --- 0.08637 0.11987 0.14915 0.15656 0.15842 Eigenvalues --- 0.15990 0.15991 0.16000 0.16004 0.17902 Eigenvalues --- 0.20736 0.21953 0.23438 0.24838 0.25032 Eigenvalues --- 0.25318 0.29110 0.30387 0.32589 0.32687 Eigenvalues --- 0.33070 0.33993 0.35554 0.35801 0.35810 Eigenvalues --- 0.35896 0.36013 0.36033 0.38976 0.47144 Eigenvalues --- 0.58240 0.59199 0.61387 0.884071000.00000 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 RFO step: Lambda=-8.27901930D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78163 0.21837 Iteration 1 RMS(Cart)= 0.00251532 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59146 0.00029 -0.00005 0.00131 0.00126 2.59272 R2 2.70086 -0.00045 -0.00001 -0.00056 -0.00057 2.70029 R3 2.06359 -0.00015 -0.00001 -0.00021 -0.00021 2.06338 R4 2.78932 -0.00018 0.00018 -0.00009 0.00008 2.78940 R5 2.06242 -0.00013 0.00022 -0.00054 -0.00032 2.06210 R6 4.59220 0.00292 0.00000 0.00000 0.00000 4.59220 R7 2.81129 0.00016 0.00034 0.00009 0.00043 2.81172 R8 2.53614 -0.00001 0.00001 0.00000 0.00002 2.53615 R9 2.80871 0.00001 0.00043 -0.00042 0.00002 2.80872 R10 2.53364 -0.00026 -0.00013 -0.00009 -0.00022 2.53343 R11 2.59679 -0.00033 0.00040 -0.00074 -0.00033 2.59646 R12 2.06303 -0.00010 0.00024 -0.00048 -0.00024 2.06279 R13 3.78056 0.00979 0.00000 0.00000 0.00000 3.78056 R14 2.05180 -0.00014 0.00003 -0.00027 -0.00024 2.05157 R15 2.04222 0.00001 0.00001 0.00002 0.00003 2.04225 R16 2.04247 -0.00006 -0.00009 -0.00002 -0.00011 2.04237 R17 2.03975 -0.00005 0.00005 -0.00018 -0.00013 2.03962 R18 2.03994 -0.00004 -0.00002 -0.00007 -0.00009 2.03985 R19 2.74366 -0.00011 0.00004 -0.00029 -0.00025 2.74341 R20 2.69066 -0.00024 0.00031 -0.00052 -0.00020 2.69045 A1 2.09699 0.00015 0.00064 0.00007 0.00071 2.09770 A2 2.11220 -0.00022 -0.00019 -0.00060 -0.00079 2.11141 A3 2.06723 0.00007 -0.00020 0.00060 0.00041 2.06764 A4 2.11855 -0.00021 -0.00026 -0.00013 -0.00038 2.11817 A5 2.10579 -0.00006 -0.00046 -0.00080 -0.00124 2.10455 A6 2.03243 0.00022 -0.00058 0.00076 0.00021 2.03264 A7 2.01712 0.00004 0.00022 0.00061 0.00082 2.01795 A8 2.11492 0.00002 -0.00007 -0.00015 -0.00021 2.11471 A9 2.15109 -0.00006 -0.00014 -0.00050 -0.00064 2.15045 A10 2.02031 -0.00004 0.00024 -0.00018 0.00007 2.02037 A11 2.15913 0.00006 -0.00013 0.00016 0.00002 2.15915 A12 2.10358 -0.00002 -0.00015 -0.00001 -0.00015 2.10342 A13 2.10321 0.00001 -0.00011 0.00008 -0.00002 2.10319 A14 2.03665 0.00022 0.00007 0.00176 0.00183 2.03848 A15 1.56974 -0.00024 0.00024 -0.00159 -0.00135 1.56839 A16 2.12114 -0.00019 0.00029 -0.00159 -0.00130 2.11984 A17 1.67797 -0.00026 -0.00018 0.00005 -0.00014 1.67784 A18 1.65835 0.00033 -0.00120 0.00048 -0.00073 1.65762 A19 2.06827 0.00008 -0.00009 0.00050 0.00040 2.06867 A20 2.08095 0.00013 -0.00029 0.00046 0.00016 2.08111 A21 2.12463 -0.00025 0.00000 -0.00173 -0.00173 2.12289 A22 2.15747 -0.00005 0.00005 -0.00033 -0.00028 2.15719 A23 2.15306 0.00004 -0.00016 0.00040 0.00025 2.15331 A24 1.97265 0.00001 0.00010 -0.00007 0.00003 1.97268 A25 2.15409 0.00000 -0.00004 0.00003 -0.00001 2.15408 A26 2.15810 0.00001 -0.00002 0.00007 0.00005 2.15815 A27 1.97092 0.00000 0.00006 -0.00009 -0.00003 1.97089 A28 2.28001 0.00035 -0.00071 0.00188 0.00117 2.28118 A29 2.07882 -0.00098 -0.00146 0.00218 0.00073 2.07955 D1 0.37547 -0.00009 -0.00225 -0.00470 -0.00694 0.36853 D2 -3.01972 -0.00026 -0.00815 -0.00537 -0.01351 -3.03323 D3 -2.89280 -0.00002 0.00018 -0.00400 -0.00382 -2.89662 D4 -0.00481 -0.00020 -0.00571 -0.00467 -0.01039 -0.01519 D5 0.00659 0.00012 0.00310 0.00362 0.00673 0.01331 D6 3.00433 -0.00019 0.00031 -0.00243 -0.00212 3.00220 D7 -3.01156 0.00008 0.00074 0.00303 0.00377 -3.00779 D8 -0.01382 -0.00023 -0.00206 -0.00302 -0.00508 -0.01890 D9 -0.31075 -0.00002 -0.00087 0.00320 0.00233 -0.30842 D10 2.82099 0.00000 0.00038 -0.00055 -0.00017 2.82082 D11 3.07431 0.00018 0.00478 0.00405 0.00884 3.08314 D12 -0.07714 0.00020 0.00603 0.00031 0.00634 -0.07080 D13 -0.09957 0.00019 0.00298 -0.00078 0.00219 -0.09737 D14 3.02209 0.00014 0.00133 -0.00250 -0.00117 3.02092 D15 3.05210 0.00017 0.00170 0.00304 0.00475 3.05685 D16 -0.10942 0.00011 0.00005 0.00132 0.00138 -0.10805 D17 -0.00492 0.00005 -0.00070 0.00360 0.00290 -0.00202 D18 -3.13172 -0.00002 -0.00091 0.00239 0.00149 -3.13024 D19 3.12605 0.00007 0.00065 -0.00043 0.00022 3.12627 D20 -0.00075 0.00001 0.00044 -0.00164 -0.00120 -0.00195 D21 0.47420 -0.00012 -0.00226 0.00008 -0.00218 0.47202 D22 -2.88874 0.00006 -0.00096 0.00115 0.00019 -2.88855 D23 -1.22044 0.00032 -0.00219 0.00097 -0.00122 -1.22167 D24 -2.64814 -0.00007 -0.00067 0.00174 0.00107 -2.64707 D25 0.27210 0.00012 0.00063 0.00281 0.00344 0.27555 D26 1.94040 0.00037 -0.00059 0.00262 0.00203 1.94243 D27 -0.01080 0.00000 0.00070 0.00036 0.00106 -0.00974 D28 3.13496 0.00000 0.00090 -0.00021 0.00069 3.13565 D29 3.10995 -0.00006 -0.00102 -0.00144 -0.00246 3.10749 D30 -0.02748 -0.00006 -0.00082 -0.00201 -0.00283 -0.03031 D31 -0.43648 -0.00004 -0.00083 -0.00148 -0.00230 -0.43878 D32 2.85274 0.00024 0.00207 0.00454 0.00660 2.85934 D33 2.93733 -0.00029 -0.00216 -0.00304 -0.00520 2.93213 D34 -0.05664 0.00000 0.00074 0.00297 0.00371 -0.05293 D35 1.19652 -0.00047 -0.00067 -0.00330 -0.00397 1.19255 D36 -1.79745 -0.00019 0.00223 0.00271 0.00494 -1.79251 D37 1.18132 -0.00008 0.00087 -0.00070 0.00017 1.18149 D38 -0.92517 -0.00005 0.00095 -0.00058 0.00037 -0.92480 D39 -3.06339 0.00013 0.00090 0.00094 0.00185 -3.06154 D40 1.88587 0.00002 -0.00592 0.00784 0.00192 1.88779 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.012610 0.001800 NO RMS Displacement 0.002515 0.001200 NO Predicted change in Energy=-1.069006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675711 -0.110399 1.617864 2 6 0 0.167486 0.989741 0.974589 3 6 0 -1.106499 0.924997 0.231885 4 6 0 -1.577455 -0.441890 -0.119771 5 6 0 -0.643670 -1.550952 0.207571 6 6 0 0.258372 -1.422596 1.236009 7 1 0 1.484074 -0.012435 2.345312 8 1 0 0.554454 1.986984 1.190254 9 1 0 -0.849448 -2.519388 -0.252145 10 1 0 0.763122 -2.284429 1.661558 11 6 0 -2.771903 -0.698202 -0.671940 12 6 0 -1.785198 2.039620 -0.081394 13 1 0 -1.453598 3.031874 0.183957 14 1 0 -2.724268 2.038452 -0.613696 15 1 0 -3.500783 0.065868 -0.901865 16 1 0 -3.106414 -1.692944 -0.930130 17 16 0 1.278143 0.338827 -1.086500 18 8 0 0.591713 -0.931281 -1.238866 19 8 0 2.647265 0.628725 -0.824851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372007 0.000000 3 C 2.483798 1.476088 0.000000 4 C 2.864615 2.508388 1.487898 0.000000 5 C 2.409333 2.775142 2.518953 1.486313 0.000000 6 C 1.428932 2.428162 2.895225 2.483985 1.373987 7 H 1.091892 2.148638 3.472236 3.953989 3.385893 8 H 2.143960 1.091214 2.192043 3.487210 3.862403 9 H 3.409733 3.853962 3.487714 2.205338 1.091582 10 H 2.176226 3.398074 3.979933 3.470790 2.152007 11 C 4.180282 3.768317 2.495044 1.340631 2.455625 12 C 3.683223 2.455670 1.342073 2.490487 3.778729 13 H 4.057576 2.724576 2.135815 3.489216 4.653905 14 H 4.599704 3.461890 2.138216 2.776912 4.229325 15 H 4.880902 4.222655 2.784976 2.137447 3.465263 16 H 4.827131 4.641462 3.493359 2.135306 2.716548 17 S 2.806833 2.430090 2.787158 3.114245 2.989858 18 O 2.973518 2.961364 2.914241 2.489411 2.000586 19 O 3.224932 3.085065 3.910910 4.414931 4.080091 6 7 8 9 10 6 C 0.000000 7 H 2.172891 0.000000 8 H 3.422717 2.489182 0.000000 9 H 2.155185 4.298480 4.935468 0.000000 10 H 1.085644 2.479768 4.302399 2.513534 0.000000 11 C 3.653434 5.261884 4.662900 2.681189 4.523022 12 C 4.230682 4.559383 2.663425 4.657181 5.313118 13 H 4.886712 4.750704 2.477237 5.601044 5.946447 14 H 4.929139 5.538232 3.742580 4.941617 6.002165 15 H 4.573541 5.949714 4.951020 3.759689 5.502356 16 H 4.010864 5.884320 5.607125 2.497312 4.694680 17 S 3.088138 3.455884 2.902371 3.659533 3.833868 18 O 2.545096 3.806169 3.797141 2.360646 3.205129 19 O 3.763226 3.437155 3.207082 4.739790 4.268336 11 12 13 14 15 11 C 0.000000 12 C 2.969512 0.000000 13 H 4.047710 1.079323 0.000000 14 H 2.737689 1.079445 1.799372 0.000000 15 H 1.080711 2.740822 3.763930 2.139417 0.000000 16 H 1.080773 4.049444 5.128050 3.764237 1.802705 17 S 4.201209 3.645132 4.040912 4.373964 4.790275 18 O 3.419012 3.976895 4.681273 4.495096 4.225684 19 O 5.581353 4.710635 4.859002 5.557454 6.174240 16 17 18 19 16 H 0.000000 17 S 4.834965 0.000000 18 O 3.788350 1.451749 0.000000 19 O 6.205325 1.423727 2.613488 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 0.535449 -0.414854 1.759763 2 6 0 0.144384 0.792375 1.238160 3 6 0 -1.054715 0.908493 0.385214 4 6 0 -1.555339 -0.365583 -0.197836 5 6 0 -0.711488 -1.564114 0.048262 6 6 0 0.093645 -1.633981 1.159441 7 1 0 1.274638 -0.467587 2.561666 8 1 0 0.556645 1.724887 1.627016 9 1 0 -0.918964 -2.445604 -0.561231 10 1 0 0.513469 -2.575423 1.500111 11 6 0 -2.702728 -0.469948 -0.883327 12 6 0 -1.646007 2.095001 0.176096 13 1 0 -1.293771 3.019121 0.608379 14 1 0 -2.529079 2.224531 -0.431035 15 1 0 -3.368742 0.361595 -1.064706 16 1 0 -3.058661 -1.397336 -1.309161 17 16 0 1.413623 0.364928 -0.789563 18 8 0 0.684439 -0.827760 -1.181175 19 8 0 2.763974 0.531839 -0.370408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5205754 0.9339772 0.8593776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8122487152 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000924 -0.000009 -0.000212 Ang= 0.11 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) = 0.544231159927E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.000249737 -0.000112510 -0.000242957 2 6 -0.001109371 0.000583965 0.002210666 3 6 0.000151531 -0.000057454 0.000285433 4 6 -0.000030830 0.000019262 -0.000086311 5 6 -0.006453181 -0.003302151 0.007267415 6 6 0.000166003 0.000446325 0.000157725 7 1 -0.000079064 0.000091422 -0.000068083 8 1 0.000023101 -0.000113490 0.000013309 9 1 0.000062069 -0.000013788 0.000074890 10 1 -0.000055539 -0.000060639 -0.000057191 11 6 0.000091294 -0.000069545 0.000055845 12 6 -0.000015260 0.000016410 -0.000007450 13 1 0.000007581 -0.000006701 -0.000025518 14 1 0.000014059 0.000004688 -0.000006811 15 1 -0.000008102 0.000018324 -0.000003697 16 1 0.000021919 0.000040772 -0.000007265 17 16 0.001438893 -0.000775159 -0.002156711 18 8 0.006232800 0.003249053 -0.007383294 19 8 -0.000208168 0.000041216 -0.000019996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007383294 RMS 0.001980972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009935476 RMS 0.001109568 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 6 5 8 7 9 10 11 12 DE= -1.09D-05 DEPred=-1.07D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.6427D-01 8.5126D-02 Trust test= 1.02D+00 RLast= 2.84D-02 DXMaxT set to 2.76D-01 ITU= 1 1 1 0 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00740 0.01043 0.01131 0.01437 0.01609 Eigenvalues --- 0.01812 0.02054 0.02683 0.02810 0.02917 Eigenvalues --- 0.02943 0.02998 0.03053 0.03203 0.04987 Eigenvalues --- 0.08463 0.11536 0.14038 0.15624 0.15850 Eigenvalues --- 0.15991 0.15998 0.16000 0.16002 0.17892 Eigenvalues --- 0.20744 0.21701 0.23029 0.24778 0.25014 Eigenvalues --- 0.25305 0.29109 0.30684 0.32636 0.32952 Eigenvalues --- 0.33306 0.34857 0.35489 0.35801 0.35821 Eigenvalues --- 0.35897 0.36011 0.36648 0.38760 0.47566 Eigenvalues --- 0.58251 0.59159 0.62186 0.877231000.00000 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 RFO step: Lambda=-4.44351125D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99711 -0.00958 0.01248 Iteration 1 RMS(Cart)= 0.00091990 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59272 -0.00038 -0.00001 -0.00084 -0.00084 2.59188 R2 2.70029 -0.00037 0.00000 -0.00059 -0.00059 2.69970 R3 2.06338 -0.00010 0.00000 -0.00030 -0.00030 2.06308 R4 2.78940 -0.00021 0.00001 -0.00049 -0.00048 2.78892 R5 2.06210 -0.00009 0.00001 -0.00030 -0.00029 2.06181 R6 4.59220 0.00291 0.00000 0.00000 0.00000 4.59220 R7 2.81172 -0.00003 0.00002 0.00017 0.00019 2.81191 R8 2.53615 0.00002 0.00000 0.00003 0.00003 2.53618 R9 2.80872 -0.00011 0.00002 -0.00003 0.00000 2.80872 R10 2.53343 -0.00011 -0.00001 -0.00019 -0.00020 2.53323 R11 2.59646 -0.00005 0.00002 0.00029 0.00032 2.59678 R12 2.06279 -0.00003 0.00001 -0.00012 -0.00011 2.06268 R13 3.78056 0.00994 0.00000 0.00000 0.00000 3.78056 R14 2.05157 0.00000 0.00000 -0.00002 -0.00002 2.05155 R15 2.04225 0.00002 0.00000 0.00005 0.00005 2.04230 R16 2.04237 -0.00004 0.00000 -0.00012 -0.00012 2.04224 R17 2.03962 -0.00001 0.00000 -0.00005 -0.00005 2.03958 R18 2.03985 -0.00001 0.00000 -0.00003 -0.00003 2.03983 R19 2.74341 0.00002 0.00000 0.00011 0.00011 2.74352 R20 2.69045 -0.00020 0.00002 -0.00035 -0.00033 2.69012 A1 2.09770 0.00008 0.00003 0.00023 0.00026 2.09796 A2 2.11141 -0.00015 -0.00001 -0.00077 -0.00078 2.11063 A3 2.06764 0.00006 -0.00001 0.00054 0.00053 2.06816 A4 2.11817 0.00002 -0.00001 -0.00031 -0.00033 2.11784 A5 2.10455 -0.00009 -0.00002 -0.00037 -0.00039 2.10416 A6 2.03264 0.00005 -0.00003 0.00066 0.00063 2.03327 A7 2.01795 0.00001 0.00001 0.00025 0.00026 2.01820 A8 2.11471 0.00000 0.00000 -0.00009 -0.00009 2.11462 A9 2.15045 -0.00001 -0.00001 -0.00013 -0.00014 2.15031 A10 2.02037 -0.00013 0.00001 -0.00004 -0.00003 2.02034 A11 2.15915 0.00010 -0.00001 0.00014 0.00013 2.15928 A12 2.10342 0.00003 -0.00001 -0.00010 -0.00011 2.10332 A13 2.10319 0.00004 -0.00001 -0.00041 -0.00042 2.10278 A14 2.03848 0.00007 0.00000 0.00097 0.00097 2.03945 A15 1.56839 -0.00025 0.00002 -0.00049 -0.00047 1.56792 A16 2.11984 -0.00008 0.00002 -0.00054 -0.00052 2.11932 A17 1.67784 -0.00024 -0.00001 -0.00009 -0.00010 1.67774 A18 1.65762 0.00037 -0.00007 0.00054 0.00048 1.65810 A19 2.06867 -0.00004 -0.00001 0.00025 0.00025 2.06891 A20 2.08111 0.00009 -0.00002 0.00052 0.00050 2.08162 A21 2.12289 -0.00007 0.00001 -0.00087 -0.00087 2.12202 A22 2.15719 -0.00001 0.00000 -0.00008 -0.00008 2.15711 A23 2.15331 0.00000 -0.00001 0.00007 0.00006 2.15337 A24 1.97268 0.00001 0.00001 0.00001 0.00002 1.97270 A25 2.15408 0.00000 0.00000 0.00003 0.00003 2.15411 A26 2.15815 0.00000 0.00000 0.00003 0.00003 2.15817 A27 1.97089 0.00000 0.00000 -0.00004 -0.00004 1.97085 A28 2.28118 0.00022 -0.00004 0.00146 0.00141 2.28259 A29 2.07955 -0.00095 -0.00009 0.00064 0.00055 2.08010 D1 0.36853 0.00010 -0.00011 0.00052 0.00042 0.36895 D2 -3.03323 0.00006 -0.00043 0.00053 0.00010 -3.03313 D3 -2.89662 0.00002 0.00002 0.00057 0.00060 -2.89602 D4 -0.01519 -0.00003 -0.00030 0.00058 0.00028 -0.01491 D5 0.01331 -0.00006 0.00016 0.00038 0.00054 0.01385 D6 3.00220 -0.00017 0.00002 -0.00043 -0.00040 3.00180 D7 -3.00779 0.00004 0.00003 0.00042 0.00045 -3.00733 D8 -0.01890 -0.00007 -0.00010 -0.00038 -0.00049 -0.01938 D9 -0.30842 -0.00010 -0.00006 -0.00167 -0.00173 -0.31015 D10 2.82082 -0.00001 0.00002 0.00053 0.00055 2.82138 D11 3.08314 -0.00004 0.00025 -0.00154 -0.00129 3.08186 D12 -0.07080 0.00005 0.00033 0.00067 0.00099 -0.06980 D13 -0.09737 0.00008 0.00016 0.00186 0.00202 -0.09535 D14 3.02092 0.00013 0.00008 0.00158 0.00166 3.02258 D15 3.05685 -0.00002 0.00008 -0.00040 -0.00031 3.05654 D16 -0.10805 0.00004 0.00000 -0.00067 -0.00067 -0.10872 D17 -0.00202 -0.00003 -0.00005 -0.00023 -0.00028 -0.00230 D18 -3.13024 -0.00006 -0.00006 -0.00150 -0.00155 -3.13179 D19 3.12627 0.00007 0.00004 0.00215 0.00218 3.12845 D20 -0.00195 0.00004 0.00003 0.00088 0.00091 -0.00105 D21 0.47202 -0.00005 -0.00012 -0.00128 -0.00140 0.47062 D22 -2.88855 0.00008 -0.00006 -0.00126 -0.00132 -2.88986 D23 -1.22167 0.00036 -0.00012 -0.00085 -0.00098 -1.22264 D24 -2.64707 -0.00011 -0.00004 -0.00101 -0.00105 -2.64813 D25 0.27555 0.00002 0.00003 -0.00100 -0.00097 0.27457 D26 1.94243 0.00031 -0.00004 -0.00059 -0.00063 1.94180 D27 -0.00974 -0.00003 0.00004 0.00015 0.00019 -0.00955 D28 3.13565 -0.00004 0.00005 -0.00051 -0.00046 3.13519 D29 3.10749 0.00003 -0.00005 -0.00013 -0.00018 3.10731 D30 -0.03031 0.00001 -0.00004 -0.00079 -0.00083 -0.03114 D31 -0.43878 0.00001 -0.00004 -0.00001 -0.00005 -0.43883 D32 2.85934 0.00011 0.00010 0.00069 0.00079 2.86013 D33 2.93213 -0.00015 -0.00011 -0.00022 -0.00033 2.93180 D34 -0.05293 -0.00004 0.00003 0.00048 0.00051 -0.05242 D35 1.19255 -0.00042 -0.00003 -0.00069 -0.00072 1.19183 D36 -1.79251 -0.00031 0.00011 0.00000 0.00012 -1.79239 D37 1.18149 -0.00006 0.00005 -0.00029 -0.00024 1.18125 D38 -0.92480 -0.00005 0.00005 0.00019 0.00024 -0.92456 D39 -3.06154 0.00000 0.00005 0.00066 0.00071 -3.06083 D40 1.88779 -0.00004 -0.00034 0.00008 -0.00026 1.88753 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003481 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.164707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675636 -0.110359 1.617633 2 6 0 0.167656 0.989475 0.974592 3 6 0 -1.106772 0.924704 0.233159 4 6 0 -1.577574 -0.442064 -0.119594 5 6 0 -0.644158 -1.551338 0.208073 6 6 0 0.257995 -1.422349 1.236559 7 1 0 1.484144 -0.011690 2.344590 8 1 0 0.555346 1.986308 1.190076 9 1 0 -0.849462 -2.520228 -0.250764 10 1 0 0.762724 -2.284421 1.661626 11 6 0 -2.771579 -0.698191 -0.672548 12 6 0 -1.785055 2.039468 -0.080590 13 1 0 -1.452770 3.031735 0.183747 14 1 0 -2.723880 2.038491 -0.613295 15 1 0 -3.500308 0.066018 -0.902616 16 1 0 -3.105704 -1.692704 -0.931848 17 16 0 1.277616 0.338676 -1.086909 18 8 0 0.591053 -0.931527 -1.238451 19 8 0 2.646196 0.630567 -0.825597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371561 0.000000 3 C 2.482962 1.475834 0.000000 4 C 2.864426 2.508460 1.487999 0.000000 5 C 2.409385 2.775307 2.519013 1.486311 0.000000 6 C 1.428621 2.427691 2.894487 2.483832 1.374155 7 H 1.091736 2.147642 3.470997 3.953674 3.385984 8 H 2.143196 1.091061 2.192107 3.487345 3.862394 9 H 3.409442 3.854094 3.488258 2.205928 1.091525 10 H 2.176250 3.397722 3.979197 3.470449 2.151637 11 C 4.180163 3.768340 2.495130 1.340525 2.455458 12 C 3.682488 2.455397 1.342090 2.490496 3.778738 13 H 4.056956 2.724342 2.135822 3.489250 4.653924 14 H 4.599055 3.461618 2.138234 2.776853 4.229275 15 H 4.880703 4.222634 2.785020 2.137329 3.465121 16 H 4.827235 4.641496 3.493393 2.135191 2.716360 17 S 2.806877 2.430090 2.787708 3.114058 2.990376 18 O 2.972992 2.960924 2.914419 2.488847 2.000586 19 O 3.225128 3.084259 3.910530 4.414658 4.081129 6 7 8 9 10 6 C 0.000000 7 H 2.172816 0.000000 8 H 3.421918 2.487482 0.000000 9 H 2.154978 4.298178 4.935420 0.000000 10 H 1.085634 2.480361 4.301685 2.512366 0.000000 11 C 3.653411 5.261709 4.663082 2.681837 4.522807 12 C 4.230025 4.558115 2.663625 4.657802 5.312486 13 H 4.886102 4.749436 2.477528 5.601524 5.945927 14 H 4.928585 5.537129 3.742753 4.942346 6.001603 15 H 4.573417 5.949381 4.951283 3.760393 5.502120 16 H 4.011178 5.884518 5.607226 2.497858 4.694781 17 S 3.088582 3.455517 2.901900 3.660182 3.834083 18 O 2.545094 3.805508 3.796417 2.361055 3.204721 19 O 3.764366 3.436997 3.205093 4.741051 4.269766 11 12 13 14 15 11 C 0.000000 12 C 2.969583 0.000000 13 H 4.047820 1.079297 0.000000 14 H 2.737739 1.079429 1.799314 0.000000 15 H 1.080737 2.740862 3.764050 2.139439 0.000000 16 H 1.080709 4.049427 5.128067 3.764184 1.802684 17 S 4.200329 3.644904 4.040067 4.373288 4.789244 18 O 3.417892 3.976600 4.680524 4.494509 4.224585 19 O 5.580439 4.709142 4.856532 5.555631 6.172856 16 17 18 19 16 H 0.000000 17 S 4.833636 0.000000 18 O 3.786741 1.451809 0.000000 19 O 6.204291 1.423550 2.614229 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 0.535215 -0.415276 1.759541 2 6 0 0.145116 0.791868 1.238190 3 6 0 -1.054377 0.908568 0.386319 4 6 0 -1.555402 -0.364915 -0.197938 5 6 0 -0.712681 -1.564184 0.048429 6 6 0 0.092416 -1.633985 1.159847 7 1 0 1.274502 -0.467739 2.561157 8 1 0 0.558583 1.723690 1.626992 9 1 0 -0.920227 -2.446106 -0.560311 10 1 0 0.511669 -2.575863 1.499985 11 6 0 -2.702245 -0.468303 -0.884283 12 6 0 -1.644495 2.095612 0.176813 13 1 0 -1.290999 3.019607 0.608270 14 1 0 -2.527127 2.225925 -0.430762 15 1 0 -3.367586 0.363784 -1.065787 16 1 0 -3.058161 -1.395099 -1.311257 17 16 0 1.413703 0.364056 -0.789864 18 8 0 0.683662 -0.828382 -1.180866 19 8 0 2.763689 0.532207 -0.370631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5203082 0.9341386 0.8595623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8240080915 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000003 0.000230 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.544122807167E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000013076 -0.000329072 0.000056241 2 6 -0.001266188 0.000900942 0.002102240 3 6 0.000061972 -0.000016669 -0.000033389 4 6 0.000033007 0.000003994 0.000080038 5 6 -0.006303893 -0.003177977 0.007394057 6 6 0.000072494 0.000143940 -0.000039884 7 1 0.000023861 0.000018112 0.000021165 8 1 0.000012403 0.000013805 -0.000004384 9 1 0.000008048 0.000016391 0.000030103 10 1 -0.000036459 -0.000047273 0.000009640 11 6 -0.000010709 -0.000029651 -0.000035240 12 6 -0.000008342 0.000004737 -0.000061395 13 1 -0.000010345 -0.000000022 0.000021640 14 1 -0.000012507 0.000000701 0.000025551 15 1 -0.000014788 0.000009640 0.000001419 16 1 0.000002609 0.000008448 -0.000000128 17 16 0.001229000 -0.000849050 -0.002166470 18 8 0.006338724 0.003317491 -0.007386320 19 8 -0.000105812 0.000011511 -0.000014884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394057 RMS 0.001983223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009921991 RMS 0.001106370 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 6 5 8 7 9 10 11 12 13 DE= -1.08D-06 DEPred=-1.16D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-03 DXNew= 4.6427D-01 1.9430D-02 Trust test= 9.30D-01 RLast= 6.48D-03 DXMaxT set to 2.76D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00737 0.01031 0.01131 0.01474 0.01701 Eigenvalues --- 0.01812 0.02137 0.02618 0.02805 0.02919 Eigenvalues --- 0.02979 0.03040 0.03160 0.03183 0.04929 Eigenvalues --- 0.07991 0.10487 0.13097 0.15645 0.15856 Eigenvalues --- 0.15991 0.15997 0.16000 0.16005 0.17874 Eigenvalues --- 0.20275 0.20823 0.22763 0.24699 0.25060 Eigenvalues --- 0.25329 0.29189 0.30465 0.32605 0.32938 Eigenvalues --- 0.33310 0.35293 0.35786 0.35799 0.35894 Eigenvalues --- 0.36002 0.36022 0.38987 0.42681 0.48315 Eigenvalues --- 0.58185 0.59406 0.62166 0.864771000.00000 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 RFO step: Lambda=-3.69217115D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95238 0.11417 -0.04455 -0.02200 Iteration 1 RMS(Cart)= 0.00040554 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000036 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 2.59188 0.00023 0.00013 0.00034 0.00047 2.59235 R2 2.69970 -0.00017 -0.00001 -0.00029 -0.00030 2.69941 R3 2.06308 0.00003 0.00000 0.00000 0.00000 2.06308 R4 2.78892 -0.00003 0.00001 -0.00010 -0.00009 2.78883 R5 2.06181 0.00002 -0.00003 -0.00001 -0.00004 2.06177 R6 4.59220 0.00292 0.00000 0.00000 0.00000 4.59220 R7 2.81191 -0.00006 -0.00001 0.00007 0.00005 2.81196 R8 2.53618 0.00002 0.00000 0.00005 0.00005 2.53623 R9 2.80872 -0.00006 -0.00004 -0.00002 -0.00006 2.80866 R10 2.53323 0.00004 0.00001 0.00000 0.00001 2.53324 R11 2.59678 -0.00009 -0.00008 0.00002 -0.00006 2.59672 R12 2.06268 -0.00003 -0.00003 -0.00008 -0.00012 2.06257 R13 3.78056 0.00992 0.00000 0.00000 0.00000 3.78056 R14 2.05155 0.00002 -0.00002 0.00008 0.00006 2.05161 R15 2.04230 0.00002 0.00000 0.00005 0.00005 2.04235 R16 2.04224 -0.00001 0.00001 -0.00006 -0.00005 2.04219 R17 2.03958 0.00000 -0.00001 0.00000 -0.00001 2.03956 R18 2.03983 0.00000 0.00000 -0.00001 -0.00001 2.03982 R19 2.74352 -0.00012 -0.00003 -0.00042 -0.00045 2.74307 R20 2.69012 -0.00010 -0.00003 -0.00024 -0.00026 2.68986 A1 2.09796 -0.00002 -0.00003 0.00011 0.00008 2.09804 A2 2.11063 -0.00001 0.00000 -0.00028 -0.00027 2.11036 A3 2.06816 0.00003 0.00002 0.00018 0.00020 2.06836 A4 2.11784 0.00000 0.00002 -0.00027 -0.00025 2.11759 A5 2.10416 0.00000 -0.00002 -0.00002 -0.00004 2.10413 A6 2.03327 0.00000 0.00004 0.00020 0.00024 2.03350 A7 2.01820 -0.00003 0.00002 0.00008 0.00010 2.01830 A8 2.11462 0.00004 0.00000 0.00006 0.00005 2.11468 A9 2.15031 -0.00001 -0.00002 -0.00014 -0.00016 2.15016 A10 2.02034 -0.00004 -0.00002 0.00009 0.00007 2.02041 A11 2.15928 0.00003 0.00001 0.00002 0.00002 2.15931 A12 2.10332 0.00001 0.00001 -0.00009 -0.00008 2.10323 A13 2.10278 0.00015 0.00003 -0.00009 -0.00007 2.10271 A14 2.03945 -0.00004 0.00007 0.00027 0.00033 2.03978 A15 1.56792 -0.00024 -0.00009 -0.00021 -0.00030 1.56762 A16 2.11932 -0.00008 -0.00009 -0.00020 -0.00029 2.11903 A17 1.67774 -0.00022 0.00001 -0.00006 -0.00005 1.67769 A18 1.65810 0.00035 0.00005 0.00040 0.00045 1.65855 A19 2.06891 -0.00006 0.00002 0.00013 0.00015 2.06907 A20 2.08162 0.00005 0.00002 0.00038 0.00040 2.08202 A21 2.12202 0.00000 -0.00007 -0.00035 -0.00043 2.12160 A22 2.15711 0.00000 -0.00002 0.00001 -0.00001 2.15710 A23 2.15337 0.00000 0.00003 0.00000 0.00003 2.15340 A24 1.97270 0.00000 -0.00001 -0.00001 -0.00002 1.97268 A25 2.15411 0.00000 0.00000 -0.00001 -0.00001 2.15410 A26 2.15817 0.00000 0.00000 0.00002 0.00002 2.15820 A27 1.97085 0.00000 -0.00001 -0.00002 -0.00003 1.97082 A28 2.28259 0.00009 0.00008 0.00090 0.00099 2.28358 A29 2.08010 -0.00099 0.00017 0.00004 0.00021 2.08031 D1 0.36895 0.00007 -0.00026 0.00038 0.00013 0.36907 D2 -3.03313 0.00004 -0.00008 0.00002 -0.00006 -3.03319 D3 -2.89602 -0.00001 -0.00030 0.00048 0.00018 -2.89585 D4 -0.01491 -0.00004 -0.00013 0.00011 -0.00001 -0.01492 D5 0.01385 -0.00007 0.00011 -0.00055 -0.00044 0.01341 D6 3.00180 -0.00014 -0.00015 0.00059 0.00043 3.00223 D7 -3.00733 0.00001 0.00016 -0.00061 -0.00045 -3.00779 D8 -0.01938 -0.00006 -0.00011 0.00053 0.00042 -0.01897 D9 -0.31015 -0.00006 0.00032 -0.00013 0.00020 -0.30995 D10 2.82138 -0.00001 -0.00008 -0.00022 -0.00030 2.82108 D11 3.08186 -0.00003 0.00017 0.00025 0.00042 3.08227 D12 -0.06980 0.00001 -0.00023 0.00015 -0.00008 -0.06989 D13 -0.09535 0.00006 -0.00025 0.00008 -0.00017 -0.09553 D14 3.02258 0.00014 -0.00029 0.00066 0.00037 3.02294 D15 3.05654 0.00002 0.00016 0.00018 0.00034 3.05687 D16 -0.10872 0.00009 0.00012 0.00076 0.00087 -0.10785 D17 -0.00230 -0.00004 0.00028 -0.00036 -0.00009 -0.00238 D18 -3.13179 0.00000 0.00026 0.00069 0.00095 -3.13084 D19 3.12845 0.00000 -0.00015 -0.00046 -0.00062 3.12783 D20 -0.00105 0.00005 -0.00017 0.00058 0.00042 -0.00063 D21 0.47062 0.00000 0.00015 -0.00025 -0.00010 0.47052 D22 -2.88986 0.00011 0.00017 -0.00041 -0.00024 -2.89010 D23 -1.22264 0.00038 0.00019 -0.00005 0.00014 -1.22251 D24 -2.64813 -0.00007 0.00019 -0.00081 -0.00062 -2.64875 D25 0.27457 0.00004 0.00021 -0.00097 -0.00076 0.27382 D26 1.94180 0.00031 0.00022 -0.00061 -0.00038 1.94141 D27 -0.00955 -0.00004 -0.00001 -0.00044 -0.00045 -0.01000 D28 3.13519 -0.00004 -0.00002 -0.00047 -0.00049 3.13470 D29 3.10731 0.00003 -0.00005 0.00017 0.00012 3.10742 D30 -0.03114 0.00004 -0.00007 0.00014 0.00007 -0.03107 D31 -0.43883 0.00002 -0.00007 0.00048 0.00041 -0.43841 D32 2.86013 0.00009 0.00019 -0.00075 -0.00056 2.85957 D33 2.93180 -0.00011 -0.00011 0.00059 0.00047 2.93228 D34 -0.05242 -0.00004 0.00015 -0.00065 -0.00050 -0.05292 D35 1.19183 -0.00037 -0.00016 0.00019 0.00003 1.19186 D36 -1.79239 -0.00030 0.00010 -0.00104 -0.00094 -1.79334 D37 1.18125 0.00003 -0.00006 0.00038 0.00032 1.18157 D38 -0.92456 -0.00008 -0.00008 0.00050 0.00042 -0.92413 D39 -3.06083 -0.00003 0.00000 0.00064 0.00064 -3.06019 D40 1.88753 -0.00001 0.00074 -0.00079 -0.00005 1.88748 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.016934D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4286 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4758 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,17) 2.4301 -DE/DX = 0.0029 ! ! R7 R(3,4) 1.488 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.3421 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4863 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.3405 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3742 -DE/DX = -0.0001 ! ! R12 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,18) 2.0006 -DE/DX = 0.0099 ! ! R14 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0807 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0794 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4235 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2045 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9304 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.4971 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3434 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.5595 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6346 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.1589 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.2038 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.7572 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7178 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5111 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4802 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 116.8516 -DE/DX = 0.0 ! ! A15 A(4,5,18) 89.8352 -DE/DX = -0.0002 ! ! A16 A(6,5,9) 121.428 -DE/DX = -0.0001 ! ! A17 A(6,5,18) 96.1272 -DE/DX = -0.0002 ! ! A18 A(9,5,18) 95.0022 -DE/DX = 0.0004 ! ! A19 A(1,6,5) 118.5401 -DE/DX = -0.0001 ! ! A20 A(1,6,10) 119.2678 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.583 -DE/DX = 0.0 ! ! A22 A(4,11,15) 123.5933 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.3791 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0273 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.4211 -DE/DX = 0.0 ! ! A26 A(3,12,14) 123.6542 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9215 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.7831 -DE/DX = 0.0001 ! ! A29 A(5,18,17) 119.1809 -DE/DX = -0.001 ! ! D1 D(6,1,2,3) 21.139 -DE/DX = 0.0001 ! ! D2 D(6,1,2,8) -173.7853 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.93 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.8543 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7937 -DE/DX = -0.0001 ! ! D6 D(2,1,6,10) 171.9905 -DE/DX = -0.0001 ! ! D7 D(7,1,6,5) -172.3074 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.1107 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -17.7701 -DE/DX = -0.0001 ! ! D10 D(1,2,3,12) 161.653 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.5773 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -3.9995 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -5.4634 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) 173.1809 -DE/DX = 0.0001 ! ! D15 D(12,3,4,5) 175.1266 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -6.2292 -DE/DX = 0.0001 ! ! D17 D(2,3,12,13) -0.1316 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -179.4383 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 179.2469 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -0.0599 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 26.9645 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.5769 -DE/DX = 0.0001 ! ! D23 D(3,4,5,18) -70.0522 -DE/DX = 0.0004 ! ! D24 D(11,4,5,6) -151.7266 -DE/DX = -0.0001 ! ! D25 D(11,4,5,9) 15.732 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 111.2567 -DE/DX = 0.0003 ! ! D27 D(3,4,11,15) -0.5471 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 179.6331 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 178.0356 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -1.7842 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -25.143 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 163.8735 -DE/DX = 0.0001 ! ! D33 D(9,5,6,1) 167.98 -DE/DX = -0.0001 ! ! D34 D(9,5,6,10) -3.0036 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 68.2869 -DE/DX = -0.0004 ! ! D36 D(18,5,6,10) -102.6967 -DE/DX = -0.0003 ! ! D37 D(4,5,18,17) 67.6806 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -52.9732 -DE/DX = -0.0001 ! ! D39 D(9,5,18,17) -175.3729 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 108.1474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675636 -0.110359 1.617633 2 6 0 0.167656 0.989475 0.974592 3 6 0 -1.106772 0.924704 0.233159 4 6 0 -1.577574 -0.442064 -0.119594 5 6 0 -0.644158 -1.551338 0.208073 6 6 0 0.257995 -1.422349 1.236559 7 1 0 1.484144 -0.011690 2.344590 8 1 0 0.555346 1.986308 1.190076 9 1 0 -0.849462 -2.520228 -0.250764 10 1 0 0.762724 -2.284421 1.661626 11 6 0 -2.771579 -0.698191 -0.672548 12 6 0 -1.785055 2.039468 -0.080590 13 1 0 -1.452770 3.031735 0.183747 14 1 0 -2.723880 2.038491 -0.613295 15 1 0 -3.500308 0.066018 -0.902616 16 1 0 -3.105704 -1.692704 -0.931848 17 16 0 1.277616 0.338676 -1.086909 18 8 0 0.591053 -0.931527 -1.238451 19 8 0 2.646196 0.630567 -0.825597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371561 0.000000 3 C 2.482962 1.475834 0.000000 4 C 2.864426 2.508460 1.487999 0.000000 5 C 2.409385 2.775307 2.519013 1.486311 0.000000 6 C 1.428621 2.427691 2.894487 2.483832 1.374155 7 H 1.091736 2.147642 3.470997 3.953674 3.385984 8 H 2.143196 1.091061 2.192107 3.487345 3.862394 9 H 3.409442 3.854094 3.488258 2.205928 1.091525 10 H 2.176250 3.397722 3.979197 3.470449 2.151637 11 C 4.180163 3.768340 2.495130 1.340525 2.455458 12 C 3.682488 2.455397 1.342090 2.490496 3.778738 13 H 4.056956 2.724342 2.135822 3.489250 4.653924 14 H 4.599055 3.461618 2.138234 2.776853 4.229275 15 H 4.880703 4.222634 2.785020 2.137329 3.465121 16 H 4.827235 4.641496 3.493393 2.135191 2.716360 17 S 2.806877 2.430090 2.787708 3.114058 2.990376 18 O 2.972992 2.960924 2.914419 2.488847 2.000586 19 O 3.225128 3.084259 3.910530 4.414658 4.081129 6 7 8 9 10 6 C 0.000000 7 H 2.172816 0.000000 8 H 3.421918 2.487482 0.000000 9 H 2.154978 4.298178 4.935420 0.000000 10 H 1.085634 2.480361 4.301685 2.512366 0.000000 11 C 3.653411 5.261709 4.663082 2.681837 4.522807 12 C 4.230025 4.558115 2.663625 4.657802 5.312486 13 H 4.886102 4.749436 2.477528 5.601524 5.945927 14 H 4.928585 5.537129 3.742753 4.942346 6.001603 15 H 4.573417 5.949381 4.951283 3.760393 5.502120 16 H 4.011178 5.884518 5.607226 2.497858 4.694781 17 S 3.088582 3.455517 2.901900 3.660182 3.834083 18 O 2.545094 3.805508 3.796417 2.361055 3.204721 19 O 3.764366 3.436997 3.205093 4.741051 4.269766 11 12 13 14 15 11 C 0.000000 12 C 2.969583 0.000000 13 H 4.047820 1.079297 0.000000 14 H 2.737739 1.079429 1.799314 0.000000 15 H 1.080737 2.740862 3.764050 2.139439 0.000000 16 H 1.080709 4.049427 5.128067 3.764184 1.802684 17 S 4.200329 3.644904 4.040067 4.373288 4.789244 18 O 3.417892 3.976600 4.680524 4.494509 4.224585 19 O 5.580439 4.709142 4.856532 5.555631 6.172856 16 17 18 19 16 H 0.000000 17 S 4.833636 0.000000 18 O 3.786741 1.451809 0.000000 19 O 6.204291 1.423550 2.614229 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 0.535215 -0.415276 1.759541 2 6 0 0.145116 0.791868 1.238190 3 6 0 -1.054377 0.908568 0.386319 4 6 0 -1.555402 -0.364915 -0.197938 5 6 0 -0.712681 -1.564184 0.048429 6 6 0 0.092416 -1.633985 1.159847 7 1 0 1.274502 -0.467739 2.561157 8 1 0 0.558583 1.723690 1.626992 9 1 0 -0.920227 -2.446106 -0.560311 10 1 0 0.511669 -2.575863 1.499985 11 6 0 -2.702245 -0.468303 -0.884283 12 6 0 -1.644495 2.095612 0.176813 13 1 0 -1.290999 3.019607 0.608270 14 1 0 -2.527127 2.225925 -0.430762 15 1 0 -3.367586 0.363784 -1.065787 16 1 0 -3.058161 -1.395099 -1.311257 17 16 0 1.413703 0.364056 -0.789864 18 8 0 0.683662 -0.828382 -1.180866 19 8 0 2.763689 0.532207 -0.370631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5203082 0.9341386 0.8595623 ********************************************************************** 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 -- -1.17571 -1.11019 -1.07955 -1.01686 -0.99372 Alpha occ. eigenvalues -- -0.90287 -0.84619 -0.77269 -0.74583 -0.71977 Alpha occ. eigenvalues -- -0.63398 -0.60968 -0.60080 -0.58246 -0.54732 Alpha occ. eigenvalues -- -0.54327 -0.52768 -0.52396 -0.51298 -0.49247 Alpha occ. eigenvalues -- -0.47656 -0.45515 -0.44339 -0.43624 -0.42869 Alpha occ. eigenvalues -- -0.40372 -0.37710 -0.34975 -0.31574 Alpha virt. eigenvalues -- -0.03099 -0.01593 0.01453 0.02754 0.04637 Alpha virt. eigenvalues -- 0.08297 0.10034 0.13439 0.13618 0.15005 Alpha virt. eigenvalues -- 0.16434 0.17605 0.18870 0.19540 0.20474 Alpha virt. eigenvalues -- 0.21025 0.21187 0.21365 0.21786 0.22161 Alpha virt. eigenvalues -- 0.22300 0.22794 0.23466 0.27889 0.28883 Alpha virt. eigenvalues -- 0.29370 0.30022 0.33088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.313959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910247 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993617 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.924776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325746 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853350 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853325 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831663 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335462 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.396199 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839537 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838464 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841669 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.823364 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611393 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.611444 Mulliken charges: 1 1 C -0.022849 2 C -0.313959 3 C 0.089753 4 C 0.006383 5 C 0.075224 6 C -0.325746 7 H 0.146650 8 H 0.167784 9 H 0.146675 10 H 0.168337 11 C -0.335462 12 C -0.396199 13 H 0.160463 14 H 0.161536 15 H 0.159281 16 H 0.158331 17 S 1.176636 18 O -0.611393 19 O -0.611444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123800 2 C -0.146175 3 C 0.089753 4 C 0.006383 5 C 0.221899 6 C -0.157409 11 C -0.017851 12 C -0.074200 17 S 1.176636 18 O -0.611393 19 O -0.611444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0684 Y= 0.4140 Z= -0.0564 Tot= 2.1102 N-N= 3.468240080915D+02 E-N=-6.218901569075D+02 KE=-3.449830723608D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,0.675635777,-0.1103591478, 1.6176328865|C,0.1676562864,0.9894752464,0.9745919204|C,-1.1067721959, 0.9247039146,0.2331588253|C,-1.5775736681,-0.4420635211,-0.1195941428| C,-0.6441580239,-1.5513384102,0.2080730792|C,0.2579949748,-1.422348661 5,1.2365588044|H,1.4841435816,-0.0116903488,2.344590041|H,0.5553464581 ,1.9863084575,1.1900756365|H,-0.8494623584,-2.5202275678,-0.250763724| H,0.7627236041,-2.2844205398,1.6616258351|C,-2.7715787116,-0.698191249 9,-0.6725478427|C,-1.7850551103,2.0394679851,-0.080590243|H,-1.4527700 364,3.0317349519,0.1837469824|H,-2.7238801438,2.038490966,-0.613295179 9|H,-3.5003076681,0.0660175589,-0.9026156991|H,-3.1057037844,-1.692704 226,-0.9318484381|S,1.2776159254,0.3386759386,-1.0869092488|O,0.591053 4601,-0.9315271253,-1.2384506751|O,2.6461955433,0.6305671392,-0.825597 4174||Version=EM64W-G09RevD.01|State=1-A|HF=0.0054412|RMSD=8.889e-009| RMSF=1.983e-003|Dipole=-0.8210849,0.1182096,0.0333511|PG=C01 [X(C8H8O2 S1)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:38:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.675635777,-0.1103591478,1.6176328865 C,0,0.1676562864,0.9894752464,0.9745919204 C,0,-1.1067721959,0.9247039146,0.2331588253 C,0,-1.5775736681,-0.4420635211,-0.1195941428 C,0,-0.6441580239,-1.5513384102,0.2080730792 C,0,0.2579949748,-1.4223486615,1.2365588044 H,0,1.4841435816,-0.0116903488,2.344590041 H,0,0.5553464581,1.9863084575,1.1900756365 H,0,-0.8494623584,-2.5202275678,-0.250763724 H,0,0.7627236041,-2.2844205398,1.6616258351 C,0,-2.7715787116,-0.6981912499,-0.6725478427 C,0,-1.7850551103,2.0394679851,-0.080590243 H,0,-1.4527700364,3.0317349519,0.1837469824 H,0,-2.7238801438,2.038490966,-0.6132951799 H,0,-3.5003076681,0.0660175589,-0.9026156991 H,0,-3.1057037844,-1.692704226,-0.9318484381 S,0,1.2776159254,0.3386759386,-1.0869092488 O,0,0.5910534601,-0.9315271253,-1.2384506751 O,0,2.6461955433,0.6305671392,-0.8255974174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4286 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4758 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.4301 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.3421 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4863 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3405 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3742 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(5,18) 2.0006 frozen, calculate D2E/DX2 analyt! ! R14 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0794 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4235 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2045 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9304 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.4971 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3434 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.5595 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6346 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.1589 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.2038 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.7572 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7178 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5111 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4802 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8516 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 89.8352 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.428 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 96.1272 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 95.0022 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5401 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.2678 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.583 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 123.5933 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.3791 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0273 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 123.4211 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 123.6542 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9215 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.7831 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.1809 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.7853 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.93 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.8543 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7937 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.9905 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.3074 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.1107 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -17.7701 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 161.653 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.5773 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -3.9995 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -5.4634 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1809 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 175.1266 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -6.2292 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -0.1316 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -179.4383 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 179.2469 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -0.0599 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 26.9645 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -165.5769 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -70.0522 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -151.7266 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 15.732 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 111.2567 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -0.5471 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 179.6331 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 178.0356 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -1.7842 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.143 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 163.8735 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.98 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.0036 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 68.2869 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,10) -102.6967 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 67.6806 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -52.9732 calculate D2E/DX2 analytically ! ! D39 D(9,5,18,17) -175.3729 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 108.1474 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 0.675636 -0.110359 1.617633 2 6 0 0.167656 0.989475 0.974592 3 6 0 -1.106772 0.924704 0.233159 4 6 0 -1.577574 -0.442064 -0.119594 5 6 0 -0.644158 -1.551338 0.208073 6 6 0 0.257995 -1.422349 1.236559 7 1 0 1.484144 -0.011690 2.344590 8 1 0 0.555346 1.986308 1.190076 9 1 0 -0.849462 -2.520228 -0.250764 10 1 0 0.762724 -2.284421 1.661626 11 6 0 -2.771579 -0.698191 -0.672548 12 6 0 -1.785055 2.039468 -0.080590 13 1 0 -1.452770 3.031735 0.183747 14 1 0 -2.723880 2.038491 -0.613295 15 1 0 -3.500308 0.066018 -0.902616 16 1 0 -3.105704 -1.692704 -0.931848 17 16 0 1.277616 0.338676 -1.086909 18 8 0 0.591053 -0.931527 -1.238451 19 8 0 2.646196 0.630567 -0.825597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371561 0.000000 3 C 2.482962 1.475834 0.000000 4 C 2.864426 2.508460 1.487999 0.000000 5 C 2.409385 2.775307 2.519013 1.486311 0.000000 6 C 1.428621 2.427691 2.894487 2.483832 1.374155 7 H 1.091736 2.147642 3.470997 3.953674 3.385984 8 H 2.143196 1.091061 2.192107 3.487345 3.862394 9 H 3.409442 3.854094 3.488258 2.205928 1.091525 10 H 2.176250 3.397722 3.979197 3.470449 2.151637 11 C 4.180163 3.768340 2.495130 1.340525 2.455458 12 C 3.682488 2.455397 1.342090 2.490496 3.778738 13 H 4.056956 2.724342 2.135822 3.489250 4.653924 14 H 4.599055 3.461618 2.138234 2.776853 4.229275 15 H 4.880703 4.222634 2.785020 2.137329 3.465121 16 H 4.827235 4.641496 3.493393 2.135191 2.716360 17 S 2.806877 2.430090 2.787708 3.114058 2.990376 18 O 2.972992 2.960924 2.914419 2.488847 2.000586 19 O 3.225128 3.084259 3.910530 4.414658 4.081129 6 7 8 9 10 6 C 0.000000 7 H 2.172816 0.000000 8 H 3.421918 2.487482 0.000000 9 H 2.154978 4.298178 4.935420 0.000000 10 H 1.085634 2.480361 4.301685 2.512366 0.000000 11 C 3.653411 5.261709 4.663082 2.681837 4.522807 12 C 4.230025 4.558115 2.663625 4.657802 5.312486 13 H 4.886102 4.749436 2.477528 5.601524 5.945927 14 H 4.928585 5.537129 3.742753 4.942346 6.001603 15 H 4.573417 5.949381 4.951283 3.760393 5.502120 16 H 4.011178 5.884518 5.607226 2.497858 4.694781 17 S 3.088582 3.455517 2.901900 3.660182 3.834083 18 O 2.545094 3.805508 3.796417 2.361055 3.204721 19 O 3.764366 3.436997 3.205093 4.741051 4.269766 11 12 13 14 15 11 C 0.000000 12 C 2.969583 0.000000 13 H 4.047820 1.079297 0.000000 14 H 2.737739 1.079429 1.799314 0.000000 15 H 1.080737 2.740862 3.764050 2.139439 0.000000 16 H 1.080709 4.049427 5.128067 3.764184 1.802684 17 S 4.200329 3.644904 4.040067 4.373288 4.789244 18 O 3.417892 3.976600 4.680524 4.494509 4.224585 19 O 5.580439 4.709142 4.856532 5.555631 6.172856 16 17 18 19 16 H 0.000000 17 S 4.833636 0.000000 18 O 3.786741 1.451809 0.000000 19 O 6.204291 1.423550 2.614229 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 0.535215 -0.415276 1.759541 2 6 0 0.145116 0.791868 1.238190 3 6 0 -1.054377 0.908568 0.386319 4 6 0 -1.555402 -0.364915 -0.197938 5 6 0 -0.712681 -1.564184 0.048429 6 6 0 0.092416 -1.633985 1.159847 7 1 0 1.274502 -0.467739 2.561157 8 1 0 0.558583 1.723690 1.626992 9 1 0 -0.920227 -2.446106 -0.560311 10 1 0 0.511669 -2.575863 1.499985 11 6 0 -2.702245 -0.468303 -0.884283 12 6 0 -1.644495 2.095612 0.176813 13 1 0 -1.290999 3.019607 0.608270 14 1 0 -2.527127 2.225925 -0.430762 15 1 0 -3.367586 0.363784 -1.065787 16 1 0 -3.058161 -1.395099 -1.311257 17 16 0 1.413703 0.364056 -0.789864 18 8 0 0.683662 -0.828382 -1.180866 19 8 0 2.763689 0.532207 -0.370631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5203082 0.9341386 0.8595623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8240080915 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.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) = 0.544122807588E-02 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -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=2.68D-01 Max=4.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.21D-02 Max=9.66D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.73D-02 Max=2.50D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.07D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.92D-03 Max=2.55D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.58D-04 Max=6.14D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.04D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.67D-05 Max=4.65D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.56D-06 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.10D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.68D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.16D-07 Max=7.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.95D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.37D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 102.79 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 -- -1.17571 -1.11019 -1.07955 -1.01686 -0.99372 Alpha occ. eigenvalues -- -0.90287 -0.84619 -0.77269 -0.74583 -0.71977 Alpha occ. eigenvalues -- -0.63398 -0.60968 -0.60080 -0.58246 -0.54732 Alpha occ. eigenvalues -- -0.54327 -0.52768 -0.52396 -0.51298 -0.49247 Alpha occ. eigenvalues -- -0.47656 -0.45515 -0.44339 -0.43624 -0.42869 Alpha occ. eigenvalues -- -0.40372 -0.37710 -0.34975 -0.31574 Alpha virt. eigenvalues -- -0.03099 -0.01593 0.01453 0.02754 0.04637 Alpha virt. eigenvalues -- 0.08297 0.10034 0.13439 0.13618 0.15005 Alpha virt. eigenvalues -- 0.16434 0.17605 0.18870 0.19540 0.20474 Alpha virt. eigenvalues -- 0.21025 0.21187 0.21365 0.21786 0.22161 Alpha virt. eigenvalues -- 0.22300 0.22794 0.23466 0.27889 0.28883 Alpha virt. eigenvalues -- 0.29370 0.30022 0.33088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.313959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910247 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993617 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.924776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325746 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853350 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853325 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831663 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335462 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.396199 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839537 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838464 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841669 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.823364 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611393 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.611444 Mulliken charges: 1 1 C -0.022849 2 C -0.313959 3 C 0.089753 4 C 0.006383 5 C 0.075224 6 C -0.325746 7 H 0.146650 8 H 0.167784 9 H 0.146675 10 H 0.168337 11 C -0.335462 12 C -0.396199 13 H 0.160463 14 H 0.161536 15 H 0.159281 16 H 0.158331 17 S 1.176636 18 O -0.611393 19 O -0.611444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123800 2 C -0.146175 3 C 0.089753 4 C 0.006383 5 C 0.221899 6 C -0.157409 11 C -0.017851 12 C -0.074200 17 S 1.176636 18 O -0.611393 19 O -0.611444 APT charges: 1 1 C 0.226899 2 C -0.525028 3 C 0.191388 4 C -0.007192 5 C 0.264530 6 C -0.674619 7 H 0.164632 8 H 0.184420 9 H 0.154313 10 H 0.210902 11 C -0.410590 12 C -0.511477 13 H 0.218927 14 H 0.170403 15 H 0.165784 16 H 0.217527 17 S 1.268804 18 O -0.573909 19 O -0.735738 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.391531 2 C -0.340608 3 C 0.191388 4 C -0.007192 5 C 0.418843 6 C -0.463717 11 C -0.027279 12 C -0.122147 17 S 1.268804 18 O -0.573909 19 O -0.735738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0684 Y= 0.4140 Z= -0.0564 Tot= 2.1102 N-N= 3.468240080915D+02 E-N=-6.218901569195D+02 KE=-3.449830723582D+01 Exact polarizability: 113.654 8.808 119.435 25.989 4.138 75.293 Approx polarizability: 90.976 12.972 97.572 27.571 3.607 63.329 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 --- -271.9032 -31.3988 -27.1991 -7.2536 -0.0072 0.0042 Low frequencies --- 0.0385 52.3531 78.7282 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.5652377 50.2079104 38.5759538 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 -- -271.9022 51.7050 78.5584 Red. masses -- 8.0594 3.8423 7.6314 Frc consts -- 0.3511 0.0061 0.0277 IR Inten -- 16.8020 0.2022 6.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 -0.04 -0.05 -0.01 -0.07 -0.15 0.09 2 6 -0.21 0.00 0.30 -0.04 -0.04 0.03 0.03 -0.11 0.09 3 6 -0.04 -0.03 0.06 0.02 -0.01 -0.06 0.11 -0.02 -0.01 4 6 -0.04 -0.03 0.07 -0.05 -0.03 0.04 0.04 0.01 -0.01 5 6 -0.32 -0.14 0.32 0.02 -0.01 -0.07 -0.03 -0.04 0.00 6 6 -0.04 -0.04 -0.01 0.03 -0.04 -0.08 -0.11 -0.11 0.05 7 1 0.13 -0.03 -0.09 -0.07 -0.07 0.02 -0.13 -0.20 0.14 8 1 -0.21 0.02 0.25 -0.08 -0.04 0.09 0.07 -0.15 0.13 9 1 -0.33 -0.11 0.29 0.05 0.02 -0.13 -0.06 -0.02 -0.03 10 1 0.18 0.03 -0.08 0.07 -0.04 -0.14 -0.19 -0.14 0.06 11 6 0.01 0.04 -0.04 -0.17 -0.07 0.26 0.04 0.09 -0.03 12 6 0.02 -0.01 -0.03 0.15 0.02 -0.24 0.26 0.04 -0.12 13 1 0.00 -0.01 -0.01 0.20 0.03 -0.32 0.33 0.02 -0.12 14 1 0.09 0.00 -0.13 0.22 0.03 -0.34 0.34 0.12 -0.21 15 1 0.11 0.08 -0.18 -0.24 -0.10 0.38 0.09 0.13 -0.03 16 1 -0.04 0.03 0.00 -0.23 -0.09 0.33 -0.01 0.11 -0.04 17 16 0.11 -0.02 -0.13 0.03 0.06 0.04 -0.11 -0.01 0.00 18 8 0.22 0.11 -0.27 -0.01 0.10 -0.04 0.09 -0.17 0.14 19 8 0.04 0.06 -0.01 0.02 -0.02 0.09 -0.11 0.42 -0.18 4 5 6 A A A Frequencies -- 129.7075 147.6164 197.1241 Red. masses -- 6.3859 11.8181 5.0767 Frc consts -- 0.0633 0.1517 0.1162 IR Inten -- 3.0005 5.7748 9.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.10 0.19 0.04 -0.13 -0.12 0.04 0.14 2 6 0.00 -0.02 0.13 0.12 0.03 -0.09 -0.18 0.06 0.26 3 6 0.06 -0.04 0.04 0.07 0.03 -0.01 -0.03 0.07 0.08 4 6 0.08 -0.04 0.04 0.04 0.03 0.02 0.09 0.07 -0.03 5 6 0.07 -0.04 0.10 0.00 0.00 0.03 0.21 0.12 -0.16 6 6 0.11 -0.02 0.07 0.12 0.03 -0.06 0.11 0.07 -0.08 7 1 0.05 0.00 0.11 0.29 0.05 -0.22 -0.23 0.02 0.24 8 1 -0.05 -0.02 0.18 0.18 0.03 -0.15 -0.27 0.05 0.37 9 1 0.06 -0.07 0.14 -0.08 -0.01 0.08 0.27 0.14 -0.23 10 1 0.15 -0.01 0.06 0.15 0.03 -0.08 0.17 0.07 -0.15 11 6 0.21 -0.02 -0.18 0.02 0.06 0.05 0.05 0.00 0.06 12 6 0.18 -0.01 -0.15 0.07 0.04 0.03 -0.04 0.06 0.01 13 1 0.19 0.00 -0.19 0.12 0.04 0.01 -0.15 0.06 0.11 14 1 0.25 -0.01 -0.26 0.04 0.06 0.08 0.07 0.06 -0.15 15 1 0.27 -0.01 -0.32 0.05 0.09 0.05 -0.08 -0.07 0.21 16 1 0.27 -0.02 -0.24 -0.02 0.07 0.07 0.13 0.00 0.00 17 16 -0.15 0.09 0.01 -0.12 -0.08 -0.14 -0.03 -0.10 -0.05 18 8 -0.24 0.17 -0.08 0.07 -0.18 -0.16 0.05 -0.14 -0.08 19 8 -0.11 -0.18 -0.01 -0.36 0.11 0.58 -0.05 -0.06 -0.05 7 8 9 A A A Frequencies -- 241.8445 289.9055 306.6285 Red. masses -- 4.7726 13.6449 13.2696 Frc consts -- 0.1645 0.6757 0.7351 IR Inten -- 5.1418 29.8692 101.1501 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 -0.18 0.07 -0.05 -0.08 -0.04 0.07 0.01 2 6 -0.08 0.03 0.05 -0.08 -0.03 0.07 0.12 0.05 -0.13 3 6 -0.10 0.01 0.06 -0.07 -0.02 0.07 0.12 0.04 -0.16 4 6 -0.09 0.01 0.06 -0.05 -0.01 0.03 0.13 0.01 -0.11 5 6 -0.07 0.01 0.01 -0.05 -0.01 0.00 -0.04 -0.06 0.06 6 6 0.20 0.03 -0.18 0.03 -0.05 -0.06 -0.08 0.03 0.04 7 1 0.37 0.04 -0.33 0.20 -0.06 -0.21 -0.11 0.05 0.08 8 1 -0.18 0.05 0.13 -0.16 -0.04 0.18 0.15 0.06 -0.17 9 1 -0.18 0.00 0.07 -0.07 0.01 -0.02 -0.02 -0.07 0.07 10 1 0.37 0.04 -0.35 0.12 -0.05 -0.17 -0.10 0.05 0.14 11 6 -0.02 0.08 -0.07 -0.03 0.10 -0.02 0.00 -0.01 0.11 12 6 -0.02 0.02 -0.11 -0.01 -0.01 -0.06 -0.01 0.01 0.07 13 1 0.00 0.05 -0.20 -0.03 0.00 -0.09 -0.07 -0.02 0.18 14 1 0.02 0.00 -0.18 0.05 -0.03 -0.15 -0.08 0.02 0.16 15 1 0.03 0.12 -0.10 0.01 0.15 0.03 0.03 0.01 0.09 16 1 0.00 0.12 -0.17 -0.07 0.15 -0.11 -0.14 -0.05 0.30 17 16 -0.04 -0.09 0.18 -0.10 0.32 -0.18 -0.25 0.09 0.29 18 8 0.00 -0.06 0.06 0.36 -0.22 0.43 0.41 -0.10 -0.40 19 8 0.02 0.04 -0.07 -0.01 -0.36 0.01 -0.04 -0.18 -0.16 10 11 12 A A A Frequencies -- 329.6570 399.0155 422.0458 Red. masses -- 2.5625 2.4931 2.8930 Frc consts -- 0.1641 0.2339 0.3036 IR Inten -- 1.0845 0.9540 1.2772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.08 0.07 0.10 -0.05 0.01 0.08 2 6 0.04 0.00 0.02 -0.04 0.01 -0.06 0.07 -0.01 -0.08 3 6 0.07 -0.03 0.00 0.00 -0.10 -0.11 -0.12 -0.06 0.18 4 6 0.07 -0.03 0.00 -0.06 -0.11 -0.04 -0.15 -0.04 0.18 5 6 0.03 -0.04 -0.01 0.01 -0.06 0.04 0.05 0.06 -0.04 6 6 0.01 -0.01 0.02 0.15 0.06 -0.05 -0.02 0.03 0.03 7 1 -0.05 -0.02 0.08 -0.28 0.14 0.28 -0.10 0.01 0.13 8 1 0.04 0.00 0.01 -0.12 0.05 -0.07 0.19 0.00 -0.25 9 1 0.04 -0.04 -0.01 0.06 -0.10 0.08 0.19 0.11 -0.16 10 1 0.00 -0.01 0.05 0.39 0.12 -0.17 0.00 0.03 -0.01 11 6 0.01 0.24 0.06 -0.09 0.09 -0.04 -0.01 0.03 -0.07 12 6 -0.15 -0.16 -0.11 0.10 -0.02 0.09 0.04 -0.03 -0.05 13 1 -0.38 -0.04 -0.19 0.29 -0.13 0.19 0.32 0.06 -0.46 14 1 -0.16 -0.42 -0.16 0.05 0.21 0.23 -0.11 -0.07 0.15 15 1 0.18 0.42 0.19 0.12 0.25 -0.06 -0.10 0.00 0.10 16 1 -0.23 0.37 -0.01 -0.32 0.16 0.01 0.20 0.13 -0.46 17 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 18 8 -0.02 0.01 -0.01 -0.01 0.00 0.03 0.08 -0.02 -0.10 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 446.9571 483.1618 549.5700 Red. masses -- 2.5179 4.2759 3.6242 Frc consts -- 0.2964 0.5881 0.6449 IR Inten -- 6.3247 0.9201 0.3513 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.04 0.09 0.02 0.15 -0.11 0.12 -0.12 2 6 -0.07 0.02 0.07 0.16 0.02 0.12 0.05 0.21 0.07 3 6 -0.06 -0.12 0.04 0.19 -0.08 0.02 0.08 -0.04 0.05 4 6 -0.01 -0.07 -0.13 -0.12 0.09 -0.10 0.09 -0.07 0.04 5 6 0.08 0.01 -0.05 -0.12 0.16 -0.03 -0.10 -0.19 -0.11 6 6 -0.11 0.08 0.11 -0.02 0.17 -0.10 -0.10 0.07 -0.14 7 1 0.37 0.06 -0.25 -0.02 -0.15 0.23 -0.17 -0.05 -0.07 8 1 -0.13 0.08 0.00 0.11 0.05 0.10 0.01 0.20 0.11 9 1 0.17 -0.05 0.01 -0.12 0.10 0.05 -0.16 -0.20 -0.05 10 1 -0.36 0.05 0.33 0.01 0.11 -0.28 -0.02 0.16 0.01 11 6 -0.09 0.04 -0.02 -0.13 -0.09 -0.09 0.10 -0.03 0.05 12 6 0.09 -0.06 0.03 0.02 -0.19 0.00 0.07 -0.06 0.04 13 1 0.10 -0.15 0.23 -0.19 -0.09 -0.06 0.27 -0.01 -0.22 14 1 0.24 0.12 -0.15 0.00 -0.43 -0.04 -0.12 -0.10 0.30 15 1 -0.12 0.08 0.28 -0.24 -0.23 -0.27 -0.08 -0.10 0.39 16 1 -0.13 0.15 -0.20 0.00 -0.24 0.10 0.28 0.06 -0.30 17 16 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 18 8 0.00 0.01 -0.03 0.00 -0.01 0.02 -0.02 0.01 0.06 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 597.3083 600.8496 716.8807 Red. masses -- 1.1960 1.2787 3.1904 Frc consts -- 0.2514 0.2720 0.9660 IR Inten -- 1.4682 8.7277 2.4308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.02 -0.02 0.04 -0.01 0.00 0.08 2 6 0.05 0.02 -0.05 0.00 -0.05 -0.03 0.02 -0.04 -0.04 3 6 -0.03 -0.01 0.06 0.01 0.02 -0.05 -0.18 -0.03 0.23 4 6 0.00 -0.01 0.03 0.03 0.03 -0.07 0.17 0.05 -0.24 5 6 -0.03 -0.03 0.00 -0.03 0.02 0.07 -0.05 -0.04 0.01 6 6 0.00 0.01 -0.03 0.05 -0.02 0.01 0.03 0.04 -0.05 7 1 -0.07 0.00 0.03 -0.05 0.02 0.10 -0.02 -0.01 0.09 8 1 0.18 0.02 -0.19 -0.03 -0.05 0.01 0.27 -0.02 -0.36 9 1 -0.02 -0.02 -0.02 -0.15 -0.04 0.18 -0.27 -0.17 0.26 10 1 0.11 0.04 -0.08 0.05 -0.03 -0.03 0.06 0.04 -0.08 11 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.03 12 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 -0.03 13 1 -0.35 -0.10 0.49 -0.02 0.02 -0.01 0.23 0.09 -0.37 14 1 0.41 0.09 -0.56 -0.04 0.01 0.03 -0.05 0.00 0.04 15 1 -0.02 -0.03 0.06 -0.37 -0.15 0.59 0.07 0.03 -0.03 16 1 0.07 0.01 -0.08 0.30 0.12 -0.53 -0.22 -0.08 0.38 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 0.01 0.01 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 788.8089 822.3615 839.6233 Red. masses -- 1.2150 5.4023 3.1767 Frc consts -- 0.4454 2.1526 1.3194 IR Inten -- 107.3987 0.0721 0.8985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.20 -0.02 0.24 -0.06 0.02 -0.05 2 6 -0.01 0.00 0.04 -0.06 -0.22 -0.02 -0.13 -0.05 -0.11 3 6 0.02 0.02 -0.03 -0.04 0.05 -0.15 -0.02 -0.16 -0.03 4 6 0.01 -0.01 -0.03 0.04 -0.08 0.16 0.09 0.11 0.06 5 6 -0.01 -0.01 0.02 -0.09 -0.10 -0.15 -0.04 0.19 0.04 6 6 -0.05 -0.02 0.03 -0.12 0.28 -0.12 -0.05 0.02 0.00 7 1 0.36 -0.03 -0.32 0.27 -0.13 0.14 0.05 0.16 -0.15 8 1 0.30 0.00 -0.31 -0.04 -0.12 -0.25 -0.28 0.02 -0.09 9 1 0.36 0.12 -0.29 -0.14 -0.19 0.02 -0.18 0.24 -0.01 10 1 0.45 0.06 -0.34 -0.26 0.17 -0.16 0.11 0.00 -0.28 11 6 0.00 0.00 -0.01 0.14 -0.02 0.07 0.14 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.09 -0.04 0.04 -0.19 -0.01 13 1 0.01 0.02 -0.03 0.01 -0.02 0.12 0.32 -0.35 0.14 14 1 -0.07 -0.02 0.08 -0.10 0.31 0.05 0.06 0.07 0.06 15 1 -0.04 -0.01 0.09 0.29 0.11 0.09 -0.02 -0.10 -0.01 16 1 0.00 0.01 -0.04 0.09 0.06 -0.05 0.39 -0.11 0.23 17 16 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 892.6201 911.9724 946.0952 Red. masses -- 2.2445 1.6833 1.5825 Frc consts -- 1.0536 0.8248 0.8346 IR Inten -- 4.9206 4.2059 5.3718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.09 0.00 -0.04 -0.02 -0.02 -0.03 2 6 -0.05 0.00 0.04 0.06 -0.02 -0.08 0.03 0.04 0.03 3 6 0.01 -0.02 -0.03 -0.04 0.00 0.04 0.00 0.00 -0.01 4 6 -0.01 0.02 0.02 0.03 0.00 -0.03 0.01 -0.04 0.01 5 6 0.00 0.02 0.01 -0.05 -0.01 0.03 0.01 0.14 0.02 6 6 0.10 -0.03 -0.08 -0.06 0.02 0.03 -0.03 -0.01 0.00 7 1 -0.13 0.03 0.12 -0.32 0.00 0.33 -0.05 -0.10 -0.01 8 1 0.34 0.03 -0.45 -0.43 -0.01 0.45 0.11 0.00 0.00 9 1 0.04 0.11 -0.12 0.39 0.13 -0.32 -0.25 0.08 0.17 10 1 -0.55 -0.12 0.43 0.15 0.04 -0.16 -0.03 -0.08 -0.20 11 6 0.00 0.02 0.00 0.02 -0.01 0.00 0.04 -0.14 -0.01 12 6 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.01 13 1 0.05 -0.07 0.06 0.01 0.03 -0.04 0.07 -0.07 0.06 14 1 -0.02 0.04 0.04 0.05 0.04 -0.08 -0.01 0.12 0.02 15 1 -0.06 -0.04 -0.05 0.03 0.02 0.07 0.46 0.33 0.32 16 1 0.08 -0.03 0.03 -0.04 0.01 0.02 -0.48 0.22 -0.23 17 16 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 18 8 0.10 0.15 0.08 0.05 0.08 0.04 0.02 0.02 0.01 19 8 -0.13 -0.03 -0.04 -0.08 -0.02 -0.02 -0.02 -0.01 -0.01 25 26 27 A A A Frequencies -- 950.7695 976.5120 984.1828 Red. masses -- 1.5949 1.7830 1.6021 Frc consts -- 0.8494 1.0017 0.9143 IR Inten -- 4.0945 17.9841 26.8826 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.07 -0.01 0.06 -0.10 0.00 0.09 2 6 0.08 0.07 0.08 0.09 0.01 -0.04 0.07 0.01 -0.05 3 6 -0.04 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 4 6 0.00 0.01 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.02 5 6 -0.01 -0.02 0.01 0.09 -0.01 -0.06 -0.08 0.00 0.06 6 6 0.00 -0.04 0.01 -0.02 0.00 0.03 0.09 0.02 -0.08 7 1 -0.14 -0.17 0.16 0.34 -0.06 -0.32 0.43 -0.02 -0.38 8 1 0.20 0.03 0.01 -0.19 -0.03 0.36 -0.22 -0.01 0.31 9 1 0.09 0.03 -0.08 -0.40 -0.23 0.43 0.29 0.16 -0.31 10 1 0.03 -0.04 -0.03 0.17 0.04 -0.06 -0.36 -0.06 0.26 11 6 -0.01 0.03 0.00 -0.03 0.04 0.00 0.01 -0.03 0.00 12 6 -0.12 -0.04 -0.09 -0.04 0.00 -0.01 -0.03 -0.01 0.00 13 1 0.41 -0.33 0.22 0.11 -0.07 0.03 0.11 -0.05 -0.02 14 1 -0.07 0.67 0.08 0.03 0.19 -0.05 0.03 0.11 -0.04 15 1 -0.12 -0.08 -0.06 -0.10 -0.07 -0.18 0.07 0.06 0.12 16 1 0.09 -0.05 0.06 0.11 -0.04 0.02 -0.11 0.04 -0.02 17 16 0.00 0.01 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 -0.03 -0.01 0.07 0.09 0.02 -0.02 -0.02 0.00 19 8 0.03 0.01 0.01 -0.09 -0.02 -0.03 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1026.6191 1038.2563 1127.0527 Red. masses -- 1.3828 1.3605 1.6486 Frc consts -- 0.8587 0.8641 1.2338 IR Inten -- 40.2170 130.0580 13.4224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.06 -0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.02 0.02 4 6 -0.01 -0.01 0.02 0.03 0.01 -0.05 0.00 -0.03 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.04 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.15 -0.01 7 1 -0.02 0.01 0.02 -0.01 0.00 0.01 -0.11 -0.21 -0.07 8 1 0.05 0.00 -0.07 0.03 0.00 -0.03 0.40 -0.38 0.28 9 1 -0.03 0.00 0.01 0.05 0.01 -0.03 0.47 -0.26 0.32 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.23 0.18 11 6 0.03 0.01 -0.05 -0.08 -0.03 0.14 0.00 0.01 0.00 12 6 -0.09 -0.02 0.13 -0.03 -0.01 0.05 -0.01 -0.01 -0.01 13 1 0.36 0.11 -0.53 0.14 0.04 -0.20 0.07 -0.05 0.03 14 1 0.37 0.08 -0.52 0.14 0.03 -0.19 -0.01 0.03 0.01 15 1 -0.12 -0.05 0.20 0.32 0.14 -0.55 -0.01 0.00 0.01 16 1 -0.11 -0.05 0.20 0.32 0.13 -0.55 0.04 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1151.8527 1185.6222 1188.3128 Red. masses -- 1.4358 1.0822 14.6942 Frc consts -- 1.1224 0.8963 12.2253 IR Inten -- 17.2851 5.5065 210.4070 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 0.01 -0.03 0.01 2 6 -0.04 -0.06 -0.02 -0.02 0.01 -0.01 -0.01 0.03 0.02 3 6 0.07 0.03 0.05 0.04 0.03 0.03 -0.01 -0.01 -0.01 4 6 -0.02 0.10 0.01 0.00 -0.03 0.00 0.01 0.02 -0.01 5 6 -0.01 -0.07 -0.05 -0.02 -0.01 -0.02 -0.07 -0.03 0.03 6 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 0.01 0.01 7 1 0.01 0.50 0.03 0.03 0.69 0.02 0.01 -0.33 -0.02 8 1 0.15 -0.19 0.13 0.17 -0.12 0.14 -0.16 0.20 -0.28 9 1 -0.27 0.15 -0.25 0.17 -0.15 0.12 0.07 0.06 -0.16 10 1 0.32 0.28 0.40 -0.31 -0.31 -0.44 0.01 0.02 0.05 11 6 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 6 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 13 1 0.16 -0.14 0.08 0.04 -0.03 0.02 -0.02 0.03 -0.04 14 1 0.00 0.09 0.01 0.00 0.05 0.01 0.00 0.01 0.00 15 1 0.07 0.06 0.05 -0.03 -0.02 -0.02 0.02 0.02 0.05 16 1 -0.20 0.08 -0.10 0.01 -0.01 0.01 0.01 0.00 0.00 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.38 0.19 0.13 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.16 -0.29 -0.11 19 8 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.57 -0.08 -0.18 34 35 36 A A A Frequencies -- 1251.3568 1307.7306 1329.4792 Red. masses -- 1.3759 1.3122 1.2174 Frc consts -- 1.2694 1.3222 1.2678 IR Inten -- 0.2855 13.7265 22.4116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 0.05 0.00 -0.02 -0.02 -0.03 2 6 -0.02 -0.02 -0.01 -0.06 0.01 -0.05 -0.01 -0.03 0.00 3 6 0.08 0.04 0.06 0.02 0.04 0.02 0.06 0.00 0.04 4 6 -0.03 0.12 0.02 0.01 0.06 0.02 0.04 -0.06 0.01 5 6 0.00 -0.03 -0.02 0.05 -0.08 0.02 0.01 0.02 0.02 6 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 0.04 0.00 7 1 -0.01 -0.05 -0.01 -0.02 -0.41 -0.01 -0.02 0.01 -0.03 8 1 -0.46 0.34 -0.39 0.10 -0.11 0.09 -0.13 0.07 -0.11 9 1 0.43 -0.36 0.32 -0.12 0.08 -0.12 -0.11 0.12 -0.08 10 1 0.01 -0.02 0.00 -0.21 -0.20 -0.32 -0.03 0.01 -0.04 11 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 0.02 12 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.03 0.00 13 1 0.10 -0.09 0.06 0.31 -0.21 0.18 -0.32 0.19 -0.20 14 1 0.00 0.09 0.02 -0.01 -0.34 -0.07 0.02 0.50 0.11 15 1 0.07 0.06 0.05 -0.19 -0.19 -0.15 -0.31 -0.33 -0.26 16 1 -0.14 0.06 -0.06 -0.32 0.19 -0.14 -0.35 0.22 -0.15 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 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 -- 1345.9279 1374.3918 1421.9002 Red. masses -- 1.4048 2.2473 4.3430 Frc consts -- 1.4994 2.5011 5.1734 IR Inten -- 3.3413 26.3123 31.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.04 0.05 0.05 0.11 0.21 0.14 2 6 -0.06 0.00 -0.04 0.01 0.06 0.00 -0.17 0.05 -0.16 3 6 0.05 -0.01 0.04 -0.13 -0.11 -0.11 0.13 0.09 0.11 4 6 -0.04 0.06 -0.01 -0.02 0.20 0.04 0.02 -0.16 -0.02 5 6 0.04 -0.08 0.01 -0.02 -0.03 -0.04 -0.10 0.14 -0.08 6 6 0.03 0.03 0.05 -0.01 -0.07 -0.01 -0.05 -0.24 -0.08 7 1 -0.02 -0.29 -0.02 0.03 -0.02 0.04 0.05 -0.47 0.09 8 1 0.09 -0.10 0.07 0.34 -0.22 0.28 0.22 -0.23 0.26 9 1 -0.13 0.07 -0.12 0.29 -0.26 0.21 0.19 -0.18 0.21 10 1 -0.16 -0.16 -0.24 0.03 -0.03 0.03 0.21 0.06 0.30 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 0.00 0.01 0.00 12 6 0.02 -0.06 0.00 0.05 -0.05 0.03 0.00 -0.03 -0.01 13 1 -0.29 0.15 -0.18 -0.35 0.18 -0.20 0.02 -0.02 0.01 14 1 0.03 0.43 0.10 0.04 0.18 0.06 0.02 0.15 0.04 15 1 0.27 0.31 0.23 -0.07 -0.13 -0.08 -0.05 -0.06 -0.05 16 1 0.31 -0.22 0.13 -0.33 0.23 -0.13 0.04 -0.03 0.02 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 0.00 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1558.5339 1658.2143 1759.8222 Red. masses -- 10.0059 9.1069 9.9217 Frc consts -- 14.3199 14.7538 18.1040 IR Inten -- 164.5316 32.9847 5.6607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.42 -0.06 -0.13 0.42 -0.16 0.01 -0.02 0.00 2 6 0.16 -0.34 0.11 0.19 -0.37 0.19 0.05 -0.02 0.04 3 6 -0.03 0.03 0.00 -0.02 -0.04 -0.02 -0.25 0.56 -0.08 4 6 -0.03 0.05 0.00 -0.02 -0.04 -0.02 -0.28 -0.10 -0.18 5 6 0.34 -0.05 0.32 -0.25 0.07 -0.29 0.00 -0.02 -0.01 6 6 -0.28 -0.11 -0.39 0.23 -0.04 0.31 0.02 0.01 0.03 7 1 -0.11 0.23 -0.05 -0.13 -0.24 -0.12 0.01 0.00 0.03 8 1 -0.10 -0.12 0.00 -0.12 -0.10 -0.09 -0.08 0.08 -0.06 9 1 0.03 0.14 0.13 0.02 -0.16 -0.04 -0.06 0.00 -0.05 10 1 -0.18 0.05 -0.12 -0.08 -0.26 -0.16 0.00 -0.02 0.01 11 6 -0.03 0.00 -0.02 0.06 0.00 0.04 0.22 0.03 0.13 12 6 -0.02 0.00 -0.01 -0.04 0.07 -0.02 0.21 -0.43 0.07 13 1 0.01 -0.02 0.02 0.02 0.02 0.02 -0.07 -0.22 -0.09 14 1 -0.02 0.03 -0.02 -0.05 -0.02 -0.04 0.21 -0.02 0.14 15 1 0.01 0.05 0.03 0.02 -0.05 -0.01 0.08 -0.11 0.03 16 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.08 0.10 0.06 17 16 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.05 -0.05 0.01 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 43 44 45 A A A Frequencies -- 1765.6734 2724.3865 2729.1350 Red. masses -- 9.8110 1.0946 1.0947 Frc consts -- 18.0211 4.7869 4.8040 IR Inten -- 5.0118 38.1541 41.7432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.05 0.03 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.19 0.25 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.52 0.01 0.31 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.06 0.03 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 0.00 0.04 8 1 -0.06 0.00 -0.04 0.01 0.02 0.01 -0.05 -0.12 -0.05 9 1 0.09 -0.06 0.03 0.03 0.12 0.08 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 11 6 -0.42 -0.03 -0.25 -0.02 0.09 0.01 0.00 0.01 0.00 12 6 0.12 -0.23 0.05 0.01 0.00 0.01 -0.06 -0.04 -0.05 13 1 -0.08 -0.10 -0.08 -0.02 -0.06 -0.03 0.18 0.59 0.24 14 1 0.12 -0.01 0.08 -0.07 0.01 -0.05 0.58 -0.13 0.39 15 1 -0.15 0.21 -0.05 0.47 -0.52 0.14 0.06 -0.06 0.02 16 1 -0.06 -0.24 -0.10 -0.26 -0.55 -0.28 -0.03 -0.07 -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 46 47 48 A A A Frequencies -- 2739.0761 2740.9199 2751.7412 Red. masses -- 1.0729 1.0702 1.0737 Frc consts -- 4.7424 4.7369 4.7901 IR Inten -- 102.9059 39.8591 120.8063 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 0.01 -0.04 -0.03 0.00 -0.03 2 6 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.05 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.05 -0.04 -0.01 -0.02 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 7 1 -0.20 0.02 -0.22 0.53 -0.04 0.58 0.33 -0.03 0.36 8 1 0.11 0.24 0.10 -0.17 -0.37 -0.15 0.31 0.71 0.29 9 1 0.17 0.70 0.49 0.08 0.33 0.23 -0.01 -0.04 -0.03 10 1 0.08 -0.18 0.07 -0.02 0.03 -0.01 -0.09 0.20 -0.08 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 13 1 0.02 0.05 0.02 -0.02 -0.06 -0.02 0.00 0.01 0.00 14 1 0.04 -0.01 0.03 -0.06 0.01 -0.04 0.09 -0.02 0.06 15 1 -0.07 0.08 -0.02 -0.03 0.04 -0.01 0.01 -0.01 0.00 16 1 0.03 0.06 0.03 0.01 0.02 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2768.9285 2780.8662 2789.7213 Red. masses -- 1.0751 1.0547 1.0543 Frc consts -- 4.8563 4.8057 4.8342 IR Inten -- 204.4308 222.0720 143.8303 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.02 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.14 0.01 -0.16 0.01 0.00 0.01 0.03 0.00 0.03 8 1 -0.05 -0.10 -0.04 0.00 0.00 0.00 0.02 0.06 0.02 9 1 0.04 0.15 0.10 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 10 1 -0.36 0.81 -0.30 0.04 -0.09 0.03 0.03 -0.06 0.02 11 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 -0.05 0.01 13 1 0.01 0.02 0.01 -0.11 -0.29 -0.14 0.21 0.55 0.26 14 1 -0.03 0.00 -0.02 0.26 -0.04 0.18 -0.49 0.07 -0.34 15 1 -0.06 0.08 -0.02 -0.37 0.46 -0.10 -0.19 0.24 -0.05 16 1 -0.03 -0.08 -0.04 -0.21 -0.55 -0.25 -0.11 -0.28 -0.13 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1187.089011931.984482099.60480 X 0.99837 -0.02622 0.05071 Y 0.02499 0.99938 0.02470 Z -0.05132 -0.02340 0.99841 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07296 0.04483 0.04125 Rotational constants (GHZ): 1.52031 0.93414 0.85956 1 imaginary frequencies ignored. Zero-point vibrational energy 344626.2 (Joules/Mol) 82.36764 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.39 113.03 186.62 212.39 283.62 (Kelvin) 347.96 417.11 441.17 474.30 574.09 607.23 643.07 695.16 790.71 859.39 864.49 1031.43 1134.92 1183.19 1208.03 1284.28 1312.12 1361.22 1367.94 1404.98 1416.02 1477.07 1493.82 1621.58 1657.26 1705.84 1709.71 1800.42 1881.53 1912.82 1936.49 1977.44 2045.79 2242.38 2385.80 2531.99 2540.41 3919.78 3926.61 3940.91 3943.57 3959.14 3983.87 4001.04 4013.78 Zero-point correction= 0.131261 (Hartree/Particle) Thermal correction to Energy= 0.141750 Thermal correction to Enthalpy= 0.142694 Thermal correction to Gibbs Free Energy= 0.094930 Sum of electronic and zero-point Energies= 0.136702 Sum of electronic and thermal Energies= 0.147191 Sum of electronic and thermal Enthalpies= 0.148135 Sum of electronic and thermal Free Energies= 0.100372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.949 38.983 100.526 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.955 Vibrational 87.172 33.022 29.306 Vibration 1 0.596 1.977 4.751 Vibration 2 0.600 1.964 3.927 Vibration 3 0.612 1.924 2.950 Vibration 4 0.617 1.905 2.703 Vibration 5 0.637 1.844 2.160 Vibration 6 0.658 1.776 1.789 Vibration 7 0.686 1.693 1.475 Vibration 8 0.697 1.661 1.380 Vibration 9 0.712 1.616 1.262 Vibration 10 0.765 1.472 0.966 Vibration 11 0.784 1.422 0.885 Vibration 12 0.806 1.368 0.805 Vibration 13 0.839 1.287 0.702 Vibration 14 0.905 1.141 0.545 Vibration 15 0.955 1.038 0.454 Vibration 16 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.216348D-43 -43.664846 -100.542024 Total V=0 0.514021D+17 16.710980 38.478454 Vib (Bot) 0.321722D-57 -57.492519 -132.381418 Vib (Bot) 1 0.399745D+01 0.601783 1.385657 Vib (Bot) 2 0.262212D+01 0.418652 0.963981 Vib (Bot) 3 0.157185D+01 0.196410 0.452251 Vib (Bot) 4 0.137456D+01 0.138163 0.318133 Vib (Bot) 5 0.101263D+01 0.005449 0.012548 Vib (Bot) 6 0.810089D+00 -0.091467 -0.210611 Vib (Bot) 7 0.659674D+00 -0.180670 -0.416009 Vib (Bot) 8 0.617886D+00 -0.209092 -0.481452 Vib (Bot) 9 0.566910D+00 -0.246486 -0.567555 Vib (Bot) 10 0.447012D+00 -0.349681 -0.805170 Vib (Bot) 11 0.415392D+00 -0.381542 -0.878532 Vib (Bot) 12 0.384623D+00 -0.414965 -0.955491 Vib (Bot) 13 0.345210D+00 -0.461916 -1.063601 Vib (Bot) 14 0.285673D+00 -0.544131 -1.252907 Vib (Bot) 15 0.250680D+00 -0.600881 -1.383580 Vib (Bot) 16 0.248297D+00 -0.605028 -1.393129 Vib (V=0) 0.764377D+03 2.883308 6.639061 Vib (V=0) 1 0.452860D+01 0.655964 1.510412 Vib (V=0) 2 0.316936D+01 0.500972 1.153530 Vib (V=0) 3 0.214946D+01 0.332328 0.765214 Vib (V=0) 4 0.196267D+01 0.292848 0.674307 Vib (V=0) 5 0.162934D+01 0.212012 0.488176 Vib (V=0) 6 0.145197D+01 0.161957 0.372920 Vib (V=0) 7 0.132775D+01 0.123116 0.283486 Vib (V=0) 8 0.129485D+01 0.112219 0.258393 Vib (V=0) 9 0.125590D+01 0.098955 0.227853 Vib (V=0) 10 0.117069D+01 0.068440 0.157590 Vib (V=0) 11 0.115004D+01 0.060713 0.139796 Vib (V=0) 12 0.113082D+01 0.053394 0.122944 Vib (V=0) 13 0.110759D+01 0.044381 0.102190 Vib (V=0) 14 0.107586D+01 0.031754 0.073116 Vib (V=0) 15 0.105932D+01 0.025028 0.057628 Vib (V=0) 16 0.105826D+01 0.024591 0.056624 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.785523D+06 5.895159 13.574104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013077 -0.000329069 0.000056240 2 6 -0.001266188 0.000900941 0.002102242 3 6 0.000061971 -0.000016669 -0.000033388 4 6 0.000033007 0.000003994 0.000080040 5 6 -0.006303894 -0.003177978 0.007394059 6 6 0.000072492 0.000143938 -0.000039884 7 1 0.000023862 0.000018112 0.000021164 8 1 0.000012403 0.000013805 -0.000004385 9 1 0.000008048 0.000016391 0.000030103 10 1 -0.000036459 -0.000047273 0.000009640 11 6 -0.000010708 -0.000029651 -0.000035242 12 6 -0.000008340 0.000004737 -0.000061397 13 1 -0.000010345 -0.000000022 0.000021640 14 1 -0.000012507 0.000000702 0.000025552 15 1 -0.000014788 0.000009641 0.000001419 16 1 0.000002609 0.000008448 -0.000000128 17 16 0.001229003 -0.000849049 -0.002166472 18 8 0.006338724 0.003317492 -0.007386322 19 8 -0.000105813 0.000011509 -0.000014883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394059 RMS 0.001983223 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009921993 RMS 0.001106371 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 --- 0.00201 0.00930 0.01044 0.01137 0.01709 Eigenvalues --- 0.01865 0.01940 0.02002 0.02312 0.02441 Eigenvalues --- 0.02906 0.03133 0.04407 0.04486 0.04547 Eigenvalues --- 0.06879 0.07762 0.08528 0.08589 0.09516 Eigenvalues --- 0.10182 0.10512 0.10723 0.10816 0.10983 Eigenvalues --- 0.13858 0.14036 0.14840 0.15784 0.18118 Eigenvalues --- 0.19124 0.26002 0.26424 0.26853 0.26939 Eigenvalues --- 0.27292 0.27947 0.27980 0.28098 0.36893 Eigenvalues --- 0.37813 0.38269 0.42440 0.46331 0.52222 Eigenvalues --- 0.58013 0.64839 0.75538 0.768541000.00000 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= 70.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104947 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000008 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 2.59188 0.00023 0.00000 0.00048 0.00048 2.59236 R2 2.69970 -0.00017 0.00000 -0.00042 -0.00042 2.69928 R3 2.06308 0.00003 0.00000 0.00012 0.00012 2.06320 R4 2.78892 -0.00003 0.00000 -0.00009 -0.00009 2.78884 R5 2.06181 0.00002 0.00000 -0.00002 -0.00002 2.06179 R6 4.59220 0.00292 0.00000 0.00000 0.00000 4.59220 R7 2.81191 -0.00006 0.00000 0.00000 0.00000 2.81191 R8 2.53618 0.00002 0.00000 0.00005 0.00005 2.53623 R9 2.80872 -0.00006 0.00000 -0.00009 -0.00009 2.80863 R10 2.53323 0.00004 0.00000 0.00008 0.00008 2.53330 R11 2.59678 -0.00009 0.00000 0.00001 0.00001 2.59679 R12 2.06268 -0.00003 0.00000 -0.00010 -0.00010 2.06258 R13 3.78056 0.00992 0.00000 0.00000 0.00000 3.78056 R14 2.05155 0.00002 0.00000 0.00012 0.00012 2.05167 R15 2.04230 0.00002 0.00000 0.00006 0.00006 2.04235 R16 2.04224 -0.00001 0.00000 -0.00005 -0.00005 2.04220 R17 2.03958 0.00000 0.00000 0.00001 0.00001 2.03959 R18 2.03983 0.00000 0.00000 -0.00002 -0.00002 2.03981 R19 2.74352 -0.00012 0.00000 -0.00047 -0.00047 2.74305 R20 2.69012 -0.00010 0.00000 -0.00033 -0.00033 2.68979 A1 2.09796 -0.00002 0.00000 0.00007 0.00007 2.09803 A2 2.11063 -0.00001 0.00000 -0.00035 -0.00035 2.11028 A3 2.06816 0.00003 0.00000 0.00029 0.00029 2.06845 A4 2.11784 0.00000 0.00000 -0.00024 -0.00024 2.11760 A5 2.10416 0.00000 0.00000 0.00002 0.00002 2.10418 A6 2.03327 0.00000 0.00000 0.00023 0.00023 2.03349 A7 2.01820 -0.00003 0.00000 0.00005 0.00005 2.01826 A8 2.11462 0.00004 0.00000 0.00011 0.00011 2.11473 A9 2.15031 -0.00001 0.00000 -0.00017 -0.00017 2.15014 A10 2.02034 -0.00004 0.00000 0.00008 0.00008 2.02042 A11 2.15928 0.00003 0.00000 0.00003 0.00003 2.15932 A12 2.10332 0.00001 0.00000 -0.00010 -0.00010 2.10322 A13 2.10278 0.00015 0.00000 0.00007 0.00007 2.10284 A14 2.03945 -0.00004 0.00000 0.00012 0.00012 2.03957 A15 1.56792 -0.00024 0.00000 -0.00045 -0.00045 1.56746 A16 2.11932 -0.00008 0.00000 -0.00021 -0.00021 2.11911 A17 1.67774 -0.00022 0.00000 0.00014 0.00014 1.67787 A18 1.65810 0.00035 0.00000 0.00043 0.00043 1.65853 A19 2.06891 -0.00006 0.00000 0.00008 0.00008 2.06899 A20 2.08162 0.00005 0.00000 0.00051 0.00051 2.08213 A21 2.12202 0.00000 0.00000 -0.00043 -0.00044 2.12159 A22 2.15711 0.00000 0.00000 0.00000 0.00000 2.15711 A23 2.15337 0.00000 0.00000 0.00001 0.00001 2.15338 A24 1.97270 0.00000 0.00000 -0.00001 -0.00001 1.97269 A25 2.15411 0.00000 0.00000 -0.00006 -0.00006 2.15404 A26 2.15817 0.00000 0.00000 0.00005 0.00005 2.15822 A27 1.97085 0.00000 0.00000 0.00001 0.00001 1.97086 A28 2.28259 0.00009 0.00000 0.00130 0.00130 2.28389 A29 2.08010 -0.00099 0.00000 0.00004 0.00004 2.08013 D1 0.36895 0.00007 0.00000 0.00028 0.00028 0.36922 D2 -3.03313 0.00004 0.00000 0.00035 0.00035 -3.03278 D3 -2.89602 -0.00001 0.00000 0.00029 0.00029 -2.89573 D4 -0.01491 -0.00004 0.00000 0.00037 0.00037 -0.01454 D5 0.01385 -0.00007 0.00000 -0.00016 -0.00016 0.01369 D6 3.00180 -0.00014 0.00000 0.00093 0.00093 3.00273 D7 -3.00733 0.00001 0.00000 -0.00014 -0.00014 -3.00747 D8 -0.01938 -0.00006 0.00000 0.00095 0.00095 -0.01843 D9 -0.31015 -0.00006 0.00000 -0.00060 -0.00060 -0.31075 D10 2.82138 -0.00001 0.00000 -0.00128 -0.00128 2.82009 D11 3.08186 -0.00003 0.00000 -0.00064 -0.00064 3.08122 D12 -0.06980 0.00001 0.00000 -0.00133 -0.00133 -0.07113 D13 -0.09535 0.00006 0.00000 0.00081 0.00081 -0.09454 D14 3.02258 0.00014 0.00000 0.00149 0.00149 3.02406 D15 3.05654 0.00002 0.00000 0.00151 0.00151 3.05805 D16 -0.10872 0.00009 0.00000 0.00219 0.00219 -0.10653 D17 -0.00230 -0.00004 0.00000 0.00011 0.00011 -0.00219 D18 -3.13179 0.00000 0.00000 0.00101 0.00101 -3.13077 D19 3.12845 0.00000 0.00000 -0.00063 -0.00063 3.12782 D20 -0.00105 0.00005 0.00000 0.00028 0.00028 -0.00077 D21 0.47062 0.00000 0.00000 -0.00070 -0.00070 0.46992 D22 -2.88986 0.00011 0.00000 -0.00085 -0.00085 -2.89071 D23 -1.22264 0.00038 0.00000 -0.00060 -0.00060 -1.22324 D24 -2.64813 -0.00007 0.00000 -0.00136 -0.00136 -2.64949 D25 0.27457 0.00004 0.00000 -0.00151 -0.00151 0.27307 D26 1.94180 0.00031 0.00000 -0.00125 -0.00125 1.94054 D27 -0.00955 -0.00004 0.00000 -0.00053 -0.00053 -0.01008 D28 3.13519 -0.00004 0.00000 -0.00038 -0.00038 3.13481 D29 3.10731 0.00003 0.00000 0.00018 0.00018 3.10749 D30 -0.03114 0.00004 0.00000 0.00033 0.00033 -0.03081 D31 -0.43883 0.00002 0.00000 0.00036 0.00036 -0.43846 D32 2.86013 0.00009 0.00000 -0.00084 -0.00084 2.85929 D33 2.93180 -0.00011 0.00000 0.00047 0.00047 2.93228 D34 -0.05242 -0.00004 0.00000 -0.00073 -0.00073 -0.05315 D35 1.19183 -0.00037 0.00000 -0.00008 -0.00008 1.19176 D36 -1.79239 -0.00030 0.00000 -0.00128 -0.00128 -1.79367 D37 1.18125 0.00003 0.00000 0.00045 0.00045 1.18170 D38 -0.92456 -0.00008 0.00000 0.00044 0.00044 -0.92412 D39 -3.06083 -0.00003 0.00000 0.00055 0.00055 -3.06028 D40 1.88753 -0.00001 0.00000 -0.00019 -0.00019 1.88734 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003701 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-3.517592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.675635777,-0.1103591478,1.6176328865|C,0.1 676562864,0.9894752464,0.9745919204|C,-1.1067721959,0.9247039146,0.233 1588253|C,-1.5775736681,-0.4420635211,-0.1195941428|C,-0.6441580239,-1 .5513384102,0.2080730792|C,0.2579949748,-1.4223486615,1.2365588044|H,1 .4841435816,-0.0116903488,2.344590041|H,0.5553464581,1.9863084575,1.19 00756365|H,-0.8494623584,-2.5202275678,-0.250763724|H,0.7627236041,-2. 2844205398,1.6616258351|C,-2.7715787116,-0.6981912499,-0.6725478427|C, -1.7850551103,2.0394679851,-0.080590243|H,-1.4527700364,3.0317349519,0 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:38:58 2018.