Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7140. 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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 -0.97273 0.91506 0.04275 C 0.42243 0.91506 0.04275 C 1.2135 2.07334 0.70237 C 0.39494 3.16777 0.65373 C -1.01124 3.33587 0.02372 C -1.67012 2.12304 0.04207 H -1.52249 -0.03725 0.0432 H 0.97193 -0.03745 0.04406 H -1.56136 4.28816 0.02277 H -2.76972 2.12322 0.04189 C 0.74325 4.46207 1.41206 C 2.50761 2.15522 1.53313 H 3.4368 2.38482 1.0548 H 2.47759 1.98252 2.58867 H 1.64282 4.51872 1.98865 H 0.08569 5.30471 1.36235 S 1.06181 1.96865 -1.43831 O 0.21085 3.40312 -1.52242 O 2.58132 2.25797 -0.8088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.55 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(2,17) 1.9268 estimate D2E/DX2 ! ! R7 R(3,4) 1.3675 estimate D2E/DX2 ! ! R8 R(3,12) 1.54 estimate D2E/DX2 ! ! R9 R(4,5) 1.55 estimate D2E/DX2 ! ! R10 R(4,11) 1.54 estimate D2E/DX2 ! ! R11 R(5,6) 1.3804 estimate D2E/DX2 ! ! R12 R(5,9) 1.0998 estimate D2E/DX2 ! ! R13 R(5,18) 1.9719 estimate D2E/DX2 ! ! R14 R(6,10) 1.0996 estimate D2E/DX2 ! ! R15 R(11,15) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6883 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.3807 estimate D2E/DX2 ! ! A7 A(3,2,8) 113.0627 estimate D2E/DX2 ! ! A8 A(3,2,17) 75.4714 estimate D2E/DX2 ! ! A9 A(8,2,17) 107.9836 estimate D2E/DX2 ! ! A10 A(2,3,4) 106.1057 estimate D2E/DX2 ! ! A11 A(2,3,12) 134.2817 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.6611 estimate D2E/DX2 ! ! A13 A(3,4,5) 130.1113 estimate D2E/DX2 ! ! A14 A(3,4,11) 121.3128 estimate D2E/DX2 ! ! A15 A(5,4,11) 108.3116 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.4105 estimate D2E/DX2 ! ! A17 A(4,5,9) 123.2346 estimate D2E/DX2 ! ! A18 A(4,5,18) 76.1226 estimate D2E/DX2 ! ! A19 A(6,5,9) 121.4699 estimate D2E/DX2 ! ! A20 A(6,5,18) 109.6453 estimate D2E/DX2 ! ! A21 A(9,5,18) 106.2481 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.4857 estimate D2E/DX2 ! ! A23 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.5008 estimate D2E/DX2 ! ! A25 A(4,11,15) 120.0 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(3,12,13) 120.0 estimate D2E/DX2 ! ! A29 A(3,12,14) 120.0 estimate D2E/DX2 ! ! A30 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.8354 estimate D2E/DX2 ! ! A32 A(2,17,19) 96.1377 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.5 estimate D2E/DX2 ! ! A34 A(5,18,17) 104.3007 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 29.6934 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -54.5406 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -150.3118 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 125.4542 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.8596 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.1351 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -26.3843 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 141.8282 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -178.5435 estimate D2E/DX2 ! ! D14 D(8,2,3,12) -10.3311 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 77.7876 estimate D2E/DX2 ! ! D16 D(17,2,3,12) -114.0 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 45.4828 estimate D2E/DX2 ! ! D18 D(1,2,17,19) 158.7922 estimate D2E/DX2 ! ! D19 D(3,2,17,18) -72.4045 estimate D2E/DX2 ! ! D20 D(3,2,17,19) 40.9049 estimate D2E/DX2 ! ! D21 D(8,2,17,18) 177.6367 estimate D2E/DX2 ! ! D22 D(8,2,17,19) -69.0539 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -3.1508 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 170.2143 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -173.5565 estimate D2E/DX2 ! ! D26 D(12,3,4,11) -0.1913 estimate D2E/DX2 ! ! D27 D(2,3,12,13) 95.9445 estimate D2E/DX2 ! ! D28 D(2,3,12,14) -84.0555 estimate D2E/DX2 ! ! D29 D(4,3,12,13) -96.9803 estimate D2E/DX2 ! ! D30 D(4,3,12,14) 83.0197 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 28.8103 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -177.9834 estimate D2E/DX2 ! ! D33 D(3,4,5,18) -77.4571 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -145.2214 estimate D2E/DX2 ! ! D35 D(11,4,5,9) 7.9849 estimate D2E/DX2 ! ! D36 D(11,4,5,18) 108.5112 estimate D2E/DX2 ! ! D37 D(3,4,11,15) 0.2321 estimate D2E/DX2 ! ! D38 D(3,4,11,16) -179.7679 estimate D2E/DX2 ! ! D39 D(5,4,11,15) 174.8913 estimate D2E/DX2 ! ! D40 D(5,4,11,16) -5.1087 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -26.2616 estimate D2E/DX2 ! ! D42 D(4,5,6,10) 154.5961 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 179.9743 estimate D2E/DX2 ! ! D44 D(9,5,6,10) 0.8321 estimate D2E/DX2 ! ! D45 D(18,5,6,1) 55.4455 estimate D2E/DX2 ! ! D46 D(18,5,6,10) -123.6968 estimate D2E/DX2 ! ! D47 D(4,5,18,17) 56.6872 estimate D2E/DX2 ! ! D48 D(6,5,18,17) -49.2922 estimate D2E/DX2 ! ! D49 D(9,5,18,17) 177.7536 estimate D2E/DX2 ! ! D50 D(2,17,18,5) 2.2575 estimate D2E/DX2 ! ! D51 D(19,17,18,5) -102.1204 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972734 0.915063 0.042748 2 6 0 0.422426 0.915063 0.042748 3 6 0 1.213496 2.073338 0.702374 4 6 0 0.394938 3.167767 0.653729 5 6 0 -1.011238 3.335875 0.023721 6 6 0 -1.670116 2.123039 0.042066 7 1 0 -1.522493 -0.037254 0.043198 8 1 0 0.971934 -0.037450 0.044063 9 1 0 -1.561360 4.288156 0.022768 10 1 0 -2.769720 2.123222 0.041886 11 6 0 0.743250 4.462069 1.412056 12 6 0 2.507615 2.155224 1.533128 13 1 0 3.436800 2.384819 1.054796 14 1 0 2.477590 1.982523 2.588672 15 1 0 1.642822 4.518719 1.988649 16 1 0 0.085686 5.304708 1.362353 17 16 0 1.061808 1.968652 -1.438312 18 8 0 0.210855 3.403122 -1.522417 19 8 0 2.581317 2.257973 -0.808800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.560529 1.550000 0.000000 4 C 2.705272 2.334251 1.367545 0.000000 5 C 2.421192 2.813553 2.646509 1.550000 0.000000 6 C 1.394829 2.416183 2.958665 2.393749 1.380372 7 H 1.099610 2.165553 3.517776 3.784369 3.411709 8 H 2.165414 1.099655 2.224220 3.313312 3.913145 9 H 3.424125 3.913254 3.614845 2.341043 1.099761 10 H 2.165365 3.413128 4.037913 3.388286 2.136145 11 C 4.171434 3.815650 2.535905 1.540000 2.504799 12 C 3.983975 2.847322 1.540000 2.502397 4.006816 13 H 4.756933 3.502981 2.272510 3.166510 4.663975 14 H 4.418816 3.441642 2.272510 3.079976 4.536789 15 H 4.859424 4.273433 2.796196 2.272510 3.507720 16 H 4.704316 4.596056 3.485581 2.272510 2.621351 17 S 2.728177 1.926758 2.148605 2.501845 2.881728 18 O 3.168763 2.947022 2.779084 2.196563 1.971947 19 O 3.893561 2.681297 2.046625 2.783338 3.842059 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.167932 4.325632 5.012873 0.000000 10 H 1.099604 2.494641 4.320704 2.479402 0.000000 11 C 3.629362 5.220275 4.708437 2.696589 4.437176 12 C 4.435959 4.823756 3.063241 4.836025 5.484076 13 H 5.212939 5.611092 3.600629 5.446960 6.294069 14 H 4.869128 5.153601 3.580828 5.311584 5.834396 15 H 4.528137 5.878851 4.999018 3.766250 5.385055 16 H 3.866395 5.732623 5.573327 2.353854 4.474240 17 S 3.111071 3.591259 2.495988 3.794188 4.110412 18 O 2.761207 4.158344 3.856246 2.512295 3.601251 19 O 4.337841 4.778622 2.930266 4.687742 5.419910 11 12 13 14 15 11 C 0.000000 12 C 2.906747 0.000000 13 H 3.420207 1.070000 0.000000 14 H 3.246615 1.070000 1.853294 0.000000 15 H 1.070000 2.557630 2.940062 2.736632 0.000000 16 H 1.070000 3.976701 4.455368 4.273403 1.853294 17 S 3.800422 3.309777 3.468338 4.268633 4.310973 18 O 3.164798 4.021034 4.252727 4.904818 3.952553 19 O 3.628875 2.345339 2.054490 3.410198 3.717185 16 17 18 19 16 H 0.000000 17 S 4.463833 0.000000 18 O 3.457397 1.670000 0.000000 19 O 4.497185 1.670000 2.727583 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 -1.606217 -0.707206 1.271162 2 6 0 -0.240323 -0.960370 1.141892 3 6 0 0.739902 0.172241 0.743330 4 6 0 0.003947 1.077106 0.029349 5 6 0 -1.482177 1.031992 -0.408713 6 6 0 -2.206573 0.289602 0.502075 7 1 0 -2.209420 -1.293583 1.979293 8 1 0 0.232836 -1.745782 1.748926 9 1 0 -1.955883 1.817590 -1.015270 10 1 0 -3.283134 0.489147 0.603705 11 6 0 0.578941 2.454137 -0.351138 12 6 0 2.171933 0.552177 1.163492 13 1 0 3.005497 0.229077 0.575549 14 1 0 2.333351 1.139259 2.043367 15 1 0 1.574191 2.717453 -0.059520 16 1 0 -0.016802 3.147588 -0.907120 17 16 0 0.173339 -1.307729 -0.707601 18 8 0 -0.577907 -0.175602 -1.678589 19 8 0 1.801575 -0.953793 -0.595912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3957871 1.1943028 1.0166954 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 354.2859351576 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) = 0.271108491143 A.U. after 28 cycles NFock= 27 Conv=0.51D-08 -V/T= 1.0080 ********************************************************************** 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 -- -1.17322 -1.05174 -0.99088 -0.97877 -0.94138 Alpha occ. eigenvalues -- -0.86119 -0.85787 -0.79047 -0.77735 -0.71144 Alpha occ. eigenvalues -- -0.65095 -0.60844 -0.59542 -0.57384 -0.55067 Alpha occ. eigenvalues -- -0.54393 -0.52987 -0.51204 -0.50469 -0.48979 Alpha occ. eigenvalues -- -0.47155 -0.44669 -0.42927 -0.40509 -0.38902 Alpha occ. eigenvalues -- -0.37349 -0.35861 -0.32435 -0.25917 Alpha virt. eigenvalues -- -0.05644 -0.04757 -0.01344 0.00568 0.01832 Alpha virt. eigenvalues -- 0.03708 0.05971 0.09823 0.10903 0.13415 Alpha virt. eigenvalues -- 0.14060 0.14875 0.15431 0.15769 0.15865 Alpha virt. eigenvalues -- 0.16898 0.17048 0.17476 0.17709 0.18429 Alpha virt. eigenvalues -- 0.18643 0.19403 0.19581 0.19979 0.22523 Alpha virt. eigenvalues -- 0.23493 0.24761 0.26801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944328 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.427617 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.875334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.769280 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.394539 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 0.849937 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.800251 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818542 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.234230 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.336738 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 0.815523 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864426 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.835454 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.635521 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 6.702997 Mulliken charges: 1 1 C 0.055672 2 C -0.427617 3 C 0.124666 4 C -0.143845 5 C 0.230720 6 C -0.394539 7 H 0.150063 8 H 0.199749 9 H 0.153857 10 H 0.181458 11 C -0.234230 12 C -0.336738 13 H 0.184477 14 H 0.138992 15 H 0.155714 16 H 0.135574 17 S 1.164546 18 O -0.635521 19 O -0.702997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.205735 2 C -0.227869 3 C 0.124666 4 C -0.143845 5 C 0.384577 6 C -0.213081 11 C 0.057059 12 C -0.013269 17 S 1.164546 18 O -0.635521 19 O -0.702997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4366 Y= -0.8984 Z= 2.9393 Tot= 5.3972 N-N= 3.542859351576D+02 E-N=-6.377352793155D+02 KE=-3.399196345784D+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 -0.029359535 0.009465997 0.009717340 2 6 0.055685413 0.002358610 -0.007702231 3 6 0.058441289 -0.032476890 0.087402258 4 6 -0.044738199 0.197408371 0.110789590 5 6 0.082847076 0.004799869 0.004287209 6 6 -0.026737133 -0.037056501 -0.011934567 7 1 0.002248788 0.002781773 -0.001344166 8 1 -0.001887453 -0.003343726 0.003933647 9 1 0.013259973 -0.003673466 -0.006022130 10 1 0.002979868 -0.002448893 -0.002846808 11 6 -0.021549280 -0.103339925 -0.059684053 12 6 -0.072500931 -0.011636198 -0.033486586 13 1 0.001093594 -0.015647058 -0.002445274 14 1 -0.005629812 0.012692870 -0.003497616 15 1 -0.000135678 -0.000164510 -0.003841905 16 1 0.001954602 -0.003519115 0.001147564 17 16 0.069660497 0.074693027 -0.043082850 18 8 -0.003483097 -0.070321076 0.016248072 19 8 -0.082149983 -0.020573161 -0.057637492 ------------------------------------------------------------------- Cartesian Forces: Max 0.197408371 RMS 0.047518603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125127523 RMS 0.026747400 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00635 Eigenvalues --- 0.00889 0.01207 0.01503 0.02155 0.02275 Eigenvalues --- 0.02506 0.03413 0.03599 0.04531 0.06206 Eigenvalues --- 0.08571 0.09528 0.10179 0.10538 0.14113 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16143 0.16941 0.18739 0.19933 Eigenvalues --- 0.21825 0.24205 0.24886 0.25977 0.26804 Eigenvalues --- 0.28519 0.28519 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.36040 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39757 0.40442 0.43343 0.47507 Eigenvalues --- 0.48210 RFO step: Lambda=-1.86316935D-01 EMin= 2.36824147D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.08324480 RMS(Int)= 0.00323433 Iteration 2 RMS(Cart)= 0.00399499 RMS(Int)= 0.00069584 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00069582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.02156 0.00000 0.01912 0.01878 2.65525 R2 2.63584 -0.02262 0.00000 -0.01460 -0.01490 2.62095 R3 2.07796 -0.00353 0.00000 -0.00356 -0.00356 2.07440 R4 2.92908 0.00454 0.00000 0.01029 0.01041 2.93948 R5 2.07805 0.00196 0.00000 0.00197 0.00197 2.08002 R6 3.64104 0.06892 0.00000 0.08958 0.08879 3.72984 R7 2.58429 0.05027 0.00000 0.03941 0.03928 2.62356 R8 2.91018 -0.08678 0.00000 -0.09700 -0.09700 2.81317 R9 2.92908 -0.02861 0.00000 -0.03448 -0.03466 2.89441 R10 2.91018 -0.12513 0.00000 -0.13986 -0.13986 2.77032 R11 2.60852 0.02831 0.00000 0.02412 0.02416 2.63268 R12 2.07825 -0.00981 0.00000 -0.00988 -0.00988 2.06837 R13 3.72644 -0.01053 0.00000 -0.01597 -0.01495 3.71149 R14 2.07795 -0.00298 0.00000 -0.00300 -0.00300 2.07495 R15 2.02201 -0.00219 0.00000 -0.00207 -0.00207 2.01994 R16 2.02201 -0.00403 0.00000 -0.00380 -0.00380 2.01821 R17 2.02201 -0.00131 0.00000 -0.00124 -0.00124 2.02077 R18 2.02201 -0.00534 0.00000 -0.00504 -0.00504 2.01697 R19 3.15584 -0.04811 0.00000 -0.04998 -0.04957 3.10627 R20 3.15584 -0.10004 0.00000 -0.09030 -0.09030 3.06555 A1 2.09437 0.00834 0.00000 0.00558 0.00468 2.09904 A2 2.09435 -0.00475 0.00000 -0.00367 -0.00323 2.09112 A3 2.09447 -0.00359 0.00000 -0.00191 -0.00146 2.09301 A4 2.10641 -0.02300 0.00000 -0.03630 -0.03593 2.07048 A5 2.09406 0.00315 0.00000 -0.00313 -0.00387 2.09018 A6 1.90905 -0.03017 0.00000 -0.04180 -0.04196 1.86709 A7 1.97332 0.00802 0.00000 0.01388 0.01283 1.98615 A8 1.31722 0.05958 0.00000 0.10755 0.10737 1.42459 A9 1.88467 0.00158 0.00000 0.00009 -0.00054 1.88413 A10 1.85189 0.01823 0.00000 0.02609 0.02545 1.87734 A11 2.34366 -0.01913 0.00000 -0.02558 -0.02543 2.31823 A12 2.07103 0.00221 0.00000 0.00112 0.00163 2.07266 A13 2.27087 -0.03075 0.00000 -0.04077 -0.04174 2.22914 A14 2.11731 0.00466 0.00000 0.00678 0.00721 2.12452 A15 1.89039 0.02653 0.00000 0.03471 0.03523 1.92563 A16 1.90957 0.01342 0.00000 0.01778 0.01850 1.92807 A17 2.15085 -0.02025 0.00000 -0.02825 -0.02836 2.12249 A18 1.32859 0.04991 0.00000 0.08702 0.08807 1.41666 A19 2.12005 0.00299 0.00000 0.00219 0.00137 2.12142 A20 1.91367 -0.03846 0.00000 -0.05230 -0.05345 1.86022 A21 1.85438 0.00087 0.00000 -0.00776 -0.00761 1.84677 A22 2.12032 -0.00549 0.00000 -0.01171 -0.01223 2.10809 A23 2.09453 0.00015 0.00000 0.00194 0.00218 2.09672 A24 2.06823 0.00532 0.00000 0.00973 0.01001 2.07824 A25 2.09440 -0.00155 0.00000 -0.00236 -0.00236 2.09203 A26 2.09440 0.00085 0.00000 0.00129 0.00129 2.09568 A27 2.09440 0.00070 0.00000 0.00107 0.00107 2.09546 A28 2.09440 0.00165 0.00000 0.00251 0.00251 2.09690 A29 2.09440 -0.00465 0.00000 -0.00707 -0.00708 2.08732 A30 2.09440 0.00299 0.00000 0.00456 0.00455 2.09894 A31 1.91699 -0.02834 0.00000 -0.04418 -0.04568 1.87131 A32 1.67792 0.03171 0.00000 0.04629 0.04649 1.72441 A33 1.91114 -0.00529 0.00000 -0.00082 0.00021 1.91135 A34 1.82039 0.03842 0.00000 0.04872 0.04988 1.87027 D1 0.51825 0.02240 0.00000 0.04836 0.04766 0.56590 D2 3.14078 -0.00135 0.00000 -0.00389 -0.00370 3.13708 D3 -0.95191 -0.02538 0.00000 -0.04652 -0.04609 -0.99800 D4 -2.62344 0.02059 0.00000 0.04345 0.04239 -2.58105 D5 -0.00091 -0.00316 0.00000 -0.00881 -0.00897 -0.00988 D6 2.18959 -0.02719 0.00000 -0.05143 -0.05136 2.13823 D7 0.01500 -0.00498 0.00000 -0.00881 -0.00977 0.00523 D8 3.14140 -0.00599 0.00000 -0.01168 -0.01258 3.12882 D9 -3.12650 -0.00317 0.00000 -0.00390 -0.00450 -3.13100 D10 -0.00010 -0.00418 0.00000 -0.00677 -0.00731 -0.00740 D11 -0.46049 -0.02504 0.00000 -0.05401 -0.05357 -0.51406 D12 2.47537 -0.01541 0.00000 -0.04205 -0.04143 2.43394 D13 -3.11617 -0.00225 0.00000 -0.00162 -0.00158 -3.11775 D14 -0.18031 0.00739 0.00000 0.01033 0.01056 -0.16975 D15 1.35765 -0.02503 0.00000 -0.03981 -0.04219 1.31546 D16 -1.98968 -0.01539 0.00000 -0.02785 -0.03004 -2.01972 D17 0.79383 0.01766 0.00000 0.03994 0.03992 0.83374 D18 2.77145 0.01805 0.00000 0.04733 0.04660 2.81805 D19 -1.26370 0.02340 0.00000 0.04608 0.04704 -1.21666 D20 0.71392 0.02379 0.00000 0.05347 0.05372 0.76765 D21 3.10035 0.00016 0.00000 0.00432 0.00448 3.10483 D22 -1.20522 0.00055 0.00000 0.01171 0.01116 -1.19406 D23 -0.05499 0.01423 0.00000 0.02554 0.02525 -0.02974 D24 2.97080 0.02159 0.00000 0.03707 0.03677 3.00757 D25 -3.02913 0.00978 0.00000 0.02017 0.01945 -3.00969 D26 -0.00334 0.01715 0.00000 0.03170 0.03097 0.02763 D27 1.67455 -0.01960 0.00000 -0.04603 -0.04606 1.62849 D28 -1.46704 -0.01692 0.00000 -0.03852 -0.03856 -1.50560 D29 -1.69263 -0.00808 0.00000 -0.03129 -0.03125 -1.72387 D30 1.44897 -0.00539 0.00000 -0.02378 -0.02374 1.42522 D31 0.50284 0.00967 0.00000 0.02268 0.02327 0.52611 D32 -3.10640 0.00359 0.00000 0.00746 0.00773 -3.09866 D33 -1.35188 0.03823 0.00000 0.05580 0.05421 -1.29767 D34 -2.53459 0.00368 0.00000 0.01309 0.01366 -2.52093 D35 0.13936 -0.00241 0.00000 -0.00213 -0.00188 0.13749 D36 1.89388 0.03223 0.00000 0.04621 0.04460 1.93848 D37 0.00405 0.00125 0.00000 0.00475 0.00459 0.00864 D38 -3.13754 -0.00034 0.00000 0.00031 0.00015 -3.13739 D39 3.05243 0.00393 0.00000 0.00973 0.00989 3.06231 D40 -0.08916 0.00234 0.00000 0.00529 0.00545 -0.08372 D41 -0.45835 -0.02304 0.00000 -0.04144 -0.04168 -0.50003 D42 2.69821 -0.02200 0.00000 -0.03854 -0.03884 2.65937 D43 3.14114 -0.00966 0.00000 -0.01680 -0.01675 3.12439 D44 0.01452 -0.00862 0.00000 -0.01391 -0.01391 0.00061 D45 0.96771 0.02454 0.00000 0.04428 0.04319 1.01090 D46 -2.15892 0.02558 0.00000 0.04717 0.04603 -2.11288 D47 0.98938 0.01236 0.00000 0.01686 0.01442 1.00380 D48 -0.86031 -0.02298 0.00000 -0.03648 -0.03560 -0.89591 D49 3.10239 0.00060 0.00000 0.00479 0.00424 3.10662 D50 0.03940 0.00222 0.00000 -0.00368 -0.00424 0.03516 D51 -1.78234 -0.01904 0.00000 -0.03666 -0.03685 -1.81918 Item Value Threshold Converged? Maximum Force 0.125128 0.000450 NO RMS Force 0.026747 0.000300 NO Maximum Displacement 0.604591 0.001800 NO RMS Displacement 0.082559 0.001200 NO Predicted change in Energy=-8.530471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934543 0.931701 0.061358 2 6 0 0.470442 0.936634 0.044178 3 6 0 1.220474 2.097491 0.757945 4 6 0 0.404919 3.219672 0.702864 5 6 0 -0.968074 3.348441 0.036316 6 6 0 -1.637857 2.127095 0.060445 7 1 0 -1.476873 -0.022659 0.070446 8 1 0 1.020228 -0.016910 0.049359 9 1 0 -1.510634 4.298885 0.019265 10 1 0 -2.735854 2.120631 0.061766 11 6 0 0.736828 4.450186 1.427289 12 6 0 2.443879 2.142206 1.604949 13 1 0 3.396749 2.340446 1.161965 14 1 0 2.364606 1.968448 2.655056 15 1 0 1.631325 4.499767 2.010363 16 1 0 0.088363 5.296792 1.369376 17 16 0 1.023645 1.949144 -1.557216 18 8 0 0.151207 3.342132 -1.577563 19 8 0 2.554044 2.274527 -1.128736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405099 0.000000 3 C 2.547234 1.555507 0.000000 4 C 2.727728 2.377063 1.388329 0.000000 5 C 2.417102 2.808239 2.622092 1.531658 0.000000 6 C 1.386945 2.421236 2.942353 2.404030 1.393154 7 H 1.097728 2.170937 3.499053 3.801816 3.409451 8 H 2.172818 1.100698 2.238947 3.358741 3.908849 9 H 3.416369 3.902566 3.584793 2.302466 1.094535 10 H 2.158303 3.417966 4.017180 3.388710 2.152490 11 C 4.127831 3.785368 2.493414 1.465988 2.460760 12 C 3.906627 2.789957 1.488668 2.476297 3.944240 13 H 4.685722 3.432697 2.226753 3.151961 4.618963 14 H 4.322788 3.386617 2.219171 3.035949 4.457458 15 H 4.807639 4.231956 2.740124 2.202786 3.461110 16 H 4.670253 4.573086 3.448341 2.204285 2.586344 17 S 2.736690 1.973746 2.328243 2.665526 2.909351 18 O 3.110481 2.918626 2.854306 2.297763 1.964036 19 O 3.922977 2.739906 2.317178 2.977717 3.862117 6 7 8 9 10 6 C 0.000000 7 H 2.155796 0.000000 8 H 3.415010 2.497196 0.000000 9 H 2.175903 4.321979 5.003225 0.000000 10 H 1.098017 2.485719 4.321734 2.499552 0.000000 11 C 3.592234 5.171831 4.683370 2.656409 4.398977 12 C 4.364205 4.734303 3.018017 4.775335 5.404767 13 H 5.158112 5.525203 3.527445 5.405891 6.234386 14 H 4.772513 5.040007 3.540996 5.234101 5.723897 15 H 4.485454 5.820353 4.961789 3.725148 5.341308 16 H 3.839285 5.695062 5.553940 2.318492 4.446801 17 S 3.119629 3.576294 2.538988 3.798572 4.096870 18 O 2.712957 4.085143 3.832132 2.495387 3.537596 19 O 4.359807 4.792013 2.998530 4.683753 5.424389 11 12 13 14 15 11 C 0.000000 12 C 2.876170 0.000000 13 H 3.405375 1.069344 0.000000 14 H 3.211868 1.067333 1.852842 0.000000 15 H 1.068905 2.526400 2.915334 2.713099 0.000000 16 H 1.067990 3.944028 4.441669 4.232272 1.851174 17 S 3.904452 3.471832 3.630245 4.420608 4.427479 18 O 3.255745 4.101773 4.363706 4.970031 4.050196 19 O 3.816940 2.739101 2.441681 3.800875 3.956899 16 17 18 19 16 H 0.000000 17 S 4.543836 0.000000 18 O 3.536820 1.643770 0.000000 19 O 4.631871 1.622217 2.667368 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 -1.540366 -0.432366 1.400643 2 6 0 -0.168560 -0.716662 1.292813 3 6 0 0.778309 0.381882 0.730459 4 6 0 0.039924 1.160686 -0.150283 5 6 0 -1.426282 0.982443 -0.555804 6 6 0 -2.153692 0.410233 0.485507 7 1 0 -2.129234 -0.883443 2.209822 8 1 0 0.310560 -1.383112 2.026179 9 1 0 -1.900853 1.636360 -1.294167 10 1 0 -3.228298 0.621391 0.564728 11 6 0 0.584099 2.390200 -0.734482 12 6 0 2.144425 0.833054 1.112958 13 1 0 3.002435 0.417695 0.628405 14 1 0 2.261902 1.567982 1.877994 15 1 0 1.576897 2.701700 -0.489780 16 1 0 -0.008645 2.971412 -1.406383 17 16 0 0.122292 -1.479986 -0.503966 18 8 0 -0.647934 -0.502905 -1.578230 19 8 0 1.724362 -1.250473 -0.614797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011598 1.2165167 0.9971141 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 352.3282341708 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996178 0.086166 -0.012472 0.007085 Ang= 10.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190616792540 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 1.0056 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 -0.019275959 0.005816104 0.008455454 2 6 0.056016216 0.019553529 -0.005375556 3 6 0.032567055 -0.040151999 0.056861524 4 6 -0.035154803 0.143631127 0.082092378 5 6 0.068973011 -0.003369206 -0.006775665 6 6 -0.021898360 -0.025670662 -0.009066119 7 1 0.002302524 0.001661202 -0.001817519 8 1 -0.001756796 0.000347266 0.002811803 9 1 0.009492857 -0.002096846 -0.006929314 10 1 0.003018755 -0.001093705 -0.002873981 11 6 -0.015199991 -0.079710276 -0.046317744 12 6 -0.061089872 -0.012826415 -0.046540966 13 1 0.002756219 -0.020641577 -0.004440516 14 1 -0.003617968 0.020540878 0.001074204 15 1 0.002319001 0.003293096 -0.000369274 16 1 0.001591227 0.002020759 0.002302628 17 16 0.073709560 0.067580890 -0.015390465 18 8 -0.008473919 -0.056624454 0.025679571 19 8 -0.086278758 -0.022259710 -0.033380442 ------------------------------------------------------------------- Cartesian Forces: Max 0.143631127 RMS 0.038318768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094677001 RMS 0.019706020 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.05D-02 DEPred=-8.53D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1243D+00 Trust test= 9.44D-01 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16248231 RMS(Int)= 0.01507691 Iteration 2 RMS(Cart)= 0.01944834 RMS(Int)= 0.00414406 Iteration 3 RMS(Cart)= 0.00012397 RMS(Int)= 0.00414309 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00414309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65525 0.01228 0.03756 0.00000 0.03507 2.69033 R2 2.62095 -0.01501 -0.02980 0.00000 -0.03211 2.58884 R3 2.07440 -0.00260 -0.00711 0.00000 -0.00711 2.06729 R4 2.93948 -0.02378 0.02081 0.00000 0.01994 2.95942 R5 2.08002 -0.00117 0.00394 0.00000 0.00394 2.08396 R6 3.72984 0.03280 0.17759 0.00000 0.17295 3.90279 R7 2.62356 0.03705 0.07855 0.00000 0.07777 2.70133 R8 2.81317 -0.07970 -0.19401 0.00000 -0.19401 2.61917 R9 2.89441 -0.02174 -0.06932 0.00000 -0.06931 2.82510 R10 2.77032 -0.08694 -0.27973 0.00000 -0.27973 2.49059 R11 2.63268 0.02184 0.04831 0.00000 0.04855 2.68123 R12 2.06837 -0.00642 -0.01975 0.00000 -0.01975 2.04862 R13 3.71149 -0.02436 -0.02990 0.00000 -0.02347 3.68802 R14 2.07495 -0.00302 -0.00600 0.00000 -0.00600 2.06895 R15 2.01994 0.00189 -0.00414 0.00000 -0.00414 2.01580 R16 2.01821 0.00051 -0.00760 0.00000 -0.00760 2.01061 R17 2.02077 0.00047 -0.00248 0.00000 -0.00248 2.01829 R18 2.01697 -0.00202 -0.01008 0.00000 -0.01008 2.00689 R19 3.10627 -0.04261 -0.09914 0.00000 -0.09545 3.01083 R20 3.06555 -0.09468 -0.18059 0.00000 -0.18059 2.88495 A1 2.09904 0.00128 0.00935 0.00000 0.00356 2.10261 A2 2.09112 -0.00190 -0.00646 0.00000 -0.00367 2.08744 A3 2.09301 0.00061 -0.00292 0.00000 -0.00002 2.09299 A4 2.07048 -0.00768 -0.07185 0.00000 -0.06766 2.00283 A5 2.09018 0.00031 -0.00775 0.00000 -0.01232 2.07786 A6 1.86709 -0.01346 -0.08392 0.00000 -0.08497 1.78212 A7 1.98615 0.00174 0.02567 0.00000 0.01816 2.00431 A8 1.42459 0.02562 0.21473 0.00000 0.21133 1.63592 A9 1.88413 0.00093 -0.00109 0.00000 -0.00460 1.87953 A10 1.87734 0.01927 0.05090 0.00000 0.04534 1.92269 A11 2.31823 -0.02237 -0.05086 0.00000 -0.04912 2.26910 A12 2.07266 0.00421 0.00326 0.00000 0.00707 2.07973 A13 2.22914 -0.03113 -0.08347 0.00000 -0.08812 2.14102 A14 2.12452 0.00558 0.01443 0.00000 0.01646 2.14098 A15 1.92563 0.02594 0.07047 0.00000 0.07300 1.99863 A16 1.92807 0.01409 0.03700 0.00000 0.04089 1.96896 A17 2.12249 -0.01369 -0.05671 0.00000 -0.05703 2.06546 A18 1.41666 0.02513 0.17614 0.00000 0.18001 1.59667 A19 2.12142 -0.00079 0.00274 0.00000 -0.00203 2.11939 A20 1.86022 -0.02087 -0.10690 0.00000 -0.11215 1.74806 A21 1.84677 -0.00039 -0.01522 0.00000 -0.01473 1.83204 A22 2.10809 -0.00602 -0.02446 0.00000 -0.02747 2.08063 A23 2.09672 0.00181 0.00437 0.00000 0.00575 2.10247 A24 2.07824 0.00418 0.02001 0.00000 0.02161 2.09985 A25 2.09203 0.00107 -0.00472 0.00000 -0.00474 2.08730 A26 2.09568 0.00289 0.00257 0.00000 0.00256 2.09824 A27 2.09546 -0.00397 0.00213 0.00000 0.00211 2.09757 A28 2.09690 -0.00116 0.00501 0.00000 0.00496 2.10186 A29 2.08732 -0.00029 -0.01416 0.00000 -0.01421 2.07311 A30 2.09894 0.00145 0.00910 0.00000 0.00905 2.10799 A31 1.87131 -0.01863 -0.09136 0.00000 -0.09975 1.77156 A32 1.72441 0.01469 0.09298 0.00000 0.09372 1.81813 A33 1.91135 0.00056 0.00042 0.00000 0.00730 1.91864 A34 1.87027 0.02744 0.09977 0.00000 0.10580 1.97607 D1 0.56590 0.01085 0.09531 0.00000 0.09121 0.65711 D2 3.13708 0.00066 -0.00740 0.00000 -0.00603 3.13105 D3 -0.99800 -0.00970 -0.09218 0.00000 -0.08875 -1.08675 D4 -2.58105 0.00773 0.08478 0.00000 0.07846 -2.50259 D5 -0.00988 -0.00247 -0.01794 0.00000 -0.01878 -0.02865 D6 2.13823 -0.01283 -0.10272 0.00000 -0.10150 2.03673 D7 0.00523 -0.00463 -0.01955 0.00000 -0.02479 -0.01956 D8 3.12882 -0.00600 -0.02516 0.00000 -0.03030 3.09852 D9 -3.13100 -0.00149 -0.00900 0.00000 -0.01199 3.14020 D10 -0.00740 -0.00286 -0.01461 0.00000 -0.01750 -0.02490 D11 -0.51406 -0.01246 -0.10714 0.00000 -0.10459 -0.61866 D12 2.43394 -0.00365 -0.08286 0.00000 -0.07928 2.35466 D13 -3.11775 -0.00262 -0.00316 0.00000 -0.00348 -3.12123 D14 -0.16975 0.00618 0.02112 0.00000 0.02184 -0.14791 D15 1.31546 -0.01427 -0.08438 0.00000 -0.09871 1.21675 D16 -2.01972 -0.00546 -0.06009 0.00000 -0.07339 -2.09311 D17 0.83374 0.00815 0.07984 0.00000 0.07929 0.91303 D18 2.81805 0.00904 0.09320 0.00000 0.08842 2.90646 D19 -1.21666 0.00923 0.09408 0.00000 0.09980 -1.11686 D20 0.76765 0.01012 0.10745 0.00000 0.10892 0.87657 D21 3.10483 0.00000 0.00896 0.00000 0.00973 3.11456 D22 -1.19406 0.00089 0.02232 0.00000 0.01886 -1.17520 D23 -0.02974 0.00642 0.05050 0.00000 0.04821 0.01847 D24 3.00757 0.01309 0.07355 0.00000 0.07138 3.07896 D25 -3.00969 0.00285 0.03889 0.00000 0.03399 -2.97569 D26 0.02763 0.00953 0.06194 0.00000 0.05716 0.08479 D27 1.62849 -0.02378 -0.09212 0.00000 -0.09218 1.53630 D28 -1.50560 -0.02342 -0.07711 0.00000 -0.07717 -1.58277 D29 -1.72387 -0.01336 -0.06250 0.00000 -0.06244 -1.78631 D30 1.42522 -0.01300 -0.04749 0.00000 -0.04743 1.37780 D31 0.52611 0.00539 0.04655 0.00000 0.05001 0.57612 D32 -3.09866 0.00520 0.01547 0.00000 0.01695 -3.08171 D33 -1.29767 0.01993 0.10842 0.00000 0.09933 -1.19834 D34 -2.52093 -0.00008 0.02733 0.00000 0.03048 -2.49044 D35 0.13749 -0.00026 -0.00375 0.00000 -0.00258 0.13491 D36 1.93848 0.01446 0.08920 0.00000 0.07981 2.01828 D37 0.00864 0.00091 0.00918 0.00000 0.00803 0.01667 D38 -3.13739 -0.00101 0.00030 0.00000 -0.00085 -3.13824 D39 3.06231 0.00356 0.01977 0.00000 0.02092 3.08323 D40 -0.08372 0.00165 0.01089 0.00000 0.01204 -0.07168 D41 -0.50003 -0.01212 -0.08336 0.00000 -0.08459 -0.58462 D42 2.65937 -0.01073 -0.07769 0.00000 -0.07892 2.58045 D43 3.12439 -0.00777 -0.03351 0.00000 -0.03321 3.09118 D44 0.00061 -0.00639 -0.02783 0.00000 -0.02755 -0.02694 D45 1.01090 0.01205 0.08639 0.00000 0.07933 1.09023 D46 -2.11288 0.01343 0.09207 0.00000 0.08500 -2.02788 D47 1.00380 0.00723 0.02884 0.00000 0.01543 1.01923 D48 -0.89591 -0.01538 -0.07119 0.00000 -0.06572 -0.96163 D49 3.10662 -0.00103 0.00847 0.00000 0.00526 3.11188 D50 0.03516 0.00437 -0.00848 0.00000 -0.01219 0.02297 D51 -1.81918 -0.00410 -0.07369 0.00000 -0.07507 -1.89425 Item Value Threshold Converged? Maximum Force 0.094677 0.000450 NO RMS Force 0.019706 0.000300 NO Maximum Displacement 1.129769 0.001800 NO RMS Displacement 0.159439 0.001200 NO Predicted change in Energy=-6.476226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848117 0.968640 0.090733 2 6 0 0.574608 0.993048 0.045290 3 6 0 1.237166 2.149965 0.866931 4 6 0 0.427954 3.326555 0.801865 5 6 0 -0.869014 3.373995 0.059849 6 6 0 -1.563458 2.136989 0.086203 7 1 0 -1.371693 0.008349 0.112280 8 1 0 1.127333 0.038895 0.060152 9 1 0 -1.398501 4.318597 0.008836 10 1 0 -2.658113 2.117582 0.080518 11 6 0 0.719992 4.428328 1.463557 12 6 0 2.319720 2.121869 1.731972 13 1 0 3.312306 2.254855 1.360786 14 1 0 2.144721 1.945350 2.764474 15 1 0 1.600455 4.464065 2.064713 16 1 0 0.088127 5.281112 1.389132 17 16 0 0.934391 1.898384 -1.775769 18 8 0 0.048442 3.217139 -1.655513 19 8 0 2.416558 2.260912 -1.726584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423660 0.000000 3 C 2.519210 1.566058 0.000000 4 C 2.773775 2.457472 1.429483 0.000000 5 C 2.405644 2.784451 2.566247 1.494980 0.000000 6 C 1.369953 2.425201 2.907438 2.427542 1.418848 7 H 1.093963 2.182248 3.458636 3.837284 3.403382 8 H 2.183521 1.102784 2.262647 3.442089 3.886939 9 H 3.395857 3.867010 3.519380 2.224631 1.084082 10 H 2.143888 3.422908 3.974002 3.392015 2.186293 11 C 4.038942 3.719377 2.411300 1.317963 2.367901 12 C 3.749506 2.676668 1.386004 2.427992 3.812065 13 H 4.536133 3.289024 2.135673 3.127366 4.519773 14 H 4.130367 3.281173 2.113337 2.950737 4.294022 15 H 4.702138 4.144683 2.630916 2.064818 3.362441 16 H 4.599979 4.519963 3.375954 2.068975 2.514002 17 S 2.743281 2.065269 2.671860 2.990041 2.966343 18 O 2.984785 2.848888 2.985741 2.488917 1.951614 19 O 3.953569 2.853033 2.851244 3.388686 3.901958 6 7 8 9 10 6 C 0.000000 7 H 2.137420 0.000000 8 H 3.412189 2.499756 0.000000 9 H 2.189203 4.311573 4.969741 0.000000 10 H 1.094842 2.470779 4.318675 2.536972 0.000000 11 C 3.515889 5.073195 4.626293 2.572210 4.320178 12 C 4.217564 4.551582 2.924986 4.649729 5.244630 13 H 5.040984 5.342790 3.372867 5.317754 6.107686 14 H 4.578258 4.811577 3.461647 5.077427 5.504589 15 H 4.397741 5.700795 4.881008 3.638891 5.251516 16 H 3.782970 5.618136 5.506993 2.245376 4.388875 17 S 3.124599 3.529162 2.620216 3.805869 4.049683 18 O 2.607397 3.929148 3.769449 2.465140 3.398274 19 O 4.375166 4.775594 3.129198 4.669093 5.388733 11 12 13 14 15 11 C 0.000000 12 C 2.819739 0.000000 13 H 3.384470 1.068031 0.000000 14 H 3.144426 1.062000 1.851860 0.000000 15 H 1.066715 2.472639 2.882110 2.670172 0.000000 16 H 1.063970 3.883086 4.422031 4.153125 1.846919 17 S 4.115801 3.778006 3.952156 4.699034 4.666441 18 O 3.412705 4.222958 4.547182 5.054515 4.219438 19 O 4.213434 3.462704 3.214694 4.510330 4.460251 16 17 18 19 16 H 0.000000 17 S 4.709099 0.000000 18 O 3.678509 1.593261 0.000000 19 O 4.924518 1.526651 2.554876 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 -0.253967 1.321485 1.523441 2 6 0 -0.379248 -0.089102 1.377310 3 6 0 0.805752 -0.777654 0.619546 4 6 0 1.293729 0.079883 -0.414828 5 6 0 0.727767 1.439941 -0.669568 6 6 0 0.279144 2.079772 0.514697 7 1 0 -0.602279 1.802642 2.442093 8 1 0 -0.802427 -0.678075 2.208072 9 1 0 1.112668 2.008708 -1.508369 10 1 0 0.338465 3.168770 0.610852 11 6 0 2.335359 -0.227576 -1.161489 12 6 0 1.505440 -1.934809 0.923582 13 1 0 1.159255 -2.883412 0.575735 14 1 0 2.377952 -1.861742 1.524606 15 1 0 2.836271 -1.157069 -1.009797 16 1 0 2.667363 0.441576 -1.919144 17 16 0 -1.672514 -0.245428 -0.225301 18 8 0 -0.952048 0.677182 -1.306134 19 8 0 -1.574316 -1.710456 -0.643289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106337 1.1289445 0.9416173 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 350.1145685082 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.740317 0.050860 -0.093994 0.663709 Ang= 84.48 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) = 0.115052694488 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0034 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 0.002376918 -0.005998893 0.005860535 2 6 0.042340483 0.034340204 -0.004600055 3 6 -0.013665202 -0.049878942 -0.008189600 4 6 -0.044368459 -0.005339502 -0.000663677 5 6 0.028998226 -0.020857072 -0.025162833 6 6 -0.015083621 0.000807312 -0.003762913 7 1 0.002379089 -0.000601510 -0.002244153 8 1 -0.001624578 0.006281686 0.001369154 9 1 0.001574368 0.001756855 -0.009682967 10 1 0.002949484 0.001665306 -0.002745786 11 6 0.013191480 0.027826615 0.015956169 12 6 -0.013822736 -0.011431213 -0.025718309 13 1 0.007540863 -0.024786149 -0.000117421 14 1 0.002713663 0.024789938 0.010157745 15 1 0.008422725 0.010220155 0.008950791 16 1 0.000333303 0.014927797 0.004952321 17 16 0.043318071 0.044851204 0.004588540 18 8 -0.014504679 -0.028207562 0.032612898 19 8 -0.053069399 -0.020366231 -0.001560439 ------------------------------------------------------------------- Cartesian Forces: Max 0.053069399 RMS 0.020274821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064139211 RMS 0.013169865 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00238 0.00239 0.00669 Eigenvalues --- 0.00885 0.01196 0.01498 0.02155 0.02277 Eigenvalues --- 0.02632 0.04189 0.04472 0.05706 0.05827 Eigenvalues --- 0.07616 0.09206 0.09729 0.10878 0.13916 Eigenvalues --- 0.14414 0.15132 0.15991 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16162 0.18083 0.18965 Eigenvalues --- 0.21492 0.24342 0.24879 0.26283 0.26830 Eigenvalues --- 0.27987 0.33491 0.33694 0.33722 0.33725 Eigenvalues --- 0.33991 0.36893 0.37215 0.37230 0.37230 Eigenvalues --- 0.37366 0.40025 0.42817 0.44620 0.47434 Eigenvalues --- 0.51162 RFO step: Lambda=-7.72918986D-02 EMin= 2.31580020D-03 Quartic linear search produced a step of 0.15118. Iteration 1 RMS(Cart)= 0.09767176 RMS(Int)= 0.01861071 Iteration 2 RMS(Cart)= 0.02304274 RMS(Int)= 0.00168586 Iteration 3 RMS(Cart)= 0.00101993 RMS(Int)= 0.00137244 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00137244 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69033 -0.00132 0.00530 0.00295 0.00699 2.69731 R2 2.58884 0.00297 -0.00485 0.00231 -0.00470 2.58413 R3 2.06729 -0.00065 -0.00108 -0.00263 -0.00370 2.06359 R4 2.95942 -0.04386 0.00301 -0.12168 -0.11944 2.83998 R5 2.08396 -0.00623 0.00060 -0.01466 -0.01407 2.06990 R6 3.90279 -0.00585 0.02615 -0.01127 0.01339 3.91618 R7 2.70133 0.03377 0.01176 0.07441 0.08707 2.78840 R8 2.61917 -0.01234 -0.02933 -0.05977 -0.08910 2.53007 R9 2.82510 0.00344 -0.01048 0.00556 -0.00350 2.82161 R10 2.49059 0.06414 -0.04229 0.14316 0.10087 2.59146 R11 2.68123 0.00337 0.00734 0.01530 0.02186 2.70310 R12 2.04862 0.00122 -0.00299 0.00015 -0.00283 2.04579 R13 3.68802 -0.03634 -0.00355 -0.21058 -0.21185 3.47617 R14 2.06895 -0.00296 -0.00091 -0.00812 -0.00903 2.05993 R15 2.01580 0.01234 -0.00063 0.02729 0.02666 2.04246 R16 2.01061 0.01142 -0.00115 0.02469 0.02354 2.03416 R17 2.01829 0.00396 -0.00038 0.00858 0.00820 2.02649 R18 2.00689 0.00531 -0.00152 0.01050 0.00898 2.01587 R19 3.01083 -0.02484 -0.01443 -0.07346 -0.08630 2.92453 R20 2.88495 -0.05641 -0.02730 -0.14717 -0.17448 2.71048 A1 2.10261 -0.00107 0.00054 -0.00926 -0.01003 2.09257 A2 2.08744 -0.00199 -0.00056 -0.00648 -0.00663 2.08081 A3 2.09299 0.00300 0.00000 0.01527 0.01571 2.10870 A4 2.00283 0.00621 -0.01023 0.00729 -0.00207 2.00076 A5 2.07786 -0.00174 -0.00186 -0.00141 -0.00488 2.07299 A6 1.78212 -0.00419 -0.01285 -0.02385 -0.03702 1.74510 A7 2.00431 -0.00440 0.00274 -0.01288 -0.01037 1.99393 A8 1.63592 0.00196 0.03195 0.02986 0.05991 1.69583 A9 1.87953 0.00281 -0.00070 0.00744 0.00741 1.88694 A10 1.92269 0.01344 0.00686 0.04791 0.05254 1.97523 A11 2.26910 -0.02198 -0.00743 -0.07336 -0.08054 2.18857 A12 2.07973 0.00906 0.00107 0.03116 0.03348 2.11320 A13 2.14102 -0.02536 -0.01332 -0.08744 -0.10079 2.04023 A14 2.14098 0.00504 0.00249 0.01686 0.01902 2.16000 A15 1.99863 0.02055 0.01104 0.07278 0.08364 2.08226 A16 1.96896 0.00931 0.00618 0.03682 0.04496 2.01392 A17 2.06546 -0.00346 -0.00862 -0.01077 -0.01893 2.04653 A18 1.59667 0.00405 0.02721 0.04920 0.07603 1.67270 A19 2.11939 -0.00342 -0.00031 -0.01089 -0.01403 2.10536 A20 1.74806 -0.00477 -0.01696 -0.02672 -0.04533 1.70274 A21 1.83204 -0.00244 -0.00223 -0.04112 -0.04387 1.78817 A22 2.08063 -0.00483 -0.00415 -0.02221 -0.02711 2.05352 A23 2.10247 0.00406 0.00087 0.01733 0.01845 2.12092 A24 2.09985 0.00071 0.00327 0.00451 0.00810 2.10795 A25 2.08730 0.00640 -0.00072 0.02684 0.02607 2.11337 A26 2.09824 0.00760 0.00039 0.03275 0.03309 2.13133 A27 2.09757 -0.01402 0.00032 -0.05981 -0.05955 2.03803 A28 2.10186 0.00261 0.00075 0.01214 0.01287 2.11473 A29 2.07311 0.00489 -0.00215 0.01930 0.01713 2.09024 A30 2.10799 -0.00748 0.00137 -0.03120 -0.02985 2.07814 A31 1.77156 -0.00482 -0.01508 -0.03590 -0.05318 1.71838 A32 1.81813 -0.00191 0.01417 0.00424 0.01967 1.83780 A33 1.91864 0.00775 0.00110 0.03937 0.04043 1.95907 A34 1.97607 0.01317 0.01599 0.06132 0.07945 2.05552 D1 0.65711 0.00454 0.01379 0.03409 0.04679 0.70390 D2 3.13105 0.00309 -0.00091 0.01906 0.01811 -3.13403 D3 -1.08675 0.00258 -0.01342 0.00991 -0.00202 -1.08877 D4 -2.50259 0.00054 0.01186 0.00454 0.01500 -2.48759 D5 -0.02865 -0.00091 -0.00284 -0.01048 -0.01368 -0.04233 D6 2.03673 -0.00143 -0.01535 -0.01964 -0.03381 2.00292 D7 -0.01956 -0.00161 -0.00375 -0.01352 -0.01810 -0.03766 D8 3.09852 -0.00438 -0.00458 -0.03143 -0.03722 3.06130 D9 3.14020 0.00246 -0.00181 0.01635 0.01444 -3.12854 D10 -0.02490 -0.00032 -0.00265 -0.00156 -0.00468 -0.02958 D11 -0.61866 -0.00367 -0.01581 -0.03673 -0.05279 -0.67145 D12 2.35466 0.00167 -0.01199 0.00962 -0.00340 2.35126 D13 -3.12123 -0.00310 -0.00053 -0.02642 -0.02740 3.13455 D14 -0.14791 0.00225 0.00330 0.01993 0.02199 -0.12592 D15 1.21675 -0.00619 -0.01492 -0.04720 -0.06480 1.15195 D16 -2.09311 -0.00084 -0.01110 -0.00085 -0.01540 -2.10852 D17 0.91303 0.00121 0.01199 0.00252 0.01621 0.92924 D18 2.90646 0.00720 0.01337 0.03344 0.04637 2.95283 D19 -1.11686 -0.00502 0.01509 -0.00888 0.00998 -1.10688 D20 0.87657 0.00097 0.01647 0.02203 0.04014 0.91671 D21 3.11456 -0.00173 0.00147 -0.00856 -0.00577 3.10878 D22 -1.17520 0.00427 0.00285 0.02235 0.02439 -1.15081 D23 0.01847 0.00105 0.00729 0.01630 0.02383 0.04230 D24 3.07896 0.00565 0.01079 0.05438 0.06446 -3.13977 D25 -2.97569 -0.00013 0.00514 -0.01249 -0.01048 -2.98617 D26 0.08479 0.00447 0.00864 0.02559 0.03016 0.11495 D27 1.53630 -0.02464 -0.01394 -0.29674 -0.31013 1.22618 D28 -1.58277 -0.02552 -0.01167 -0.30844 -0.31956 -1.90233 D29 -1.78631 -0.01891 -0.00944 -0.24676 -0.25676 -2.04307 D30 1.37780 -0.01978 -0.00717 -0.25847 -0.26619 1.11161 D31 0.57612 0.00184 0.00756 0.01294 0.02141 0.59753 D32 -3.08171 0.00540 0.00256 0.03784 0.04040 -3.04131 D33 -1.19834 0.00422 0.01502 0.01653 0.02890 -1.16943 D34 -2.49044 -0.00195 0.00461 -0.02059 -0.01503 -2.50547 D35 0.13491 0.00161 -0.00039 0.00431 0.00395 0.13887 D36 2.01828 0.00043 0.01207 -0.01700 -0.00754 2.01075 D37 0.01667 -0.00056 0.00121 -0.00764 -0.00802 0.00865 D38 -3.13824 -0.00212 -0.00013 -0.02682 -0.02854 3.11641 D39 3.08323 0.00176 0.00316 0.02086 0.02562 3.10885 D40 -0.07168 0.00020 0.00182 0.00168 0.00510 -0.06658 D41 -0.58462 -0.00285 -0.01279 -0.02022 -0.03300 -0.61762 D42 2.58045 -0.00013 -0.01193 -0.00252 -0.01418 2.56627 D43 3.09118 -0.00670 -0.00502 -0.04668 -0.05190 3.03928 D44 -0.02694 -0.00398 -0.00416 -0.02897 -0.03308 -0.06002 D45 1.09023 0.00162 0.01199 0.03072 0.04046 1.13069 D46 -2.02788 0.00434 0.01285 0.04843 0.05928 -1.96861 D47 1.01923 0.00302 0.00233 -0.00665 -0.00684 1.01239 D48 -0.96163 -0.00683 -0.00994 -0.05159 -0.06169 -1.02333 D49 3.11188 0.00025 0.00080 -0.00962 -0.01194 3.09994 D50 0.02297 0.00286 -0.00184 0.02473 0.02275 0.04573 D51 -1.89425 0.00452 -0.01135 0.02280 0.01268 -1.88157 Item Value Threshold Converged? Maximum Force 0.064139 0.000450 NO RMS Force 0.013170 0.000300 NO Maximum Displacement 0.690806 0.001800 NO RMS Displacement 0.107680 0.001200 NO Predicted change in Energy=-6.001961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796206 0.952962 0.092734 2 6 0 0.628422 1.036181 0.063449 3 6 0 1.208258 2.146704 0.893563 4 6 0 0.410052 3.386715 0.843405 5 6 0 -0.851709 3.346025 0.046073 6 6 0 -1.546498 2.095768 0.060842 7 1 0 -1.272941 -0.029481 0.093017 8 1 0 1.211227 0.108955 0.082527 9 1 0 -1.392477 4.276137 -0.074130 10 1 0 -2.634723 2.061724 0.007435 11 6 0 0.741389 4.534076 1.517462 12 6 0 2.255200 2.031665 1.720129 13 1 0 3.248296 1.889296 1.341352 14 1 0 2.103462 2.069709 2.775350 15 1 0 1.632188 4.585520 2.127388 16 1 0 0.151632 5.431562 1.443939 17 16 0 0.898320 1.928867 -1.787205 18 8 0 -0.033257 3.148751 -1.589474 19 8 0 2.282242 2.303493 -1.828433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427357 0.000000 3 C 2.466621 1.502851 0.000000 4 C 2.818105 2.486168 1.475560 0.000000 5 C 2.394161 2.743442 2.529837 1.493129 0.000000 6 C 1.367465 2.419300 2.878315 2.471242 1.430417 7 H 1.092004 2.179838 3.396028 3.881488 3.402012 8 H 2.177668 1.095341 2.193219 3.458978 3.838705 9 H 3.380366 3.821031 3.497819 2.209536 1.082583 10 H 2.148668 3.420964 3.944736 3.424193 2.197740 11 C 4.149509 3.789748 2.511327 1.371340 2.472734 12 C 3.622581 2.526259 1.338856 2.451404 3.766019 13 H 4.335177 3.037199 2.104407 3.247437 4.539807 14 H 4.105073 3.255507 2.085291 2.886963 4.220305 15 H 4.819999 4.226725 2.765839 2.139945 3.469578 16 H 4.773050 4.631680 3.494233 2.146816 2.703736 17 S 2.712560 2.072355 2.707404 3.046939 2.903765 18 O 2.869391 2.762775 2.951429 2.484361 1.839510 19 O 3.871906 2.814324 2.930408 3.437614 3.797670 6 7 8 9 10 6 C 0.000000 7 H 2.143024 0.000000 8 H 3.398962 2.488044 0.000000 9 H 2.189966 4.310520 4.916220 0.000000 10 H 1.090066 2.496981 4.313963 2.540365 0.000000 11 C 3.647125 5.187738 4.675627 2.674524 4.448690 12 C 4.148525 4.398136 2.732844 4.643551 5.181272 13 H 4.967131 5.067705 2.983942 5.407159 6.034814 14 H 4.548785 4.795999 3.448468 5.020901 5.487423 15 H 4.535805 5.820368 4.939464 3.753798 5.391686 16 H 3.990505 5.803223 5.595206 2.454345 4.602513 17 S 3.069246 3.476311 2.627906 3.700278 3.964944 18 O 2.474311 3.803781 3.685741 2.326961 3.240274 19 O 4.274548 4.666269 3.100780 4.524650 5.254085 11 12 13 14 15 11 C 0.000000 12 C 2.931682 0.000000 13 H 3.648350 1.072371 0.000000 14 H 3.083931 1.066753 1.843784 0.000000 15 H 1.080823 2.660109 3.240259 2.640314 0.000000 16 H 1.076429 4.007565 4.706112 4.109057 1.837100 17 S 4.211005 3.762059 3.913033 4.721134 4.787526 18 O 3.488876 4.175930 4.576522 4.978110 4.318921 19 O 4.306361 3.559062 3.339515 4.613180 4.612888 16 17 18 19 16 H 0.000000 17 S 4.823557 0.000000 18 O 3.800921 1.547595 0.000000 19 O 5.003272 1.434323 2.476509 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 -0.364702 1.170418 1.578034 2 6 0 -0.354883 -0.235705 1.332939 3 6 0 0.869153 -0.738940 0.620865 4 6 0 1.350719 0.181380 -0.427172 5 6 0 0.610995 1.468397 -0.587891 6 6 0 0.092076 2.032494 0.619838 7 1 0 -0.782668 1.545410 2.514600 8 1 0 -0.731664 -0.909049 2.110381 9 1 0 0.897512 2.104962 -1.415346 10 1 0 0.028555 3.113080 0.748463 11 6 0 2.449030 -0.063919 -1.210828 12 6 0 1.568951 -1.829483 0.957813 13 1 0 1.166235 -2.813145 0.815659 14 1 0 2.540025 -1.723978 1.386585 15 1 0 3.023483 -0.972453 -1.097915 16 1 0 2.763881 0.615879 -1.983772 17 16 0 -1.649845 -0.328017 -0.282365 18 8 0 -0.952584 0.711288 -1.192706 19 8 0 -1.526901 -1.663824 -0.790093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3443150 1.1041618 0.9513589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1972141963 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999260 -0.025106 0.008367 -0.027930 Ang= -4.41 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) = 0.605703055775E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0018 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 -0.006064068 -0.006639354 0.003980750 2 6 0.024950273 0.017929399 -0.019220594 3 6 -0.035378222 -0.001754278 -0.015539646 4 6 -0.010591740 0.026285875 0.032324109 5 6 0.030016996 -0.007228666 -0.029016415 6 6 -0.009325879 -0.003618378 0.002906373 7 1 0.001263948 -0.000275502 -0.001465476 8 1 -0.000470137 0.000287889 0.000001593 9 1 -0.000663907 0.002987971 -0.006600553 10 1 0.002275099 0.001893230 -0.001302622 11 6 -0.004623958 -0.030993837 -0.019742939 12 6 0.015489052 -0.006614222 0.003718085 13 1 0.002717168 -0.022949623 0.004142653 14 1 0.008952310 0.023245597 0.006731287 15 1 -0.000527501 0.002296216 0.000832268 16 1 0.001535336 0.001768719 0.001021869 17 16 -0.006432726 0.002370465 0.005865771 18 8 -0.032847793 0.005535749 0.032553640 19 8 0.019725749 -0.004527251 -0.001190153 ------------------------------------------------------------------- Cartesian Forces: Max 0.035378222 RMS 0.014681645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035728477 RMS 0.007761616 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.45D-02 DEPred=-6.00D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 8.4853D-01 2.2643D+00 Trust test= 9.08D-01 RLast= 7.55D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00250 0.00684 Eigenvalues --- 0.00882 0.01194 0.01518 0.02157 0.02279 Eigenvalues --- 0.02671 0.04186 0.04576 0.05303 0.05823 Eigenvalues --- 0.07253 0.08178 0.09953 0.11681 0.13359 Eigenvalues --- 0.14332 0.14665 0.15714 0.15968 0.15988 Eigenvalues --- 0.15995 0.16001 0.16065 0.17893 0.19491 Eigenvalues --- 0.21418 0.23965 0.24931 0.25792 0.26712 Eigenvalues --- 0.31534 0.33629 0.33715 0.33725 0.33740 Eigenvalues --- 0.35650 0.36749 0.37213 0.37230 0.37233 Eigenvalues --- 0.38176 0.40606 0.42577 0.46714 0.48061 Eigenvalues --- 0.62899 RFO step: Lambda=-5.46960063D-02 EMin= 2.36800722D-03 Quartic linear search produced a step of 0.50220. Iteration 1 RMS(Cart)= 0.06192112 RMS(Int)= 0.05273808 Iteration 2 RMS(Cart)= 0.04993881 RMS(Int)= 0.01356935 Iteration 3 RMS(Cart)= 0.01616523 RMS(Int)= 0.00128146 Iteration 4 RMS(Cart)= 0.00055703 RMS(Int)= 0.00115880 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00115880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69731 0.00563 0.00351 0.01246 0.01542 2.71273 R2 2.58413 0.00106 -0.00236 0.00522 0.00090 2.58504 R3 2.06359 -0.00030 -0.00186 -0.00039 -0.00225 2.06134 R4 2.83998 -0.01002 -0.05999 -0.00864 -0.06925 2.77072 R5 2.06990 -0.00049 -0.00706 0.00174 -0.00532 2.06458 R6 3.91618 -0.00711 0.00673 -0.03382 -0.02802 3.88817 R7 2.78840 0.00307 0.04373 -0.01022 0.03460 2.82301 R8 2.53007 0.03079 -0.04475 0.10618 0.06143 2.59151 R9 2.82161 -0.00082 -0.00176 -0.00566 -0.00599 2.81561 R10 2.59146 -0.03220 0.05066 -0.13379 -0.08313 2.50833 R11 2.70310 0.00555 0.01098 0.01129 0.02101 2.72411 R12 2.04579 0.00363 -0.00142 0.00954 0.00811 2.05390 R13 3.47617 -0.03573 -0.10639 -0.20340 -0.30825 3.16792 R14 2.05993 -0.00227 -0.00453 -0.00456 -0.00909 2.05083 R15 2.04246 0.00014 0.01339 -0.00532 0.00807 2.05053 R16 2.03416 0.00056 0.01182 -0.00379 0.00803 2.04219 R17 2.02649 0.00410 0.00412 0.00840 0.01252 2.03901 R18 2.01587 0.00621 0.00451 0.01316 0.01767 2.03354 R19 2.92453 0.00910 -0.04334 0.03356 -0.00865 2.91588 R20 2.71048 0.01788 -0.08762 0.06962 -0.01800 2.69248 A1 2.09257 -0.00276 -0.00504 -0.01391 -0.01898 2.07359 A2 2.08081 0.00010 -0.00333 0.00263 -0.00104 2.07978 A3 2.10870 0.00258 0.00789 0.01054 0.01805 2.12675 A4 2.00076 0.00194 -0.00104 0.00283 0.00200 2.00275 A5 2.07299 -0.00258 -0.00245 -0.00610 -0.00991 2.06308 A6 1.74510 0.00124 -0.01859 0.00506 -0.01325 1.73185 A7 1.99393 0.00034 -0.00521 0.00388 -0.00045 1.99348 A8 1.69583 -0.00166 0.03009 -0.01367 0.01487 1.71070 A9 1.88694 0.00102 0.00372 0.00725 0.01191 1.89885 A10 1.97523 0.00215 0.02639 -0.00538 0.01886 1.99409 A11 2.18857 -0.00598 -0.04045 -0.00246 -0.04306 2.14551 A12 2.11320 0.00412 0.01681 0.01178 0.02890 2.14211 A13 2.04023 -0.00346 -0.05062 0.00143 -0.04885 1.99138 A14 2.16000 -0.00164 0.00955 -0.00681 0.00207 2.16207 A15 2.08226 0.00518 0.04200 0.00614 0.04747 2.12973 A16 2.01392 0.00150 0.02258 -0.00375 0.01988 2.03380 A17 2.04653 0.00106 -0.00951 0.00806 -0.00063 2.04590 A18 1.67270 0.00162 0.03818 0.01601 0.05283 1.72553 A19 2.10536 -0.00219 -0.00704 -0.00463 -0.01374 2.09162 A20 1.70274 0.00251 -0.02276 0.02163 -0.00225 1.70049 A21 1.78817 -0.00453 -0.02203 -0.03535 -0.05776 1.73041 A22 2.05352 -0.00190 -0.01361 -0.00402 -0.01829 2.03523 A23 2.12092 0.00282 0.00926 0.00976 0.01907 2.13998 A24 2.10795 -0.00100 0.00407 -0.00646 -0.00227 2.10568 A25 2.11337 0.00174 0.01309 0.00300 0.01605 2.12942 A26 2.13133 0.00159 0.01662 0.00113 0.01771 2.14904 A27 2.03803 -0.00334 -0.02990 -0.00411 -0.03405 2.00398 A28 2.11473 0.00246 0.00646 0.00987 0.01617 2.13090 A29 2.09024 0.00583 0.00860 0.02480 0.03325 2.12349 A30 2.07814 -0.00827 -0.01499 -0.03436 -0.04950 2.02864 A31 1.71838 -0.00457 -0.02670 -0.00849 -0.03621 1.68217 A32 1.83780 -0.00161 0.00988 -0.00560 0.00601 1.84380 A33 1.95907 0.00875 0.02030 0.05505 0.07397 2.03304 A34 2.05552 0.00514 0.03990 0.01392 0.05487 2.11038 D1 0.70390 0.00186 0.02350 0.01412 0.03706 0.74097 D2 -3.13403 0.00166 0.00909 0.01665 0.02562 -3.10841 D3 -1.08877 0.00256 -0.00101 0.02628 0.02639 -1.06238 D4 -2.48759 0.00001 0.00753 -0.00251 0.00447 -2.48312 D5 -0.04233 -0.00019 -0.00687 0.00001 -0.00697 -0.04930 D6 2.00292 0.00071 -0.01698 0.00964 -0.00620 1.99672 D7 -0.03766 0.00070 -0.00909 0.01035 0.00121 -0.03645 D8 3.06130 -0.00142 -0.01869 -0.00905 -0.02847 3.03284 D9 -3.12854 0.00265 0.00725 0.02750 0.03531 -3.09323 D10 -0.02958 0.00053 -0.00235 0.00810 0.00563 -0.02394 D11 -0.67145 -0.00308 -0.02651 -0.02639 -0.05334 -0.72479 D12 2.35126 0.00006 -0.00171 0.01208 0.00846 2.35972 D13 3.13455 -0.00166 -0.01376 -0.02476 -0.03846 3.09609 D14 -0.12592 0.00148 0.01104 0.01371 0.02333 -0.10258 D15 1.15195 -0.00204 -0.03254 -0.02690 -0.06024 1.09171 D16 -2.10852 0.00110 -0.00774 0.01157 0.00156 -2.10696 D17 0.92924 -0.00042 0.00814 -0.01720 -0.00649 0.92275 D18 2.95283 0.00681 0.02329 0.03732 0.06122 3.01405 D19 -1.10688 -0.00230 0.00501 -0.01774 -0.00927 -1.11615 D20 0.91671 0.00494 0.02016 0.03678 0.05843 0.97514 D21 3.10878 -0.00227 -0.00290 -0.01831 -0.01952 3.08927 D22 -1.15081 0.00496 0.01225 0.03621 0.04819 -1.10262 D23 0.04230 0.00036 0.01197 0.00912 0.02166 0.06396 D24 -3.13977 0.00272 0.03237 0.03130 0.06292 -3.07684 D25 -2.98617 -0.00186 -0.00526 -0.02647 -0.03451 -3.02068 D26 0.11495 0.00050 0.01514 -0.00429 0.00676 0.12171 D27 1.22618 -0.02105 -0.15575 -0.32234 -0.47751 0.74867 D28 -1.90233 -0.02267 -0.16048 -0.35026 -0.51017 -2.41250 D29 -2.04307 -0.01788 -0.12894 -0.28221 -0.41173 -2.45480 D30 1.11161 -0.01950 -0.13368 -0.31013 -0.44439 0.66722 D31 0.59753 0.00242 0.01075 0.01244 0.02361 0.62114 D32 -3.04131 0.00251 0.02029 0.01036 0.03060 -3.01072 D33 -1.16943 -0.00152 0.01451 -0.01922 -0.00630 -1.17573 D34 -2.50547 0.00032 -0.00755 -0.00840 -0.01575 -2.52122 D35 0.13887 0.00042 0.00199 -0.01048 -0.00876 0.13010 D36 2.01075 -0.00361 -0.00379 -0.04006 -0.04566 1.96508 D37 0.00865 -0.00134 -0.00403 -0.01739 -0.02281 -0.01416 D38 3.11641 -0.00156 -0.01433 -0.01712 -0.03284 3.08357 D39 3.10885 0.00088 0.01286 0.00518 0.01944 3.12829 D40 -0.06658 0.00066 0.00256 0.00546 0.00941 -0.05717 D41 -0.61762 -0.00224 -0.01657 -0.02034 -0.03681 -0.65443 D42 2.56627 -0.00023 -0.00712 -0.00150 -0.00832 2.55795 D43 3.03928 -0.00338 -0.02606 -0.02207 -0.04836 2.99092 D44 -0.06002 -0.00138 -0.01661 -0.00324 -0.01987 -0.07989 D45 1.13069 0.00119 0.02032 0.00785 0.02683 1.15751 D46 -1.96861 0.00319 0.02977 0.02669 0.05532 -1.91329 D47 1.01239 -0.00191 -0.00344 -0.02307 -0.02706 0.98533 D48 -1.02333 -0.00423 -0.03098 -0.02633 -0.05848 -1.08180 D49 3.09994 -0.00139 -0.00600 -0.01819 -0.02709 3.07285 D50 0.04573 0.00300 0.01143 0.02776 0.03995 0.08568 D51 -1.88157 0.00434 0.00637 0.02111 0.02943 -1.85215 Item Value Threshold Converged? Maximum Force 0.035728 0.000450 NO RMS Force 0.007762 0.000300 NO Maximum Displacement 0.816782 0.001800 NO RMS Displacement 0.117322 0.001200 NO Predicted change in Energy=-5.227977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779498 0.940080 0.084132 2 6 0 0.649592 1.074598 0.066373 3 6 0 1.175782 2.147140 0.916392 4 6 0 0.383909 3.412934 0.867879 5 6 0 -0.846084 3.329346 0.031156 6 6 0 -1.548569 2.070616 0.043063 7 1 0 -1.219954 -0.057313 0.051279 8 1 0 1.253970 0.164467 0.067586 9 1 0 -1.393128 4.252379 -0.142201 10 1 0 -2.629735 2.039622 -0.045795 11 6 0 0.727466 4.525495 1.505088 12 6 0 2.260152 1.981899 1.739484 13 1 0 3.147293 1.457074 1.420463 14 1 0 2.279179 2.385761 2.736744 15 1 0 1.616833 4.582464 2.124130 16 1 0 0.173931 5.449753 1.420142 17 16 0 0.869983 2.014325 -1.750703 18 8 0 -0.124618 3.160774 -1.472627 19 8 0 2.246373 2.373215 -1.833160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435516 0.000000 3 C 2.443925 1.466204 0.000000 4 C 2.843023 2.486124 1.493871 0.000000 5 C 2.390780 2.705951 2.503836 1.489958 0.000000 6 C 1.367943 2.413401 2.861931 2.493313 1.441537 7 H 1.090814 2.185556 3.368619 3.909198 3.407293 8 H 2.176428 1.092526 2.158143 3.456879 3.798422 9 H 3.376255 3.783451 3.485964 2.209703 1.086877 10 H 2.156213 3.420210 3.926745 3.435525 2.202435 11 C 4.140683 3.739606 2.490807 1.327350 2.465625 12 C 3.614560 2.493271 1.371365 2.515521 3.792453 13 H 4.180041 2.866768 2.148752 3.430311 4.624136 14 H 4.299051 3.391988 2.141986 2.853032 4.240027 15 H 4.813621 4.180316 2.753898 2.113307 3.466526 16 H 4.799072 4.604446 3.487796 2.120782 2.732368 17 S 2.690986 2.057529 2.687852 3.008213 2.801640 18 O 2.789955 2.705560 2.902741 2.408351 1.676393 19 O 3.858209 2.800775 2.959276 3.441715 3.735392 6 7 8 9 10 6 C 0.000000 7 H 2.153169 0.000000 8 H 3.389429 2.483899 0.000000 9 H 2.195126 4.317508 4.874645 0.000000 10 H 1.085254 2.528645 4.314189 2.536688 0.000000 11 C 3.652983 5.187306 4.621924 2.699087 4.455962 12 C 4.170381 4.372593 2.666590 4.694920 5.205915 13 H 4.932017 4.820880 2.661913 5.556175 5.988600 14 H 4.691150 5.042248 3.620719 5.025776 5.653297 15 H 4.545326 5.819932 4.886690 3.782205 5.404438 16 H 4.035086 5.843328 5.561487 2.516007 4.651720 17 S 3.011670 3.450603 2.622136 3.566208 3.892991 18 O 2.348063 3.725337 3.640140 2.137932 3.093290 19 O 4.244215 4.634005 3.078355 4.431317 5.204074 11 12 13 14 15 11 C 0.000000 12 C 2.978918 0.000000 13 H 3.908700 1.078997 0.000000 14 H 2.916034 1.076102 1.829939 0.000000 15 H 1.085096 2.706427 3.550425 2.374764 0.000000 16 H 1.080680 4.059595 4.978189 3.943800 1.824762 17 S 4.114178 3.756997 3.943725 4.718154 4.708232 18 O 3.384567 4.170675 4.688067 4.908940 4.241522 19 O 4.252445 3.594037 3.498148 4.570039 4.575723 16 17 18 19 16 H 0.000000 17 S 4.726617 0.000000 18 O 3.700901 1.543017 0.000000 19 O 4.933972 1.424798 2.524248 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 -0.472523 1.040934 1.636232 2 6 0 -0.321299 -0.345699 1.296985 3 6 0 0.929738 -0.676009 0.607378 4 6 0 1.337309 0.315649 -0.432886 5 6 0 0.444598 1.505208 -0.522278 6 6 0 -0.111323 1.987594 0.717191 7 1 0 -0.942356 1.308168 2.583712 8 1 0 -0.642240 -1.093599 2.025858 9 1 0 0.618591 2.196866 -1.342423 10 1 0 -0.290102 3.047352 0.867947 11 6 0 2.396461 0.169765 -1.219508 12 6 0 1.697468 -1.763725 0.936177 13 1 0 1.263832 -2.729502 1.144672 14 1 0 2.770894 -1.704154 0.983100 15 1 0 3.053317 -0.690794 -1.145947 16 1 0 2.650924 0.868988 -2.003219 17 16 0 -1.576350 -0.425737 -0.331470 18 8 0 -0.935943 0.749400 -1.099476 19 8 0 -1.397035 -1.723629 -0.891266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3428393 1.1287836 0.9737635 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 352.9307892826 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998955 -0.024455 0.002346 -0.038541 Ang= -5.24 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) = 0.140408066111E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018513307 -0.000903239 0.001311950 2 6 0.016305867 0.004185994 -0.030485426 3 6 0.020110704 0.010064190 0.030559730 4 6 -0.003927191 -0.020609784 0.013724936 5 6 0.025738389 0.003500008 -0.043593882 6 6 -0.007911682 -0.020715507 0.009287963 7 1 0.000608023 0.000722628 -0.000018654 8 1 0.000063120 -0.003217482 -0.000747502 9 1 -0.003594588 0.003870647 -0.000098629 10 1 0.000826350 0.001121091 0.000676537 11 6 0.005738624 0.010898179 0.004112060 12 6 -0.022931871 0.004325762 -0.019620846 13 1 -0.006164876 -0.011541679 0.006526310 14 1 0.007767926 0.011487831 -0.005076857 15 1 -0.000777705 0.002522901 0.000346145 16 1 0.000717495 0.001148714 0.001810770 17 16 -0.002937083 -0.022192760 0.006139018 18 8 -0.036200892 0.024234694 0.026163717 19 8 0.025082696 0.001097811 -0.001017339 ------------------------------------------------------------------- Cartesian Forces: Max 0.043593882 RMS 0.014579684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028286373 RMS 0.007050269 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.65D-02 DEPred=-5.23D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0769D+00 Trust test= 8.90D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00243 0.00557 0.00720 Eigenvalues --- 0.00907 0.01204 0.01533 0.02163 0.02290 Eigenvalues --- 0.02688 0.02974 0.04311 0.04704 0.05765 Eigenvalues --- 0.06922 0.07807 0.10112 0.11754 0.12755 Eigenvalues --- 0.13682 0.14318 0.15674 0.15909 0.15966 Eigenvalues --- 0.15996 0.16002 0.16067 0.17771 0.19773 Eigenvalues --- 0.21283 0.24383 0.24981 0.26319 0.27206 Eigenvalues --- 0.33626 0.33699 0.33710 0.33726 0.34387 Eigenvalues --- 0.36617 0.37156 0.37228 0.37230 0.37609 Eigenvalues --- 0.39899 0.41055 0.42302 0.47231 0.52071 Eigenvalues --- 0.64413 RFO step: Lambda=-3.50322130D-02 EMin= 2.36409317D-03 Quartic linear search produced a step of 0.70619. Iteration 1 RMS(Cart)= 0.05701437 RMS(Int)= 0.06078318 Iteration 2 RMS(Cart)= 0.05140102 RMS(Int)= 0.01976387 Iteration 3 RMS(Cart)= 0.02371876 RMS(Int)= 0.00148684 Iteration 4 RMS(Cart)= 0.00115273 RMS(Int)= 0.00099761 Iteration 5 RMS(Cart)= 0.00000216 RMS(Int)= 0.00099760 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71273 0.01409 0.01089 0.03294 0.04430 2.75703 R2 2.58504 -0.00673 0.00064 -0.01794 -0.01779 2.56725 R3 2.06134 -0.00091 -0.00159 -0.00287 -0.00446 2.05688 R4 2.77072 0.01519 -0.04890 0.07948 0.02986 2.80059 R5 2.06458 0.00271 -0.00376 0.01098 0.00723 2.07180 R6 3.88817 -0.00979 -0.01979 -0.04684 -0.06744 3.82072 R7 2.82301 -0.00486 0.02444 -0.02058 0.00519 2.82820 R8 2.59151 -0.02829 0.04338 -0.14327 -0.09988 2.49162 R9 2.81561 0.01089 -0.00423 0.04013 0.03758 2.85320 R10 2.50833 0.01669 -0.05871 0.06924 0.01053 2.51886 R11 2.72411 0.01820 0.01484 0.04353 0.05747 2.78158 R12 2.05390 0.00511 0.00573 0.01497 0.02070 2.07460 R13 3.16792 -0.02644 -0.21768 -0.16208 -0.37938 2.78854 R14 2.05083 -0.00091 -0.00642 -0.00110 -0.00752 2.04331 R15 2.05053 -0.00031 0.00570 -0.00347 0.00223 2.05277 R16 2.04219 0.00047 0.00567 -0.00105 0.00462 2.04681 R17 2.03901 -0.00138 0.00884 -0.00765 0.00119 2.04020 R18 2.03354 -0.00026 0.01248 -0.00567 0.00681 2.04034 R19 2.91588 0.02802 -0.00611 0.08471 0.07792 2.99380 R20 2.69248 0.02457 -0.01271 0.07092 0.05821 2.75069 A1 2.07359 -0.00152 -0.01340 -0.01198 -0.02509 2.04851 A2 2.07978 0.00061 -0.00073 0.00805 0.00688 2.08666 A3 2.12675 0.00089 0.01275 0.00444 0.01683 2.14358 A4 2.00275 -0.00112 0.00141 -0.01477 -0.01476 1.98800 A5 2.06308 -0.00227 -0.00700 -0.01420 -0.02194 2.04114 A6 1.73185 0.00401 -0.00936 0.02312 0.01516 1.74701 A7 1.99348 0.00189 -0.00032 0.01243 0.01328 2.00676 A8 1.71070 -0.00151 0.01050 -0.00373 0.00601 1.71671 A9 1.89885 -0.00040 0.00841 0.00364 0.01176 1.91061 A10 1.99409 0.00016 0.01332 -0.00957 0.00134 1.99543 A11 2.14551 0.00004 -0.03041 0.01397 -0.01660 2.12890 A12 2.14211 -0.00013 0.02041 -0.00349 0.01674 2.15885 A13 1.99138 -0.00044 -0.03449 -0.00466 -0.03863 1.95275 A14 2.16207 0.00055 0.00146 0.00870 0.00942 2.17150 A15 2.12973 -0.00011 0.03352 -0.00404 0.02855 2.15828 A16 2.03380 -0.00218 0.01404 -0.02383 -0.01256 2.02124 A17 2.04590 0.00036 -0.00045 -0.00630 -0.00684 2.03905 A18 1.72553 0.00317 0.03731 0.03235 0.06906 1.79459 A19 2.09162 -0.00064 -0.00970 -0.01199 -0.02237 2.06926 A20 1.70049 0.00480 -0.00159 0.05048 0.04850 1.74899 A21 1.73041 -0.00293 -0.04079 0.00243 -0.03851 1.69190 A22 2.03523 0.00020 -0.01291 0.00178 -0.01234 2.02290 A23 2.13998 0.00096 0.01347 0.00234 0.01579 2.15578 A24 2.10568 -0.00127 -0.00160 -0.00540 -0.00682 2.09886 A25 2.12942 0.00219 0.01134 0.00968 0.02096 2.15038 A26 2.14904 0.00106 0.01251 0.00201 0.01445 2.16349 A27 2.00398 -0.00323 -0.02405 -0.01078 -0.03489 1.96909 A28 2.13090 0.00041 0.01142 -0.00294 0.00838 2.13929 A29 2.12349 0.00200 0.02348 0.00330 0.02668 2.15018 A30 2.02864 -0.00241 -0.03496 -0.00006 -0.03512 1.99351 A31 1.68217 -0.00141 -0.02557 0.00323 -0.02363 1.65854 A32 1.84380 -0.00174 0.00424 -0.01125 -0.00526 1.83854 A33 2.03304 0.00478 0.05224 0.02438 0.07538 2.10843 A34 2.11038 -0.00200 0.03875 -0.01301 0.02552 2.13590 D1 0.74097 0.00158 0.02617 0.01801 0.04325 0.78422 D2 -3.10841 0.00033 0.01809 0.00067 0.01853 -3.08987 D3 -1.06238 0.00156 0.01864 0.01449 0.03296 -1.02942 D4 -2.48312 0.00132 0.00316 0.02503 0.02749 -2.45562 D5 -0.04930 0.00007 -0.00492 0.00770 0.00278 -0.04653 D6 1.99672 0.00130 -0.00438 0.02151 0.01720 2.01393 D7 -0.03645 0.00200 0.00085 0.03504 0.03567 -0.00078 D8 3.03284 0.00019 -0.02010 0.01473 -0.00614 3.02670 D9 -3.09323 0.00228 0.02493 0.02767 0.05256 -3.04067 D10 -0.02394 0.00048 0.00398 0.00736 0.01075 -0.01319 D11 -0.72479 -0.00331 -0.03767 -0.03734 -0.07487 -0.79966 D12 2.35972 -0.00199 0.00597 -0.02007 -0.01577 2.34395 D13 3.09609 -0.00046 -0.02716 -0.01032 -0.03650 3.05959 D14 -0.10258 0.00086 0.01648 0.00696 0.02261 -0.07998 D15 1.09171 0.00017 -0.04254 -0.01694 -0.05865 1.03306 D16 -2.10696 0.00148 0.00110 0.00033 0.00046 -2.10650 D17 0.92275 -0.00123 -0.00458 -0.01401 -0.01684 0.90591 D18 3.01405 0.00287 0.04323 0.01026 0.05368 3.06773 D19 -1.11615 -0.00064 -0.00655 -0.00323 -0.00674 -1.12289 D20 0.97514 0.00346 0.04127 0.02104 0.06378 1.03892 D21 3.08927 -0.00190 -0.01378 -0.01659 -0.02876 3.06051 D22 -1.10262 0.00220 0.03403 0.00768 0.04176 -1.06086 D23 0.06396 -0.00061 0.01529 -0.00357 0.01173 0.07569 D24 -3.07684 0.00046 0.04444 0.00576 0.04870 -3.02815 D25 -3.02068 -0.00193 -0.02437 -0.02145 -0.04729 -3.06797 D26 0.12171 -0.00086 0.00477 -0.01212 -0.01032 0.11138 D27 0.74867 -0.01325 -0.33721 -0.19068 -0.52741 0.22126 D28 -2.41250 -0.01334 -0.36028 -0.17149 -0.53128 -2.94378 D29 -2.45480 -0.01182 -0.29076 -0.17208 -0.46332 -2.91812 D30 0.66722 -0.01190 -0.31383 -0.15289 -0.46719 0.20002 D31 0.62114 0.00391 0.01667 0.05273 0.06838 0.68953 D32 -3.01072 -0.00128 0.02161 -0.03610 -0.01542 -3.02614 D33 -1.17573 -0.00276 -0.00445 -0.01656 -0.02283 -1.19857 D34 -2.52122 0.00286 -0.01112 0.04361 0.03174 -2.48948 D35 0.13010 -0.00233 -0.00619 -0.04522 -0.05206 0.07804 D36 1.96508 -0.00380 -0.03225 -0.02568 -0.05948 1.90561 D37 -0.01416 -0.00059 -0.01611 -0.00006 -0.01685 -0.03101 D38 3.08357 0.00007 -0.02319 0.02640 0.00252 3.08609 D39 3.12829 0.00055 0.01373 0.00998 0.02439 -3.13051 D40 -0.05717 0.00122 0.00664 0.03644 0.04377 -0.01341 D41 -0.65443 -0.00540 -0.02600 -0.07625 -0.10199 -0.75642 D42 2.55795 -0.00373 -0.00588 -0.05671 -0.06265 2.49530 D43 2.99092 -0.00034 -0.03415 0.01348 -0.02130 2.96962 D44 -0.07989 0.00133 -0.01403 0.03303 0.01803 -0.06185 D45 1.15751 0.00030 0.01894 -0.01770 0.00122 1.15873 D46 -1.91329 0.00197 0.03907 0.00185 0.04055 -1.87274 D47 0.98533 -0.00050 -0.01911 -0.00070 -0.01847 0.96687 D48 -1.08180 -0.00017 -0.04130 0.00400 -0.03959 -1.12139 D49 3.07285 -0.00005 -0.01913 0.00221 -0.01851 3.05433 D50 0.08568 0.00243 0.02822 0.01394 0.04318 0.12886 D51 -1.85215 0.00378 0.02078 0.01754 0.04017 -1.81197 Item Value Threshold Converged? Maximum Force 0.028286 0.000450 NO RMS Force 0.007050 0.000300 NO Maximum Displacement 0.620405 0.001800 NO RMS Displacement 0.121880 0.001200 NO Predicted change in Energy=-3.784649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773339 0.908197 0.072410 2 6 0 0.674080 1.087463 0.034995 3 6 0 1.171341 2.149020 0.941734 4 6 0 0.388123 3.423176 0.887319 5 6 0 -0.814978 3.306026 -0.017369 6 6 0 -1.542261 2.027867 0.045826 7 1 0 -1.191381 -0.095736 0.026669 8 1 0 1.286711 0.178705 0.006242 9 1 0 -1.384754 4.225348 -0.205619 10 1 0 -2.620423 2.009984 -0.034172 11 6 0 0.729375 4.544949 1.521240 12 6 0 2.219015 1.967176 1.721335 13 1 0 2.889631 1.128769 1.607567 14 1 0 2.493366 2.649757 2.511636 15 1 0 1.602460 4.623750 2.162731 16 1 0 0.184193 5.477099 1.437382 17 16 0 0.862810 2.083064 -1.714575 18 8 0 -0.207410 3.195273 -1.357551 19 8 0 2.276316 2.414741 -1.818376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458958 0.000000 3 C 2.465187 1.482008 0.000000 4 C 2.887593 2.502755 1.496618 0.000000 5 C 2.399871 2.672463 2.490784 1.509846 0.000000 6 C 1.358532 2.407622 2.860239 2.526140 1.471946 7 H 1.088454 2.209066 3.385075 3.951999 3.422807 8 H 2.186400 1.096351 2.184170 3.479993 3.767996 9 H 3.384467 3.760720 3.487288 2.231835 1.097832 10 H 2.153373 3.421926 3.917805 3.449291 2.222530 11 C 4.193236 3.763800 2.504324 1.332923 2.507444 12 C 3.576950 2.450400 1.318509 2.483482 3.744425 13 H 3.977777 2.717234 2.106364 3.469957 4.594017 14 H 4.433307 3.447363 2.112600 2.769229 4.215648 15 H 4.880491 4.230186 2.793024 2.131353 3.511870 16 H 4.863629 4.634176 3.506599 2.136061 2.797892 17 S 2.692696 2.021839 2.674980 2.964975 2.681626 18 O 2.756044 2.675644 2.877900 2.333676 1.475633 19 O 3.891676 2.786361 2.984926 3.450072 3.687019 6 7 8 9 10 6 C 0.000000 7 H 2.152481 0.000000 8 H 3.379948 2.493326 0.000000 9 H 2.217420 4.331641 4.853548 0.000000 10 H 1.081274 2.545569 4.315196 2.542461 0.000000 11 C 3.697686 5.240134 4.655098 2.748405 4.479565 12 C 4.118034 4.331085 2.647520 4.669008 5.148183 13 H 4.784254 4.544592 2.456872 5.580933 5.816575 14 H 4.770036 5.223998 3.720096 4.990568 5.748154 15 H 4.594471 5.885733 4.950613 3.832917 5.430552 16 H 4.100521 5.910906 5.597918 2.593825 4.695980 17 S 2.981011 3.463929 2.601439 3.452227 3.868076 18 O 2.261444 3.703377 3.632081 1.942715 2.996477 19 O 4.266901 4.661717 3.050967 4.391209 5.227357 11 12 13 14 15 11 C 0.000000 12 C 2.983954 0.000000 13 H 4.042827 1.079628 0.000000 14 H 2.772057 1.079704 1.813221 0.000000 15 H 1.086277 2.762671 3.765621 2.193649 0.000000 16 H 1.083125 4.067024 5.124093 3.805281 1.807157 17 S 4.068068 3.695700 4.006908 4.565162 4.694216 18 O 3.314609 4.107955 4.759625 4.749988 4.208154 19 O 4.252511 3.568354 3.710386 4.341814 4.602501 16 17 18 19 16 H 0.000000 17 S 4.681327 0.000000 18 O 3.629288 1.584249 0.000000 19 O 4.935076 1.455603 2.643952 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 -0.596101 1.017441 1.641161 2 6 0 -0.377412 -0.376341 1.269536 3 6 0 0.945659 -0.632986 0.653125 4 6 0 1.338507 0.357007 -0.398279 5 6 0 0.329395 1.472841 -0.525738 6 6 0 -0.241655 1.967812 0.737406 7 1 0 -1.111624 1.250660 2.570987 8 1 0 -0.711708 -1.139028 1.982656 9 1 0 0.478409 2.184048 -1.348668 10 1 0 -0.452695 3.020671 0.864297 11 6 0 2.422811 0.250217 -1.166110 12 6 0 1.697315 -1.654702 1.013092 13 1 0 1.323384 -2.466491 1.618707 14 1 0 2.728731 -1.764409 0.713251 15 1 0 3.138987 -0.561400 -1.074641 16 1 0 2.674028 0.944866 -1.958266 17 16 0 -1.506420 -0.478115 -0.404626 18 8 0 -0.847246 0.786985 -1.093724 19 8 0 -1.287241 -1.815336 -0.936209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3339822 1.1443861 0.9929966 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 353.9352072225 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.000427 0.018694 -0.020457 Ang= 3.18 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) = -0.159818169314E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9995 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 -0.013505377 0.002615450 -0.000987166 2 6 0.006171631 0.007639303 -0.028475534 3 6 -0.019578399 0.011867808 -0.004771258 4 6 -0.002111899 -0.009380175 0.012823197 5 6 0.011377603 0.012083566 -0.013857657 6 6 -0.006877866 -0.021541452 0.012311221 7 1 0.001279581 0.000768539 0.001772009 8 1 -0.000512396 -0.000513083 0.000068779 9 1 -0.008147024 0.005029825 0.010074731 10 1 -0.000476005 0.001451206 0.002501083 11 6 -0.000182618 0.002736761 0.000183422 12 6 0.020949253 -0.002285590 0.015060673 13 1 -0.000423663 -0.003014104 0.004993797 14 1 0.004574043 0.001773776 -0.001644288 15 1 -0.001108115 -0.000000598 -0.001490608 16 1 -0.000316562 -0.001531929 0.000509551 17 16 0.022849094 -0.029551763 0.004346316 18 8 -0.007948165 0.022127660 -0.016463704 19 8 -0.006013115 -0.000275201 0.003045438 ------------------------------------------------------------------- Cartesian Forces: Max 0.029551763 RMS 0.010486947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031315674 RMS 0.005992156 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.00D-02 DEPred=-3.78D-02 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.4000D+00 3.3782D+00 Trust test= 7.93D-01 RLast= 1.13D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00239 0.00572 0.00726 Eigenvalues --- 0.00949 0.01228 0.01574 0.02168 0.02299 Eigenvalues --- 0.02697 0.03762 0.04769 0.05111 0.05691 Eigenvalues --- 0.07322 0.09542 0.09870 0.11482 0.11906 Eigenvalues --- 0.13279 0.14071 0.15677 0.15845 0.15933 Eigenvalues --- 0.15996 0.16002 0.16070 0.17725 0.19891 Eigenvalues --- 0.21044 0.24345 0.24991 0.26294 0.27209 Eigenvalues --- 0.33096 0.33626 0.33710 0.33729 0.33829 Eigenvalues --- 0.36573 0.37135 0.37228 0.37230 0.37735 Eigenvalues --- 0.40827 0.41963 0.44892 0.46239 0.49437 Eigenvalues --- 0.65075 RFO step: Lambda=-2.07666889D-02 EMin= 2.36901763D-03 Quartic linear search produced a step of 0.05368. Iteration 1 RMS(Cart)= 0.06427422 RMS(Int)= 0.01206273 Iteration 2 RMS(Cart)= 0.01442679 RMS(Int)= 0.00087977 Iteration 3 RMS(Cart)= 0.00043043 RMS(Int)= 0.00077549 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00077549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75703 0.01043 0.00238 0.01945 0.02172 2.77875 R2 2.56725 -0.00582 -0.00095 -0.01322 -0.01462 2.55264 R3 2.05688 -0.00127 -0.00024 -0.00288 -0.00312 2.05376 R4 2.80059 0.01330 0.00160 0.07254 0.07401 2.87460 R5 2.07180 0.00014 0.00039 0.00407 0.00445 2.07626 R6 3.82072 -0.01166 -0.00362 -0.04695 -0.05040 3.77033 R7 2.82820 -0.00260 0.00028 -0.02204 -0.02183 2.80636 R8 2.49162 0.03132 -0.00536 0.04615 0.04079 2.53241 R9 2.85320 0.00475 0.00202 0.01893 0.02101 2.87421 R10 2.51886 0.00022 0.00057 0.02182 0.02239 2.54125 R11 2.78158 0.01779 0.00308 0.03134 0.03413 2.81570 R12 2.07460 0.00671 0.00111 0.01621 0.01733 2.09193 R13 2.78854 0.01904 -0.02037 0.19147 0.17126 2.95980 R14 2.04331 0.00027 -0.00040 0.00328 0.00287 2.04618 R15 2.05277 -0.00177 0.00012 -0.00800 -0.00788 2.04489 R16 2.04681 -0.00120 0.00025 -0.00623 -0.00598 2.04083 R17 2.04020 0.00155 0.00006 -0.00164 -0.00158 2.03862 R18 2.04034 0.00108 0.00037 -0.00398 -0.00362 2.03673 R19 2.99380 0.02546 0.00418 0.07123 0.07592 3.06971 R20 2.75069 -0.00612 0.00312 0.00765 0.01078 2.76147 A1 2.04851 0.00179 -0.00135 0.00368 0.00187 2.05038 A2 2.08666 -0.00163 0.00037 -0.00113 -0.00089 2.08577 A3 2.14358 0.00003 0.00090 0.00111 0.00187 2.14545 A4 1.98800 -0.00417 -0.00079 -0.02760 -0.02969 1.95831 A5 2.04114 -0.00012 -0.00118 -0.00984 -0.01165 2.02949 A6 1.74701 0.00634 0.00081 0.04997 0.05124 1.79825 A7 2.00676 0.00016 0.00071 -0.00519 -0.00489 2.00187 A8 1.71671 0.00404 0.00032 0.03195 0.03256 1.74927 A9 1.91061 -0.00463 0.00063 -0.02193 -0.02090 1.88971 A10 1.99543 -0.00230 0.00007 -0.01954 -0.01985 1.97558 A11 2.12890 0.00230 -0.00089 0.02594 0.02518 2.15408 A12 2.15885 0.00000 0.00090 -0.00638 -0.00535 2.15350 A13 1.95275 0.00423 -0.00207 0.01953 0.01731 1.97006 A14 2.17150 0.00118 0.00051 0.00850 0.00903 2.18053 A15 2.15828 -0.00541 0.00153 -0.02834 -0.02679 2.13149 A16 2.02124 -0.00652 -0.00067 -0.04831 -0.05121 1.97003 A17 2.03905 -0.00011 -0.00037 -0.01426 -0.01863 2.02042 A18 1.79459 0.00284 0.00371 0.01544 0.01992 1.81451 A19 2.06926 0.00068 -0.00120 -0.01348 -0.01947 2.04979 A20 1.74899 0.00416 0.00260 0.04384 0.04692 1.79592 A21 1.69190 0.00356 -0.00207 0.07365 0.07206 1.76396 A22 2.02290 -0.00064 -0.00066 -0.00213 -0.00325 2.01965 A23 2.15578 0.00167 0.00085 0.00493 0.00594 2.16172 A24 2.09886 -0.00105 -0.00037 -0.00320 -0.00337 2.09549 A25 2.15038 0.00034 0.00113 -0.00168 -0.00056 2.14982 A26 2.16349 -0.00073 0.00078 -0.00832 -0.00754 2.15594 A27 1.96909 0.00040 -0.00187 0.01004 0.00817 1.97726 A28 2.13929 0.00206 0.00045 0.00425 0.00465 2.14394 A29 2.15018 0.00120 0.00143 -0.00285 -0.00147 2.14870 A30 1.99351 -0.00325 -0.00189 -0.00104 -0.00297 1.99054 A31 1.65854 0.00469 -0.00127 0.02149 0.02050 1.67904 A32 1.83854 -0.00379 -0.00028 -0.01963 -0.01982 1.81872 A33 2.10843 -0.00159 0.00405 -0.02558 -0.02177 2.08666 A34 2.13590 -0.01200 0.00137 -0.06120 -0.06001 2.07589 D1 0.78422 0.00277 0.00232 0.01347 0.01557 0.79979 D2 -3.08987 -0.00233 0.00099 -0.04182 -0.04045 -3.13033 D3 -1.02942 -0.00376 0.00177 -0.03964 -0.03716 -1.06658 D4 -2.45562 0.00485 0.00148 0.05392 0.05498 -2.40064 D5 -0.04653 -0.00025 0.00015 -0.00137 -0.00104 -0.04756 D6 2.01393 -0.00168 0.00092 0.00081 0.00226 2.01618 D7 -0.00078 0.00209 0.00191 0.03849 0.04057 0.03979 D8 3.02670 0.00180 -0.00033 0.03418 0.03368 3.06038 D9 -3.04067 0.00003 0.00282 -0.00326 -0.00013 -3.04080 D10 -0.01319 -0.00025 0.00058 -0.00757 -0.00702 -0.02021 D11 -0.79966 -0.00353 -0.00402 -0.02154 -0.02546 -0.82512 D12 2.34395 -0.00404 -0.00085 -0.03258 -0.03336 2.31059 D13 3.05959 0.00154 -0.00196 0.03438 0.03232 3.09191 D14 -0.07998 0.00103 0.00121 0.02335 0.02442 -0.05556 D15 1.03306 0.00450 -0.00315 0.04321 0.03951 1.07258 D16 -2.10650 0.00399 0.00002 0.03217 0.03161 -2.07489 D17 0.90591 -0.00132 -0.00090 -0.00991 -0.00983 0.89608 D18 3.06773 -0.00230 0.00288 -0.03478 -0.03118 3.03655 D19 -1.12289 0.00035 -0.00036 -0.00226 -0.00285 -1.12574 D20 1.03892 -0.00063 0.00342 -0.02713 -0.02420 1.01472 D21 3.06051 -0.00009 -0.00154 -0.00398 -0.00521 3.05529 D22 -1.06086 -0.00107 0.00224 -0.02885 -0.02657 -1.08743 D23 0.07569 -0.00079 0.00063 -0.01832 -0.01801 0.05768 D24 -3.02815 -0.00063 0.00261 -0.00866 -0.00606 -3.03421 D25 -3.06797 -0.00027 -0.00254 -0.00702 -0.01007 -3.07804 D26 0.11138 -0.00011 -0.00055 0.00263 0.00188 0.11326 D27 0.22126 -0.00405 -0.02831 -0.23304 -0.26133 -0.04007 D28 -2.94378 -0.00359 -0.02852 -0.21335 -0.24184 3.09756 D29 -2.91812 -0.00461 -0.02487 -0.24512 -0.27002 3.09505 D30 0.20002 -0.00415 -0.02508 -0.22542 -0.25053 -0.05050 D31 0.68953 0.00439 0.00367 0.06231 0.06505 0.75457 D32 -3.02614 -0.00539 -0.00083 -0.06982 -0.06986 -3.09599 D33 -1.19857 0.00043 -0.00123 0.02080 0.01990 -1.17867 D34 -2.48948 0.00440 0.00170 0.05366 0.05435 -2.43513 D35 0.07804 -0.00538 -0.00279 -0.07846 -0.08055 -0.00251 D36 1.90561 0.00043 -0.00319 0.01216 0.00921 1.91481 D37 -0.03101 0.00051 -0.00090 0.02215 0.02118 -0.00983 D38 3.08609 0.00085 0.00014 0.02475 0.02482 3.11091 D39 -3.13051 0.00046 0.00131 0.03179 0.03316 -3.09735 D40 -0.01341 0.00081 0.00235 0.03439 0.03680 0.02339 D41 -0.75642 -0.00560 -0.00547 -0.07769 -0.08222 -0.83863 D42 2.49530 -0.00551 -0.00336 -0.07410 -0.07626 2.41904 D43 2.96962 0.00468 -0.00114 0.05738 0.05510 3.02472 D44 -0.06185 0.00477 0.00097 0.06097 0.06106 -0.00080 D45 1.15873 -0.00226 0.00007 -0.05190 -0.05261 1.10612 D46 -1.87274 -0.00217 0.00218 -0.04831 -0.04666 -1.91940 D47 0.96687 -0.00091 -0.00099 0.00081 -0.00039 0.96648 D48 -1.12139 0.00366 -0.00213 0.03179 0.03020 -1.09119 D49 3.05433 0.00091 -0.00099 0.01422 0.01230 3.06664 D50 0.12886 -0.00057 0.00232 -0.01033 -0.00784 0.12102 D51 -1.81197 0.00136 0.00216 0.00725 0.00954 -1.80243 Item Value Threshold Converged? Maximum Force 0.031316 0.000450 NO RMS Force 0.005992 0.000300 NO Maximum Displacement 0.331784 0.001800 NO RMS Displacement 0.073491 0.001200 NO Predicted change in Energy=-1.446561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781839 0.915855 0.053475 2 6 0 0.675242 1.093066 -0.034470 3 6 0 1.184082 2.156243 0.927144 4 6 0 0.387152 3.408790 0.889176 5 6 0 -0.809339 3.320211 -0.045647 6 6 0 -1.545002 2.030186 0.075831 7 1 0 -1.200767 -0.086891 0.041736 8 1 0 1.276308 0.173773 -0.062379 9 1 0 -1.411693 4.243655 -0.144992 10 1 0 -2.627703 2.020158 0.065710 11 6 0 0.695630 4.538151 1.550834 12 6 0 2.240325 1.978359 1.732476 13 1 0 2.787569 1.050055 1.783140 14 1 0 2.620747 2.748575 2.383380 15 1 0 1.564688 4.632147 2.188694 16 1 0 0.113935 5.445702 1.485280 17 16 0 0.908519 2.045981 -1.771779 18 8 0 -0.168568 3.224343 -1.471618 19 8 0 2.333591 2.366268 -1.816567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470450 0.000000 3 C 2.483285 1.521173 0.000000 4 C 2.877440 2.509721 1.485063 0.000000 5 C 2.406555 2.676617 2.504969 1.520964 0.000000 6 C 1.350797 2.412436 2.861559 2.509043 1.490007 7 H 1.086802 2.217546 3.391622 3.931848 3.430626 8 H 2.190908 1.098708 2.217623 3.487319 3.774954 9 H 3.392692 3.780705 3.499258 2.236593 1.107000 10 H 2.151011 3.432052 3.910280 3.419904 2.238076 11 C 4.188798 3.792390 2.510191 1.344770 2.509396 12 C 3.616827 2.520978 1.340094 2.488280 3.776604 13 H 3.968680 2.787020 2.127805 3.482069 4.629883 14 H 4.512750 3.517343 2.129669 2.767215 4.241749 15 H 4.886325 4.273017 2.804723 2.138209 3.514180 16 H 4.834459 4.644368 3.503893 2.139859 2.777388 17 S 2.732407 1.995171 2.715194 3.034758 2.748495 18 O 2.833925 2.705504 2.953736 2.432323 1.566260 19 O 3.912373 2.747187 2.982185 3.492352 3.731511 6 7 8 9 10 6 C 0.000000 7 H 2.145152 0.000000 8 H 3.380113 2.492927 0.000000 9 H 2.228448 4.339699 4.878127 0.000000 10 H 1.082794 2.544873 4.320515 2.543032 0.000000 11 C 3.672323 5.221563 4.689077 2.720913 4.426107 12 C 4.132295 4.354879 2.721648 4.689743 5.145634 13 H 4.758858 4.497994 2.541204 5.616990 5.763318 14 H 4.816050 5.303502 3.797218 4.988838 5.783461 15 H 4.572151 5.875925 5.002759 3.802086 5.376401 16 H 4.050230 5.867013 5.616013 2.535792 4.611519 17 S 3.071429 3.505291 2.561734 3.586027 3.985209 18 O 2.390645 3.784171 3.657814 2.084298 3.140189 19 O 4.328696 4.686466 3.000343 4.510643 5.317630 11 12 13 14 15 11 C 0.000000 12 C 2.995265 0.000000 13 H 4.073940 1.078792 0.000000 14 H 2.757134 1.077789 1.809168 0.000000 15 H 1.082109 2.776186 3.806744 2.168181 0.000000 16 H 1.079961 4.074937 5.153519 3.790144 1.805920 17 S 4.158845 3.749411 4.142480 4.548704 4.775370 18 O 3.407073 4.197793 4.905071 4.782013 4.287653 19 O 4.328900 3.571397 3.859585 4.227076 4.665569 16 17 18 19 16 H 0.000000 17 S 4.774715 0.000000 18 O 3.709109 1.624423 0.000000 19 O 5.031101 1.461308 2.667598 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 -0.462345 1.088163 1.645178 2 6 0 -0.426957 -0.326815 1.246672 3 6 0 0.906392 -0.716188 0.626562 4 6 0 1.376543 0.246592 -0.401750 5 6 0 0.458217 1.450094 -0.548696 6 6 0 0.005320 1.996447 0.761458 7 1 0 -0.906398 1.365041 2.597697 8 1 0 -0.822146 -1.047574 1.975706 9 1 0 0.739720 2.176962 -1.334741 10 1 0 -0.038252 3.067158 0.916775 11 6 0 2.460134 0.074725 -1.179374 12 6 0 1.591315 -1.813249 0.977550 13 1 0 1.262087 -2.484603 1.755164 14 1 0 2.516111 -2.105472 0.507457 15 1 0 3.102317 -0.793959 -1.116520 16 1 0 2.766170 0.777822 -1.939842 17 16 0 -1.595123 -0.368196 -0.370234 18 8 0 -0.857356 0.850357 -1.150989 19 8 0 -1.461315 -1.733215 -0.874455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3211219 1.1135459 0.9604334 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2620827313 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.002457 -0.009531 0.042947 Ang= 5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.226817886428E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9993 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 -0.003081775 0.000778417 -0.000377344 2 6 0.008230227 0.018240096 -0.007856704 3 6 -0.002440971 -0.007710919 -0.002695550 4 6 -0.000492866 0.008510379 0.000194888 5 6 0.019700287 0.000172481 -0.027881546 6 6 0.001483032 -0.001563461 -0.002710990 7 1 0.001534954 -0.000252213 0.001372715 8 1 -0.000515209 0.001625153 0.001387417 9 1 0.001602882 -0.003572904 0.000168790 10 1 0.000774733 0.002020826 0.002230063 11 6 -0.003960106 -0.010611444 -0.007013912 12 6 -0.005874070 -0.002799868 -0.005436088 13 1 0.001677606 0.000349034 -0.000290767 14 1 0.000733898 -0.000106691 0.001262600 15 1 -0.000490651 -0.000345313 0.000127181 16 1 -0.000383478 -0.000244702 0.000135903 17 16 0.010002853 -0.014449004 0.014793831 18 8 -0.019108983 0.009831175 0.031005653 19 8 -0.009392363 0.000128959 0.001583857 ------------------------------------------------------------------- Cartesian Forces: Max 0.031005653 RMS 0.008508190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033144053 RMS 0.004707099 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.70D-03 DEPred=-1.45D-02 R= 4.63D-01 Trust test= 4.63D-01 RLast= 6.33D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00239 0.00666 0.00927 Eigenvalues --- 0.01218 0.01508 0.01591 0.02162 0.02266 Eigenvalues --- 0.02599 0.03108 0.04988 0.05493 0.05727 Eigenvalues --- 0.07135 0.08982 0.11144 0.11716 0.12378 Eigenvalues --- 0.12960 0.14768 0.15796 0.15940 0.15991 Eigenvalues --- 0.15996 0.16035 0.16505 0.17287 0.18353 Eigenvalues --- 0.20906 0.24361 0.24824 0.26275 0.28161 Eigenvalues --- 0.33162 0.33632 0.33710 0.33728 0.34396 Eigenvalues --- 0.36766 0.37123 0.37227 0.37230 0.38007 Eigenvalues --- 0.40287 0.41920 0.44511 0.46778 0.49555 Eigenvalues --- 0.64284 RFO step: Lambda=-1.32034368D-02 EMin= 2.36736837D-03 Quartic linear search produced a step of -0.25727. Iteration 1 RMS(Cart)= 0.05035387 RMS(Int)= 0.00661566 Iteration 2 RMS(Cart)= 0.00663719 RMS(Int)= 0.00078090 Iteration 3 RMS(Cart)= 0.00002377 RMS(Int)= 0.00078060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77875 -0.00023 -0.00559 0.03839 0.03332 2.81206 R2 2.55264 -0.00236 0.00376 -0.02299 -0.01824 2.53440 R3 2.05376 -0.00037 0.00080 -0.00677 -0.00597 2.04779 R4 2.87460 -0.01530 -0.01904 -0.01429 -0.03373 2.84087 R5 2.07626 -0.00168 -0.00115 -0.00412 -0.00527 2.07099 R6 3.77033 -0.01989 0.01297 -0.17544 -0.16285 3.60747 R7 2.80636 -0.00113 0.00562 0.00355 0.00965 2.81601 R8 2.53241 -0.00507 -0.01049 0.08855 0.07805 2.61047 R9 2.87421 -0.00779 -0.00541 0.01456 0.00991 2.88411 R10 2.54125 -0.01384 -0.00576 -0.01610 -0.02186 2.51938 R11 2.81570 -0.00182 -0.00878 0.06085 0.05235 2.86805 R12 2.09193 -0.00387 -0.00446 0.02382 0.01937 2.11129 R13 2.95980 -0.03314 -0.04406 -0.22391 -0.26842 2.69138 R14 2.04618 -0.00081 -0.00074 -0.00581 -0.00655 2.03963 R15 2.04489 -0.00035 0.00203 0.00025 0.00228 2.04717 R16 2.04083 -0.00001 0.00154 0.00324 0.00478 2.04561 R17 2.03862 0.00054 0.00041 0.01003 0.01044 2.04906 R18 2.03673 0.00095 0.00093 0.01293 0.01386 2.05058 R19 3.06971 0.00761 -0.01953 0.10834 0.08738 3.15709 R20 2.76147 -0.00918 -0.00277 -0.02782 -0.03059 2.73088 A1 2.05038 -0.00177 -0.00048 -0.02276 -0.02341 2.02697 A2 2.08577 -0.00049 0.00023 -0.00400 -0.00370 2.08207 A3 2.14545 0.00230 -0.00048 0.02836 0.02801 2.17346 A4 1.95831 0.00126 0.00764 -0.02478 -0.01960 1.93870 A5 2.02949 -0.00019 0.00300 -0.02186 -0.01895 2.01054 A6 1.79825 -0.00077 -0.01318 0.05299 0.04075 1.83899 A7 2.00187 -0.00159 0.00126 -0.01795 -0.01649 1.98538 A8 1.74927 -0.00050 -0.00838 0.03492 0.02707 1.77634 A9 1.88971 0.00194 0.00538 -0.00287 0.00182 1.89153 A10 1.97558 0.00013 0.00511 -0.01338 -0.00919 1.96640 A11 2.15408 -0.00464 -0.00648 -0.01970 -0.02577 2.12831 A12 2.15350 0.00451 0.00138 0.03315 0.03492 2.18843 A13 1.97006 0.00073 -0.00445 -0.02035 -0.02463 1.94543 A14 2.18053 0.00165 -0.00232 0.01954 0.01719 2.19772 A15 2.13149 -0.00237 0.00689 0.00060 0.00737 2.13886 A16 1.97003 -0.00160 0.01317 -0.05379 -0.04436 1.92567 A17 2.02042 0.00098 0.00479 -0.02469 -0.02290 1.99752 A18 1.81451 0.00103 -0.00512 0.06526 0.06127 1.87578 A19 2.04979 -0.00057 0.00501 -0.04635 -0.04269 2.00711 A20 1.79592 0.00205 -0.01207 0.07052 0.05918 1.85509 A21 1.76396 -0.00134 -0.01854 0.04100 0.02275 1.78671 A22 2.01965 -0.00013 0.00084 -0.02129 -0.02069 1.99896 A23 2.16172 0.00217 -0.00153 0.03386 0.03247 2.19419 A24 2.09549 -0.00194 0.00087 -0.01303 -0.01202 2.08347 A25 2.14982 -0.00006 0.00014 0.01606 0.01605 2.16587 A26 2.15594 -0.00024 0.00194 0.00763 0.00942 2.16537 A27 1.97726 0.00031 -0.00210 -0.02313 -0.02538 1.95188 A28 2.14394 0.00063 -0.00120 0.02204 0.02083 2.16476 A29 2.14870 0.00070 0.00038 0.02902 0.02938 2.17808 A30 1.99054 -0.00133 0.00076 -0.05109 -0.05034 1.94020 A31 1.67904 0.00043 -0.00527 0.00141 -0.00495 1.67409 A32 1.81872 -0.00034 0.00510 -0.03108 -0.02553 1.79319 A33 2.08666 -0.00227 0.00560 0.01028 0.01597 2.10263 A34 2.07589 -0.00037 0.01544 -0.02867 -0.01372 2.06217 D1 0.79979 0.00090 -0.00401 0.05720 0.05240 0.85218 D2 -3.13033 -0.00037 0.01041 -0.02110 -0.01114 -3.14147 D3 -1.06658 0.00140 0.00956 0.00011 0.00871 -1.05787 D4 -2.40064 0.00162 -0.01415 0.08771 0.07310 -2.32754 D5 -0.04756 0.00035 0.00027 0.00941 0.00956 -0.03800 D6 2.01618 0.00211 -0.00058 0.03062 0.02942 2.04560 D7 0.03979 0.00098 -0.01044 0.04584 0.03538 0.07517 D8 3.06038 0.00179 -0.00866 0.04024 0.03191 3.09228 D9 -3.04080 0.00034 0.00003 0.01545 0.01475 -3.02606 D10 -0.02021 0.00116 0.00181 0.00986 0.01127 -0.00894 D11 -0.82512 -0.00106 0.00655 -0.07785 -0.07059 -0.89571 D12 2.31059 -0.00054 0.00858 -0.06293 -0.05447 2.25612 D13 3.09191 -0.00045 -0.00831 0.00091 -0.00690 3.08501 D14 -0.05556 0.00007 -0.00628 0.01583 0.00922 -0.04634 D15 1.07258 -0.00176 -0.01017 -0.00900 -0.01798 1.05460 D16 -2.07489 -0.00124 -0.00813 0.00592 -0.00187 -2.07676 D17 0.89608 0.00108 0.00253 -0.01136 -0.00950 0.88658 D18 3.03655 -0.00129 0.00802 -0.00887 -0.00141 3.03513 D19 -1.12574 0.00015 0.00073 -0.01336 -0.01220 -1.13794 D20 1.01472 -0.00222 0.00623 -0.01086 -0.00411 1.01061 D21 3.05529 0.00141 0.00134 -0.00904 -0.00773 3.04756 D22 -1.08743 -0.00097 0.00683 -0.00654 0.00036 -1.08707 D23 0.05768 -0.00056 0.00463 -0.01061 -0.00628 0.05140 D24 -3.03421 -0.00068 0.00156 -0.00555 -0.00469 -3.03890 D25 -3.07804 -0.00105 0.00259 -0.02532 -0.02281 -3.10085 D26 0.11326 -0.00117 -0.00048 -0.02026 -0.02123 0.09203 D27 -0.04007 0.00087 0.06723 -0.01139 0.05605 0.01598 D28 3.09756 0.00016 0.06222 -0.02213 0.04030 3.13786 D29 3.09505 0.00143 0.06947 0.00486 0.07411 -3.11402 D30 -0.05050 0.00071 0.06445 -0.00588 0.05836 0.00785 D31 0.75457 0.00125 -0.01673 0.09961 0.08120 0.83577 D32 -3.09599 -0.00047 0.01797 -0.07276 -0.05507 3.13212 D33 -1.17867 -0.00102 -0.00512 0.00470 -0.00113 -1.17979 D34 -2.43513 0.00149 -0.01398 0.09536 0.08004 -2.35509 D35 -0.00251 -0.00023 0.02072 -0.07701 -0.05623 -0.05874 D36 1.91481 -0.00078 -0.00237 0.00045 -0.00228 1.91253 D37 -0.00983 -0.00029 -0.00545 -0.00029 -0.00556 -0.01540 D38 3.11091 0.00044 -0.00638 0.03463 0.02842 3.13933 D39 -3.09735 -0.00051 -0.00853 0.00569 -0.00301 -3.10036 D40 0.02339 0.00022 -0.00947 0.04061 0.03097 0.05436 D41 -0.83863 -0.00016 0.02115 -0.12270 -0.10015 -0.93879 D42 2.41904 -0.00124 0.01962 -0.12086 -0.10030 2.31874 D43 3.02472 0.00093 -0.01418 0.04347 0.02833 3.05305 D44 -0.00080 -0.00015 -0.01571 0.04532 0.02819 0.02740 D45 1.10612 0.00149 0.01354 -0.03079 -0.01638 1.08973 D46 -1.91940 0.00041 0.01200 -0.02895 -0.01653 -1.93592 D47 0.96648 -0.00101 0.00010 -0.01590 -0.01469 0.95178 D48 -1.09119 -0.00048 -0.00777 -0.01052 -0.01882 -1.11001 D49 3.06664 -0.00009 -0.00317 -0.00217 -0.00507 3.06157 D50 0.12102 -0.00019 0.00202 0.02177 0.02384 0.14486 D51 -1.80243 0.00067 -0.00246 0.05465 0.05258 -1.74985 Item Value Threshold Converged? Maximum Force 0.033144 0.000450 NO RMS Force 0.004707 0.000300 NO Maximum Displacement 0.207293 0.001800 NO RMS Displacement 0.051968 0.001200 NO Predicted change in Energy=-9.047332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782341 0.924939 0.063612 2 6 0 0.684394 1.135158 -0.073780 3 6 0 1.176954 2.165097 0.904275 4 6 0 0.387342 3.427900 0.854803 5 6 0 -0.771541 3.323619 -0.132832 6 6 0 -1.538180 2.032539 0.088121 7 1 0 -1.172011 -0.085553 0.100268 8 1 0 1.287154 0.220073 -0.092238 9 1 0 -1.403773 4.242132 -0.202534 10 1 0 -2.615993 2.058869 0.138809 11 6 0 0.660761 4.548037 1.524099 12 6 0 2.257364 1.929084 1.732088 13 1 0 2.832031 1.009575 1.732569 14 1 0 2.653237 2.638881 2.451090 15 1 0 1.497743 4.661165 2.202502 16 1 0 0.066301 5.450702 1.464079 17 16 0 0.911986 2.039440 -1.739532 18 8 0 -0.212928 3.237780 -1.440111 19 8 0 2.324375 2.345192 -1.745862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488080 0.000000 3 C 2.466484 1.503323 0.000000 4 C 2.873839 2.491419 1.490170 0.000000 5 C 2.406734 2.629181 2.492869 1.526206 0.000000 6 C 1.341145 2.402361 2.838244 2.498492 1.517709 7 H 1.083642 2.228602 3.351043 3.917302 3.440518 8 H 2.191788 1.095920 2.188218 3.463625 3.724496 9 H 3.385377 3.745705 3.492743 2.233613 1.117248 10 H 2.157251 3.433802 3.870875 3.377413 2.252862 11 C 4.164421 3.768490 2.515759 1.333200 2.509205 12 C 3.609976 2.523036 1.381399 2.552070 3.820591 13 H 3.981993 2.809095 2.181876 3.548982 4.671215 14 H 4.521155 3.537300 2.190096 2.881833 4.344493 15 H 4.871655 4.275012 2.831723 2.137809 3.520293 16 H 4.812902 4.622874 3.513137 2.136823 2.788653 17 S 2.713704 1.908993 2.660022 2.988921 2.657981 18 O 2.816850 2.663281 2.928919 2.379726 1.424217 19 O 3.865618 2.636205 2.893482 3.418745 3.625449 6 7 8 9 10 6 C 0.000000 7 H 2.149545 0.000000 8 H 3.361558 2.485550 0.000000 9 H 2.232677 4.344452 4.840477 0.000000 10 H 1.079326 2.585559 4.320777 2.520443 0.000000 11 C 3.636633 5.182326 4.662208 2.708715 4.341901 12 C 4.137569 4.299094 2.681453 4.743087 5.128840 13 H 4.780105 4.460501 2.517911 5.668870 5.772527 14 H 4.849664 5.251802 3.766342 5.106022 5.783411 15 H 4.538403 5.837663 5.003347 3.791910 5.287117 16 H 4.018886 5.834682 5.592145 2.529694 4.522784 17 S 3.056743 3.499072 2.482827 3.546401 3.996897 18 O 2.354653 3.786443 3.629540 1.989580 3.107658 19 O 4.287258 4.641275 2.885556 4.458625 5.295395 11 12 13 14 15 11 C 0.000000 12 C 3.074299 0.000000 13 H 4.156753 1.084315 0.000000 14 H 2.911040 1.085122 1.789659 0.000000 15 H 1.083314 2.874471 3.916028 2.342349 0.000000 16 H 1.082492 4.156246 5.238794 3.946235 1.793785 17 S 4.124010 3.724831 4.099108 4.577401 4.770345 18 O 3.356582 4.228223 4.929764 4.869807 4.268612 19 O 4.279344 3.503395 3.760462 4.220049 4.651520 16 17 18 19 16 H 0.000000 17 S 4.755524 0.000000 18 O 3.661872 1.670660 0.000000 19 O 5.004679 1.445118 2.707048 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 -0.488552 0.970859 1.702254 2 6 0 -0.466917 -0.413430 1.156673 3 6 0 0.879492 -0.744672 0.575777 4 6 0 1.356496 0.283876 -0.391261 5 6 0 0.380538 1.453120 -0.489658 6 6 0 -0.011422 1.930964 0.896515 7 1 0 -0.910200 1.146979 2.684840 8 1 0 -0.860298 -1.185534 1.827604 9 1 0 0.695055 2.259809 -1.195756 10 1 0 0.006265 2.987382 1.116999 11 6 0 2.456543 0.202821 -1.140093 12 6 0 1.560554 -1.896286 0.919584 13 1 0 1.181251 -2.642895 1.608383 14 1 0 2.530946 -2.182328 0.527143 15 1 0 3.146506 -0.632045 -1.117334 16 1 0 2.774239 0.968832 -1.835856 17 16 0 -1.562522 -0.358598 -0.405665 18 8 0 -0.812100 0.964837 -1.095947 19 8 0 -1.383375 -1.678105 -0.967069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3213422 1.1426196 0.9784595 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 352.8112466945 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 -0.032536 0.007863 -0.004236 Ang= -3.87 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) = -0.264833807386E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9992 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 0.001152676 -0.002311125 -0.000832717 2 6 -0.000277568 0.003466447 -0.003607197 3 6 0.040377397 -0.005173555 0.035338320 4 6 0.005013973 -0.006042538 0.002152937 5 6 -0.009716659 0.005693059 0.014108201 6 6 -0.000286906 0.004640458 -0.004528813 7 1 0.001190965 -0.000390126 0.001932188 8 1 0.001011081 -0.003545696 0.001639814 9 1 0.000558471 -0.003169580 0.002989291 10 1 0.000369105 0.001029100 0.002339811 11 6 -0.001050277 -0.000013529 0.002541101 12 6 -0.037095150 0.009510254 -0.027985656 13 1 -0.004846467 0.002212624 -0.002432594 14 1 -0.004847519 -0.000312340 -0.004821994 15 1 -0.000001462 -0.001633701 -0.000870486 16 1 0.000002271 -0.000900270 -0.001476332 17 16 -0.004998648 -0.014872077 0.001258250 18 8 0.006345260 0.004508600 -0.015611448 19 8 0.007099457 0.007303996 -0.002132676 ------------------------------------------------------------------- Cartesian Forces: Max 0.040377397 RMS 0.010617239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059661862 RMS 0.006475783 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.80D-03 DEPred=-9.05D-03 R= 4.20D-01 Trust test= 4.20D-01 RLast= 4.79D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00238 0.00240 0.00679 0.00967 Eigenvalues --- 0.01256 0.01545 0.01641 0.02160 0.02286 Eigenvalues --- 0.02763 0.04428 0.05276 0.05538 0.06624 Eigenvalues --- 0.07012 0.08278 0.10610 0.11132 0.12300 Eigenvalues --- 0.13507 0.15021 0.15699 0.15878 0.15994 Eigenvalues --- 0.16001 0.16051 0.16449 0.17950 0.20025 Eigenvalues --- 0.20778 0.24295 0.24947 0.26290 0.27395 Eigenvalues --- 0.31499 0.33638 0.33706 0.33724 0.33799 Eigenvalues --- 0.35845 0.37115 0.37222 0.37230 0.37283 Eigenvalues --- 0.40322 0.41664 0.44847 0.47193 0.56003 Eigenvalues --- 0.68809 RFO step: Lambda=-6.74427905D-03 EMin= 2.37515667D-03 Quartic linear search produced a step of -0.33298. Iteration 1 RMS(Cart)= 0.03728827 RMS(Int)= 0.00091084 Iteration 2 RMS(Cart)= 0.00089110 RMS(Int)= 0.00033093 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00033093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81206 -0.00048 -0.01109 0.00479 -0.00647 2.80560 R2 2.53440 0.00441 0.00607 0.00134 0.00715 2.54155 R3 2.04779 0.00000 0.00199 -0.00155 0.00044 2.04823 R4 2.84087 0.00055 0.01123 -0.03299 -0.02167 2.81920 R5 2.07099 0.00349 0.00175 0.00246 0.00422 2.07521 R6 3.60747 0.00093 0.05423 -0.08175 -0.02748 3.58000 R7 2.81601 -0.00756 -0.00321 -0.01076 -0.01412 2.80190 R8 2.61047 -0.05966 -0.02599 -0.08578 -0.11177 2.49869 R9 2.88411 0.00000 -0.00330 -0.00961 -0.01310 2.87101 R10 2.51938 -0.00226 0.00728 -0.03127 -0.02399 2.49539 R11 2.86805 -0.00277 -0.01743 0.00195 -0.01553 2.85252 R12 2.11129 -0.00311 -0.00645 -0.00633 -0.01278 2.09852 R13 2.69138 0.01668 0.08938 -0.04866 0.04091 2.73229 R14 2.03963 -0.00023 0.00218 -0.00225 -0.00007 2.03956 R15 2.04717 -0.00072 -0.00076 -0.00190 -0.00266 2.04450 R16 2.04561 -0.00067 -0.00159 -0.00091 -0.00250 2.04312 R17 2.04906 -0.00445 -0.00348 -0.00381 -0.00728 2.04178 R18 2.05058 -0.00517 -0.00461 -0.00413 -0.00874 2.04184 R19 3.15709 0.00506 -0.02909 0.03743 0.00875 3.16584 R20 2.73088 0.00849 0.01019 -0.00410 0.00609 2.73696 A1 2.02697 -0.00046 0.00780 -0.00514 0.00281 2.02978 A2 2.08207 -0.00092 0.00123 -0.00905 -0.00812 2.07395 A3 2.17346 0.00144 -0.00933 0.01562 0.00599 2.17944 A4 1.93870 -0.00331 0.00653 -0.01424 -0.00681 1.93190 A5 2.01054 0.00060 0.00631 -0.00650 -0.00025 2.01029 A6 1.83899 0.00086 -0.01357 0.01584 0.00193 1.84092 A7 1.98538 0.00041 0.00549 -0.01510 -0.00966 1.97572 A8 1.77634 0.00262 -0.00901 0.01397 0.00474 1.78108 A9 1.89153 -0.00077 -0.00061 0.01296 0.01258 1.90411 A10 1.96640 0.00281 0.00306 -0.00351 -0.00013 1.96627 A11 2.12831 0.00103 0.00858 -0.00457 0.00387 2.13218 A12 2.18843 -0.00384 -0.01163 0.00805 -0.00372 2.18470 A13 1.94543 0.00140 0.00820 0.00782 0.01601 1.96144 A14 2.19772 -0.00157 -0.00572 0.00123 -0.00463 2.19309 A15 2.13886 0.00019 -0.00245 -0.00798 -0.01055 2.12831 A16 1.92567 -0.00210 0.01477 -0.02764 -0.01141 1.91426 A17 1.99752 0.00063 0.00763 -0.00766 0.00118 1.99870 A18 1.87578 0.00140 -0.02040 0.01939 -0.00166 1.87412 A19 2.00711 -0.00021 0.01421 -0.01998 -0.00497 2.00213 A20 1.85509 -0.00129 -0.01970 0.01119 -0.00877 1.84632 A21 1.78671 0.00192 -0.00757 0.03552 0.02777 1.81448 A22 1.99896 0.00081 0.00689 -0.00270 0.00416 2.00312 A23 2.19419 0.00054 -0.01081 0.01802 0.00661 2.20080 A24 2.08347 -0.00108 0.00400 -0.00966 -0.00628 2.07718 A25 2.16587 -0.00139 -0.00535 -0.00360 -0.00899 2.15688 A26 2.16537 -0.00068 -0.00314 -0.00280 -0.00598 2.15939 A27 1.95188 0.00209 0.00845 0.00655 0.01496 1.96685 A28 2.16476 -0.00211 -0.00694 0.00020 -0.00726 2.15750 A29 2.17808 -0.00354 -0.00978 -0.00561 -0.01591 2.16217 A30 1.94020 0.00565 0.01676 0.00440 0.02063 1.96083 A31 1.67409 0.00118 0.00165 0.00980 0.01175 1.68584 A32 1.79319 0.00475 0.00850 0.00967 0.01830 1.81149 A33 2.10263 -0.00544 -0.00532 -0.04393 -0.04928 2.05335 A34 2.06217 -0.00361 0.00457 -0.01819 -0.01339 2.04878 D1 0.85218 -0.00020 -0.01745 0.02263 0.00547 0.85765 D2 -3.14147 -0.00223 0.00371 -0.01882 -0.01501 3.12671 D3 -1.05787 -0.00224 -0.00290 0.00459 0.00195 -1.05592 D4 -2.32754 0.00149 -0.02434 0.06233 0.03811 -2.28943 D5 -0.03800 -0.00054 -0.00318 0.02088 0.01763 -0.02037 D6 2.04560 -0.00056 -0.00980 0.04429 0.03458 2.08018 D7 0.07517 -0.00102 -0.01178 0.00261 -0.00924 0.06594 D8 3.09228 0.00145 -0.01062 0.05514 0.04467 3.13695 D9 -3.02606 -0.00274 -0.00491 -0.03878 -0.04374 -3.06979 D10 -0.00894 -0.00028 -0.00375 0.01375 0.01017 0.00122 D11 -0.89571 -0.00050 0.02351 -0.01875 0.00443 -0.89128 D12 2.25612 -0.00064 0.01814 -0.01582 0.00230 2.25842 D13 3.08501 0.00137 0.00230 0.01764 0.01967 3.10468 D14 -0.04634 0.00122 -0.00307 0.02057 0.01753 -0.02881 D15 1.05460 0.00054 0.00599 0.00082 0.00639 1.06099 D16 -2.07676 0.00040 0.00062 0.00375 0.00426 -2.07250 D17 0.88658 0.00064 0.00316 -0.00946 -0.00617 0.88042 D18 3.03513 -0.00345 0.00047 -0.05012 -0.04948 2.98565 D19 -1.13794 0.00289 0.00406 -0.00528 -0.00132 -1.13926 D20 1.01061 -0.00120 0.00137 -0.04594 -0.04464 0.96597 D21 3.04756 0.00143 0.00257 -0.00077 0.00175 3.04931 D22 -1.08707 -0.00265 -0.00012 -0.04143 -0.04157 -1.12864 D23 0.05140 0.00039 0.00209 -0.00597 -0.00374 0.04767 D24 -3.03890 -0.00006 0.00156 -0.02915 -0.02742 -3.06633 D25 -3.10085 0.00058 0.00760 -0.00911 -0.00147 -3.10232 D26 0.09203 0.00012 0.00707 -0.03229 -0.02516 0.06687 D27 0.01598 -0.00023 -0.01866 -0.01287 -0.03164 -0.01566 D28 3.13786 -0.00017 -0.01342 -0.08315 -0.09664 3.04122 D29 -3.11402 -0.00044 -0.02468 -0.00947 -0.03408 3.13508 D30 0.00785 -0.00038 -0.01943 -0.07975 -0.09907 -0.09122 D31 0.83577 0.00020 -0.02704 0.02407 -0.00220 0.83357 D32 3.13212 -0.00151 0.01834 -0.03704 -0.01867 3.11345 D33 -1.17979 0.00205 0.00037 0.01442 0.01498 -1.16482 D34 -2.35509 0.00058 -0.02665 0.04664 0.02065 -2.33445 D35 -0.05874 -0.00113 0.01872 -0.01448 0.00417 -0.05457 D36 1.91253 0.00242 0.00076 0.03698 0.03782 1.95035 D37 -0.01540 0.00038 0.00185 -0.01228 -0.01061 -0.02600 D38 3.13933 -0.00044 -0.00946 -0.02751 -0.03715 3.10218 D39 -3.10036 -0.00015 0.00100 -0.03834 -0.03716 -3.13752 D40 0.05436 -0.00097 -0.01031 -0.05357 -0.06370 -0.00934 D41 -0.93879 0.00099 0.03335 -0.01652 0.01621 -0.92258 D42 2.31874 -0.00142 0.03340 -0.06755 -0.03452 2.28422 D43 3.05305 0.00228 -0.00943 0.03857 0.02952 3.08258 D44 0.02740 -0.00013 -0.00939 -0.01246 -0.02121 0.00619 D45 1.08973 0.00086 0.00546 -0.00142 0.00383 1.09356 D46 -1.93592 -0.00155 0.00550 -0.05246 -0.04690 -1.98283 D47 0.95178 -0.00237 0.00489 -0.02403 -0.01942 0.93237 D48 -1.11001 0.00003 0.00627 -0.00736 -0.00099 -1.11099 D49 3.06157 -0.00008 0.00169 -0.00645 -0.00468 3.05689 D50 0.14486 -0.00044 -0.00794 0.01156 0.00356 0.14842 D51 -1.74985 -0.00524 -0.01751 0.00702 -0.01035 -1.76020 Item Value Threshold Converged? Maximum Force 0.059662 0.000450 NO RMS Force 0.006476 0.000300 NO Maximum Displacement 0.195212 0.001800 NO RMS Displacement 0.037379 0.001200 NO Predicted change in Energy=-5.249918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769305 0.934609 0.067540 2 6 0 0.695405 1.134697 -0.069559 3 6 0 1.180625 2.158612 0.900901 4 6 0 0.393413 3.413963 0.848092 5 6 0 -0.761047 3.331905 -0.136120 6 6 0 -1.524045 2.047717 0.081267 7 1 0 -1.153939 -0.075900 0.143134 8 1 0 1.295195 0.214829 -0.063955 9 1 0 -1.391998 4.244508 -0.183443 10 1 0 -2.599068 2.086000 0.169159 11 6 0 0.649277 4.512426 1.534858 12 6 0 2.211163 1.938797 1.699663 13 1 0 2.763954 1.010705 1.721258 14 1 0 2.641616 2.688539 2.347788 15 1 0 1.465674 4.601265 2.239216 16 1 0 0.074059 5.423556 1.445996 17 16 0 0.931810 2.018692 -1.728360 18 8 0 -0.192242 3.231932 -1.461634 19 8 0 2.332330 2.387778 -1.726375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484657 0.000000 3 C 2.448448 1.491855 0.000000 4 C 2.847521 2.475548 1.482700 0.000000 5 C 2.405946 2.636932 2.494418 1.519272 0.000000 6 C 1.344928 2.404643 2.828309 2.476145 1.509491 7 H 1.083875 2.220554 3.319253 3.882063 3.441727 8 H 2.190327 1.098151 2.173100 3.446665 3.734904 9 H 3.377302 3.747152 3.484989 2.222963 1.110487 10 H 2.164269 3.437370 3.850557 3.343558 2.241383 11 C 4.119002 3.739697 2.494930 1.320505 2.484916 12 C 3.543361 2.464598 1.322251 2.491084 3.760968 13 H 3.901857 2.738849 2.120756 3.486765 4.611231 14 H 4.462084 3.470696 2.123394 2.798168 4.261671 15 H 4.812035 4.235664 2.799803 2.120060 3.494536 16 H 4.770959 4.591000 3.490197 2.120834 2.752362 17 S 2.700793 1.894454 2.644712 2.979054 2.669368 18 O 2.819410 2.669117 2.935703 2.389762 1.445863 19 O 3.866520 2.644764 2.877764 3.382357 3.604064 6 7 8 9 10 6 C 0.000000 7 H 2.156514 0.000000 8 H 3.365810 2.475009 0.000000 9 H 2.216618 4.339268 4.844956 0.000000 10 H 1.079289 2.600554 4.326766 2.498100 0.000000 11 C 3.593194 5.122619 4.630632 2.681630 4.278367 12 C 4.072204 4.219680 2.630857 4.673880 5.049993 13 H 4.706580 4.361316 2.444924 5.599759 5.685707 14 H 4.785447 5.187376 3.707910 5.009812 5.707385 15 H 4.485061 5.756023 4.957265 3.763355 5.209014 16 H 3.976520 5.783549 5.558953 2.488885 4.462645 17 S 3.050707 3.498593 2.481172 3.569470 4.009016 18 O 2.357245 3.800249 3.642649 2.024474 3.124973 19 O 4.272568 4.660349 2.925919 4.438323 5.291768 11 12 13 14 15 11 C 0.000000 12 C 3.014998 0.000000 13 H 4.094954 1.080462 0.000000 14 H 2.820787 1.080495 1.795169 0.000000 15 H 1.081905 2.817020 3.853041 2.247920 0.000000 16 H 1.081170 4.095741 5.175379 3.858224 1.800542 17 S 4.116689 3.659846 4.033937 4.470696 4.764069 18 O 3.365528 4.176404 4.878908 4.778884 4.280193 19 O 4.240571 3.457456 3.737486 4.096941 4.623476 16 17 18 19 16 H 0.000000 17 S 4.733432 0.000000 18 O 3.650814 1.675288 0.000000 19 O 4.937578 1.448339 2.675098 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 -0.415233 1.011198 1.683271 2 6 0 -0.472621 -0.379281 1.166083 3 6 0 0.840733 -0.779102 0.582237 4 6 0 1.354203 0.207708 -0.398045 5 6 0 0.450514 1.422529 -0.523506 6 6 0 0.095336 1.935962 0.850829 7 1 0 -0.783740 1.212797 2.682444 8 1 0 -0.878962 -1.121677 1.865848 9 1 0 0.816629 2.198348 -1.228663 10 1 0 0.207019 2.988604 1.061397 11 6 0 2.448512 0.072956 -1.124725 12 6 0 1.447436 -1.904611 0.919117 13 1 0 1.052569 -2.603819 1.642019 14 1 0 2.351833 -2.265042 0.450475 15 1 0 3.108565 -0.781804 -1.059659 16 1 0 2.775811 0.797885 -1.857037 17 16 0 -1.580686 -0.302510 -0.368601 18 8 0 -0.793373 0.976703 -1.110453 19 8 0 -1.438130 -1.615364 -0.963393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3424196 1.1550435 0.9925332 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 354.2074398860 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.007424 -0.003454 0.022938 Ang= 2.79 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) = -0.301648884360E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004779220 -0.001068318 0.000457858 2 6 -0.003877449 -0.004450475 -0.009024753 3 6 -0.009186847 0.006286399 -0.000624155 4 6 -0.002007231 -0.010097367 -0.006166586 5 6 -0.004051611 0.001834723 0.000263733 6 6 -0.000597098 -0.002437738 -0.001529153 7 1 0.000100462 0.000116858 0.000711467 8 1 0.000380673 -0.003942182 0.000246593 9 1 0.000718461 -0.000906830 -0.000461171 10 1 0.000103218 -0.000308187 0.000764523 11 6 0.003444925 0.014923013 0.009871637 12 6 0.018316792 -0.000775043 0.009194360 13 1 0.000171138 -0.000740395 0.000603050 14 1 -0.001442350 -0.000217982 0.002502031 15 1 0.000858472 0.000352292 0.000386929 16 1 -0.000617364 0.000589171 0.000537524 17 16 -0.003439453 -0.010213689 -0.002166940 18 8 0.000475719 0.005514302 -0.003751138 19 8 0.005428762 0.005541448 -0.001815810 ------------------------------------------------------------------- Cartesian Forces: Max 0.018316792 RMS 0.005041656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021003180 RMS 0.003585794 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.68D-03 DEPred=-5.25D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 4.0363D+00 8.2234D-01 Trust test= 7.01D-01 RLast= 2.74D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00242 0.00272 0.00680 0.00970 Eigenvalues --- 0.01255 0.01630 0.01705 0.02013 0.02201 Eigenvalues --- 0.02752 0.03807 0.05335 0.05457 0.06532 Eigenvalues --- 0.06954 0.08089 0.10659 0.11305 0.12404 Eigenvalues --- 0.12530 0.15133 0.15618 0.15967 0.15994 Eigenvalues --- 0.16000 0.16053 0.16481 0.17951 0.19921 Eigenvalues --- 0.21015 0.24436 0.24990 0.26352 0.28283 Eigenvalues --- 0.33433 0.33508 0.33692 0.33728 0.34913 Eigenvalues --- 0.36971 0.37139 0.37229 0.37231 0.40104 Eigenvalues --- 0.41205 0.41676 0.47036 0.49405 0.66500 Eigenvalues --- 0.74352 RFO step: Lambda=-2.29122629D-03 EMin= 2.37895853D-03 Quartic linear search produced a step of -0.21374. Iteration 1 RMS(Cart)= 0.03593000 RMS(Int)= 0.00288594 Iteration 2 RMS(Cart)= 0.00238813 RMS(Int)= 0.00168556 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00168553 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80560 0.00379 0.00138 0.00468 0.00604 2.81163 R2 2.54155 -0.00013 -0.00153 0.00181 0.00030 2.54185 R3 2.04823 -0.00009 -0.00009 -0.00040 -0.00050 2.04773 R4 2.81920 0.01458 0.00463 0.01769 0.02234 2.84154 R5 2.07521 0.00351 -0.00090 0.00852 0.00762 2.08283 R6 3.58000 0.00329 0.00587 -0.02104 -0.01520 3.56480 R7 2.80190 0.00389 0.00302 -0.00318 -0.00014 2.80176 R8 2.49869 0.02100 0.02389 -0.00631 0.01758 2.51627 R9 2.87101 0.00622 0.00280 0.00496 0.00776 2.87877 R10 2.49539 0.01953 0.00513 0.01540 0.02052 2.51592 R11 2.85252 0.00341 0.00332 -0.00042 0.00294 2.85547 R12 2.09852 -0.00113 0.00273 -0.00812 -0.00539 2.09313 R13 2.73229 0.00471 -0.00874 -0.00223 -0.01097 2.72131 R14 2.03956 -0.00005 0.00001 -0.00083 -0.00082 2.03875 R15 2.04450 0.00093 0.00057 -0.00027 0.00030 2.04480 R16 2.04312 0.00078 0.00053 -0.00013 0.00040 2.04352 R17 2.04178 0.00074 0.00156 -0.00153 0.00002 2.04180 R18 2.04184 0.00077 0.00187 -0.00179 0.00008 2.04192 R19 3.16584 0.00476 -0.00187 0.02023 0.01833 3.18416 R20 2.73696 0.00666 -0.00130 0.01420 0.01290 2.74986 A1 2.02978 -0.00019 -0.00060 -0.00286 -0.00350 2.02628 A2 2.07395 0.00009 0.00174 -0.00382 -0.00205 2.07190 A3 2.17944 0.00010 -0.00128 0.00679 0.00554 2.18498 A4 1.93190 -0.00084 0.00145 -0.01100 -0.00964 1.92225 A5 2.01029 -0.00022 0.00005 -0.01230 -0.01227 1.99802 A6 1.84092 -0.00067 -0.00041 0.00188 0.00150 1.84243 A7 1.97572 -0.00006 0.00207 -0.00368 -0.00186 1.97386 A8 1.78108 0.00196 -0.00101 0.01708 0.01609 1.79718 A9 1.90411 0.00008 -0.00269 0.01312 0.01040 1.91452 A10 1.96627 -0.00181 0.00003 -0.00522 -0.00517 1.96110 A11 2.13218 0.00308 -0.00083 0.00702 0.00617 2.13835 A12 2.18470 -0.00127 0.00080 -0.00173 -0.00096 2.18374 A13 1.96144 -0.00039 -0.00342 0.00397 0.00047 1.96191 A14 2.19309 -0.00034 0.00099 -0.00086 0.00003 2.19312 A15 2.12831 0.00074 0.00225 -0.00232 -0.00017 2.12815 A16 1.91426 0.00056 0.00244 -0.00706 -0.00464 1.90961 A17 1.99870 -0.00125 -0.00025 -0.00241 -0.00267 1.99602 A18 1.87412 0.00257 0.00036 0.01229 0.01265 1.88677 A19 2.00213 0.00030 0.00106 -0.00571 -0.00468 1.99746 A20 1.84632 -0.00189 0.00187 -0.00115 0.00078 1.84711 A21 1.81448 -0.00023 -0.00594 0.00665 0.00070 1.81518 A22 2.00312 0.00140 -0.00089 0.00279 0.00182 2.00493 A23 2.20080 -0.00113 -0.00141 0.00415 0.00262 2.20342 A24 2.07718 -0.00025 0.00134 -0.00405 -0.00282 2.07437 A25 2.15688 0.00006 0.00192 -0.00380 -0.00186 2.15502 A26 2.15939 0.00024 0.00128 -0.00197 -0.00068 2.15870 A27 1.96685 -0.00030 -0.00320 0.00563 0.00245 1.96929 A28 2.15750 0.00042 0.00155 0.00478 -0.00354 2.15396 A29 2.16217 -0.00013 0.00340 -0.00004 -0.00651 2.15565 A30 1.96083 -0.00011 -0.00441 0.01239 -0.00206 1.95877 A31 1.68584 -0.00008 -0.00251 0.00367 0.00108 1.68692 A32 1.81149 0.00419 -0.00391 0.02376 0.01986 1.83136 A33 2.05335 -0.00314 0.01053 -0.04295 -0.03235 2.02100 A34 2.04878 -0.00025 0.00286 -0.00712 -0.00429 2.04450 D1 0.85765 0.00094 -0.00117 0.02322 0.02200 0.87965 D2 3.12671 -0.00012 0.00321 -0.00315 0.00012 3.12683 D3 -1.05592 -0.00062 -0.00042 0.00732 0.00690 -1.04902 D4 -2.28943 0.00091 -0.00814 0.04263 0.03443 -2.25500 D5 -0.02037 -0.00015 -0.00377 0.01626 0.01255 -0.00783 D6 2.08018 -0.00065 -0.00739 0.02673 0.01933 2.09951 D7 0.06594 -0.00078 0.00197 -0.01890 -0.01694 0.04900 D8 3.13695 -0.00037 -0.00955 0.02970 0.02017 -3.12606 D9 -3.06979 -0.00076 0.00935 -0.03958 -0.03025 -3.10004 D10 0.00122 -0.00034 -0.00217 0.00902 0.00686 0.00808 D11 -0.89128 -0.00035 -0.00095 -0.00878 -0.00967 -0.90095 D12 2.25842 -0.00045 -0.00049 -0.01805 -0.01849 2.23993 D13 3.10468 0.00076 -0.00420 0.02147 0.01729 3.12197 D14 -0.02881 0.00066 -0.00375 0.01221 0.00847 -0.02034 D15 1.06099 -0.00047 -0.00137 -0.00242 -0.00382 1.05717 D16 -2.07250 -0.00057 -0.00091 -0.01169 -0.01264 -2.08514 D17 0.88042 0.00043 0.00132 0.00911 0.01043 0.89085 D18 2.98565 -0.00178 0.01058 -0.02877 -0.01821 2.96743 D19 -1.13926 0.00079 0.00028 0.01352 0.01385 -1.12541 D20 0.96597 -0.00141 0.00954 -0.02436 -0.01480 0.95118 D21 3.04931 -0.00019 -0.00037 0.00295 0.00253 3.05184 D22 -1.12864 -0.00240 0.00888 -0.03493 -0.02612 -1.15475 D23 0.04767 -0.00001 0.00080 -0.00493 -0.00413 0.04354 D24 -3.06633 -0.00020 0.00586 -0.03692 -0.03103 -3.09735 D25 -3.10232 0.00012 0.00031 0.00471 0.00501 -3.09731 D26 0.06687 -0.00008 0.00538 -0.02727 -0.02189 0.04498 D27 -0.01566 -0.00044 0.00676 -0.13716 -0.12964 -0.14530 D28 3.04122 0.00243 0.02065 0.13356 0.15349 -3.08847 D29 3.13508 -0.00055 0.00728 -0.14761 -0.13960 2.99548 D30 -0.09122 0.00231 0.02118 0.12311 0.14353 0.05231 D31 0.83357 0.00004 0.00047 0.00913 0.00960 0.84317 D32 3.11345 -0.00010 0.00399 -0.00734 -0.00334 3.11011 D33 -1.16482 0.00060 -0.00320 0.00748 0.00426 -1.16055 D34 -2.33445 0.00021 -0.00441 0.03977 0.03536 -2.29909 D35 -0.05457 0.00007 -0.00089 0.02331 0.02242 -0.03215 D36 1.95035 0.00077 -0.00808 0.03813 0.03002 1.98037 D37 -0.02600 0.00039 0.00227 0.01639 0.01868 -0.00733 D38 3.10218 0.00059 0.00794 0.00286 0.01082 3.11300 D39 -3.13752 0.00019 0.00794 -0.01856 -0.01064 3.13503 D40 -0.00934 0.00040 0.01362 -0.03209 -0.01849 -0.02783 D41 -0.92258 -0.00145 -0.00346 0.00333 -0.00012 -0.92269 D42 2.28422 -0.00179 0.00738 -0.04191 -0.03450 2.24972 D43 3.08258 -0.00048 -0.00631 0.01806 0.01176 3.09433 D44 0.00619 -0.00082 0.00453 -0.02717 -0.02263 -0.01644 D45 1.09356 0.00082 -0.00082 0.01364 0.01281 1.10638 D46 -1.98283 0.00048 0.01003 -0.03159 -0.02157 -2.00440 D47 0.93237 0.00121 0.00415 0.00655 0.01070 0.94307 D48 -1.11099 0.00027 0.00021 0.00938 0.00957 -1.10142 D49 3.05689 0.00090 0.00100 0.01320 0.01419 3.07109 D50 0.14842 0.00004 -0.00076 -0.01381 -0.01458 0.13384 D51 -1.76020 -0.00385 0.00221 -0.03062 -0.02841 -1.78861 Item Value Threshold Converged? Maximum Force 0.021003 0.000450 NO RMS Force 0.003586 0.000300 NO Maximum Displacement 0.153436 0.001800 NO RMS Displacement 0.035783 0.001200 NO Predicted change in Energy=-1.578136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756417 0.935784 0.072450 2 6 0 0.707787 1.138199 -0.097363 3 6 0 1.204505 2.168810 0.878420 4 6 0 0.411034 3.420296 0.829786 5 6 0 -0.749940 3.334034 -0.152753 6 6 0 -1.510716 2.049440 0.080281 7 1 0 -1.132679 -0.074114 0.185376 8 1 0 1.301609 0.209738 -0.085219 9 1 0 -1.383817 4.241516 -0.191882 10 1 0 -2.581364 2.093839 0.205484 11 6 0 0.649160 4.518452 1.543849 12 6 0 2.242816 1.950902 1.683069 13 1 0 2.720207 0.987614 1.790772 14 1 0 2.583670 2.661039 2.422720 15 1 0 1.462305 4.604895 2.252497 16 1 0 0.063766 5.424202 1.464356 17 16 0 0.909738 2.000227 -1.763096 18 8 0 -0.204815 3.232217 -1.481752 19 8 0 2.306027 2.407540 -1.807570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487851 0.000000 3 C 2.452582 1.503676 0.000000 4 C 2.847683 2.481055 1.482626 0.000000 5 C 2.408810 2.636234 2.498184 1.523379 0.000000 6 C 1.345087 2.404927 2.832614 2.476717 1.511049 7 H 1.083613 2.221926 3.312619 3.874172 3.446200 8 H 2.188030 1.102185 2.185404 3.455147 3.738267 9 H 3.375110 3.743570 3.484404 2.222543 1.107634 10 H 2.165461 3.438528 3.845942 3.332219 2.240654 11 C 4.120215 3.758075 2.504400 1.331366 2.497756 12 C 3.552458 2.487316 1.331552 2.498526 3.773577 13 H 3.878432 2.763614 2.127196 3.489085 4.617889 14 H 4.433560 3.491246 2.128203 2.798974 4.266022 15 H 4.810167 4.255482 2.808747 2.128979 3.506329 16 H 4.770325 4.606903 3.498884 2.130473 2.765133 17 S 2.697841 1.886411 2.663253 2.998056 2.669602 18 O 2.827263 2.671009 2.947445 2.399552 1.440057 19 O 3.883182 2.662782 2.912883 3.401812 3.596629 6 7 8 9 10 6 C 0.000000 7 H 2.159499 0.000000 8 H 3.364679 2.465674 0.000000 9 H 2.212549 4.339361 4.845423 0.000000 10 H 1.078858 2.607511 4.325717 2.490890 0.000000 11 C 3.592090 5.109996 4.652372 2.687462 4.255144 12 C 4.082602 4.211619 2.654122 4.681326 5.047415 13 H 4.685506 4.306889 2.477267 5.600161 5.643007 14 H 4.756582 5.128159 3.733941 5.007495 5.649374 15 H 4.481933 5.735857 4.980777 3.769276 5.181401 16 H 3.972867 5.770507 5.578896 2.497472 4.435402 17 S 3.042870 3.502984 2.484892 3.571061 4.008973 18 O 2.354631 3.817338 3.654450 2.018042 3.129002 19 O 4.273142 4.685630 2.967437 4.425930 5.295034 11 12 13 14 15 11 C 0.000000 12 C 3.025133 0.000000 13 H 4.100857 1.080476 0.000000 14 H 2.822185 1.080536 1.793977 0.000000 15 H 1.082063 2.824380 3.857490 2.250558 0.000000 16 H 1.081383 4.106082 5.181365 3.860499 1.802316 17 S 4.164762 3.695346 4.114992 4.556290 4.818155 18 O 3.396753 4.201042 4.929849 4.831852 4.313716 19 O 4.293387 3.520948 3.890476 4.246964 4.693015 16 17 18 19 16 H 0.000000 17 S 4.780765 0.000000 18 O 3.681913 1.684987 0.000000 19 O 4.983321 1.455164 2.662814 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 -0.380913 0.970320 1.708803 2 6 0 -0.456786 -0.410463 1.159819 3 6 0 0.860208 -0.796286 0.545239 4 6 0 1.348044 0.214179 -0.423862 5 6 0 0.426636 1.423898 -0.514819 6 6 0 0.099774 1.912061 0.877346 7 1 0 -0.702702 1.143321 2.728969 8 1 0 -0.840433 -1.162991 1.867865 9 1 0 0.777167 2.214236 -1.207169 10 1 0 0.237363 2.956878 1.108350 11 6 0 2.457538 0.117592 -1.153404 12 6 0 1.492624 -1.925547 0.858052 13 1 0 1.181502 -2.579149 1.660196 14 1 0 2.461108 -2.196120 0.462595 15 1 0 3.132437 -0.726781 -1.104368 16 1 0 2.770500 0.863814 -1.870758 17 16 0 -1.604348 -0.299156 -0.333251 18 8 0 -0.823962 0.992118 -1.083445 19 8 0 -1.479804 -1.587272 -0.998644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3470429 1.1351033 0.9821328 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 353.4345019950 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.009628 -0.008859 -0.002608 Ang= -1.53 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) = -0.306037904496E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003650796 0.000815528 0.000369626 2 6 -0.000061151 -0.001550216 -0.003272218 3 6 -0.000685831 0.002518814 -0.001009353 4 6 0.000160212 0.000231414 -0.000104304 5 6 -0.002336921 0.001004065 0.002173550 6 6 0.000186914 -0.003321511 0.001453549 7 1 -0.000136667 0.000327331 0.000000962 8 1 0.000222430 -0.001370616 -0.000021295 9 1 0.000038778 0.000643391 -0.000444945 10 1 -0.000209869 -0.000617860 -0.000117739 11 6 0.000989157 0.002795702 0.001451639 12 6 -0.004950583 -0.005582849 0.014227364 13 1 0.004397728 0.001503381 -0.004613080 14 1 0.002997919 0.002146731 -0.002897567 15 1 0.000392834 0.000003950 -0.000165571 16 1 -0.000499449 -0.000305218 0.000385227 17 16 0.001478082 -0.006361414 -0.001500227 18 8 0.002358162 0.004253738 -0.004931075 19 8 -0.000690948 0.002865638 -0.000984543 ------------------------------------------------------------------- Cartesian Forces: Max 0.014227364 RMS 0.002960924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006281759 RMS 0.001657393 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.39D-04 DEPred=-1.58D-03 R= 2.78D-01 Trust test= 2.78D-01 RLast= 3.17D-01 DXMaxT set to 2.40D+00 ITU= 0 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00245 0.00559 0.00873 0.00976 Eigenvalues --- 0.01407 0.01629 0.01724 0.02189 0.02629 Eigenvalues --- 0.03371 0.03784 0.04517 0.05545 0.06604 Eigenvalues --- 0.06771 0.07865 0.09857 0.10876 0.11344 Eigenvalues --- 0.12355 0.14835 0.15660 0.15992 0.15997 Eigenvalues --- 0.16004 0.16076 0.16444 0.17737 0.18758 Eigenvalues --- 0.20325 0.24501 0.24909 0.26381 0.27854 Eigenvalues --- 0.30840 0.33522 0.33692 0.33727 0.33989 Eigenvalues --- 0.36767 0.37122 0.37228 0.37230 0.37725 Eigenvalues --- 0.40376 0.41583 0.45732 0.47633 0.62669 Eigenvalues --- 0.75471 RFO step: Lambda=-5.08015572D-03 EMin= 2.38598765D-03 Quartic linear search produced a step of -0.41118. Iteration 1 RMS(Cart)= 0.06071505 RMS(Int)= 0.00429510 Iteration 2 RMS(Cart)= 0.00403024 RMS(Int)= 0.00210779 Iteration 3 RMS(Cart)= 0.00001885 RMS(Int)= 0.00210772 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00210772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81163 0.00271 -0.00248 0.01327 0.01058 2.82222 R2 2.54185 -0.00139 -0.00012 0.00538 0.00528 2.54712 R3 2.04773 -0.00026 0.00020 -0.00085 -0.00065 2.04709 R4 2.84154 0.00533 -0.00919 0.07623 0.06698 2.90852 R5 2.08283 0.00127 -0.00313 0.02906 0.02593 2.10876 R6 3.56480 0.00217 0.00625 -0.03015 -0.02410 3.54070 R7 2.80176 0.00177 0.00006 -0.00849 -0.00843 2.79333 R8 2.51627 0.00628 -0.00723 -0.01757 -0.02480 2.49147 R9 2.87877 0.00260 -0.00319 0.01966 0.01653 2.89530 R10 2.51592 0.00311 -0.00844 0.06240 0.05396 2.56988 R11 2.85547 0.00324 -0.00121 -0.00346 -0.00445 2.85102 R12 2.09313 0.00052 0.00222 -0.02644 -0.02422 2.06890 R13 2.72131 0.00555 0.00451 0.05847 0.06317 2.78448 R14 2.03875 0.00017 0.00034 -0.00106 -0.00073 2.03802 R15 2.04480 0.00019 -0.00012 -0.00094 -0.00106 2.04374 R16 2.04352 -0.00001 -0.00017 -0.00117 -0.00134 2.04218 R17 2.04180 0.00014 -0.00001 -0.00611 -0.00612 2.03568 R18 2.04192 0.00037 -0.00003 -0.00730 -0.00733 2.03459 R19 3.18416 0.00266 -0.00754 0.05237 0.04486 3.22902 R20 2.74986 0.00017 -0.00530 0.04659 0.04129 2.79115 A1 2.02628 0.00029 0.00144 -0.00524 -0.00386 2.02242 A2 2.07190 0.00011 0.00084 -0.00971 -0.00918 2.06272 A3 2.18498 -0.00040 -0.00228 0.01465 0.01202 2.19701 A4 1.92225 -0.00094 0.00397 -0.03472 -0.03104 1.89122 A5 1.99802 0.00031 0.00504 -0.03347 -0.02899 1.96903 A6 1.84243 -0.00006 -0.00062 -0.00145 -0.00192 1.84051 A7 1.97386 -0.00007 0.00076 -0.00815 -0.00935 1.96451 A8 1.79718 0.00138 -0.00662 0.05596 0.04927 1.84645 A9 1.91452 -0.00049 -0.00428 0.03367 0.02934 1.94386 A10 1.96110 -0.00041 0.00213 -0.01488 -0.01285 1.94825 A11 2.13835 0.00085 -0.00254 0.02741 0.02492 2.16327 A12 2.18374 -0.00044 0.00040 -0.01253 -0.01209 2.17166 A13 1.96191 -0.00016 -0.00019 0.01301 0.01258 1.97450 A14 2.19312 -0.00026 -0.00001 -0.00522 -0.00553 2.18759 A15 2.12815 0.00043 0.00007 -0.00775 -0.00798 2.12016 A16 1.90961 -0.00041 0.00191 -0.01545 -0.01344 1.89617 A17 1.99602 -0.00049 0.00110 -0.00576 -0.00489 1.99113 A18 1.88677 0.00116 -0.00520 0.03079 0.02508 1.91185 A19 1.99746 0.00066 0.00192 -0.00784 -0.00626 1.99119 A20 1.84711 -0.00050 -0.00032 -0.01020 -0.00987 1.83724 A21 1.81518 -0.00036 -0.00029 0.01290 0.01254 1.82772 A22 2.00493 0.00053 -0.00075 0.01162 0.00998 2.01491 A23 2.20342 -0.00090 -0.00108 0.00232 -0.00052 2.20290 A24 2.07437 0.00036 0.00116 -0.01056 -0.01116 2.06321 A25 2.15502 -0.00009 0.00077 -0.01346 -0.01270 2.14232 A26 2.15870 -0.00011 0.00028 -0.00737 -0.00709 2.15161 A27 1.96929 0.00020 -0.00101 0.02091 0.01990 1.98919 A28 2.15396 0.00097 0.00146 0.00772 -0.00296 2.15100 A29 2.15565 0.00027 0.00268 -0.01033 -0.01979 2.13586 A30 1.95877 0.00020 0.00085 0.03890 0.02747 1.98624 A31 1.68692 0.00034 -0.00044 0.01190 0.01103 1.69796 A32 1.83136 0.00242 -0.00817 0.08276 0.07557 1.90692 A33 2.02100 -0.00249 0.01330 -0.13941 -0.12558 1.89541 A34 2.04450 -0.00095 0.00176 -0.02323 -0.02172 2.02278 D1 0.87965 0.00047 -0.00905 0.05909 0.04976 0.92941 D2 3.12683 -0.00020 -0.00005 -0.01062 -0.01019 3.11664 D3 -1.04902 -0.00068 -0.00284 0.01053 0.00780 -1.04122 D4 -2.25500 0.00045 -0.01416 0.10364 0.08889 -2.16611 D5 -0.00783 -0.00022 -0.00516 0.03393 0.02894 0.02111 D6 2.09951 -0.00070 -0.00795 0.05508 0.04693 2.14644 D7 0.04900 -0.00013 0.00696 -0.05394 -0.04724 0.00176 D8 -3.12606 -0.00036 -0.00829 0.06667 0.05851 -3.06755 D9 -3.10004 -0.00011 0.01244 -0.10187 -0.08991 3.09323 D10 0.00808 -0.00034 -0.00282 0.01875 0.01584 0.02393 D11 -0.90095 -0.00045 0.00398 -0.02289 -0.01859 -0.91954 D12 2.23993 0.00011 0.00760 -0.02065 -0.01258 2.22735 D13 3.12197 -0.00001 -0.00711 0.05925 0.05178 -3.10943 D14 -0.02034 0.00055 -0.00348 0.06149 0.05779 0.03746 D15 1.05717 -0.00022 0.00157 -0.01095 -0.01003 1.04714 D16 -2.08514 0.00034 0.00520 -0.00871 -0.00402 -2.08916 D17 0.89085 0.00022 -0.00429 0.03304 0.02905 0.91990 D18 2.96743 -0.00165 0.00749 -0.08881 -0.08124 2.88620 D19 -1.12541 0.00071 -0.00569 0.04866 0.04350 -1.08191 D20 0.95118 -0.00116 0.00608 -0.07319 -0.06679 0.88438 D21 3.05184 0.00027 -0.00104 0.01108 0.00959 3.06143 D22 -1.15475 -0.00160 0.01074 -0.11077 -0.10070 -1.25545 D23 0.04354 0.00023 0.00170 -0.00581 -0.00416 0.03938 D24 -3.09735 0.00032 0.01276 -0.06352 -0.05085 3.13498 D25 -3.09731 -0.00035 -0.00206 -0.00813 -0.01023 -3.10754 D26 0.04498 -0.00026 0.00900 -0.06585 -0.05691 -0.01194 D27 -0.14530 0.00524 0.05330 0.13624 0.18870 0.04340 D28 -3.08847 -0.00428 -0.06311 -0.10888 -0.17130 3.02341 D29 2.99548 0.00587 0.05740 0.13877 0.19548 -3.09222 D30 0.05231 -0.00365 -0.05902 -0.10634 -0.16452 -0.11221 D31 0.84317 0.00001 -0.00395 0.01419 0.01051 0.85368 D32 3.11011 0.00016 0.00137 -0.01512 -0.01358 3.09653 D33 -1.16055 0.00019 -0.00175 0.01773 0.01593 -1.14462 D34 -2.29909 -0.00008 -0.01454 0.06945 0.05517 -2.24392 D35 -0.03215 0.00006 -0.00922 0.04013 0.03107 -0.00108 D36 1.98037 0.00009 -0.01235 0.07299 0.06059 2.04096 D37 -0.00733 0.00025 -0.00768 0.04998 0.04206 0.03474 D38 3.11300 0.00053 -0.00445 0.05558 0.05089 -3.11930 D39 3.13503 0.00036 0.00437 -0.01290 -0.00829 3.12674 D40 -0.02783 0.00063 0.00760 -0.00730 0.00054 -0.02730 D41 -0.92269 -0.00084 0.00005 0.01400 0.01400 -0.90869 D42 2.24972 -0.00060 0.01419 -0.09728 -0.08299 2.16674 D43 3.09433 -0.00035 -0.00483 0.04222 0.03736 3.13169 D44 -0.01644 -0.00011 0.00930 -0.06906 -0.05963 -0.07607 D45 1.10638 0.00005 -0.00527 0.03696 0.03147 1.13785 D46 -2.00440 0.00029 0.00887 -0.07432 -0.06552 -2.06992 D47 0.94307 0.00055 -0.00440 0.02753 0.02305 0.96611 D48 -1.10142 0.00071 -0.00394 0.03570 0.03168 -1.06975 D49 3.07109 0.00036 -0.00584 0.04312 0.03739 3.10848 D50 0.13384 -0.00039 0.00600 -0.04931 -0.04347 0.09037 D51 -1.78861 -0.00261 0.01168 -0.10915 -0.09665 -1.88526 Item Value Threshold Converged? Maximum Force 0.006282 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.215788 0.001800 NO RMS Displacement 0.061367 0.001200 NO Predicted change in Energy=-3.708102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768052 0.944002 0.071586 2 6 0 0.704284 1.114061 -0.112007 3 6 0 1.202882 2.154420 0.906793 4 6 0 0.421212 3.406850 0.833420 5 6 0 -0.718303 3.346094 -0.188945 6 6 0 -1.499956 2.075266 0.035047 7 1 0 -1.148055 -0.052101 0.263556 8 1 0 1.262619 0.150032 -0.047541 9 1 0 -1.335307 4.249791 -0.224459 10 1 0 -2.561024 2.153692 0.211355 11 6 0 0.619694 4.504680 1.611087 12 6 0 2.207712 1.950392 1.735617 13 1 0 2.792918 1.046001 1.742888 14 1 0 2.604622 2.729856 2.363380 15 1 0 1.408795 4.564505 2.348233 16 1 0 0.014272 5.397220 1.542555 17 16 0 0.908764 1.910371 -1.795653 18 8 0 -0.157072 3.222343 -1.545729 19 8 0 2.282871 2.437155 -1.921760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493452 0.000000 3 C 2.459118 1.539123 0.000000 4 C 2.839077 2.496166 1.478166 0.000000 5 C 2.416692 2.647952 2.512307 1.532128 0.000000 6 C 1.347879 2.409193 2.841045 2.470102 1.508694 7 H 1.083271 2.220843 3.287764 3.840793 3.455022 8 H 2.183621 1.115906 2.220786 3.477200 3.762826 9 H 3.367144 3.742376 3.480332 2.216983 1.094816 10 H 2.167403 3.442039 3.827613 3.294101 2.231072 11 C 4.119991 3.804274 2.521876 1.359923 2.524415 12 C 3.554854 2.524570 1.318430 2.475240 3.770078 13 H 3.934992 2.794219 2.110891 3.467813 4.620724 14 H 4.451575 3.514202 2.101820 2.750705 4.235086 15 H 4.798940 4.295891 2.815787 2.147124 3.527938 16 H 4.754674 4.643182 3.511800 2.151754 2.782422 17 S 2.689268 1.873656 2.729337 3.064177 2.700030 18 O 2.860043 2.691161 3.000800 2.455363 1.473485 19 O 3.938409 2.741847 3.040893 3.463683 3.582718 6 7 8 9 10 6 C 0.000000 7 H 2.168350 0.000000 8 H 3.368258 2.439055 0.000000 9 H 2.196135 4.333532 4.856803 0.000000 10 H 1.078472 2.620063 4.324572 2.466971 0.000000 11 C 3.588714 5.070013 4.703972 2.693738 4.195636 12 C 4.080972 4.175897 2.704468 4.656406 5.010544 13 H 4.733379 4.350348 2.519963 5.583634 5.677788 14 H 4.764156 5.121634 3.777434 4.952793 5.625574 15 H 4.473027 5.674188 5.024806 3.774637 5.112507 16 H 3.949790 5.716812 5.623145 2.502058 4.350254 17 S 3.029948 3.510291 2.505973 3.602414 4.015808 18 O 2.370227 3.870084 3.701241 2.046861 3.163597 19 O 4.274323 4.768990 3.128026 4.388358 5.300363 11 12 13 14 15 11 C 0.000000 12 C 3.010265 0.000000 13 H 4.086898 1.077238 0.000000 14 H 2.766927 1.076656 1.804392 0.000000 15 H 1.081501 2.801277 3.829113 2.190016 0.000000 16 H 1.080676 4.090119 5.166634 3.807690 1.813071 17 S 4.291838 3.762809 4.101030 4.565637 4.946337 18 O 3.494744 4.239964 4.924826 4.811510 4.406390 19 O 4.418351 3.690392 3.952861 4.307160 4.849997 16 17 18 19 16 H 0.000000 17 S 4.909365 0.000000 18 O 3.781130 1.708724 0.000000 19 O 5.090187 1.477015 2.590606 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 -0.304765 0.963594 1.719280 2 6 0 -0.438953 -0.419971 1.173258 3 6 0 0.901558 -0.819963 0.531437 4 6 0 1.360221 0.189488 -0.446116 5 6 0 0.428363 1.401913 -0.541427 6 6 0 0.137323 1.897337 0.853567 7 1 0 -0.523463 1.123151 2.768180 8 1 0 -0.783660 -1.155577 1.938311 9 1 0 0.776511 2.180056 -1.228383 10 1 0 0.355612 2.927927 1.084510 11 6 0 2.510764 0.119735 -1.167764 12 6 0 1.552531 -1.930223 0.817470 13 1 0 1.179047 -2.674374 1.500983 14 1 0 2.432418 -2.237771 0.278581 15 1 0 3.189916 -0.719677 -1.106251 16 1 0 2.823938 0.888085 -1.860166 17 16 0 -1.660444 -0.282330 -0.240814 18 8 0 -0.875362 0.980106 -1.083217 19 8 0 -1.595321 -1.508356 -1.061905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3632246 1.0876460 0.9564005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6024012219 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.005037 -0.013280 0.006399 Ang= -1.79 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) = -0.277171834051E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9992 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 -0.002351072 0.006105058 -0.000639449 2 6 0.006782393 0.004403266 0.012487474 3 6 -0.021321181 -0.004249978 -0.026167656 4 6 -0.002695939 0.026810719 0.013466182 5 6 0.011787260 -0.006719220 -0.011503287 6 6 0.002851445 -0.007451181 0.008123631 7 1 -0.001285520 0.000704587 -0.001988222 8 1 -0.001119814 0.006578988 -0.001569000 9 1 -0.001100954 0.005398333 -0.003234889 10 1 -0.001390452 -0.001636399 -0.002521695 11 6 -0.004589442 -0.025561922 -0.019022011 12 6 0.020151459 -0.003263957 0.002303366 13 1 0.000407527 -0.002520050 0.003371960 14 1 0.000266104 -0.000242311 0.006138465 15 1 -0.000800888 0.000005537 -0.000630899 16 1 0.000888458 -0.001051942 -0.000514944 17 16 0.012913481 0.009780895 0.001340122 18 8 -0.003246617 0.001424256 0.016516676 19 8 -0.016146249 -0.008514679 0.004044176 ------------------------------------------------------------------- Cartesian Forces: Max 0.026810719 RMS 0.009639738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033670156 RMS 0.005522700 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 2.89D-03 DEPred=-3.71D-03 R=-7.78D-01 Trust test=-7.78D-01 RLast= 5.37D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 0 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 -0.66633. Iteration 1 RMS(Cart)= 0.04124880 RMS(Int)= 0.00180662 Iteration 2 RMS(Cart)= 0.00177234 RMS(Int)= 0.00062194 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00062193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82222 0.00051 -0.00705 0.00000 -0.00700 2.81521 R2 2.54712 -0.00736 -0.00352 0.00000 -0.00352 2.54360 R3 2.04709 -0.00055 0.00043 0.00000 0.00043 2.04752 R4 2.90852 -0.01715 -0.04463 0.00000 -0.04462 2.86390 R5 2.10876 -0.00633 -0.01728 0.00000 -0.01728 2.09148 R6 3.54070 -0.00604 0.01606 0.00000 0.01611 3.55681 R7 2.79333 0.00259 0.00562 0.00000 0.00561 2.79894 R8 2.49147 0.02423 0.01652 0.00000 0.01652 2.50800 R9 2.89530 -0.00728 -0.01102 0.00000 -0.01103 2.88427 R10 2.56988 -0.03367 -0.03596 0.00000 -0.03596 2.53392 R11 2.85102 0.00332 0.00296 0.00000 0.00291 2.85393 R12 2.06890 0.00518 0.01614 0.00000 0.01614 2.08504 R13 2.78448 -0.01723 -0.04209 0.00000 -0.04214 2.74235 R14 2.03802 0.00084 0.00049 0.00000 0.00049 2.03850 R15 2.04374 -0.00101 0.00071 0.00000 0.00071 2.04445 R16 2.04218 -0.00133 0.00089 0.00000 0.00089 2.04307 R17 2.03568 0.00236 0.00408 0.00000 0.00408 2.03976 R18 2.03459 0.00350 0.00489 0.00000 0.00489 2.03947 R19 3.22902 -0.00344 -0.02989 0.00000 -0.02989 3.19913 R20 2.79115 -0.01840 -0.02751 0.00000 -0.02751 2.76364 A1 2.02242 0.00091 0.00257 0.00000 0.00259 2.02501 A2 2.06272 0.00087 0.00612 0.00000 0.00619 2.06891 A3 2.19701 -0.00173 -0.00801 0.00000 -0.00793 2.18907 A4 1.89122 0.00284 0.02068 0.00000 0.02076 1.91197 A5 1.96903 0.00045 0.01931 0.00000 0.01945 1.98848 A6 1.84051 -0.00025 0.00128 0.00000 0.00125 1.84175 A7 1.96451 -0.00050 0.00623 0.00000 0.00669 1.97120 A8 1.84645 -0.00288 -0.03283 0.00000 -0.03282 1.81363 A9 1.94386 0.00021 -0.01955 0.00000 -0.01954 1.92431 A10 1.94825 -0.00017 0.00856 0.00000 0.00858 1.95683 A11 2.16327 -0.00507 -0.01661 0.00000 -0.01661 2.14666 A12 2.17166 0.00525 0.00805 0.00000 0.00805 2.17970 A13 1.97450 0.00001 -0.00838 0.00000 -0.00833 1.96617 A14 2.18759 0.00089 0.00368 0.00000 0.00376 2.19136 A15 2.12016 -0.00086 0.00532 0.00000 0.00540 2.12556 A16 1.89617 -0.00054 0.00896 0.00000 0.00894 1.90511 A17 1.99113 0.00105 0.00326 0.00000 0.00332 1.99445 A18 1.91185 -0.00305 -0.01671 0.00000 -0.01660 1.89525 A19 1.99119 0.00125 0.00417 0.00000 0.00425 1.99545 A20 1.83724 0.00343 0.00657 0.00000 0.00643 1.84366 A21 1.82772 -0.00222 -0.00836 0.00000 -0.00834 1.81938 A22 2.01491 -0.00148 -0.00665 0.00000 -0.00645 2.00847 A23 2.20290 -0.00070 0.00035 0.00000 0.00076 2.20366 A24 2.06321 0.00233 0.00743 0.00000 0.00785 2.07106 A25 2.14232 0.00035 0.00846 0.00000 0.00846 2.15078 A26 2.15161 -0.00052 0.00472 0.00000 0.00473 2.15634 A27 1.98919 0.00017 -0.01326 0.00000 -0.01326 1.97594 A28 2.15100 0.00099 0.00197 0.00000 0.00560 2.15660 A29 2.13586 0.00263 0.01319 0.00000 0.01682 2.15268 A30 1.98624 -0.00276 -0.01830 0.00000 -0.01467 1.97158 A31 1.69796 -0.00018 -0.00735 0.00000 -0.00725 1.69070 A32 1.90692 -0.00479 -0.05035 0.00000 -0.05056 1.85636 A33 1.89541 0.00219 0.08368 0.00000 0.08354 1.97896 A34 2.02278 0.00120 0.01447 0.00000 0.01453 2.03731 D1 0.92941 -0.00066 -0.03315 0.00000 -0.03309 0.89632 D2 3.11664 0.00114 0.00679 0.00000 0.00669 3.12332 D3 -1.04122 0.00150 -0.00520 0.00000 -0.00522 -1.04644 D4 -2.16611 -0.00142 -0.05923 0.00000 -0.05909 -2.22521 D5 0.02111 0.00038 -0.01928 0.00000 -0.01932 0.00179 D6 2.14644 0.00074 -0.03127 0.00000 -0.03123 2.11521 D7 0.00176 0.00193 0.03148 0.00000 0.03154 0.03330 D8 -3.06755 -0.00069 -0.03899 0.00000 -0.03903 -3.10658 D9 3.09323 0.00285 0.05991 0.00000 0.06003 -3.12992 D10 0.02393 0.00023 -0.01056 0.00000 -0.01054 0.01338 D11 -0.91954 0.00112 0.01239 0.00000 0.01232 -0.90723 D12 2.22735 0.00063 0.00838 0.00000 0.00828 2.23562 D13 -3.10943 -0.00123 -0.03451 0.00000 -0.03443 3.13933 D14 0.03746 -0.00172 -0.03851 0.00000 -0.03846 -0.00101 D15 1.04714 0.00072 0.00669 0.00000 0.00684 1.05398 D16 -2.08916 0.00023 0.00268 0.00000 0.00280 -2.08636 D17 0.91990 0.00003 -0.01936 0.00000 -0.01943 0.90047 D18 2.88620 0.00099 0.05413 0.00000 0.05412 2.94032 D19 -1.08191 -0.00180 -0.02898 0.00000 -0.02911 -1.11103 D20 0.88438 -0.00084 0.04451 0.00000 0.04443 0.92882 D21 3.06143 0.00055 -0.00639 0.00000 -0.00629 3.05515 D22 -1.25545 0.00151 0.06710 0.00000 0.06726 -1.18819 D23 0.03938 -0.00104 0.00277 0.00000 0.00278 0.04216 D24 3.13498 -0.00024 0.03388 0.00000 0.03390 -3.11430 D25 -3.10754 -0.00059 0.00681 0.00000 0.00682 -3.10072 D26 -0.01194 0.00021 0.03792 0.00000 0.03794 0.02600 D27 0.04340 -0.00246 -0.12574 0.00000 -0.12583 -0.08243 D28 3.02341 0.00414 0.11414 0.00000 0.11427 3.13768 D29 -3.09222 -0.00299 -0.13025 0.00000 -0.13038 3.06058 D30 -0.11221 0.00361 0.10963 0.00000 0.10972 -0.00249 D31 0.85368 0.00024 -0.00701 0.00000 -0.00707 0.84662 D32 3.09653 0.00231 0.00905 0.00000 0.00901 3.10554 D33 -1.14462 -0.00192 -0.01062 0.00000 -0.01060 -1.15523 D34 -2.24392 -0.00058 -0.03676 0.00000 -0.03682 -2.28074 D35 -0.00108 0.00149 -0.02070 0.00000 -0.02074 -0.02182 D36 2.04096 -0.00274 -0.04037 0.00000 -0.04036 2.00060 D37 0.03474 -0.00049 -0.02803 0.00000 -0.02798 0.00676 D38 -3.11930 -0.00089 -0.03391 0.00000 -0.03386 3.13003 D39 3.12674 0.00040 0.00552 0.00000 0.00547 3.13221 D40 -0.02730 0.00000 -0.00036 0.00000 -0.00041 -0.02771 D41 -0.90869 0.00059 -0.00933 0.00000 -0.00932 -0.91801 D42 2.16674 0.00286 0.05530 0.00000 0.05527 2.22201 D43 3.13169 -0.00137 -0.02489 0.00000 -0.02489 3.10680 D44 -0.07607 0.00091 0.03973 0.00000 0.03971 -0.03636 D45 1.13785 -0.00142 -0.02097 0.00000 -0.02093 1.11692 D46 -2.06992 0.00085 0.04366 0.00000 0.04367 -2.02624 D47 0.96611 0.00131 -0.01536 0.00000 -0.01534 0.95078 D48 -1.06975 0.00158 -0.02111 0.00000 -0.02108 -1.09083 D49 3.10848 -0.00040 -0.02492 0.00000 -0.02494 3.08354 D50 0.09037 -0.00141 0.02897 0.00000 0.02900 0.11937 D51 -1.88526 0.00328 0.06440 0.00000 0.06424 -1.82102 Item Value Threshold Converged? Maximum Force 0.033670 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.146095 0.001800 NO RMS Displacement 0.041095 0.001200 NO Predicted change in Energy=-9.637996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760758 0.938359 0.072002 2 6 0 0.706256 1.130134 -0.102459 3 6 0 1.203758 2.164150 0.887527 4 6 0 0.414067 3.415916 0.830642 5 6 0 -0.740039 3.338158 -0.165128 6 6 0 -1.507688 2.058092 0.064989 7 1 0 -1.138353 -0.067592 0.211483 8 1 0 1.288637 0.189449 -0.073019 9 1 0 -1.368261 4.244413 -0.203020 10 1 0 -2.575540 2.113616 0.207341 11 6 0 0.639641 4.514234 1.566043 12 6 0 2.231023 1.950951 1.700340 13 1 0 2.746405 1.005519 1.775402 14 1 0 2.592117 2.684443 2.404870 15 1 0 1.444964 4.591737 2.284305 16 1 0 0.047696 5.415782 1.490603 17 16 0 0.909180 1.970083 -1.774558 18 8 0 -0.189755 3.228968 -1.503489 19 8 0 2.299527 2.418217 -1.844451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489746 0.000000 3 C 2.454989 1.515510 0.000000 4 C 2.845003 2.486132 1.481137 0.000000 5 C 2.411576 2.640277 2.502943 1.526291 0.000000 6 C 1.346015 2.406385 2.835446 2.474480 1.510234 7 H 1.083499 2.221641 3.305026 3.863703 3.449583 8 H 2.186760 1.106763 2.197567 3.462885 3.746783 9 H 3.372639 3.743323 3.483112 2.220711 1.103357 10 H 2.166329 3.439971 3.840352 3.319977 2.237700 11 C 4.120698 3.773654 2.510280 1.340895 2.506715 12 C 3.553530 2.499748 1.327174 2.490748 3.772469 13 H 3.899522 2.775627 2.123795 3.484593 4.621921 14 H 4.442167 3.501293 2.121456 2.785165 4.258579 15 H 4.806940 4.269078 2.811111 2.135050 3.513606 16 H 4.765851 4.619342 3.503325 2.137577 2.771009 17 S 2.694983 1.882181 2.685356 3.020370 2.679891 18 O 2.838152 2.677839 2.965245 2.418206 1.451188 19 O 3.902322 2.689276 2.954482 3.421473 3.592405 6 7 8 9 10 6 C 0.000000 7 H 2.162499 0.000000 8 H 3.366053 2.457090 0.000000 9 H 2.207095 4.337979 4.849613 0.000000 10 H 1.078729 2.612124 4.325840 2.483187 0.000000 11 C 3.591213 5.097963 4.670277 2.689620 4.236323 12 C 4.082133 4.200465 2.671289 4.673071 5.035728 13 H 4.704331 4.323049 2.491530 5.597773 5.657720 14 H 4.761907 5.128455 3.750199 4.991912 5.644436 15 H 4.479160 5.716596 4.996155 3.771162 5.159392 16 H 3.965560 5.754150 5.594587 2.499079 4.408223 17 S 3.038573 3.505549 2.491964 3.581765 4.011458 18 O 2.359665 3.835137 3.670227 2.027615 3.140529 19 O 4.274404 4.714354 3.021138 4.413836 5.298010 11 12 13 14 15 11 C 0.000000 12 C 3.020091 0.000000 13 H 4.097971 1.079395 0.000000 14 H 2.804269 1.079242 1.799672 0.000000 15 H 1.081875 2.816497 3.848855 2.228960 0.000000 16 H 1.081147 4.100727 5.178277 3.843198 1.805927 17 S 4.207727 3.717869 4.111934 4.561821 4.861533 18 O 3.429553 4.214026 4.931115 4.828104 4.344748 19 O 4.333586 3.576111 3.911361 4.267694 4.743531 16 17 18 19 16 H 0.000000 17 S 4.824548 0.000000 18 O 3.715256 1.692905 0.000000 19 O 5.017840 1.462455 2.640094 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 -0.355038 0.969909 1.712141 2 6 0 -0.450842 -0.412358 1.164872 3 6 0 0.873779 -0.803758 0.541209 4 6 0 1.352003 0.205523 -0.431633 5 6 0 0.427581 1.416445 -0.524778 6 6 0 0.113104 1.908115 0.868122 7 1 0 -0.642387 1.139614 2.742967 8 1 0 -0.822194 -1.158711 1.892869 9 1 0 0.777452 2.202081 -1.215983 10 1 0 0.277989 2.948871 1.098981 11 6 0 2.475037 0.116655 -1.158885 12 6 0 1.512255 -1.926684 0.845802 13 1 0 1.181186 -2.612821 1.610460 14 1 0 2.453862 -2.212553 0.402611 15 1 0 3.151060 -0.726289 -1.105102 16 1 0 2.788390 0.869588 -1.868660 17 16 0 -1.624090 -0.293192 -0.302062 18 8 0 -0.841133 0.988001 -1.084016 19 8 0 -1.517266 -1.563224 -1.019265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3519412 1.1191391 0.9733334 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 352.8003039955 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001291 -0.004530 0.002233 Ang= -0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.003750 0.008750 -0.004171 Ang= 1.19 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) = -0.315714844823E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003248466 0.002613392 0.000086647 2 6 0.002559673 0.000806154 0.002063872 3 6 -0.007369237 -0.000065484 -0.009356435 4 6 -0.000443500 0.009689214 0.004475759 5 6 0.002660141 -0.001543411 -0.002689815 6 6 0.001083570 -0.004745394 0.003656646 7 1 -0.000511552 0.000488952 -0.000665578 8 1 -0.000319407 0.001353190 -0.000437735 9 1 -0.000329686 0.002189355 -0.001402447 10 1 -0.000552466 -0.000955021 -0.000933646 11 6 -0.001241981 -0.007328467 -0.005460823 12 6 0.003496240 -0.004895230 0.010152447 13 1 0.002762918 0.000490906 -0.002044678 14 1 0.001818792 0.001122831 -0.000159319 15 1 -0.000026776 0.000001474 -0.000323971 16 1 -0.000033577 -0.000580312 0.000071004 17 16 0.005488121 -0.001327036 -0.000109181 18 8 0.000504202 0.003363504 0.002506260 19 8 -0.006297009 -0.000678618 0.000570995 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152447 RMS 0.003459553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011647609 RMS 0.001873302 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 12 ITU= 0 -1 0 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00246 0.00669 0.00963 0.01210 Eigenvalues --- 0.01598 0.01694 0.01875 0.02196 0.02740 Eigenvalues --- 0.03648 0.04265 0.04662 0.05647 0.06436 Eigenvalues --- 0.06815 0.07855 0.10404 0.11390 0.11501 Eigenvalues --- 0.12311 0.15025 0.15597 0.15991 0.16000 Eigenvalues --- 0.16003 0.16061 0.16544 0.17939 0.19934 Eigenvalues --- 0.20620 0.24582 0.25013 0.26456 0.28407 Eigenvalues --- 0.32568 0.33542 0.33692 0.33738 0.33976 Eigenvalues --- 0.36939 0.37149 0.37229 0.37229 0.39909 Eigenvalues --- 0.41572 0.43869 0.46175 0.47340 0.68986 Eigenvalues --- 0.73262 RFO step: Lambda=-1.26429095D-03 EMin= 2.38123923D-03 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.01969680 RMS(Int)= 0.00067212 Iteration 2 RMS(Cart)= 0.00063522 RMS(Int)= 0.00019602 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 0.00195 0.00000 0.00465 0.00466 2.81987 R2 2.54360 -0.00343 0.00000 -0.00637 -0.00636 2.53724 R3 2.04752 -0.00036 0.00000 -0.00102 -0.00102 2.04650 R4 2.86390 -0.00270 -0.00002 -0.00461 -0.00463 2.85927 R5 2.09148 -0.00133 -0.00001 -0.00225 -0.00226 2.08922 R6 3.55681 -0.00087 0.00001 -0.00556 -0.00556 3.55125 R7 2.79894 0.00196 0.00000 0.00424 0.00425 2.80319 R8 2.50800 0.01165 0.00001 0.01602 0.01602 2.52402 R9 2.88427 -0.00085 0.00000 0.00203 0.00204 2.88631 R10 2.53392 -0.00983 -0.00001 -0.01283 -0.01285 2.52108 R11 2.85393 0.00328 0.00000 0.00712 0.00713 2.86106 R12 2.08504 0.00203 0.00001 0.00585 0.00586 2.09090 R13 2.74235 -0.00241 -0.00002 -0.00618 -0.00620 2.73615 R14 2.03850 0.00037 0.00000 0.00058 0.00058 2.03908 R15 2.04445 -0.00023 0.00000 0.00031 0.00031 2.04476 R16 2.04307 -0.00047 0.00000 -0.00014 -0.00014 2.04294 R17 2.03976 0.00075 0.00000 0.00093 0.00093 2.04069 R18 2.03947 0.00127 0.00000 0.00202 0.00202 2.04150 R19 3.19913 0.00054 -0.00001 0.00504 0.00502 3.20414 R20 2.76364 -0.00622 -0.00001 -0.01044 -0.01046 2.75318 A1 2.02501 0.00047 0.00000 0.00076 0.00076 2.02576 A2 2.06891 0.00038 0.00000 0.00178 0.00177 2.07068 A3 2.18907 -0.00084 0.00000 -0.00236 -0.00239 2.18669 A4 1.91197 0.00038 0.00001 0.00307 0.00307 1.91504 A5 1.98848 0.00035 0.00001 0.00081 0.00082 1.98930 A6 1.84175 -0.00011 0.00000 0.00072 0.00072 1.84247 A7 1.97120 -0.00030 0.00000 0.00001 0.00001 1.97121 A8 1.81363 -0.00014 -0.00001 -0.00011 -0.00013 1.81350 A9 1.92431 -0.00020 -0.00001 -0.00463 -0.00464 1.91968 A10 1.95683 -0.00026 0.00000 0.00075 0.00074 1.95757 A11 2.14666 -0.00118 -0.00001 -0.00449 -0.00449 2.14216 A12 2.17970 0.00144 0.00000 0.00374 0.00374 2.18344 A13 1.96617 -0.00013 0.00000 -0.00325 -0.00336 1.96281 A14 2.19136 0.00014 0.00000 0.00098 0.00085 2.19221 A15 2.12556 0.00000 0.00000 0.00265 0.00252 2.12808 A16 1.90511 -0.00049 0.00000 -0.00404 -0.00402 1.90109 A17 1.99445 0.00004 0.00000 0.00039 0.00037 1.99482 A18 1.89525 -0.00030 -0.00001 -0.00211 -0.00211 1.89314 A19 1.99545 0.00086 0.00000 0.00520 0.00521 2.00066 A20 1.84366 0.00094 0.00000 0.01040 0.01040 1.85407 A21 1.81938 -0.00104 0.00000 -0.00947 -0.00950 1.80988 A22 2.00847 -0.00018 0.00000 -0.00198 -0.00202 2.00645 A23 2.20366 -0.00080 0.00000 -0.00266 -0.00272 2.20094 A24 2.07106 0.00099 0.00000 0.00467 0.00461 2.07567 A25 2.15078 0.00006 0.00000 0.00125 0.00100 2.15179 A26 2.15634 -0.00025 0.00000 -0.00011 -0.00036 2.15598 A27 1.97594 0.00019 -0.00001 -0.00177 -0.00203 1.97391 A28 2.15660 0.00038 0.00000 0.00261 0.00148 2.15809 A29 2.15268 0.00047 0.00000 0.00348 0.00236 2.15504 A30 1.97158 -0.00059 -0.00001 -0.00047 -0.00161 1.96997 A31 1.69070 0.00027 0.00000 -0.00093 -0.00100 1.68970 A32 1.85636 -0.00006 -0.00002 -0.00049 -0.00051 1.85585 A33 1.97896 -0.00102 0.00003 -0.01070 -0.01066 1.96830 A34 2.03731 -0.00031 0.00001 0.00037 0.00032 2.03762 D1 0.89632 0.00006 -0.00001 -0.00136 -0.00138 0.89495 D2 3.12332 0.00024 0.00000 0.00186 0.00186 3.12518 D3 -1.04644 0.00011 0.00000 -0.00293 -0.00293 -1.04937 D4 -2.22521 -0.00021 -0.00002 -0.01059 -0.01062 -2.23583 D5 0.00179 -0.00003 -0.00001 -0.00737 -0.00739 -0.00560 D6 2.11521 -0.00015 -0.00001 -0.01216 -0.01218 2.10304 D7 0.03330 0.00058 0.00001 0.00203 0.00202 0.03532 D8 -3.10658 -0.00043 -0.00002 -0.01718 -0.01716 -3.12374 D9 -3.12992 0.00089 0.00002 0.01203 0.01202 -3.11790 D10 0.01338 -0.00012 0.00000 -0.00717 -0.00716 0.00623 D11 -0.90723 0.00008 0.00001 0.01022 0.01022 -0.89700 D12 2.23562 0.00030 0.00000 0.01351 0.01350 2.24913 D13 3.13933 -0.00046 -0.00001 0.00661 0.00660 -3.13726 D14 -0.00101 -0.00023 -0.00002 0.00990 0.00988 0.00887 D15 1.05398 0.00004 0.00000 0.01226 0.01226 1.06623 D16 -2.08636 0.00026 0.00000 0.01554 0.01554 -2.07082 D17 0.90047 0.00017 -0.00001 0.01039 0.01037 0.91084 D18 2.94032 -0.00084 0.00002 -0.00168 -0.00167 2.93865 D19 -1.11103 -0.00014 -0.00001 0.00672 0.00672 -1.10431 D20 0.92882 -0.00116 0.00002 -0.00534 -0.00532 0.92350 D21 3.05515 0.00040 0.00000 0.00915 0.00915 3.06429 D22 -1.18819 -0.00061 0.00003 -0.00291 -0.00289 -1.19108 D23 0.04216 -0.00023 0.00000 -0.01660 -0.01658 0.02559 D24 -3.11430 0.00012 0.00001 0.01233 0.01233 -3.10197 D25 -3.10072 -0.00047 0.00000 -0.01997 -0.01996 -3.12067 D26 0.02600 -0.00011 0.00002 0.00897 0.00895 0.03496 D27 -0.08243 0.00274 -0.00005 0.08430 0.08424 0.00181 D28 3.13768 -0.00155 0.00005 -0.01002 -0.00997 3.12771 D29 3.06058 0.00300 -0.00005 0.08802 0.08796 -3.13464 D30 -0.00249 -0.00129 0.00005 -0.00631 -0.00625 -0.00875 D31 0.84662 0.00010 0.00000 0.01525 0.01524 0.86186 D32 3.10554 0.00089 0.00000 0.01918 0.01919 3.12473 D33 -1.15523 -0.00058 0.00000 0.00620 0.00620 -1.14903 D34 -2.28074 -0.00024 -0.00002 -0.01242 -0.01244 -2.29318 D35 -0.02182 0.00055 -0.00001 -0.00849 -0.00849 -0.03031 D36 2.00060 -0.00092 -0.00002 -0.02147 -0.02148 1.97912 D37 0.00676 -0.00001 -0.00001 0.02252 0.02248 0.02924 D38 3.13003 0.00004 -0.00001 -0.02222 -0.02225 3.10778 D39 3.13221 0.00038 0.00000 0.05388 0.05391 -3.09707 D40 -0.02771 0.00042 0.00000 0.00915 0.00918 -0.01853 D41 -0.91801 -0.00033 0.00000 -0.00741 -0.00743 -0.92544 D42 2.22201 0.00060 0.00002 0.01023 0.01027 2.23228 D43 3.10680 -0.00067 -0.00001 -0.00869 -0.00871 3.09810 D44 -0.03636 0.00025 0.00002 0.00894 0.00899 -0.02737 D45 1.11692 -0.00042 -0.00001 -0.00633 -0.00637 1.11055 D46 -2.02624 0.00050 0.00002 0.01131 0.01133 -2.01492 D47 0.95078 0.00080 -0.00001 0.01649 0.01648 0.96726 D48 -1.09083 0.00103 -0.00001 0.01679 0.01677 -1.07406 D49 3.08354 0.00012 -0.00001 0.01059 0.01062 3.09416 D50 0.11937 -0.00076 0.00001 -0.01806 -0.01804 0.10133 D51 -1.82102 -0.00052 0.00003 -0.01386 -0.01383 -1.83485 Item Value Threshold Converged? Maximum Force 0.011648 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.101534 0.001800 NO RMS Displacement 0.019639 0.001200 NO Predicted change in Energy=-6.493652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772006 0.939216 0.073460 2 6 0 0.698790 1.129805 -0.091239 3 6 0 1.194030 2.161401 0.898658 4 6 0 0.399090 3.412757 0.847554 5 6 0 -0.742727 3.337816 -0.164124 6 6 0 -1.516560 2.056457 0.062852 7 1 0 -1.154144 -0.066071 0.200623 8 1 0 1.279835 0.189724 -0.060966 9 1 0 -1.366446 4.250301 -0.215047 10 1 0 -2.587566 2.107979 0.183738 11 6 0 0.629177 4.509208 1.571891 12 6 0 2.233483 1.944358 1.708841 13 1 0 2.800134 1.025181 1.722058 14 1 0 2.604734 2.676607 2.411023 15 1 0 1.454980 4.600582 2.265080 16 1 0 0.045509 5.415104 1.485826 17 16 0 0.915226 1.965320 -1.760553 18 8 0 -0.173485 3.237053 -1.491618 19 8 0 2.300822 2.411833 -1.818635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492209 0.000000 3 C 2.457638 1.513059 0.000000 4 C 2.844133 2.486568 1.483386 0.000000 5 C 2.410515 2.637915 2.502895 1.527368 0.000000 6 C 1.342647 2.406284 2.838464 2.474878 1.514006 7 H 1.082960 2.224560 3.311012 3.864363 3.448007 8 H 2.188575 1.105569 2.194482 3.462523 3.743245 9 H 3.376371 3.744065 3.487101 2.224346 1.106457 10 H 2.162042 3.439850 3.848952 3.326140 2.244312 11 C 4.117458 3.767123 2.506891 1.334095 2.503604 12 C 3.566195 2.501813 1.335653 2.502600 3.782532 13 H 3.935156 2.777525 2.132735 3.497184 4.632260 14 H 4.459272 3.505216 2.131378 2.802003 4.274819 15 H 4.813343 4.262670 2.807990 2.129604 3.510773 16 H 4.764104 4.612776 3.500065 2.131151 2.767450 17 S 2.695041 1.879239 2.680966 3.027158 2.679764 18 O 2.843897 2.676269 2.956440 2.414630 1.447906 19 O 3.897550 2.682163 2.944722 3.424471 3.585812 6 7 8 9 10 6 C 0.000000 7 H 2.157650 0.000000 8 H 3.364498 2.461324 0.000000 9 H 2.216464 4.341535 4.849209 0.000000 10 H 1.079037 2.604127 4.323930 2.497941 0.000000 11 C 3.591292 5.098411 4.663424 2.691225 4.247388 12 C 4.096909 4.218123 2.668408 4.688092 5.059172 13 H 4.738180 4.375147 2.487664 5.613748 5.706680 14 H 4.783676 5.151438 3.748423 5.014282 5.678390 15 H 4.489146 5.731244 4.989673 3.772820 5.185290 16 H 3.968050 5.756231 5.587551 2.498670 4.423301 17 S 3.040837 3.500722 2.484809 3.579909 4.008761 18 O 2.369395 3.838750 3.666759 2.019768 3.147922 19 O 4.270678 4.706825 3.011575 4.404579 5.291329 11 12 13 14 15 11 C 0.000000 12 C 3.028368 0.000000 13 H 4.107804 1.079887 0.000000 14 H 2.822304 1.080313 1.800017 0.000000 15 H 1.082040 2.823295 3.858472 2.246089 0.000000 16 H 1.081075 4.108899 5.187986 3.860699 1.804797 17 S 4.202187 3.711460 4.070052 4.556579 4.841659 18 O 3.412878 4.208027 4.905355 4.823195 4.315540 19 O 4.323084 3.558955 3.835183 4.248821 4.709863 16 17 18 19 16 H 0.000000 17 S 4.816263 0.000000 18 O 3.695543 1.695559 0.000000 19 O 5.002554 1.456922 2.628711 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 -0.367103 0.984206 1.705743 2 6 0 -0.456763 -0.403129 1.163568 3 6 0 0.869137 -0.798809 0.551380 4 6 0 1.362838 0.211966 -0.415588 5 6 0 0.430588 1.416643 -0.527477 6 6 0 0.105916 1.917187 0.864018 7 1 0 -0.671162 1.161968 2.729828 8 1 0 -0.834784 -1.145859 1.890021 9 1 0 0.778842 2.198154 -1.229052 10 1 0 0.252475 2.962012 1.090251 11 6 0 2.479249 0.114105 -1.139368 12 6 0 1.496874 -1.936369 0.861009 13 1 0 1.112433 -2.659499 1.564887 14 1 0 2.437322 -2.236472 0.422179 15 1 0 3.134308 -0.746522 -1.107258 16 1 0 2.792302 0.858767 -1.857838 17 16 0 -1.619649 -0.295023 -0.308692 18 8 0 -0.823124 0.974695 -1.101339 19 8 0 -1.503347 -1.563068 -1.016616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3488864 1.1238288 0.9744856 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 352.8883726282 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001939 0.003578 0.000672 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321967493422E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005945 -0.000081849 -0.000447938 2 6 0.001267381 0.000082764 0.001867652 3 6 0.000047809 -0.001322667 -0.000459319 4 6 -0.000401246 0.001244710 -0.000215294 5 6 0.000389543 -0.001464916 -0.000427393 6 6 0.000015356 0.000178561 0.001131667 7 1 -0.000134034 -0.000003165 -0.000210094 8 1 -0.000258836 0.000503439 -0.000059561 9 1 -0.000097638 0.000641161 -0.000542797 10 1 -0.000253757 -0.000238444 -0.000335280 11 6 0.001913394 0.000331126 -0.002956588 12 6 -0.000655531 -0.000199425 -0.000532744 13 1 -0.000052566 -0.000022227 -0.000173165 14 1 -0.000001155 0.000214449 -0.000001278 15 1 -0.000870369 -0.000436021 0.001154340 16 1 -0.000663676 -0.000374803 0.000856015 17 16 0.000740664 -0.001753486 -0.000065808 18 8 0.000110207 0.002051862 0.001591526 19 8 -0.001089602 0.000648931 -0.000173939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956588 RMS 0.000869726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663973 RMS 0.000432675 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 12 13 DE= -6.25D-04 DEPred=-6.49D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.0182D+00 4.8480D-01 Trust test= 9.63D-01 RLast= 1.62D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00291 0.00689 0.00999 0.01174 Eigenvalues --- 0.01633 0.01807 0.01896 0.02196 0.02744 Eigenvalues --- 0.03404 0.04236 0.04410 0.05593 0.06373 Eigenvalues --- 0.06867 0.07795 0.10408 0.11273 0.11474 Eigenvalues --- 0.12359 0.15037 0.15540 0.15992 0.15998 Eigenvalues --- 0.16001 0.16070 0.16510 0.17912 0.19873 Eigenvalues --- 0.20612 0.24525 0.24997 0.26444 0.28416 Eigenvalues --- 0.32686 0.33400 0.33689 0.33735 0.34045 Eigenvalues --- 0.36948 0.37148 0.37227 0.37229 0.39894 Eigenvalues --- 0.41552 0.42166 0.46085 0.47786 0.70848 Eigenvalues --- 0.75431 RFO step: Lambda=-1.44281338D-03 EMin= 2.43842038D-03 Quartic linear search produced a step of -0.00783. Iteration 1 RMS(Cart)= 0.05312956 RMS(Int)= 0.01285406 Iteration 2 RMS(Cart)= 0.01251339 RMS(Int)= 0.00545545 Iteration 3 RMS(Cart)= 0.00046093 RMS(Int)= 0.00543422 Iteration 4 RMS(Cart)= 0.00000928 RMS(Int)= 0.00543421 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00543421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81987 0.00020 -0.00004 0.01093 0.01087 2.83074 R2 2.53724 0.00027 0.00005 -0.00928 -0.00925 2.52798 R3 2.04650 0.00003 0.00001 -0.00199 -0.00198 2.04451 R4 2.85927 -0.00166 0.00004 0.00031 0.00041 2.85967 R5 2.08922 -0.00057 0.00002 0.00113 0.00115 2.09037 R6 3.55125 0.00003 0.00004 -0.01910 -0.01904 3.53221 R7 2.80319 0.00049 -0.00003 0.00669 0.00666 2.80985 R8 2.52402 -0.00098 -0.00013 0.01413 0.01400 2.53802 R9 2.88631 -0.00061 -0.00002 0.00417 0.00410 2.89040 R10 2.52108 -0.00084 0.00010 -0.01306 -0.01296 2.50811 R11 2.86106 0.00039 -0.00006 0.01181 0.01176 2.87281 R12 2.09090 0.00061 -0.00005 0.00498 0.00493 2.09584 R13 2.73615 -0.00140 0.00005 -0.00122 -0.00118 2.73496 R14 2.03908 0.00020 0.00000 0.00127 0.00127 2.04036 R15 2.04476 0.00004 0.00000 0.00048 0.00048 2.04524 R16 2.04294 -0.00002 0.00000 -0.00055 -0.00055 2.04238 R17 2.04069 -0.00001 -0.00001 -0.00016 -0.00016 2.04053 R18 2.04150 0.00014 -0.00002 0.00168 0.00166 2.04316 R19 3.20414 0.00070 -0.00004 0.02286 0.02284 3.22698 R20 2.75318 -0.00083 0.00008 -0.01348 -0.01340 2.73979 A1 2.02576 0.00001 -0.00001 0.00029 0.00020 2.02596 A2 2.07068 0.00011 -0.00001 0.00038 0.00041 2.07109 A3 2.18669 -0.00012 0.00002 -0.00065 -0.00059 2.18610 A4 1.91504 0.00017 -0.00002 -0.00289 -0.00288 1.91216 A5 1.98930 0.00009 -0.00001 -0.00596 -0.00597 1.98333 A6 1.84247 -0.00026 -0.00001 -0.00326 -0.00342 1.83905 A7 1.97121 0.00002 0.00000 -0.00200 -0.00208 1.96914 A8 1.81350 -0.00022 0.00000 0.01538 0.01537 1.82887 A9 1.91968 0.00014 0.00004 0.00069 0.00080 1.92048 A10 1.95757 0.00030 -0.00001 -0.00030 -0.00040 1.95718 A11 2.14216 -0.00043 0.00004 -0.00402 -0.00394 2.13823 A12 2.18344 0.00013 -0.00003 0.00431 0.00433 2.18777 A13 1.96281 -0.00003 0.00003 -0.00311 -0.00331 1.95950 A14 2.19221 -0.00007 -0.00001 0.00007 0.00016 2.19236 A15 2.12808 0.00011 -0.00002 0.00294 0.00301 2.13109 A16 1.90109 -0.00005 0.00003 -0.01058 -0.01053 1.89056 A17 1.99482 0.00012 0.00000 -0.00066 -0.00060 1.99422 A18 1.89314 -0.00022 0.00002 -0.00023 -0.00037 1.89277 A19 2.00066 0.00020 -0.00004 0.00835 0.00829 2.00895 A20 1.85407 0.00033 -0.00008 0.01871 0.01865 1.87271 A21 1.80988 -0.00040 0.00007 -0.01414 -0.01402 1.79586 A22 2.00645 -0.00008 0.00002 -0.00101 -0.00107 2.00538 A23 2.20094 -0.00017 0.00002 -0.00502 -0.00498 2.19596 A24 2.07567 0.00025 -0.00004 0.00592 0.00591 2.08158 A25 2.15179 0.00015 -0.00001 0.00752 -0.02316 2.12863 A26 2.15598 0.00005 0.00000 0.00629 -0.02438 2.13160 A27 1.97391 -0.00009 0.00002 0.01030 -0.02287 1.95104 A28 2.15809 -0.00013 -0.00001 -0.00103 -0.00175 2.15634 A29 2.15504 -0.00008 -0.00002 -0.00432 -0.00505 2.14999 A30 1.96997 0.00021 0.00001 0.00445 0.00376 1.97373 A31 1.68970 0.00006 0.00001 0.00233 0.00192 1.69162 A32 1.85585 0.00056 0.00000 0.02285 0.02281 1.87866 A33 1.96830 -0.00087 0.00008 -0.06540 -0.06508 1.90322 A34 2.03762 -0.00005 0.00000 -0.00602 -0.00656 2.03106 D1 0.89495 -0.00033 0.00001 0.00817 0.00821 0.90316 D2 3.12518 -0.00008 -0.00001 -0.00173 -0.00169 3.12349 D3 -1.04937 -0.00003 0.00002 -0.00662 -0.00650 -1.05587 D4 -2.23583 -0.00026 0.00008 0.00598 0.00603 -2.22980 D5 -0.00560 -0.00001 0.00006 -0.00393 -0.00387 -0.00947 D6 2.10304 0.00004 0.00010 -0.00882 -0.00868 2.09435 D7 0.03532 0.00028 -0.00002 -0.00503 -0.00511 0.03021 D8 -3.12374 0.00003 0.00013 -0.01261 -0.01253 -3.13627 D9 -3.11790 0.00021 -0.00009 -0.00266 -0.00275 -3.12065 D10 0.00623 -0.00005 0.00006 -0.01024 -0.01018 -0.00396 D11 -0.89700 0.00009 -0.00008 0.01003 0.00996 -0.88704 D12 2.24913 0.00017 -0.00011 0.01093 0.01085 2.25998 D13 -3.13726 -0.00019 -0.00005 0.02201 0.02193 -3.11533 D14 0.00887 -0.00012 -0.00008 0.02291 0.02282 0.03169 D15 1.06623 -0.00024 -0.00010 0.01264 0.01240 1.07863 D16 -2.07082 -0.00016 -0.00012 0.01354 0.01329 -2.05753 D17 0.91084 0.00026 -0.00008 0.03218 0.03220 0.94304 D18 2.93865 -0.00050 0.00001 -0.03111 -0.03117 2.90748 D19 -1.10431 0.00027 -0.00005 0.03018 0.03025 -1.07406 D20 0.92350 -0.00050 0.00004 -0.03311 -0.03312 0.89037 D21 3.06429 0.00029 -0.00007 0.02335 0.02334 3.08763 D22 -1.19108 -0.00047 0.00002 -0.03994 -0.04003 -1.23111 D23 0.02559 0.00005 0.00013 -0.02481 -0.02471 0.00088 D24 -3.10197 -0.00017 -0.00010 -0.01584 -0.01594 -3.11791 D25 -3.12067 -0.00003 0.00016 -0.02576 -0.02566 3.13686 D26 0.03496 -0.00024 -0.00007 -0.01679 -0.01689 0.01806 D27 0.00181 0.00003 -0.00066 0.09021 0.08951 0.09132 D28 3.12771 -0.00011 0.00008 0.01421 0.01430 -3.14118 D29 -3.13464 0.00011 -0.00069 0.09124 0.09054 -3.04411 D30 -0.00875 -0.00002 0.00005 0.01524 0.01533 0.00658 D31 0.86186 -0.00014 -0.00012 0.02545 0.02533 0.88719 D32 3.12473 0.00019 -0.00015 0.02714 0.02704 -3.13142 D33 -1.14903 -0.00038 -0.00005 0.00905 0.00909 -1.13994 D34 -2.29318 0.00007 0.00010 0.01683 0.01689 -2.27628 D35 -0.03031 0.00039 0.00007 0.01852 0.01860 -0.01171 D36 1.97912 -0.00018 0.00017 0.00044 0.00065 1.97977 D37 0.02924 -0.00117 -0.00018 -0.27521 -0.27005 -0.24081 D38 3.10778 0.00109 0.00017 0.22943 0.22421 -2.95120 D39 -3.09707 -0.00141 -0.00042 -0.26539 -0.26042 2.92569 D40 -0.01853 0.00086 -0.00007 0.23924 0.23383 0.21531 D41 -0.92544 0.00011 0.00006 -0.00981 -0.00973 -0.93517 D42 2.23228 0.00035 -0.00008 -0.00271 -0.00272 2.22956 D43 3.09810 -0.00017 0.00007 -0.00650 -0.00644 3.09165 D44 -0.02737 0.00007 -0.00007 0.00060 0.00057 -0.02680 D45 1.11055 0.00000 0.00005 -0.00544 -0.00563 1.10492 D46 -2.01492 0.00024 -0.00009 0.00166 0.00139 -2.01353 D47 0.96726 0.00026 -0.00013 0.04217 0.04190 1.00916 D48 -1.07406 0.00026 -0.00013 0.04482 0.04457 -1.02948 D49 3.09416 0.00007 -0.00008 0.03358 0.03348 3.12764 D50 0.10133 -0.00036 0.00014 -0.05148 -0.05131 0.05002 D51 -1.83485 -0.00076 0.00011 -0.05940 -0.05939 -1.89424 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.259897 0.001800 NO RMS Displacement 0.062485 0.001200 NO Predicted change in Energy=-8.227022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782753 0.961849 0.101531 2 6 0 0.695250 1.127166 -0.077555 3 6 0 1.209006 2.171779 0.889314 4 6 0 0.419751 3.430331 0.825921 5 6 0 -0.713148 3.353111 -0.198802 6 6 0 -1.508999 2.084653 0.063358 7 1 0 -1.178587 -0.032915 0.257384 8 1 0 1.257930 0.176473 -0.020966 9 1 0 -1.317593 4.279393 -0.280534 10 1 0 -2.580645 2.148262 0.178691 11 6 0 0.653544 4.525891 1.537709 12 6 0 2.263304 1.955364 1.692704 13 1 0 2.869534 1.062628 1.654278 14 1 0 2.639200 2.693503 2.387563 15 1 0 1.317448 4.522947 2.392448 16 1 0 -0.049578 5.345662 1.578753 17 16 0 0.906487 1.896680 -1.767824 18 8 0 -0.130101 3.230474 -1.517754 19 8 0 2.272825 2.371378 -1.866793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497963 0.000000 3 C 2.460007 1.513274 0.000000 4 C 2.839746 2.489325 1.486908 0.000000 5 C 2.411053 2.636877 2.504839 1.529536 0.000000 6 C 1.337751 2.407353 2.842067 2.472333 1.520228 7 H 1.081911 2.229178 3.310681 3.856422 3.448175 8 H 2.190024 1.106177 2.193683 3.465162 3.742700 9 H 3.382030 3.745567 3.492032 2.227895 1.109068 10 H 2.155445 3.440899 3.855774 3.326407 2.254263 11 C 4.102188 3.763263 2.504156 1.327235 2.501745 12 C 3.577340 2.505698 1.343062 2.515060 3.793515 13 H 3.969934 2.780454 2.138396 3.506227 4.638516 14 H 4.464787 3.508442 2.135978 2.812044 4.285161 15 H 4.726580 4.244924 2.792699 2.110374 3.493768 16 H 4.683753 4.592803 3.483231 2.110811 2.751415 17 S 2.687364 1.869166 2.688415 3.052296 2.684444 18 O 2.862638 2.679418 2.950935 2.415594 1.447280 19 O 3.898414 2.690387 2.961027 3.435982 3.558375 6 7 8 9 10 6 C 0.000000 7 H 2.151955 0.000000 8 H 3.362165 2.461287 0.000000 9 H 2.229750 4.347951 4.851252 0.000000 10 H 1.079709 2.594127 4.320008 2.519505 0.000000 11 C 3.579099 5.077267 4.659633 2.692982 4.237927 12 C 4.111174 4.226110 2.666813 4.702936 5.078709 13 H 4.769394 4.420272 2.487766 5.623443 5.749818 14 H 4.793765 5.152331 3.747580 5.028917 5.694136 15 H 4.399857 5.616455 4.971915 3.761329 5.072965 16 H 3.880788 5.652413 5.566794 2.490329 4.311593 17 S 3.036961 3.488887 2.476719 3.582720 4.001537 18 O 2.390435 3.860070 3.673408 2.010245 3.170847 19 O 4.255572 4.712218 3.042154 4.364384 5.271618 11 12 13 14 15 11 C 0.000000 12 C 3.036933 0.000000 13 H 4.113197 1.079801 0.000000 14 H 2.832442 1.081192 1.802918 0.000000 15 H 1.082292 2.824318 3.863635 2.256971 0.000000 16 H 1.080783 4.105671 5.183754 3.862338 1.791011 17 S 4.231226 3.717479 4.032366 4.572140 4.937006 18 O 3.409994 4.202539 4.874336 4.817558 4.365268 19 O 4.342192 3.583738 3.803529 4.282236 4.866532 16 17 18 19 16 H 0.000000 17 S 4.899910 0.000000 18 O 3.750848 1.707646 0.000000 19 O 5.109962 1.449833 2.575641 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 -0.314172 0.970712 1.716685 2 6 0 -0.448669 -0.412599 1.157889 3 6 0 0.859345 -0.831811 0.522783 4 6 0 1.371696 0.188032 -0.430270 5 6 0 0.449663 1.404443 -0.528668 6 6 0 0.160144 1.899758 0.879144 7 1 0 -0.592951 1.143316 2.747714 8 1 0 -0.826836 -1.151469 1.889113 9 1 0 0.795872 2.182382 -1.239289 10 1 0 0.324112 2.940147 1.116797 11 6 0 2.480542 0.083232 -1.152094 12 6 0 1.457143 -2.000772 0.805593 13 1 0 1.017196 -2.758796 1.436320 14 1 0 2.391512 -2.310982 0.358714 15 1 0 3.228962 -0.671007 -0.946306 16 1 0 2.894162 0.921046 -1.695304 17 16 0 -1.643929 -0.255830 -0.270592 18 8 0 -0.809132 0.979710 -1.102824 19 8 0 -1.568782 -1.480626 -1.042759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594288 1.1158547 0.9693191 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 352.7816815100 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.008253 -0.003763 0.011562 Ang= -1.68 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) = -0.271661190577E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9992 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 0.005393340 -0.003550033 -0.000924771 2 6 -0.000400950 -0.000956272 0.003710194 3 6 0.006413269 -0.001892777 0.003449744 4 6 0.002212588 -0.008880362 -0.010335738 5 6 0.001645293 -0.001416513 -0.002587698 6 6 -0.000949734 0.007410154 -0.001439000 7 1 0.000127481 -0.000759850 -0.000053652 8 1 -0.000262917 0.000553581 0.000064706 9 1 -0.000189973 -0.000889005 0.000370154 10 1 0.000147554 0.000799561 -0.000031889 11 6 -0.018895643 -0.006567906 0.025755437 12 6 -0.005403091 0.004392715 -0.009417682 13 1 -0.002167760 -0.000981766 0.001965163 14 1 -0.000547079 -0.000523496 -0.000079154 15 1 0.009076183 0.005478116 -0.005718977 16 1 0.006013845 0.007240640 -0.007132288 17 16 -0.005911534 0.001812800 0.000443751 18 8 -0.002965968 -0.001623176 0.002935833 19 8 0.006665096 0.000353587 -0.000974130 ------------------------------------------------------------------- Cartesian Forces: Max 0.025755437 RMS 0.005887579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011343094 RMS 0.002887112 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 DE= 5.03D-03 DEPred=-8.23D-04 R=-6.11D+00 Trust test=-6.11D+00 RLast= 5.43D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 0 1 0 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 -0.88710. Iteration 1 RMS(Cart)= 0.05177746 RMS(Int)= 0.00725469 Iteration 2 RMS(Cart)= 0.00742148 RMS(Int)= 0.00054546 Iteration 3 RMS(Cart)= 0.00012381 RMS(Int)= 0.00053186 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83074 -0.00298 -0.00964 0.00000 -0.00964 2.82110 R2 2.52798 0.00512 0.00821 0.00000 0.00821 2.53619 R3 2.04451 0.00064 0.00176 0.00000 0.00176 2.04627 R4 2.85967 -0.00242 -0.00036 0.00000 -0.00037 2.85931 R5 2.09037 -0.00061 -0.00102 0.00000 -0.00102 2.08935 R6 3.53221 0.00079 0.01689 0.00000 0.01688 3.54910 R7 2.80985 -0.00136 -0.00590 0.00000 -0.00590 2.80394 R8 2.53802 -0.01134 -0.01242 0.00000 -0.01242 2.52560 R9 2.89040 -0.00070 -0.00363 0.00000 -0.00363 2.88678 R10 2.50811 0.01133 0.01150 0.00000 0.01150 2.51961 R11 2.87281 -0.00438 -0.01043 0.00000 -0.01043 2.86238 R12 2.09584 -0.00067 -0.00438 0.00000 -0.00438 2.09146 R13 2.73496 -0.00335 0.00105 0.00000 0.00105 2.73601 R14 2.04036 -0.00010 -0.00113 0.00000 -0.00113 2.03923 R15 2.04524 0.00104 -0.00042 0.00000 -0.00042 2.04481 R16 2.04238 0.00131 0.00049 0.00000 0.00049 2.04287 R17 2.04053 -0.00048 0.00014 0.00000 0.00014 2.04067 R18 2.04316 -0.00060 -0.00147 0.00000 -0.00147 2.04168 R19 3.22698 -0.00029 -0.02026 0.00000 -0.02027 3.20672 R20 2.73979 0.00646 0.01189 0.00000 0.01189 2.75167 A1 2.02596 -0.00065 -0.00018 0.00000 -0.00017 2.02579 A2 2.07109 -0.00009 -0.00036 0.00000 -0.00037 2.07072 A3 2.18610 0.00074 0.00053 0.00000 0.00052 2.18662 A4 1.91216 0.00033 0.00255 0.00000 0.00255 1.91471 A5 1.98333 -0.00014 0.00530 0.00000 0.00530 1.98863 A6 1.83905 -0.00049 0.00304 0.00000 0.00305 1.84210 A7 1.96914 0.00049 0.00184 0.00000 0.00185 1.97099 A8 1.82887 -0.00074 -0.01364 0.00000 -0.01363 1.81524 A9 1.92048 0.00044 -0.00071 0.00000 -0.00072 1.91976 A10 1.95718 0.00096 0.00035 0.00000 0.00036 1.95754 A11 2.13823 0.00009 0.00349 0.00000 0.00349 2.14171 A12 2.18777 -0.00106 -0.00384 0.00000 -0.00385 2.18392 A13 1.95950 0.00001 0.00294 0.00000 0.00296 1.96246 A14 2.19236 -0.00025 -0.00014 0.00000 -0.00015 2.19222 A15 2.13109 0.00022 -0.00267 0.00000 -0.00268 2.12841 A16 1.89056 0.00009 0.00934 0.00000 0.00934 1.89990 A17 1.99422 0.00049 0.00054 0.00000 0.00053 1.99475 A18 1.89277 0.00012 0.00033 0.00000 0.00034 1.89311 A19 2.00895 -0.00070 -0.00735 0.00000 -0.00735 2.00160 A20 1.87271 -0.00014 -0.01654 0.00000 -0.01655 1.85617 A21 1.79586 0.00014 0.01244 0.00000 0.01244 1.80830 A22 2.00538 -0.00009 0.00095 0.00000 0.00095 2.00634 A23 2.19596 0.00087 0.00442 0.00000 0.00441 2.20038 A24 2.08158 -0.00078 -0.00524 0.00000 -0.00525 2.07633 A25 2.12863 0.00448 0.02055 0.00000 0.02369 2.15232 A26 2.13160 0.00451 0.02163 0.00000 0.02477 2.15637 A27 1.95104 -0.00169 0.02029 0.00000 0.02343 1.97447 A28 2.15634 -0.00005 0.00155 0.00000 0.00162 2.15796 A29 2.14999 0.00005 0.00448 0.00000 0.00455 2.15454 A30 1.97373 0.00021 -0.00333 0.00000 -0.00326 1.97047 A31 1.69162 -0.00045 -0.00170 0.00000 -0.00166 1.68996 A32 1.87866 0.00005 -0.02024 0.00000 -0.02023 1.85843 A33 1.90322 0.00131 0.05773 0.00000 0.05771 1.96093 A34 2.03106 0.00089 0.00582 0.00000 0.00587 2.03694 D1 0.90316 -0.00075 -0.00728 0.00000 -0.00729 0.89587 D2 3.12349 0.00007 0.00150 0.00000 0.00149 3.12498 D3 -1.05587 0.00020 0.00576 0.00000 0.00575 -1.05012 D4 -2.22980 -0.00060 -0.00535 0.00000 -0.00534 -2.23515 D5 -0.00947 0.00022 0.00343 0.00000 0.00343 -0.00603 D6 2.09435 0.00034 0.00770 0.00000 0.00770 2.10205 D7 0.03021 0.00015 0.00453 0.00000 0.00454 0.03475 D8 -3.13627 0.00034 0.01112 0.00000 0.01113 -3.12515 D9 -3.12065 -0.00001 0.00244 0.00000 0.00244 -3.11821 D10 -0.00396 0.00018 0.00903 0.00000 0.00903 0.00508 D11 -0.88704 0.00064 -0.00884 0.00000 -0.00884 -0.89588 D12 2.25998 0.00043 -0.00963 0.00000 -0.00963 2.25035 D13 -3.11533 0.00018 -0.01945 0.00000 -0.01945 -3.13478 D14 0.03169 -0.00003 -0.02024 0.00000 -0.02024 0.01145 D15 1.07863 -0.00015 -0.01100 0.00000 -0.01098 1.06765 D16 -2.05753 -0.00036 -0.01179 0.00000 -0.01178 -2.06931 D17 0.94304 0.00006 -0.02856 0.00000 -0.02857 0.91447 D18 2.90748 0.00131 0.02765 0.00000 0.02766 2.93514 D19 -1.07406 0.00021 -0.02683 0.00000 -0.02685 -1.10091 D20 0.89037 0.00147 0.02938 0.00000 0.02939 0.91976 D21 3.08763 -0.00017 -0.02071 0.00000 -0.02071 3.06692 D22 -1.23111 0.00108 0.03551 0.00000 0.03552 -1.19559 D23 0.00088 -0.00061 0.02192 0.00000 0.02192 0.02280 D24 -3.11791 0.00015 0.01414 0.00000 0.01415 -3.10377 D25 3.13686 -0.00039 0.02276 0.00000 0.02277 -3.12356 D26 0.01806 0.00037 0.01498 0.00000 0.01499 0.03305 D27 0.09132 -0.00246 -0.07940 0.00000 -0.07940 0.01192 D28 -3.14118 0.00051 -0.01268 0.00000 -0.01268 3.12932 D29 -3.04411 -0.00271 -0.08032 0.00000 -0.08032 -3.12442 D30 0.00658 0.00027 -0.01360 0.00000 -0.01360 -0.00702 D31 0.88719 0.00051 -0.02247 0.00000 -0.02247 0.86472 D32 -3.13142 0.00003 -0.02398 0.00000 -0.02399 3.12778 D33 -1.13994 0.00057 -0.00806 0.00000 -0.00807 -1.14801 D34 -2.27628 -0.00023 -0.01499 0.00000 -0.01498 -2.29127 D35 -0.01171 -0.00071 -0.01650 0.00000 -0.01650 -0.02821 D36 1.97977 -0.00018 -0.00058 0.00000 -0.00058 1.97919 D37 -0.24081 0.00995 0.23956 0.00000 0.23957 -0.00124 D38 -2.95120 -0.01051 -0.19889 0.00000 -0.19890 3.13309 D39 2.92569 0.01078 0.23102 0.00000 0.23102 -3.12647 D40 0.21531 -0.00967 -0.20743 0.00000 -0.20745 0.00786 D41 -0.93517 0.00036 0.00863 0.00000 0.00863 -0.92654 D42 2.22956 0.00016 0.00241 0.00000 0.00240 2.23197 D43 3.09165 0.00018 0.00572 0.00000 0.00572 3.09737 D44 -0.02680 -0.00002 -0.00051 0.00000 -0.00051 -0.02731 D45 1.10492 0.00048 0.00499 0.00000 0.00502 1.10994 D46 -2.01353 0.00028 -0.00123 0.00000 -0.00121 -2.01474 D47 1.00916 -0.00095 -0.03717 0.00000 -0.03715 0.97200 D48 -1.02948 -0.00104 -0.03954 0.00000 -0.03953 -1.06901 D49 3.12764 -0.00024 -0.02970 0.00000 -0.02970 3.09794 D50 0.05002 0.00045 0.04552 0.00000 0.04552 0.09554 D51 -1.89424 0.00024 0.05268 0.00000 0.05269 -1.84155 Item Value Threshold Converged? Maximum Force 0.011343 0.000450 NO RMS Force 0.002887 0.000300 NO Maximum Displacement 0.233519 0.001800 NO RMS Displacement 0.055553 0.001200 NO Predicted change in Energy=-1.851175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773282 0.941435 0.076490 2 6 0 0.698346 1.129266 -0.089827 3 6 0 1.195591 2.162427 0.897462 4 6 0 0.401232 3.414564 0.844911 5 6 0 -0.739568 3.339322 -0.168264 6 6 0 -1.515825 2.059317 0.062717 7 1 0 -1.156933 -0.062727 0.206933 8 1 0 1.277367 0.187957 -0.056554 9 1 0 -1.361179 4.253400 -0.222681 10 1 0 -2.586915 2.112162 0.182961 11 6 0 0.631678 4.510952 1.567804 12 6 0 2.236710 1.945558 1.706933 13 1 0 2.808018 1.029215 1.714386 14 1 0 2.608476 2.678479 2.408293 15 1 0 1.441021 4.593232 2.281292 16 1 0 0.034828 5.409528 1.497218 17 16 0 0.914297 1.957281 -1.761658 18 8 0 -0.168747 3.236091 -1.494814 19 8 0 2.297763 2.407172 -1.824178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492860 0.000000 3 C 2.457901 1.513081 0.000000 4 C 2.843646 2.486885 1.483784 0.000000 5 C 2.410582 2.637821 2.503137 1.527616 0.000000 6 C 1.342096 2.406412 2.838874 2.474598 1.514708 7 H 1.082841 2.225079 3.310969 3.863477 3.448029 8 H 2.188741 1.105638 2.194394 3.462838 3.743208 9 H 3.377016 3.744263 3.487687 2.224746 1.106752 10 H 2.161297 3.439977 3.849726 3.326177 2.245433 11 C 4.115748 3.766693 2.506576 1.333321 2.503391 12 C 3.567444 2.502247 1.336489 2.504004 3.783804 13 H 3.939051 2.777753 2.133415 3.498356 4.633178 14 H 4.459924 3.505604 2.131940 2.803197 4.276069 15 H 4.806237 4.262960 2.807852 2.129227 3.511066 16 H 4.757664 4.612983 3.500106 2.130643 2.767539 17 S 2.694188 1.878101 2.681815 3.030035 2.680338 18 O 2.846033 2.676668 2.955868 2.414755 1.447835 19 O 3.897723 2.683123 2.946526 3.425742 3.582784 6 7 8 9 10 6 C 0.000000 7 H 2.157006 0.000000 8 H 3.364244 2.461318 0.000000 9 H 2.217965 4.342262 4.849469 0.000000 10 H 1.079113 2.602992 4.323495 2.500375 0.000000 11 C 3.589926 5.096042 4.663018 2.691403 4.246331 12 C 4.098525 4.219008 2.668218 4.689813 5.061384 13 H 4.741808 4.380136 2.487336 5.615141 5.711685 14 H 4.784867 5.151555 3.748337 5.016031 5.680221 15 H 4.481712 5.721039 4.989865 3.773287 5.175227 16 H 3.960585 5.747235 5.587747 2.498704 4.412872 17 S 3.040436 3.499396 2.483889 3.580280 4.007994 18 O 2.371776 3.841179 3.667555 2.018696 3.150505 19 O 4.269056 4.707520 3.015065 4.400138 5.289208 11 12 13 14 15 11 C 0.000000 12 C 3.029311 0.000000 13 H 4.108581 1.079877 0.000000 14 H 2.823493 1.080412 1.800388 0.000000 15 H 1.082068 2.823683 3.859052 2.246188 0.000000 16 H 1.081042 4.109909 5.188920 3.861652 1.805129 17 S 4.205523 3.712147 4.065756 4.558384 4.855010 18 O 3.412562 4.207479 4.902081 4.822670 4.323443 19 O 4.325191 3.561679 3.831523 4.252525 4.729456 16 17 18 19 16 H 0.000000 17 S 4.828224 0.000000 18 O 3.703718 1.696922 0.000000 19 O 5.016641 1.456122 2.622835 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 -0.361497 0.982626 1.707094 2 6 0 -0.456167 -0.404262 1.162842 3 6 0 0.867869 -0.802643 0.548322 4 6 0 1.363919 0.209271 -0.416862 5 6 0 0.432917 1.415359 -0.527309 6 6 0 0.111917 1.915223 0.866045 7 1 0 -0.662915 1.159756 2.731944 8 1 0 -0.834431 -1.146595 1.889679 9 1 0 0.781174 2.196511 -1.229746 10 1 0 0.260453 2.959534 1.093725 11 6 0 2.479634 0.110638 -1.140185 12 6 0 1.492172 -1.943880 0.854959 13 1 0 1.101236 -2.671421 1.550652 14 1 0 2.432020 -2.245188 0.415427 15 1 0 3.147578 -0.739167 -1.089644 16 1 0 2.806279 0.866409 -1.840731 17 16 0 -1.622518 -0.290481 -0.304790 18 8 0 -0.821285 0.975519 -1.101544 19 8 0 -1.510676 -1.553787 -1.020219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3500212 1.1228431 0.9738394 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 352.8677857045 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000980 -0.000314 0.001337 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.007274 0.003447 -0.010223 Ang= 1.49 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) = -0.322770998980E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605485 -0.000453333 -0.000510123 2 6 0.001075369 -0.000035697 0.002060695 3 6 0.000786378 -0.001365269 0.000033490 4 6 -0.000101307 0.000374349 -0.001178946 5 6 0.000558320 -0.001450938 -0.000643263 6 6 -0.000094714 0.000994605 0.000853597 7 1 -0.000102852 -0.000087423 -0.000193732 8 1 -0.000260746 0.000509432 -0.000045370 9 1 -0.000100291 0.000460156 -0.000446941 10 1 -0.000207229 -0.000121909 -0.000298181 11 6 -0.000304804 -0.000273323 0.000481206 12 6 -0.001191773 0.000306354 -0.001558577 13 1 -0.000305150 -0.000108665 0.000067415 14 1 -0.000068334 0.000124196 -0.000019735 15 1 -0.000009800 0.000091327 0.000060488 16 1 0.000198893 0.000133093 -0.000146344 17 16 -0.000022583 -0.001338456 0.000005635 18 8 -0.000222142 0.001632164 0.001722724 19 8 -0.000232718 0.000609337 -0.000244038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060695 RMS 0.000704532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186665 RMS 0.000395291 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 ITU= 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00677 0.00943 0.01128 0.01621 Eigenvalues --- 0.01736 0.01857 0.02195 0.02734 0.03272 Eigenvalues --- 0.04165 0.04265 0.04510 0.05577 0.06362 Eigenvalues --- 0.06876 0.07768 0.10404 0.11236 0.11473 Eigenvalues --- 0.12372 0.15023 0.15521 0.15993 0.15996 Eigenvalues --- 0.16002 0.16048 0.16518 0.17873 0.19632 Eigenvalues --- 0.20523 0.24543 0.24993 0.26455 0.28052 Eigenvalues --- 0.32599 0.33358 0.33687 0.33737 0.34070 Eigenvalues --- 0.36918 0.37153 0.37226 0.37229 0.39871 Eigenvalues --- 0.41539 0.42282 0.45986 0.47886 0.72429 Eigenvalues --- 0.74379 RFO step: Lambda=-1.24113635D-04 EMin= 2.44892183D-03 Quartic linear search produced a step of 0.00357. Iteration 1 RMS(Cart)= 0.01040672 RMS(Int)= 0.00015304 Iteration 2 RMS(Cart)= 0.00017297 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82110 -0.00016 0.00000 0.00116 0.00116 2.82226 R2 2.53619 0.00080 0.00000 0.00049 0.00049 2.53668 R3 2.04627 0.00009 0.00000 0.00003 0.00002 2.04630 R4 2.85931 -0.00175 0.00000 -0.00276 -0.00276 2.85655 R5 2.08935 -0.00057 0.00000 -0.00104 -0.00104 2.08831 R6 3.54910 0.00010 -0.00001 -0.00080 -0.00081 3.54829 R7 2.80394 0.00026 0.00000 0.00119 0.00119 2.80513 R8 2.52560 -0.00219 0.00001 -0.00203 -0.00202 2.52358 R9 2.88678 -0.00066 0.00000 -0.00174 -0.00174 2.88503 R10 2.51961 0.00015 -0.00001 0.00006 0.00005 2.51966 R11 2.86238 -0.00016 0.00000 0.00166 0.00167 2.86406 R12 2.09146 0.00046 0.00000 0.00188 0.00188 2.09334 R13 2.73601 -0.00162 0.00000 -0.00901 -0.00901 2.72701 R14 2.03923 0.00017 0.00000 0.00065 0.00065 2.03988 R15 2.04481 0.00004 0.00000 0.00006 0.00006 2.04487 R16 2.04287 0.00001 0.00000 -0.00012 -0.00012 2.04275 R17 2.04067 -0.00007 0.00000 -0.00011 -0.00011 2.04057 R18 2.04168 0.00005 0.00000 0.00038 0.00038 2.04207 R19 3.20672 0.00058 0.00001 0.00568 0.00570 3.21242 R20 2.75167 -0.00002 -0.00001 -0.00053 -0.00054 2.75114 A1 2.02579 -0.00007 0.00000 -0.00030 -0.00031 2.02548 A2 2.07072 0.00009 0.00000 0.00048 0.00048 2.07120 A3 2.18662 -0.00002 0.00000 -0.00017 -0.00017 2.18645 A4 1.91471 0.00020 0.00000 0.00082 0.00083 1.91554 A5 1.98863 0.00006 0.00000 -0.00035 -0.00035 1.98828 A6 1.84210 -0.00029 0.00000 -0.00571 -0.00573 1.83637 A7 1.97099 0.00008 0.00000 0.00137 0.00136 1.97235 A8 1.81524 -0.00028 0.00001 0.00268 0.00268 1.81792 A9 1.91976 0.00018 0.00000 0.00098 0.00099 1.92075 A10 1.95754 0.00037 0.00000 0.00148 0.00148 1.95902 A11 2.14171 -0.00037 0.00000 -0.00128 -0.00129 2.14042 A12 2.18392 0.00000 0.00000 -0.00019 -0.00019 2.18373 A13 1.96246 -0.00001 0.00000 -0.00047 -0.00049 1.96196 A14 2.19222 -0.00010 0.00000 -0.00012 -0.00014 2.19208 A15 2.12841 0.00011 0.00000 0.00075 0.00073 2.12914 A16 1.89990 -0.00004 0.00000 -0.00109 -0.00108 1.89882 A17 1.99475 0.00016 0.00000 0.00050 0.00049 1.99524 A18 1.89311 -0.00017 0.00000 -0.00306 -0.00308 1.89003 A19 2.00160 0.00010 0.00000 0.00194 0.00194 2.00353 A20 1.85617 0.00028 0.00001 0.00648 0.00648 1.86265 A21 1.80830 -0.00034 -0.00001 -0.00471 -0.00470 1.80359 A22 2.00634 -0.00008 0.00000 0.00038 0.00037 2.00671 A23 2.20038 -0.00006 0.00000 -0.00150 -0.00151 2.19886 A24 2.07633 0.00013 0.00000 0.00100 0.00099 2.07733 A25 2.15232 0.00009 0.00000 0.00034 0.00032 2.15264 A26 2.15637 0.00003 0.00000 -0.00022 -0.00023 2.15614 A27 1.97447 -0.00012 0.00000 -0.00017 -0.00019 1.97429 A28 2.15796 -0.00014 0.00000 -0.00076 -0.00076 2.15720 A29 2.15454 -0.00007 0.00000 -0.00102 -0.00102 2.15351 A30 1.97047 0.00021 0.00000 0.00175 0.00175 1.97222 A31 1.68996 0.00002 0.00000 0.00119 0.00114 1.69109 A32 1.85843 0.00050 0.00001 0.00668 0.00669 1.86512 A33 1.96093 -0.00064 -0.00003 -0.01567 -0.01567 1.94526 A34 2.03694 0.00003 0.00000 -0.00074 -0.00081 2.03613 D1 0.89587 -0.00038 0.00000 -0.00354 -0.00353 0.89234 D2 3.12498 -0.00007 0.00000 -0.00128 -0.00128 3.12371 D3 -1.05012 -0.00001 0.00000 -0.00416 -0.00415 -1.05427 D4 -2.23515 -0.00030 0.00000 -0.00412 -0.00413 -2.23927 D5 -0.00603 0.00002 0.00000 -0.00186 -0.00187 -0.00790 D6 2.10205 0.00008 0.00000 -0.00475 -0.00474 2.09731 D7 0.03475 0.00027 0.00000 0.00314 0.00314 0.03789 D8 -3.12515 0.00007 -0.00001 -0.00464 -0.00465 -3.12980 D9 -3.11821 0.00018 0.00000 0.00378 0.00377 -3.11444 D10 0.00508 -0.00002 0.00000 -0.00401 -0.00401 0.00106 D11 -0.89588 0.00015 0.00000 0.00241 0.00241 -0.89347 D12 2.25035 0.00020 0.00000 0.00114 0.00115 2.25150 D13 -3.13478 -0.00015 0.00001 0.00112 0.00113 -3.13365 D14 0.01145 -0.00011 0.00001 -0.00015 -0.00014 0.01131 D15 1.06765 -0.00023 0.00001 -0.00244 -0.00246 1.06518 D16 -2.06931 -0.00019 0.00001 -0.00372 -0.00373 -2.07304 D17 0.91447 0.00024 0.00001 0.01240 0.01241 0.92687 D18 2.93514 -0.00030 -0.00001 -0.00221 -0.00223 2.93291 D19 -1.10091 0.00026 0.00001 0.01267 0.01269 -1.08822 D20 0.91976 -0.00028 -0.00001 -0.00193 -0.00195 0.91781 D21 3.06692 0.00024 0.00001 0.00901 0.00901 3.07594 D22 -1.19559 -0.00031 -0.00002 -0.00559 -0.00562 -1.20121 D23 0.02280 -0.00003 -0.00001 -0.00226 -0.00228 0.02052 D24 -3.10377 -0.00013 -0.00001 -0.01461 -0.01461 -3.11838 D25 -3.12356 -0.00007 -0.00001 -0.00095 -0.00098 -3.12454 D26 0.03305 -0.00018 -0.00001 -0.01331 -0.01331 0.01974 D27 0.01192 -0.00026 0.00004 -0.00093 -0.00090 0.01102 D28 3.12932 -0.00004 0.00001 -0.00288 -0.00288 3.12644 D29 -3.12442 -0.00021 0.00004 -0.00238 -0.00234 -3.12676 D30 -0.00702 0.00001 0.00001 -0.00433 -0.00432 -0.01134 D31 0.86472 -0.00007 0.00001 0.00167 0.00168 0.86641 D32 3.12778 0.00017 0.00001 0.00378 0.00380 3.13158 D33 -1.14801 -0.00028 0.00000 -0.00377 -0.00375 -1.15176 D34 -2.29127 0.00003 0.00001 0.01350 0.01350 -2.27776 D35 -0.02821 0.00027 0.00001 0.01561 0.01562 -0.01259 D36 1.97919 -0.00018 0.00000 0.00806 0.00807 1.98726 D37 -0.00124 0.00004 -0.00011 -0.02298 -0.02310 -0.02433 D38 3.13309 -0.00017 0.00009 -0.03305 -0.03296 3.10013 D39 -3.12647 -0.00007 -0.00011 -0.03643 -0.03653 3.12019 D40 0.00786 -0.00029 0.00009 -0.04650 -0.04640 -0.03854 D41 -0.92654 0.00014 0.00000 -0.00229 -0.00230 -0.92884 D42 2.23197 0.00033 0.00000 0.00493 0.00493 2.23690 D43 3.09737 -0.00013 0.00000 -0.00361 -0.00362 3.09375 D44 -0.02731 0.00006 0.00000 0.00361 0.00362 -0.02370 D45 1.10994 0.00006 0.00000 -0.00298 -0.00301 1.10693 D46 -2.01474 0.00025 0.00000 0.00424 0.00422 -2.01052 D47 0.97200 0.00012 0.00002 0.01604 0.01604 0.98805 D48 -1.06901 0.00011 0.00002 0.01544 0.01546 -1.05356 D49 3.09794 0.00004 0.00001 0.01255 0.01258 3.11052 D50 0.09554 -0.00027 -0.00002 -0.01804 -0.01807 0.07747 D51 -1.84155 -0.00065 -0.00002 -0.02160 -0.02162 -1.86317 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.057349 0.001800 NO RMS Displacement 0.010411 0.001200 NO Predicted change in Energy=-6.260680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771829 0.941205 0.079144 2 6 0 0.700606 1.128067 -0.086626 3 6 0 1.198013 2.163365 0.896095 4 6 0 0.403633 3.416196 0.842657 5 6 0 -0.736299 3.339879 -0.170026 6 6 0 -1.513370 2.060056 0.065003 7 1 0 -1.156794 -0.062557 0.208905 8 1 0 1.278454 0.186743 -0.051797 9 1 0 -1.356540 4.255836 -0.228604 10 1 0 -2.585324 2.112036 0.180941 11 6 0 0.626452 4.508266 1.574471 12 6 0 2.238880 1.947588 1.704416 13 1 0 2.808247 1.030117 1.713517 14 1 0 2.612989 2.683609 2.401584 15 1 0 1.415417 4.579379 2.311640 16 1 0 0.048719 5.417225 1.482095 17 16 0 0.907616 1.948888 -1.762651 18 8 0 -0.163034 3.240982 -1.490645 19 8 0 2.287043 2.407751 -1.840693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493473 0.000000 3 C 2.457918 1.511620 0.000000 4 C 2.844335 2.487427 1.484413 0.000000 5 C 2.411843 2.638894 2.502472 1.526695 0.000000 6 C 1.342353 2.406924 2.837778 2.473612 1.515594 7 H 1.082854 2.225951 3.312412 3.865009 3.449199 8 H 2.188612 1.105085 2.193628 3.463341 3.743725 9 H 3.379849 3.746324 3.488428 2.225040 1.107749 10 H 2.161012 3.440512 3.850678 3.327547 2.247147 11 C 4.112799 3.767026 2.507078 1.333348 2.503096 12 C 3.566327 2.499146 1.335420 2.503512 3.782023 13 H 3.936499 2.773492 2.131967 3.497705 4.631041 14 H 4.459450 3.502586 2.130565 2.801463 4.273360 15 H 4.796290 4.263119 2.808586 2.129463 3.510686 16 H 4.761966 4.613319 3.500268 2.130484 2.767874 17 S 2.688526 1.877674 2.683143 3.032263 2.678389 18 O 2.850236 2.679842 2.951311 2.407511 1.443069 19 O 3.897850 2.689076 2.955625 3.429951 3.577791 6 7 8 9 10 6 C 0.000000 7 H 2.157161 0.000000 8 H 3.364109 2.461818 0.000000 9 H 2.220867 4.345093 4.850977 0.000000 10 H 1.079458 2.601986 4.323159 2.504699 0.000000 11 C 3.584838 5.092854 4.663198 2.692036 4.242565 12 C 4.096304 4.219933 2.665948 4.689522 5.061716 13 H 4.738644 4.379422 2.483522 5.614495 5.710512 14 H 4.782809 5.153691 3.746252 5.014673 5.681585 15 H 4.469022 5.708356 4.989975 3.773760 5.160775 16 H 3.964700 5.753458 5.587756 2.500014 4.422156 17 S 3.035433 3.492096 2.483887 3.577948 4.000600 18 O 2.374455 3.845699 3.671042 2.011749 3.152176 19 O 4.265643 4.707790 3.024943 4.392032 5.283410 11 12 13 14 15 11 C 0.000000 12 C 3.028842 0.000000 13 H 4.108173 1.079822 0.000000 14 H 2.821315 1.080614 1.801554 0.000000 15 H 1.082101 2.823674 3.859402 2.244151 0.000000 16 H 1.080978 4.109089 5.187992 3.859222 1.804991 17 S 4.214955 3.713868 4.066974 4.559491 4.876186 18 O 3.409433 4.201247 4.897253 4.813150 4.328994 19 O 4.339709 3.575174 3.847329 4.263713 4.766295 16 17 18 19 16 H 0.000000 17 S 4.826535 0.000000 18 O 3.690265 1.699937 0.000000 19 O 5.010783 1.455838 2.611453 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 -0.356269 0.973023 1.711850 2 6 0 -0.453049 -0.412320 1.162378 3 6 0 0.867003 -0.809180 0.541927 4 6 0 1.363772 0.206530 -0.419861 5 6 0 0.434485 1.413358 -0.523726 6 6 0 0.118348 1.907895 0.873598 7 1 0 -0.657579 1.147469 2.737206 8 1 0 -0.830785 -1.156344 1.886917 9 1 0 0.780707 2.196568 -1.226449 10 1 0 0.264225 2.952105 1.105060 11 6 0 2.485530 0.115167 -1.134793 12 6 0 1.489139 -1.952110 0.841936 13 1 0 1.098370 -2.680651 1.536588 14 1 0 2.425905 -2.254100 0.395841 15 1 0 3.169307 -0.720543 -1.064216 16 1 0 2.797433 0.859156 -1.854314 17 16 0 -1.626312 -0.282477 -0.297846 18 8 0 -0.813348 0.975705 -1.101497 19 8 0 -1.526695 -1.535479 -1.032372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3536378 1.1198034 0.9736694 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 352.8866754495 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002583 -0.000554 0.001534 Ang= -0.35 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) = -0.323026708882E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500218 -0.000002495 -0.000290442 2 6 0.000181176 -0.000104274 0.001110891 3 6 -0.000443313 -0.000721119 0.000099142 4 6 -0.000258333 -0.000180369 0.000509521 5 6 0.000158090 -0.000546111 0.000177994 6 6 0.000042922 0.000815366 0.000071519 7 1 -0.000042807 -0.000052743 -0.000110595 8 1 -0.000081509 0.000305670 -0.000021367 9 1 -0.000318151 0.000132474 0.000074041 10 1 0.000028315 0.000054049 -0.000077991 11 6 0.000280279 -0.000070378 -0.000088513 12 6 0.000032264 0.000340912 -0.000764659 13 1 -0.000135522 -0.000080849 0.000170899 14 1 -0.000016726 -0.000041667 0.000080088 15 1 0.000340475 0.000286196 -0.000408320 16 1 -0.000451903 -0.000176689 0.000541590 17 16 -0.000005443 -0.000581593 0.000070546 18 8 -0.000029972 0.000470449 -0.000955942 19 8 0.000219939 0.000153172 -0.000188403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110891 RMS 0.000358151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824957 RMS 0.000214971 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 DE= -2.56D-05 DEPred=-6.26D-05 R= 4.08D-01 Trust test= 4.08D-01 RLast= 9.36D-02 DXMaxT set to 6.00D-01 ITU= 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00379 0.00699 0.00933 0.01174 0.01652 Eigenvalues --- 0.01747 0.01865 0.02196 0.02680 0.03059 Eigenvalues --- 0.04045 0.04348 0.04409 0.05522 0.06392 Eigenvalues --- 0.06909 0.07722 0.10393 0.10776 0.11606 Eigenvalues --- 0.12412 0.15037 0.15459 0.15990 0.16001 Eigenvalues --- 0.16005 0.16093 0.16495 0.17795 0.20228 Eigenvalues --- 0.20766 0.24527 0.25031 0.26512 0.27397 Eigenvalues --- 0.32637 0.33245 0.33694 0.33740 0.34108 Eigenvalues --- 0.36917 0.37151 0.37227 0.37230 0.39864 Eigenvalues --- 0.41515 0.42331 0.46090 0.47855 0.72584 Eigenvalues --- 0.74701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.32437714D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62899 0.37101 Iteration 1 RMS(Cart)= 0.02614823 RMS(Int)= 0.00092575 Iteration 2 RMS(Cart)= 0.00094920 RMS(Int)= 0.00005685 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00005684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82226 -0.00029 -0.00043 0.00319 0.00273 2.82499 R2 2.53668 0.00036 -0.00018 0.00046 0.00027 2.53695 R3 2.04630 0.00005 -0.00001 -0.00009 -0.00010 2.04620 R4 2.85655 -0.00070 0.00102 -0.00983 -0.00880 2.84775 R5 2.08831 -0.00030 0.00039 -0.00244 -0.00205 2.08626 R6 3.54829 0.00019 0.00030 -0.00581 -0.00551 3.54278 R7 2.80513 0.00001 -0.00044 0.00307 0.00261 2.80774 R8 2.52358 -0.00044 0.00075 -0.00406 -0.00331 2.52027 R9 2.88503 0.00020 0.00065 -0.00303 -0.00241 2.88263 R10 2.51966 0.00008 -0.00002 -0.00286 -0.00288 2.51679 R11 2.86406 -0.00067 -0.00062 0.00278 0.00218 2.86623 R12 2.09334 0.00028 -0.00070 0.00451 0.00381 2.09715 R13 2.72701 0.00082 0.00334 -0.01819 -0.01485 2.71216 R14 2.03988 -0.00003 -0.00024 0.00143 0.00119 2.04107 R15 2.04487 -0.00001 -0.00002 0.00028 0.00026 2.04514 R16 2.04275 0.00005 0.00004 -0.00019 -0.00015 2.04260 R17 2.04057 0.00000 0.00004 -0.00034 -0.00030 2.04027 R18 2.04207 0.00002 -0.00014 0.00112 0.00098 2.04304 R19 3.21242 0.00038 -0.00211 0.01565 0.01356 3.22597 R20 2.75114 0.00027 0.00020 -0.00161 -0.00141 2.74973 A1 2.02548 0.00005 0.00012 -0.00006 0.00001 2.02549 A2 2.07120 -0.00001 -0.00018 0.00067 0.00052 2.07172 A3 2.18645 -0.00004 0.00006 -0.00059 -0.00051 2.18594 A4 1.91554 0.00001 -0.00031 0.00357 0.00330 1.91884 A5 1.98828 0.00015 0.00013 -0.00079 -0.00066 1.98762 A6 1.83637 -0.00019 0.00213 -0.01415 -0.01212 1.82425 A7 1.97235 -0.00003 -0.00050 0.00199 0.00146 1.97380 A8 1.81792 0.00016 -0.00100 0.00616 0.00516 1.82308 A9 1.92075 -0.00011 -0.00037 0.00269 0.00236 1.92311 A10 1.95902 0.00022 -0.00055 0.00379 0.00319 1.96221 A11 2.14042 -0.00012 0.00048 -0.00394 -0.00344 2.13698 A12 2.18373 -0.00010 0.00007 0.00015 0.00024 2.18398 A13 1.96196 -0.00009 0.00018 -0.00106 -0.00096 1.96100 A14 2.19208 -0.00009 0.00005 -0.00111 -0.00102 2.19106 A15 2.12914 0.00017 -0.00027 0.00220 0.00196 2.13111 A16 1.89882 -0.00009 0.00040 -0.00409 -0.00363 1.89520 A17 1.99524 0.00012 -0.00018 0.00272 0.00252 1.99775 A18 1.89003 0.00016 0.00114 -0.00691 -0.00587 1.88416 A19 2.00353 -0.00012 -0.00072 0.00523 0.00450 2.00803 A20 1.86265 -0.00005 -0.00240 0.01572 0.01330 1.87595 A21 1.80359 -0.00002 0.00174 -0.01261 -0.01082 1.79277 A22 2.00671 0.00003 -0.00014 0.00074 0.00056 2.00727 A23 2.19886 0.00005 0.00056 -0.00367 -0.00312 2.19574 A24 2.07733 -0.00008 -0.00037 0.00259 0.00221 2.07954 A25 2.15264 0.00008 -0.00012 0.00080 0.00061 2.15325 A26 2.15614 0.00002 0.00009 -0.00054 -0.00052 2.15562 A27 1.97429 -0.00010 0.00007 0.00001 0.00001 1.97429 A28 2.15720 -0.00001 0.00028 -0.00192 -0.00163 2.15556 A29 2.15351 0.00005 0.00038 -0.00279 -0.00241 2.15110 A30 1.97222 -0.00003 -0.00065 0.00468 0.00403 1.97625 A31 1.69109 0.00014 -0.00042 0.00347 0.00279 1.69389 A32 1.86512 0.00019 -0.00248 0.01928 0.01683 1.88195 A33 1.94526 -0.00012 0.00581 -0.04497 -0.03903 1.90622 A34 2.03613 -0.00036 0.00030 -0.00343 -0.00344 2.03268 D1 0.89234 -0.00013 0.00131 -0.00744 -0.00612 0.88622 D2 3.12371 -0.00004 0.00047 -0.00238 -0.00188 3.12182 D3 -1.05427 -0.00021 0.00154 -0.00908 -0.00747 -1.06173 D4 -2.23927 -0.00006 0.00153 -0.00997 -0.00846 -2.24773 D5 -0.00790 0.00003 0.00069 -0.00490 -0.00422 -0.01213 D6 2.09731 -0.00015 0.00176 -0.01160 -0.00981 2.08750 D7 0.03789 0.00009 -0.00116 0.00392 0.00272 0.04060 D8 -3.12980 0.00010 0.00173 -0.01190 -0.01021 -3.14001 D9 -3.11444 0.00001 -0.00140 0.00664 0.00524 -3.10920 D10 0.00106 0.00002 0.00149 -0.00918 -0.00769 -0.00663 D11 -0.89347 0.00022 -0.00090 0.01331 0.01241 -0.88106 D12 2.25150 0.00022 -0.00043 0.01542 0.01500 2.26650 D13 -3.13365 0.00003 -0.00042 0.00985 0.00940 -3.12426 D14 0.01131 0.00003 0.00005 0.01195 0.01199 0.02330 D15 1.06518 0.00008 0.00091 0.00167 0.00248 1.06766 D16 -2.07304 0.00008 0.00138 0.00378 0.00507 -2.06797 D17 0.92687 0.00003 -0.00460 0.03211 0.02752 0.95439 D18 2.93291 0.00001 0.00083 -0.00983 -0.00905 2.92387 D19 -1.08822 0.00003 -0.00471 0.03133 0.02666 -1.06157 D20 0.91781 0.00001 0.00072 -0.01061 -0.00991 0.90791 D21 3.07594 0.00003 -0.00334 0.02400 0.02066 3.09660 D22 -1.20121 0.00001 0.00208 -0.01794 -0.01590 -1.21711 D23 0.02052 -0.00012 0.00084 -0.01550 -0.01470 0.00583 D24 -3.11838 -0.00004 0.00542 -0.02941 -0.02398 3.14082 D25 -3.12454 -0.00012 0.00036 -0.01768 -0.01738 3.14127 D26 0.01974 -0.00004 0.00494 -0.03159 -0.02667 -0.00693 D27 0.01102 -0.00020 0.00033 0.00042 0.00075 0.01177 D28 3.12644 0.00007 0.00107 -0.00105 0.00001 3.12646 D29 -3.12676 -0.00020 0.00087 0.00280 0.00367 -3.12309 D30 -0.01134 0.00007 0.00160 0.00133 0.00294 -0.00840 D31 0.86641 0.00007 -0.00062 0.01076 0.01014 0.87655 D32 3.13158 -0.00007 -0.00141 0.01658 0.01521 -3.13640 D33 -1.15176 0.00009 0.00139 -0.00195 -0.00050 -1.15226 D34 -2.27776 0.00000 -0.00501 0.02408 0.01906 -2.25870 D35 -0.01259 -0.00014 -0.00580 0.02991 0.02412 0.01153 D36 1.98726 0.00001 -0.00299 0.01138 0.00841 1.99567 D37 -0.02433 0.00047 0.00857 0.07601 0.08456 0.06023 D38 3.10013 0.00057 0.01223 0.09704 0.10926 -3.07380 D39 3.12019 0.00055 0.01355 0.06086 0.07443 -3.08857 D40 -0.03854 0.00066 0.01721 0.08189 0.09912 0.06059 D41 -0.92884 0.00005 0.00085 -0.00383 -0.00299 -0.93183 D42 2.23690 0.00004 -0.00183 0.01090 0.00910 2.24600 D43 3.09375 0.00006 0.00134 -0.00827 -0.00696 3.08679 D44 -0.02370 0.00005 -0.00134 0.00646 0.00513 -0.01857 D45 1.10693 0.00017 0.00112 -0.00565 -0.00466 1.10227 D46 -2.01052 0.00016 -0.00157 0.00908 0.00743 -2.00309 D47 0.98805 -0.00015 -0.00595 0.04050 0.03447 1.02252 D48 -1.05356 -0.00010 -0.00573 0.04053 0.03475 -1.01880 D49 3.11052 0.00006 -0.00467 0.03358 0.02893 3.13945 D50 0.07747 -0.00004 0.00670 -0.04814 -0.04149 0.03597 D51 -1.86317 -0.00029 0.00802 -0.05850 -0.05048 -1.91365 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.146841 0.001800 NO RMS Displacement 0.026172 0.001200 NO Predicted change in Energy=-1.207260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774401 0.945682 0.083866 2 6 0 0.701499 1.124046 -0.073265 3 6 0 1.199770 2.163665 0.897231 4 6 0 0.405830 3.418290 0.841023 5 6 0 -0.725018 3.344083 -0.180048 6 6 0 -1.509882 2.068525 0.059654 7 1 0 -1.166320 -0.055331 0.213591 8 1 0 1.273022 0.180565 -0.028329 9 1 0 -1.338131 4.266101 -0.254580 10 1 0 -2.583947 2.122675 0.159836 11 6 0 0.618312 4.502803 1.584289 12 6 0 2.244685 1.951894 1.698469 13 1 0 2.813717 1.034388 1.705892 14 1 0 2.621475 2.692966 2.389619 15 1 0 1.442085 4.595676 2.279999 16 1 0 -0.017105 5.376867 1.559800 17 16 0 0.901865 1.922181 -1.757770 18 8 0 -0.136686 3.249443 -1.485707 19 8 0 2.272106 2.400112 -1.864145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494920 0.000000 3 C 2.458129 1.506965 0.000000 4 C 2.842538 2.487347 1.485794 0.000000 5 C 2.413382 2.641006 2.501745 1.525421 0.000000 6 C 1.342494 2.408300 2.837746 2.470294 1.516745 7 H 1.082800 2.227547 3.315070 3.864113 3.450465 8 H 2.188592 1.104000 2.189684 3.462753 3.744734 9 H 3.384895 3.750396 3.491110 2.227225 1.109766 10 H 2.159985 3.441765 3.855119 3.328873 2.250105 11 C 4.104147 3.764359 2.506334 1.331826 2.502009 12 C 3.568514 2.491144 1.333670 2.503382 3.779703 13 H 3.938709 2.763133 2.129324 3.496986 4.627538 14 H 4.461107 3.494798 2.128056 2.798808 4.269210 15 H 4.801903 4.258935 2.808103 2.128548 3.509224 16 H 4.731519 4.611917 3.499207 2.128741 2.767747 17 S 2.674890 1.874759 2.682553 3.039427 2.675399 18 O 2.859642 2.686048 2.939970 2.395100 1.435213 19 O 3.897604 2.702295 2.971701 3.440582 3.565111 6 7 8 9 10 6 C 0.000000 7 H 2.156964 0.000000 8 H 3.364028 2.462633 0.000000 9 H 2.226563 4.350112 4.853959 0.000000 10 H 1.080085 2.599281 4.322431 2.513577 0.000000 11 C 3.574833 5.083336 4.659498 2.695392 4.236571 12 C 4.098303 4.227147 2.657738 4.691112 5.070724 13 H 4.740574 4.388068 2.471898 5.614736 5.719216 14 H 4.784012 5.160971 3.738577 5.014481 5.691535 15 H 4.475549 5.718888 4.984995 3.776548 5.178780 16 H 3.927333 5.713296 5.584635 2.504174 4.374739 17 S 3.023403 3.474796 2.482327 3.573671 3.983502 18 O 2.380835 3.856072 3.678211 1.998183 3.156977 19 O 4.256099 4.708392 3.048734 4.371090 5.268274 11 12 13 14 15 11 C 0.000000 12 C 3.027418 0.000000 13 H 4.106640 1.079662 0.000000 14 H 2.817220 1.081132 1.804251 0.000000 15 H 1.082239 2.823460 3.859241 2.241267 0.000000 16 H 1.080899 4.106746 5.185752 3.854092 1.805044 17 S 4.231946 3.708051 4.054665 4.555436 4.872678 18 O 3.400853 4.182528 4.878283 4.789078 4.299465 19 O 4.364406 3.590804 3.860533 4.278122 4.762706 16 17 18 19 16 H 0.000000 17 S 4.877052 0.000000 18 O 3.716900 1.707112 0.000000 19 O 5.081826 1.455092 2.582025 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 -0.346593 0.967096 1.713516 2 6 0 -0.449939 -0.418926 1.163019 3 6 0 0.859866 -0.821974 0.536195 4 6 0 1.368755 0.196738 -0.418185 5 6 0 0.444480 1.405638 -0.523959 6 6 0 0.133039 1.900019 0.875722 7 1 0 -0.649490 1.143641 2.737988 8 1 0 -0.829557 -1.160441 1.887492 9 1 0 0.789237 2.187114 -1.232491 10 1 0 0.274502 2.945285 1.108085 11 6 0 2.500139 0.107646 -1.115174 12 6 0 1.465059 -1.975415 0.822539 13 1 0 1.062807 -2.705130 1.509109 14 1 0 2.397583 -2.283701 0.370649 15 1 0 3.146701 -0.759923 -1.092295 16 1 0 2.870038 0.895834 -1.755704 17 16 0 -1.632619 -0.263342 -0.283280 18 8 0 -0.789894 0.968733 -1.111555 19 8 0 -1.558701 -1.495501 -1.053743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3609048 1.1166259 0.9733662 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 352.9910297912 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003087 0.000581 0.005324 Ang= -0.71 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) = -0.320076870178E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405463 0.000358092 0.000047892 2 6 -0.001861176 -0.001068448 -0.000939729 3 6 -0.000294872 0.002268907 -0.001425360 4 6 0.000133023 -0.002152544 0.001286627 5 6 -0.002431430 0.000121448 0.003083210 6 6 -0.000250820 0.000453426 -0.001662573 7 1 0.000075608 -0.000050079 0.000081823 8 1 0.000209920 -0.000320133 -0.000022013 9 1 -0.000628924 -0.000492559 0.001205355 10 1 0.000401655 0.000358732 0.000366390 11 6 -0.000240098 0.000962095 0.002084679 12 6 0.001923206 0.000584266 0.001008102 13 1 0.000011699 -0.000143314 0.000627088 14 1 0.000247049 -0.000333609 0.000052671 15 1 -0.000493541 -0.000180900 0.000561488 16 1 0.001169080 0.000962157 -0.001339223 17 16 -0.000167338 0.001543259 -0.000443328 18 8 0.000175866 -0.001870106 -0.004436507 19 8 0.001615631 -0.001000690 -0.000136592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436507 RMS 0.001225452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004363457 RMS 0.000791285 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 DE= 2.95D-04 DEPred=-1.21D-04 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.28D-01 DXMaxT set to 3.00D-01 ITU= -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00624 0.00741 0.01063 0.01470 0.01644 Eigenvalues --- 0.01846 0.01929 0.02197 0.02702 0.02990 Eigenvalues --- 0.03935 0.04421 0.04605 0.05460 0.06422 Eigenvalues --- 0.06929 0.07736 0.10513 0.10677 0.11736 Eigenvalues --- 0.12496 0.15018 0.15438 0.15989 0.15999 Eigenvalues --- 0.16001 0.16167 0.16414 0.17882 0.20342 Eigenvalues --- 0.21866 0.24531 0.25079 0.26332 0.27982 Eigenvalues --- 0.32970 0.33420 0.33711 0.33740 0.34614 Eigenvalues --- 0.37002 0.37148 0.37229 0.37241 0.39930 Eigenvalues --- 0.41512 0.42763 0.45821 0.47208 0.70029 Eigenvalues --- 0.75811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.67950071D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.20542 0.51306 0.28152 Iteration 1 RMS(Cart)= 0.01893590 RMS(Int)= 0.00046721 Iteration 2 RMS(Cart)= 0.00048188 RMS(Int)= 0.00003063 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82499 -0.00032 -0.00250 -0.00067 -0.00316 2.82183 R2 2.53695 -0.00009 -0.00035 0.00065 0.00030 2.53725 R3 2.04620 0.00003 0.00007 0.00023 0.00030 2.04650 R4 2.84775 0.00249 0.00777 -0.00203 0.00574 2.85349 R5 2.08626 0.00038 0.00192 -0.00110 0.00083 2.08709 R6 3.54278 0.00078 0.00460 0.00297 0.00757 3.55035 R7 2.80774 -0.00038 -0.00241 0.00015 -0.00225 2.80549 R8 2.52027 0.00271 0.00320 -0.00036 0.00284 2.52311 R9 2.88263 0.00181 0.00240 -0.00019 0.00222 2.88485 R10 2.51679 0.00222 0.00227 0.00044 0.00271 2.51949 R11 2.86623 -0.00121 -0.00220 -0.00168 -0.00388 2.86235 R12 2.09715 -0.00014 -0.00356 0.00086 -0.00270 2.09446 R13 2.71216 0.00436 0.01433 0.00371 0.01804 2.73020 R14 2.04107 -0.00035 -0.00113 0.00009 -0.00103 2.04003 R15 2.04514 -0.00003 -0.00022 -0.00006 -0.00028 2.04485 R16 2.04260 0.00012 0.00015 0.00000 0.00016 2.04276 R17 2.04027 0.00013 0.00027 0.00002 0.00029 2.04056 R18 2.04304 -0.00011 -0.00088 0.00011 -0.00077 2.04227 R19 3.22597 0.00009 -0.01238 0.00061 -0.01178 3.21419 R20 2.74973 0.00120 0.00127 0.00038 0.00165 2.75138 A1 2.02549 0.00027 0.00008 0.00075 0.00085 2.02634 A2 2.07172 -0.00022 -0.00055 0.00016 -0.00040 2.07132 A3 2.18594 -0.00005 0.00045 -0.00089 -0.00045 2.18549 A4 1.91884 -0.00014 -0.00286 0.00272 -0.00016 1.91868 A5 1.98762 0.00004 0.00062 0.00124 0.00187 1.98949 A6 1.82425 0.00014 0.01124 -0.00398 0.00732 1.83157 A7 1.97380 0.00001 -0.00154 0.00061 -0.00093 1.97288 A8 1.82308 0.00052 -0.00486 -0.00053 -0.00539 1.81769 A9 1.92311 -0.00053 -0.00216 -0.00061 -0.00280 1.92031 A10 1.96221 -0.00017 -0.00295 0.00131 -0.00160 1.96061 A11 2.13698 0.00072 0.00310 -0.00050 0.00257 2.13955 A12 2.18398 -0.00055 -0.00014 -0.00082 -0.00098 2.18299 A13 1.96100 -0.00026 0.00090 -0.00040 0.00054 1.96154 A14 2.19106 -0.00003 0.00085 -0.00032 0.00049 2.19154 A15 2.13111 0.00029 -0.00177 0.00076 -0.00105 2.13005 A16 1.89520 0.00041 0.00318 0.00080 0.00395 1.89915 A17 1.99775 -0.00022 -0.00214 0.00090 -0.00123 1.99653 A18 1.88416 0.00030 0.00553 -0.00082 0.00477 1.88893 A19 2.00803 -0.00059 -0.00412 -0.00047 -0.00458 2.00345 A20 1.87595 -0.00068 -0.01239 -0.00003 -0.01241 1.86354 A21 1.79277 0.00080 0.00992 -0.00059 0.00930 1.80207 A22 2.00727 0.00008 -0.00055 0.00004 -0.00048 2.00678 A23 2.19574 0.00030 0.00291 -0.00032 0.00260 2.19834 A24 2.07954 -0.00036 -0.00203 0.00018 -0.00184 2.07770 A25 2.15325 0.00004 -0.00058 0.00028 -0.00031 2.15295 A26 2.15562 0.00017 0.00048 0.00004 0.00051 2.15613 A27 1.97429 -0.00021 0.00005 -0.00030 -0.00026 1.97404 A28 2.15556 0.00028 0.00151 -0.00015 0.00135 2.15691 A29 2.15110 0.00028 0.00220 0.00018 0.00238 2.15348 A30 1.97625 -0.00055 -0.00369 0.00012 -0.00358 1.97266 A31 1.69389 -0.00010 -0.00254 0.00042 -0.00198 1.69191 A32 1.88195 -0.00047 -0.01526 0.00208 -0.01322 1.86874 A33 1.90622 0.00133 0.03543 -0.00103 0.03435 1.94058 A34 2.03268 -0.00037 0.00296 -0.00069 0.00245 2.03513 D1 0.88622 0.00011 0.00585 -0.00406 0.00179 0.88801 D2 3.12182 0.00004 0.00186 0.00007 0.00191 3.12373 D3 -1.06173 -0.00050 0.00710 -0.00264 0.00442 -1.05732 D4 -2.24773 0.00015 0.00788 -0.00599 0.00190 -2.24583 D5 -0.01213 0.00008 0.00388 -0.00186 0.00202 -0.01010 D6 2.08750 -0.00045 0.00913 -0.00457 0.00453 2.09203 D7 0.04060 -0.00036 -0.00304 0.00039 -0.00264 0.03797 D8 -3.14001 0.00011 0.00942 -0.00257 0.00687 -3.13314 D9 -3.10920 -0.00040 -0.00522 0.00248 -0.00276 -3.11196 D10 -0.00663 0.00006 0.00724 -0.00049 0.00675 0.00012 D11 -0.88106 0.00038 -0.01054 0.00722 -0.00332 -0.88438 D12 2.26650 0.00013 -0.01224 0.00992 -0.00233 2.26417 D13 -3.12426 0.00043 -0.00778 0.00279 -0.00498 -3.12924 D14 0.02330 0.00018 -0.00949 0.00550 -0.00398 0.01931 D15 1.06766 0.00074 -0.00128 0.00355 0.00232 1.06999 D16 -2.06797 0.00049 -0.00298 0.00625 0.00332 -2.06465 D17 0.95439 -0.00033 -0.02536 0.00491 -0.02045 0.93394 D18 2.92387 0.00094 0.00782 0.00453 0.01236 2.93623 D19 -1.06157 -0.00045 -0.02475 0.00374 -0.02104 -1.08261 D20 0.90791 0.00082 0.00842 0.00335 0.01178 0.91969 D21 3.09660 -0.00048 -0.01895 0.00366 -0.01531 3.08128 D22 -1.21711 0.00079 0.01422 0.00327 0.01750 -1.19961 D23 0.00583 -0.00006 0.01232 -0.00601 0.00633 0.01215 D24 3.14082 0.00006 0.02317 0.00001 0.02317 -3.11920 D25 3.14127 0.00020 0.01409 -0.00880 0.00532 -3.13660 D26 -0.00693 0.00032 0.02494 -0.00278 0.02216 0.01523 D27 0.01177 -0.00028 -0.00034 -0.00882 -0.00916 0.00261 D28 3.12646 0.00015 0.00080 -0.00160 -0.00080 3.12565 D29 -3.12309 -0.00056 -0.00226 -0.00577 -0.00803 -3.13112 D30 -0.00840 -0.00013 -0.00112 0.00145 0.00032 -0.00808 D31 0.87655 0.00004 -0.00854 0.00251 -0.00602 0.87052 D32 -3.13640 -0.00059 -0.01315 0.00331 -0.00986 3.13693 D33 -1.15226 0.00046 0.00145 0.00257 0.00399 -1.14827 D34 -2.25870 -0.00008 -0.01895 -0.00326 -0.02220 -2.28090 D35 0.01153 -0.00071 -0.02356 -0.00246 -0.02603 -0.01450 D36 1.99567 0.00035 -0.00896 -0.00321 -0.01218 1.98349 D37 0.06023 -0.00071 -0.06069 -0.00144 -0.06212 -0.00189 D38 -3.07380 -0.00178 -0.07753 -0.00554 -0.08307 3.12632 D39 -3.08857 -0.00058 -0.04885 0.00512 -0.04374 -3.13231 D40 0.06059 -0.00165 -0.06570 0.00102 -0.06469 -0.00410 D41 -0.93183 0.00004 0.00302 0.00092 0.00395 -0.92788 D42 2.24600 -0.00041 -0.00862 0.00369 -0.00495 2.24105 D43 3.08679 0.00046 0.00655 -0.00064 0.00593 3.09272 D44 -0.01857 0.00002 -0.00509 0.00212 -0.00298 -0.02155 D45 1.10227 0.00024 0.00455 0.00036 0.00497 1.10724 D46 -2.00309 -0.00021 -0.00709 0.00312 -0.00394 -2.00702 D47 1.02252 -0.00023 -0.03191 0.00505 -0.02682 0.99570 D48 -1.01880 -0.00051 -0.03196 0.00455 -0.02740 -1.04620 D49 3.13945 0.00007 -0.02653 0.00540 -0.02113 3.11833 D50 0.03597 0.00043 0.03806 -0.00659 0.03150 0.06747 D51 -1.91365 0.00062 0.04620 -0.00876 0.03741 -1.87624 Item Value Threshold Converged? Maximum Force 0.004363 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.103376 0.001800 NO RMS Displacement 0.018915 0.001200 NO Predicted change in Energy=-3.441539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773952 0.942214 0.078306 2 6 0 0.699391 1.126328 -0.080291 3 6 0 1.196914 2.163069 0.898354 4 6 0 0.400680 3.415048 0.847342 5 6 0 -0.735503 3.340506 -0.169530 6 6 0 -1.514426 2.062092 0.061179 7 1 0 -1.161792 -0.061103 0.203747 8 1 0 1.276083 0.185138 -0.043277 9 1 0 -1.355081 4.257392 -0.231642 10 1 0 -2.587272 2.114322 0.169229 11 6 0 0.624873 4.507000 1.578751 12 6 0 2.243230 1.951336 1.700274 13 1 0 2.811573 1.033251 1.710768 14 1 0 2.618911 2.689019 2.395004 15 1 0 1.428495 4.585950 2.299082 16 1 0 0.031275 5.407410 1.505096 17 16 0 0.907546 1.942797 -1.759518 18 8 0 -0.155323 3.242856 -1.489068 19 8 0 2.287256 2.400006 -1.844381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493249 0.000000 3 C 2.459122 1.510002 0.000000 4 C 2.843604 2.487563 1.484602 0.000000 5 C 2.411370 2.639975 2.502193 1.526597 0.000000 6 C 1.342655 2.407624 2.839440 2.473089 1.514691 7 H 1.082959 2.225909 3.315556 3.865121 3.448478 8 H 2.188742 1.104438 2.192064 3.462925 3.744164 9 H 3.379968 3.747976 3.489378 2.226308 1.108339 10 H 2.161072 3.441009 3.854097 3.328601 2.246628 11 C 4.112876 3.766552 2.506828 1.333259 2.503561 12 C 3.571063 2.496896 1.335171 2.502985 3.781376 13 H 3.940712 2.770897 2.131579 3.497265 4.630409 14 H 4.464296 3.500521 2.130413 2.800522 4.272395 15 H 4.802024 4.261689 2.808207 2.129546 3.511135 16 H 4.756269 4.613837 3.500371 2.130400 2.768467 17 S 2.684436 1.878763 2.682636 3.036471 2.679787 18 O 2.851722 2.682326 2.948604 2.407821 1.444758 19 O 3.897804 2.693619 2.961010 3.440182 3.581444 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.364641 2.462700 0.000000 9 H 2.220467 4.344689 4.851985 0.000000 10 H 1.079538 2.601088 4.323474 2.504345 0.000000 11 C 3.585693 5.094151 4.661924 2.694447 4.246120 12 C 4.101082 4.228909 2.663606 4.690206 5.069952 13 H 4.742775 4.388205 2.480664 5.615073 5.717743 14 H 4.787927 5.163186 3.744037 5.015145 5.691106 15 H 4.476478 5.717965 4.987687 3.776349 5.174129 16 H 3.957933 5.746438 5.587408 2.502155 4.414267 17 S 3.032345 3.485998 2.484083 3.579278 3.995402 18 O 2.375843 3.846394 3.672720 2.012417 3.152446 19 O 4.265926 4.706147 3.028545 4.395160 5.281786 11 12 13 14 15 11 C 0.000000 12 C 3.027419 0.000000 13 H 4.106826 1.079817 0.000000 14 H 2.819133 1.080723 1.801906 0.000000 15 H 1.082090 2.821977 3.857550 2.241571 0.000000 16 H 1.080982 4.107954 5.187063 3.857130 1.804837 17 S 4.218895 3.708676 4.061462 4.554741 4.871332 18 O 3.408559 4.194398 4.891193 4.805114 4.320007 19 O 4.349801 3.573209 3.844738 4.262149 4.762784 16 17 18 19 16 H 0.000000 17 S 4.840361 0.000000 18 O 3.699341 1.700877 0.000000 19 O 5.035169 1.455968 2.608224 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 -0.358029 0.978649 1.707846 2 6 0 -0.453633 -0.408813 1.164155 3 6 0 0.863602 -0.811022 0.545102 4 6 0 1.369514 0.203353 -0.413615 5 6 0 0.442538 1.411140 -0.525256 6 6 0 0.120855 1.910449 0.868121 7 1 0 -0.665460 1.158388 2.730579 8 1 0 -0.834704 -1.149861 1.889012 9 1 0 0.791438 2.192347 -1.229813 10 1 0 0.263399 2.955972 1.096083 11 6 0 2.492661 0.105491 -1.125333 12 6 0 1.475810 -1.960235 0.840387 13 1 0 1.080826 -2.685944 1.535613 14 1 0 2.411161 -2.267412 0.394602 15 1 0 3.160516 -0.744056 -1.069124 16 1 0 2.823538 0.859553 -1.825642 17 16 0 -1.626546 -0.276548 -0.297532 18 8 0 -0.803949 0.971725 -1.108787 19 8 0 -1.536786 -1.530263 -1.032368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3545082 1.1196205 0.9724704 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 352.8562164268 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003822 0.000562 -0.003246 Ang= 0.58 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) = -0.323518548738E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150813 0.000034393 -0.000112948 2 6 -0.000259061 -0.000025605 0.000146760 3 6 -0.000177586 0.000053553 -0.000064814 4 6 0.000185348 -0.000042172 -0.000148945 5 6 0.000122529 -0.000300254 -0.000179544 6 6 0.000057339 0.000217384 -0.000224841 7 1 0.000003217 -0.000035873 -0.000026487 8 1 0.000004015 -0.000015322 0.000019000 9 1 -0.000059708 -0.000069722 0.000145294 10 1 0.000053172 0.000052918 0.000039718 11 6 -0.000012910 -0.000048330 0.000138844 12 6 0.000056694 0.000132194 0.000025418 13 1 0.000031541 -0.000005588 0.000076521 14 1 0.000082061 -0.000044537 -0.000030460 15 1 -0.000020222 0.000064606 0.000007295 16 1 -0.000007935 0.000052328 0.000058134 17 16 0.000137640 -0.000129926 0.000044516 18 8 -0.000433355 0.000208997 0.000107457 19 8 0.000086409 -0.000099044 -0.000020917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433355 RMS 0.000123528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289524 RMS 0.000075096 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 18 DE= -3.44D-04 DEPred=-3.44D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0516D-01 Trust test= 1.00D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00714 0.00777 0.01086 0.01614 0.01684 Eigenvalues --- 0.01866 0.01940 0.02198 0.02707 0.03312 Eigenvalues --- 0.04101 0.04333 0.04498 0.05398 0.06378 Eigenvalues --- 0.06786 0.07763 0.10411 0.10562 0.11584 Eigenvalues --- 0.12472 0.15040 0.15435 0.15989 0.15999 Eigenvalues --- 0.16002 0.16098 0.16488 0.17933 0.20363 Eigenvalues --- 0.22105 0.24714 0.25047 0.26314 0.27990 Eigenvalues --- 0.33011 0.33332 0.33701 0.33734 0.34778 Eigenvalues --- 0.36954 0.37153 0.37227 0.37229 0.39988 Eigenvalues --- 0.41533 0.42441 0.46072 0.47330 0.72104 Eigenvalues --- 0.76038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.58102767D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97492 0.00149 0.00767 0.01592 Iteration 1 RMS(Cart)= 0.00259572 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82183 -0.00018 0.00000 -0.00029 -0.00029 2.82154 R2 2.53725 0.00001 -0.00002 -0.00011 -0.00013 2.53712 R3 2.04650 0.00003 -0.00001 0.00007 0.00007 2.04657 R4 2.85349 0.00009 0.00011 -0.00008 0.00002 2.85352 R5 2.08709 0.00002 0.00004 -0.00010 -0.00006 2.08703 R6 3.55035 -0.00006 -0.00005 -0.00049 -0.00053 3.54981 R7 2.80549 -0.00009 -0.00002 -0.00033 -0.00036 2.80513 R8 2.52311 0.00016 0.00004 0.00019 0.00023 2.52334 R9 2.88485 0.00008 0.00003 0.00015 0.00018 2.88503 R10 2.51949 0.00016 0.00000 0.00015 0.00014 2.51964 R11 2.86235 -0.00029 0.00002 -0.00051 -0.00049 2.86187 R12 2.09446 -0.00003 -0.00005 0.00016 0.00010 2.09456 R13 2.73020 -0.00017 0.00004 -0.00118 -0.00114 2.72906 R14 2.04003 -0.00005 -0.00001 -0.00014 -0.00015 2.03988 R15 2.04485 -0.00001 0.00000 -0.00004 -0.00004 2.04482 R16 2.04276 0.00004 0.00000 0.00011 0.00011 2.04287 R17 2.04056 0.00002 0.00000 0.00006 0.00007 2.04062 R18 2.04227 -0.00002 -0.00001 -0.00003 -0.00004 2.04223 R19 3.21419 0.00027 -0.00012 0.00156 0.00144 3.21564 R20 2.75138 0.00005 0.00000 -0.00001 -0.00001 2.75137 A1 2.02634 -0.00002 -0.00002 -0.00014 -0.00016 2.02618 A2 2.07132 -0.00001 -0.00001 -0.00003 -0.00004 2.07128 A3 2.18549 0.00003 0.00003 0.00018 0.00020 2.18569 A4 1.91868 0.00008 -0.00009 0.00120 0.00111 1.91979 A5 1.98949 0.00000 -0.00003 -0.00005 -0.00007 1.98941 A6 1.83157 -0.00007 0.00019 -0.00126 -0.00107 1.83050 A7 1.97288 0.00000 -0.00003 -0.00008 -0.00011 1.97276 A8 1.81769 0.00000 -0.00003 -0.00001 -0.00004 1.81765 A9 1.92031 -0.00001 0.00000 0.00011 0.00011 1.92042 A10 1.96061 -0.00001 -0.00006 0.00016 0.00010 1.96072 A11 2.13955 0.00010 0.00004 0.00023 0.00027 2.13982 A12 2.18299 -0.00009 0.00002 -0.00039 -0.00037 2.18262 A13 1.96154 -0.00003 0.00002 -0.00033 -0.00031 1.96123 A14 2.19154 -0.00001 0.00001 0.00004 0.00006 2.19160 A15 2.13005 0.00004 -0.00003 0.00032 0.00029 2.13034 A16 1.89915 0.00007 0.00000 0.00049 0.00049 1.89965 A17 1.99653 -0.00004 -0.00004 -0.00060 -0.00063 1.99589 A18 1.88893 0.00008 0.00007 0.00070 0.00076 1.88970 A19 2.00345 -0.00008 -0.00002 -0.00150 -0.00153 2.00192 A20 1.86354 -0.00005 -0.00011 -0.00011 -0.00021 1.86332 A21 1.80207 0.00003 0.00010 0.00122 0.00131 1.80338 A22 2.00678 0.00005 -0.00001 0.00001 0.00000 2.00679 A23 2.19834 0.00003 0.00003 0.00036 0.00039 2.19873 A24 2.07770 -0.00008 -0.00002 -0.00034 -0.00036 2.07734 A25 2.15295 0.00005 -0.00001 0.00040 0.00039 2.15334 A26 2.15613 0.00003 0.00000 0.00023 0.00023 2.15636 A27 1.97404 -0.00009 0.00001 -0.00063 -0.00062 1.97341 A28 2.15691 0.00004 0.00002 0.00027 0.00029 2.15720 A29 2.15348 0.00006 0.00001 0.00042 0.00043 2.15391 A30 1.97266 -0.00010 -0.00003 -0.00069 -0.00072 1.97194 A31 1.69191 -0.00003 -0.00003 0.00016 0.00013 1.69204 A32 1.86874 -0.00002 -0.00017 0.00014 -0.00003 1.86871 A33 1.94058 0.00010 0.00031 0.00095 0.00125 1.94183 A34 2.03513 -0.00009 0.00003 -0.00085 -0.00081 2.03432 D1 0.88801 -0.00008 0.00016 -0.00105 -0.00089 0.88712 D2 3.12373 -0.00001 0.00002 -0.00018 -0.00017 3.12356 D3 -1.05732 -0.00008 0.00013 -0.00093 -0.00080 -1.05811 D4 -2.24583 -0.00003 0.00022 -0.00104 -0.00082 -2.24665 D5 -0.01010 0.00003 0.00008 -0.00018 -0.00010 -0.01020 D6 2.09203 -0.00003 0.00019 -0.00092 -0.00072 2.09131 D7 0.03797 0.00001 -0.00005 0.00008 0.00003 0.03800 D8 -3.13314 0.00009 0.00014 0.00125 0.00139 -3.13175 D9 -3.11196 -0.00003 -0.00011 0.00007 -0.00005 -3.11200 D10 0.00012 0.00004 0.00008 0.00124 0.00131 0.00143 D11 -0.88438 0.00010 -0.00025 0.00204 0.00179 -0.88259 D12 2.26417 0.00008 -0.00031 0.00223 0.00192 2.26609 D13 -3.12924 0.00004 -0.00011 0.00118 0.00106 -3.12817 D14 0.01931 0.00002 -0.00018 0.00137 0.00118 0.02050 D15 1.06999 0.00005 -0.00008 0.00109 0.00102 1.07100 D16 -2.06465 0.00003 -0.00014 0.00128 0.00114 -2.06351 D17 0.93394 0.00002 -0.00033 0.00158 0.00125 0.93519 D18 2.93623 0.00011 -0.00006 0.00271 0.00265 2.93888 D19 -1.08261 -0.00004 -0.00030 0.00077 0.00047 -1.08214 D20 0.91969 0.00005 -0.00003 0.00190 0.00187 0.92155 D21 3.08128 -0.00003 -0.00025 0.00082 0.00057 3.08185 D22 -1.19961 0.00006 0.00003 0.00194 0.00197 -1.19764 D23 0.01215 -0.00004 0.00022 -0.00198 -0.00175 0.01040 D24 -3.11920 -0.00012 0.00022 -0.00591 -0.00569 -3.12489 D25 -3.13660 -0.00001 0.00029 -0.00217 -0.00188 -3.13848 D26 0.01523 -0.00009 0.00029 -0.00610 -0.00582 0.00942 D27 0.00261 -0.00002 0.00023 -0.00293 -0.00270 -0.00009 D28 3.12565 -0.00003 0.00007 -0.00319 -0.00312 3.12253 D29 -3.13112 -0.00005 0.00015 -0.00271 -0.00256 -3.13368 D30 -0.00808 -0.00006 -0.00001 -0.00298 -0.00299 -0.01106 D31 0.87052 -0.00003 -0.00012 0.00097 0.00085 0.87138 D32 3.13693 -0.00011 -0.00017 -0.00116 -0.00133 3.13560 D33 -1.14827 -0.00005 -0.00003 0.00046 0.00043 -1.14784 D34 -2.28090 0.00004 -0.00011 0.00474 0.00463 -2.27627 D35 -0.01450 -0.00004 -0.00016 0.00261 0.00245 -0.01205 D36 1.98349 0.00002 -0.00002 0.00423 0.00421 1.98770 D37 -0.00189 0.00005 -0.00007 0.00283 0.00276 0.00087 D38 3.12632 0.00007 0.00003 0.00250 0.00253 3.12885 D39 -3.13231 -0.00004 -0.00008 -0.00145 -0.00153 -3.13384 D40 -0.00410 -0.00002 0.00002 -0.00178 -0.00176 -0.00586 D41 -0.92788 0.00003 0.00001 0.00007 0.00008 -0.92780 D42 2.24105 -0.00004 -0.00017 -0.00102 -0.00119 2.23985 D43 3.09272 0.00009 0.00007 0.00170 0.00177 3.09449 D44 -0.02155 0.00002 -0.00010 0.00061 0.00050 -0.02104 D45 1.10724 0.00013 0.00003 0.00108 0.00111 1.10836 D46 -2.00702 0.00006 -0.00014 -0.00001 -0.00016 -2.00718 D47 0.99570 0.00002 -0.00040 0.00139 0.00100 0.99669 D48 -1.04620 -0.00008 -0.00038 0.00052 0.00014 -1.04606 D49 3.11833 0.00002 -0.00035 0.00168 0.00133 3.11965 D50 0.06747 0.00003 0.00048 -0.00147 -0.00099 0.06648 D51 -1.87624 0.00004 0.00060 -0.00197 -0.00137 -1.87761 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.010542 0.001800 NO RMS Displacement 0.002596 0.001200 NO Predicted change in Energy=-3.026896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774426 0.942913 0.077915 2 6 0 0.698990 1.126199 -0.079523 3 6 0 1.197601 2.163736 0.897744 4 6 0 0.401512 3.415582 0.846710 5 6 0 -0.734261 3.340812 -0.170743 6 6 0 -1.514092 2.063223 0.059776 7 1 0 -1.162845 -0.060208 0.203448 8 1 0 1.275098 0.184726 -0.041539 9 1 0 -1.354445 4.257433 -0.231692 10 1 0 -2.586770 2.116727 0.168075 11 6 0 0.622849 4.505964 1.581462 12 6 0 2.244936 1.952999 1.698798 13 1 0 2.812247 1.034261 1.711454 14 1 0 2.623230 2.692102 2.390562 15 1 0 1.425174 4.584677 2.303232 16 1 0 0.028083 5.405807 1.509448 17 16 0 0.907016 1.940544 -1.759480 18 8 0 -0.154712 3.242705 -1.489866 19 8 0 2.287692 2.394428 -1.846358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493096 0.000000 3 C 2.459963 1.510015 0.000000 4 C 2.843935 2.487504 1.484412 0.000000 5 C 2.411092 2.639516 2.501852 1.526690 0.000000 6 C 1.342584 2.407312 2.839995 2.473394 1.514434 7 H 1.082996 2.225772 3.316576 3.865503 3.448281 8 H 2.188531 1.104407 2.191971 3.462740 3.743674 9 H 3.379101 3.747583 3.488859 2.225995 1.108394 10 H 2.161147 3.440736 3.854359 3.328272 2.246101 11 C 4.111978 3.766627 2.506759 1.333335 2.503906 12 C 3.572685 2.497193 1.335293 2.502681 3.781114 13 H 3.942209 2.771624 2.131881 3.497157 4.630395 14 H 4.466773 3.500867 2.130749 2.800523 4.272453 15 H 4.801325 4.262152 2.808584 2.129818 3.511540 16 H 4.755074 4.614108 3.500426 2.130649 2.769190 17 S 2.683008 1.878480 2.682367 3.037021 2.679296 18 O 2.851496 2.682811 2.948492 2.408082 1.444156 19 O 3.896959 2.693341 2.961691 3.442825 3.582671 6 7 8 9 10 6 C 0.000000 7 H 2.157076 0.000000 8 H 3.364313 2.462434 0.000000 9 H 2.219234 4.343741 4.851556 0.000000 10 H 1.079457 2.601511 4.323261 2.502211 0.000000 11 C 3.584554 5.092892 4.661830 2.694251 4.243555 12 C 4.102296 4.231081 2.663859 4.689644 5.071025 13 H 4.743839 4.390136 2.481435 5.614800 5.718665 14 H 4.790145 5.166531 3.744263 5.014816 5.693382 15 H 4.475501 5.716808 4.987990 3.776138 5.171592 16 H 3.956351 5.744673 5.587512 2.502342 4.410757 17 S 3.030925 3.484310 2.483888 3.579989 3.994126 18 O 2.374970 3.846151 3.673315 2.012966 3.151428 19 O 4.265748 4.704588 3.027457 4.398079 5.281613 11 12 13 14 15 11 C 0.000000 12 C 3.026973 0.000000 13 H 4.106468 1.079852 0.000000 14 H 2.818912 1.080702 1.801486 0.000000 15 H 1.082070 2.821893 3.857411 2.241607 0.000000 16 H 1.081041 4.107575 5.186789 3.856857 1.804498 17 S 4.221851 3.708082 4.061850 4.553359 4.874993 18 O 3.410788 4.193952 4.891678 4.803940 4.322560 19 O 4.356631 3.572788 3.844897 4.260596 4.770768 16 17 18 19 16 H 0.000000 17 S 4.844219 0.000000 18 O 3.702473 1.701642 0.000000 19 O 5.043379 1.455962 2.609981 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 -0.357479 0.977892 1.707682 2 6 0 -0.454179 -0.409076 1.163344 3 6 0 0.862042 -0.813444 0.543509 4 6 0 1.370453 0.201138 -0.413372 5 6 0 0.444954 1.410224 -0.524482 6 6 0 0.122991 1.909364 0.868611 7 1 0 -0.665393 1.157440 2.730341 8 1 0 -0.836390 -1.149997 1.887681 9 1 0 0.796759 2.192153 -1.226875 10 1 0 0.267819 2.954402 1.096970 11 6 0 2.496517 0.104438 -1.120771 12 6 0 1.471690 -1.964757 0.836453 13 1 0 1.076547 -2.690043 1.532083 14 1 0 2.404820 -2.274875 0.388110 15 1 0 3.164137 -0.745224 -1.063926 16 1 0 2.830566 0.859687 -1.818382 17 16 0 -1.627064 -0.273204 -0.297672 18 8 0 -0.801517 0.974098 -1.109025 19 8 0 -1.541955 -1.527468 -1.032112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553560 1.1194261 0.9715941 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 352.8445942726 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000486 0.000223 0.000867 Ang= -0.12 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) = -0.323556447129E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080389 -0.000068457 0.000004014 2 6 -0.000162723 -0.000045422 0.000163637 3 6 0.000017310 -0.000017346 0.000024510 4 6 0.000009452 -0.000007693 0.000022756 5 6 0.000020798 0.000004355 -0.000002375 6 6 -0.000026274 0.000072263 -0.000012023 7 1 -0.000005852 -0.000018987 -0.000027594 8 1 0.000031936 -0.000041213 0.000029865 9 1 0.000015693 0.000005358 0.000044462 10 1 -0.000008551 0.000005824 -0.000004280 11 6 -0.000026079 -0.000042051 0.000015953 12 6 0.000011081 0.000077706 -0.000085196 13 1 0.000021805 0.000005897 0.000010328 14 1 0.000004785 -0.000028676 0.000000782 15 1 -0.000008988 0.000019903 -0.000001587 16 1 -0.000002983 0.000014327 0.000018653 17 16 0.000114615 -0.000018935 -0.000108321 18 8 -0.000102357 0.000114641 -0.000092583 19 8 0.000015944 -0.000031493 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163637 RMS 0.000052866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130551 RMS 0.000029739 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 18 19 DE= -3.79D-06 DEPred=-3.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.6028D-02 Trust test= 1.25D+00 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00566 0.00762 0.01005 0.01615 0.01701 Eigenvalues --- 0.01895 0.02046 0.02199 0.02710 0.03141 Eigenvalues --- 0.04176 0.04367 0.04498 0.05253 0.06279 Eigenvalues --- 0.06709 0.07790 0.10035 0.10650 0.11734 Eigenvalues --- 0.12497 0.15077 0.15493 0.15992 0.15998 Eigenvalues --- 0.16008 0.16096 0.16601 0.17956 0.20375 Eigenvalues --- 0.22439 0.24827 0.25141 0.26638 0.28004 Eigenvalues --- 0.32547 0.33441 0.33710 0.33758 0.34747 Eigenvalues --- 0.36946 0.37151 0.37208 0.37229 0.40133 Eigenvalues --- 0.41522 0.42893 0.46885 0.47523 0.72545 Eigenvalues --- 0.76802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.85214986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39341 -0.23107 -0.02968 -0.08718 -0.04549 Iteration 1 RMS(Cart)= 0.00375762 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82154 -0.00004 -0.00021 0.00000 -0.00021 2.82133 R2 2.53712 0.00009 0.00005 0.00018 0.00023 2.53735 R3 2.04657 0.00002 0.00006 0.00005 0.00011 2.04668 R4 2.85352 0.00003 -0.00035 0.00009 -0.00026 2.85325 R5 2.08703 0.00005 -0.00021 0.00027 0.00006 2.08709 R6 3.54981 0.00012 0.00025 0.00052 0.00078 3.55059 R7 2.80513 0.00001 -0.00011 0.00002 -0.00009 2.80504 R8 2.52334 -0.00002 0.00002 0.00002 0.00004 2.52338 R9 2.88503 0.00001 0.00003 -0.00012 -0.00009 2.88493 R10 2.51964 0.00001 0.00012 -0.00010 0.00001 2.51965 R11 2.86187 0.00000 -0.00046 0.00013 -0.00032 2.86154 R12 2.09456 -0.00001 0.00019 -0.00006 0.00014 2.09470 R13 2.72906 0.00008 0.00010 -0.00011 0.00000 2.72905 R14 2.03988 0.00001 -0.00004 0.00005 0.00001 2.03988 R15 2.04482 -0.00001 -0.00002 -0.00001 -0.00003 2.04479 R16 2.04287 0.00001 0.00004 0.00005 0.00010 2.04297 R17 2.04062 0.00001 0.00003 0.00003 0.00006 2.04069 R18 2.04223 -0.00002 0.00001 -0.00005 -0.00004 2.04219 R19 3.21564 0.00013 0.00071 0.00068 0.00139 3.21703 R20 2.75137 0.00001 0.00005 -0.00016 -0.00011 2.75126 A1 2.02618 -0.00002 0.00006 -0.00011 -0.00005 2.02613 A2 2.07128 0.00001 0.00001 0.00000 0.00001 2.07129 A3 2.18569 0.00001 -0.00007 0.00011 0.00004 2.18574 A4 1.91979 0.00003 0.00089 0.00069 0.00157 1.92136 A5 1.98941 0.00000 0.00017 -0.00009 0.00008 1.98950 A6 1.83050 0.00000 -0.00110 -0.00011 -0.00122 1.82929 A7 1.97276 0.00000 0.00006 -0.00026 -0.00020 1.97256 A8 1.81765 -0.00003 -0.00008 -0.00051 -0.00059 1.81706 A9 1.92042 0.00000 -0.00005 0.00025 0.00020 1.92062 A10 1.96072 0.00000 0.00027 0.00000 0.00026 1.96098 A11 2.13982 0.00002 0.00001 0.00007 0.00007 2.13989 A12 2.18262 -0.00003 -0.00028 -0.00007 -0.00035 2.18227 A13 1.96123 0.00001 -0.00019 -0.00001 -0.00021 1.96102 A14 2.19160 0.00001 -0.00004 0.00013 0.00009 2.19169 A15 2.13034 -0.00002 0.00024 -0.00011 0.00012 2.13046 A16 1.89965 -0.00001 0.00031 -0.00015 0.00015 1.89980 A17 1.99589 -0.00002 -0.00009 -0.00051 -0.00060 1.99529 A18 1.88970 0.00002 0.00016 0.00039 0.00054 1.89024 A19 2.00192 0.00001 -0.00066 0.00019 -0.00047 2.00146 A20 1.86332 0.00001 -0.00004 0.00020 0.00016 1.86348 A21 1.80338 0.00000 0.00038 -0.00003 0.00035 1.80374 A22 2.00679 0.00002 0.00001 -0.00001 0.00000 2.00679 A23 2.19873 0.00000 0.00009 0.00002 0.00011 2.19884 A24 2.07734 -0.00002 -0.00010 0.00000 -0.00010 2.07723 A25 2.15334 0.00002 0.00020 0.00015 0.00034 2.15368 A26 2.15636 0.00001 0.00009 0.00009 0.00018 2.15655 A27 1.97341 -0.00003 -0.00029 -0.00023 -0.00052 1.97289 A28 2.15720 0.00002 0.00008 0.00014 0.00022 2.15742 A29 2.15391 0.00001 0.00019 0.00011 0.00030 2.15421 A30 1.97194 -0.00003 -0.00025 -0.00026 -0.00051 1.97143 A31 1.69204 0.00000 0.00015 -0.00010 0.00004 1.69208 A32 1.86871 -0.00001 0.00038 -0.00010 0.00028 1.86899 A33 1.94183 0.00002 0.00018 0.00003 0.00021 1.94204 A34 2.03432 -0.00005 -0.00042 -0.00017 -0.00060 2.03372 D1 0.88712 -0.00003 -0.00103 -0.00015 -0.00119 0.88593 D2 3.12356 -0.00001 -0.00006 0.00001 -0.00005 3.12351 D3 -1.05811 -0.00001 -0.00078 0.00020 -0.00057 -1.05869 D4 -2.24665 -0.00002 -0.00132 -0.00093 -0.00226 -2.24890 D5 -0.01020 0.00000 -0.00035 -0.00077 -0.00112 -0.01132 D6 2.09131 -0.00001 -0.00107 -0.00058 -0.00164 2.08966 D7 0.03800 0.00000 0.00009 -0.00068 -0.00059 0.03741 D8 -3.13175 0.00002 0.00010 -0.00034 -0.00024 -3.13199 D9 -3.11200 0.00000 0.00040 0.00015 0.00056 -3.11145 D10 0.00143 0.00002 0.00041 0.00050 0.00091 0.00234 D11 -0.88259 0.00004 0.00192 0.00199 0.00391 -0.87868 D12 2.26609 0.00004 0.00242 0.00383 0.00625 2.27234 D13 -3.12817 0.00002 0.00091 0.00174 0.00265 -3.12553 D14 0.02050 0.00002 0.00140 0.00358 0.00498 0.02548 D15 1.07100 0.00005 0.00099 0.00189 0.00288 1.07389 D16 -2.06351 0.00004 0.00149 0.00373 0.00522 -2.05829 D17 0.93519 0.00002 0.00139 0.00075 0.00214 0.93733 D18 2.93888 0.00003 0.00175 0.00072 0.00246 2.94134 D19 -1.08214 -0.00001 0.00088 0.00025 0.00113 -1.08101 D20 0.92155 0.00001 0.00124 0.00021 0.00145 0.92301 D21 3.08185 0.00001 0.00089 0.00072 0.00161 3.08346 D22 -1.19764 0.00003 0.00125 0.00068 0.00193 -1.19571 D23 0.01040 -0.00005 -0.00172 -0.00270 -0.00442 0.00598 D24 -3.12489 -0.00005 -0.00232 -0.00265 -0.00497 -3.12986 D25 -3.13848 -0.00005 -0.00223 -0.00459 -0.00682 3.13788 D26 0.00942 -0.00005 -0.00283 -0.00454 -0.00738 0.00204 D27 -0.00009 0.00001 -0.00249 0.00040 -0.00209 -0.00218 D28 3.12253 0.00001 -0.00149 -0.00018 -0.00167 3.12087 D29 -3.13368 0.00001 -0.00193 0.00248 0.00055 -3.13313 D30 -0.01106 0.00001 -0.00093 0.00190 0.00097 -0.01009 D31 0.87138 0.00001 0.00078 0.00175 0.00253 0.87390 D32 3.13560 -0.00001 0.00007 0.00146 0.00153 3.13712 D33 -1.14784 0.00000 0.00058 0.00139 0.00197 -1.14587 D34 -2.27627 0.00001 0.00136 0.00170 0.00306 -2.27321 D35 -0.01205 0.00000 0.00065 0.00141 0.00206 -0.00999 D36 1.98770 0.00000 0.00116 0.00134 0.00251 1.99020 D37 0.00087 0.00000 0.00117 -0.00102 0.00015 0.00101 D38 3.12885 0.00001 0.00051 -0.00010 0.00040 3.12925 D39 -3.13384 0.00000 0.00051 -0.00097 -0.00046 -3.13430 D40 -0.00586 0.00001 -0.00015 -0.00005 -0.00021 -0.00607 D41 -0.92780 0.00001 0.00017 0.00015 0.00032 -0.92748 D42 2.23985 0.00000 0.00016 -0.00017 -0.00001 2.23984 D43 3.09449 0.00004 0.00057 0.00082 0.00140 3.09589 D44 -0.02104 0.00003 0.00056 0.00050 0.00107 -0.01998 D45 1.10836 0.00004 0.00049 0.00063 0.00111 1.10947 D46 -2.00718 0.00002 0.00048 0.00031 0.00079 -2.00639 D47 0.99669 0.00000 0.00134 0.00077 0.00211 0.99880 D48 -1.04606 -0.00001 0.00092 0.00065 0.00157 -1.04448 D49 3.11965 -0.00001 0.00150 0.00036 0.00186 3.12152 D50 0.06648 0.00001 -0.00160 -0.00101 -0.00262 0.06386 D51 -1.87761 0.00002 -0.00215 -0.00086 -0.00301 -1.88062 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012486 0.001800 NO RMS Displacement 0.003757 0.001200 NO Predicted change in Energy=-1.495069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775974 0.943545 0.078014 2 6 0 0.697753 1.125324 -0.077183 3 6 0 1.197659 2.163944 0.898054 4 6 0 0.400901 3.415340 0.847848 5 6 0 -0.733110 3.341260 -0.171547 6 6 0 -1.514577 2.064669 0.057843 7 1 0 -1.165662 -0.059258 0.202668 8 1 0 1.273018 0.183366 -0.037534 9 1 0 -1.352623 4.258409 -0.232730 10 1 0 -2.587393 2.119404 0.164156 11 6 0 0.619956 4.504482 1.585130 12 6 0 2.248390 1.955645 1.695328 13 1 0 2.816791 1.037536 1.707536 14 1 0 2.628704 2.695993 2.384615 15 1 0 1.420694 4.582776 2.308682 16 1 0 0.024568 5.404044 1.513989 17 16 0 0.907082 1.937434 -1.758518 18 8 0 -0.152045 3.242896 -1.489980 19 8 0 2.288745 2.387820 -1.846947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492984 0.000000 3 C 2.461111 1.509875 0.000000 4 C 2.843844 2.487564 1.484364 0.000000 5 C 2.411048 2.639440 2.501597 1.526641 0.000000 6 C 1.342706 2.407282 2.841132 2.473353 1.514264 7 H 1.083056 2.225729 3.318354 3.865644 3.448284 8 H 2.188513 1.104439 2.191733 3.462678 3.743635 9 H 3.378965 3.747593 3.488465 2.225592 1.108468 10 H 2.161320 3.440731 3.855802 3.328180 2.245884 11 C 4.110997 3.766702 2.506777 1.333342 2.503954 12 C 3.575868 2.497138 1.335317 2.502429 3.780806 13 H 3.946156 2.771868 2.132052 3.497076 4.630324 14 H 4.470270 3.500860 2.130922 2.800396 4.272250 15 H 4.800545 4.262507 2.808979 2.130006 3.511662 16 H 4.753835 4.614374 3.500538 2.130801 2.769510 17 S 2.682041 1.878890 2.681999 3.038679 2.679447 18 O 2.852176 2.683703 2.947634 2.408511 1.444154 19 O 3.896653 2.693922 2.962368 3.446980 3.584358 6 7 8 9 10 6 C 0.000000 7 H 2.157262 0.000000 8 H 3.364384 2.462463 0.000000 9 H 2.218819 4.343590 4.851604 0.000000 10 H 1.079460 2.601801 4.323389 2.501503 0.000000 11 C 3.583507 5.091892 4.661713 2.693740 4.242034 12 C 4.105260 4.235991 2.663669 4.689075 5.075047 13 H 4.747340 4.396308 2.481555 5.614505 5.723432 14 H 4.793664 5.171994 3.744060 5.014239 5.698294 15 H 4.474702 5.716031 4.988120 3.775616 5.170296 16 H 3.954839 5.743160 5.587605 2.502031 4.408316 17 S 3.029817 3.482715 2.484441 3.580673 3.992637 18 O 2.374968 3.846648 3.674387 2.013289 3.151083 19 O 4.265901 4.703408 3.027424 4.400495 5.281412 11 12 13 14 15 11 C 0.000000 12 C 3.026635 0.000000 13 H 4.106189 1.079885 0.000000 14 H 2.818666 1.080681 1.801192 0.000000 15 H 1.082054 2.821897 3.857355 2.241651 0.000000 16 H 1.081091 4.107277 5.186556 3.856559 1.804214 17 S 4.225182 3.705198 4.058367 4.550269 4.878909 18 O 3.412314 4.191097 4.888938 4.800433 4.324190 19 O 4.363974 3.568769 3.838809 4.256367 4.779184 16 17 18 19 16 H 0.000000 17 S 4.848249 0.000000 18 O 3.704805 1.702379 0.000000 19 O 5.051731 1.455905 2.610753 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 -0.356669 0.980657 1.706274 2 6 0 -0.455544 -0.406712 1.163655 3 6 0 0.859041 -0.816037 0.543945 4 6 0 1.372972 0.197577 -0.410935 5 6 0 0.450089 1.408307 -0.525185 6 6 0 0.126767 1.910095 0.866457 7 1 0 -0.666405 1.162377 2.728062 8 1 0 -0.840101 -1.146005 1.888464 9 1 0 0.805647 2.188713 -1.227499 10 1 0 0.273323 2.955199 1.093416 11 6 0 2.501754 0.099092 -1.113754 12 6 0 1.462001 -1.971814 0.833239 13 1 0 1.063140 -2.696865 1.527041 14 1 0 2.393154 -2.286312 0.383888 15 1 0 3.167987 -0.751473 -1.054480 16 1 0 2.840144 0.853861 -1.809868 17 16 0 -1.627674 -0.268249 -0.298251 18 8 0 -0.796294 0.974740 -1.111810 19 8 0 -1.548277 -1.524052 -1.030588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3559552 1.1195540 0.9705914 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 352.8267986691 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000125 0.000601 0.001587 Ang= 0.19 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) = -0.323575013884E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024831 0.000035363 0.000023319 2 6 -0.000117849 -0.000030887 0.000029306 3 6 0.000087147 0.000027965 0.000018977 4 6 0.000022667 -0.000022719 0.000018875 5 6 -0.000018565 0.000160881 -0.000051167 6 6 0.000031754 -0.000146939 0.000064523 7 1 0.000000196 0.000019242 0.000000599 8 1 0.000014384 -0.000029998 0.000016479 9 1 0.000038964 0.000008021 -0.000017114 10 1 -0.000008635 -0.000016050 -0.000009304 11 6 -0.000053686 -0.000004577 0.000018325 12 6 -0.000003250 -0.000001962 -0.000028330 13 1 0.000006452 0.000006407 -0.000020405 14 1 -0.000016893 0.000000493 -0.000001946 15 1 0.000000383 -0.000015180 -0.000007548 16 1 -0.000000817 -0.000015590 -0.000007290 17 16 -0.000003072 0.000088230 -0.000053670 18 8 0.000042687 -0.000056070 -0.000014244 19 8 0.000002964 -0.000006631 0.000020616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160881 RMS 0.000043857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111774 RMS 0.000022880 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 18 19 20 DE= -1.86D-06 DEPred=-1.50D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8658D-02 Trust test= 1.24D+00 RLast= 1.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00368 0.00794 0.00989 0.01600 0.01742 Eigenvalues --- 0.01895 0.01992 0.02217 0.02707 0.03109 Eigenvalues --- 0.04247 0.04396 0.04504 0.05342 0.06419 Eigenvalues --- 0.06702 0.07782 0.10267 0.10944 0.12042 Eigenvalues --- 0.12519 0.15477 0.15551 0.15994 0.15999 Eigenvalues --- 0.16019 0.16117 0.16720 0.17916 0.20372 Eigenvalues --- 0.22522 0.24892 0.25236 0.26947 0.28122 Eigenvalues --- 0.32611 0.33585 0.33751 0.33813 0.35062 Eigenvalues --- 0.36962 0.37159 0.37214 0.37232 0.40591 Eigenvalues --- 0.41514 0.43012 0.47531 0.48678 0.73082 Eigenvalues --- 0.77713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.55823416D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43155 -0.45499 0.00252 0.00485 0.01607 Iteration 1 RMS(Cart)= 0.00300281 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82133 -0.00002 -0.00006 -0.00010 -0.00016 2.82117 R2 2.53735 -0.00007 0.00009 -0.00025 -0.00016 2.53719 R3 2.04668 -0.00002 0.00004 -0.00006 -0.00002 2.04666 R4 2.85325 0.00002 -0.00009 0.00000 -0.00010 2.85315 R5 2.08709 0.00003 0.00004 0.00005 0.00010 2.08718 R6 3.55059 0.00006 0.00028 0.00015 0.00042 3.55101 R7 2.80504 0.00000 -0.00003 0.00000 -0.00003 2.80501 R8 2.52338 -0.00004 0.00001 0.00001 0.00002 2.52340 R9 2.88493 0.00000 -0.00005 0.00011 0.00006 2.88499 R10 2.51965 -0.00004 -0.00001 -0.00003 -0.00004 2.51961 R11 2.86154 0.00011 -0.00008 0.00008 0.00000 2.86154 R12 2.09470 -0.00001 0.00005 -0.00003 0.00003 2.09473 R13 2.72905 0.00002 -0.00011 0.00014 0.00003 2.72909 R14 2.03988 0.00001 0.00001 -0.00001 0.00000 2.03988 R15 2.04479 -0.00001 -0.00001 -0.00002 -0.00003 2.04476 R16 2.04297 -0.00001 0.00004 -0.00002 0.00001 2.04298 R17 2.04069 0.00000 0.00002 0.00001 0.00003 2.04072 R18 2.04219 -0.00001 -0.00002 -0.00001 -0.00002 2.04217 R19 3.21703 -0.00005 0.00060 -0.00011 0.00049 3.21752 R20 2.75126 0.00000 -0.00006 0.00003 -0.00003 2.75123 A1 2.02613 0.00000 -0.00003 0.00013 0.00010 2.02623 A2 2.07129 0.00001 0.00001 0.00000 0.00001 2.07130 A3 2.18574 -0.00001 0.00003 -0.00013 -0.00010 2.18564 A4 1.92136 0.00001 0.00060 0.00037 0.00097 1.92234 A5 1.98950 -0.00001 0.00001 -0.00005 -0.00004 1.98945 A6 1.82929 0.00003 -0.00046 0.00015 -0.00031 1.82898 A7 1.97256 -0.00001 -0.00009 -0.00008 -0.00016 1.97240 A8 1.81706 -0.00003 -0.00023 -0.00052 -0.00075 1.81631 A9 1.92062 0.00001 0.00010 0.00010 0.00020 1.92083 A10 1.96098 -0.00001 0.00009 -0.00004 0.00005 1.96103 A11 2.13989 0.00000 0.00003 0.00000 0.00003 2.13993 A12 2.18227 0.00002 -0.00013 0.00004 -0.00008 2.18219 A13 1.96102 0.00002 -0.00008 0.00006 -0.00002 1.96100 A14 2.19169 0.00002 0.00004 0.00005 0.00009 2.19178 A15 2.13046 -0.00004 0.00004 -0.00010 -0.00006 2.13040 A16 1.89980 -0.00005 0.00003 -0.00045 -0.00043 1.89937 A17 1.99529 0.00000 -0.00026 0.00006 -0.00020 1.99509 A18 1.89024 0.00000 0.00021 0.00022 0.00043 1.89066 A19 2.00146 0.00004 -0.00014 0.00029 0.00015 2.00161 A20 1.86348 0.00002 0.00012 0.00003 0.00015 1.86363 A21 1.80374 -0.00001 0.00010 -0.00011 -0.00001 1.80372 A22 2.00679 0.00001 0.00000 0.00001 0.00001 2.00680 A23 2.19884 -0.00002 0.00003 -0.00009 -0.00006 2.19878 A24 2.07723 0.00001 -0.00003 0.00008 0.00005 2.07729 A25 2.15368 -0.00001 0.00014 -0.00006 0.00007 2.15376 A26 2.15655 -0.00001 0.00007 -0.00001 0.00006 2.15660 A27 1.97289 0.00002 -0.00021 0.00007 -0.00013 1.97276 A28 2.15742 0.00000 0.00008 0.00000 0.00008 2.15750 A29 2.15421 -0.00001 0.00011 -0.00004 0.00007 2.15428 A30 1.97143 0.00001 -0.00019 0.00003 -0.00016 1.97127 A31 1.69208 0.00001 0.00001 -0.00013 -0.00013 1.69195 A32 1.86899 -0.00003 0.00013 -0.00021 -0.00008 1.86891 A33 1.94204 0.00001 -0.00003 0.00017 0.00014 1.94218 A34 2.03372 0.00000 -0.00024 0.00022 -0.00001 2.03371 D1 0.88593 0.00001 -0.00043 -0.00005 -0.00048 0.88545 D2 3.12351 0.00000 -0.00003 0.00012 0.00010 3.12361 D3 -1.05869 0.00003 -0.00020 0.00032 0.00012 -1.05857 D4 -2.24890 0.00000 -0.00086 -0.00034 -0.00120 -2.25011 D5 -0.01132 -0.00001 -0.00046 -0.00017 -0.00063 -0.01195 D6 2.08966 0.00002 -0.00063 0.00002 -0.00061 2.08906 D7 0.03741 0.00000 -0.00025 -0.00048 -0.00072 0.03668 D8 -3.13199 -0.00001 -0.00012 -0.00050 -0.00062 -3.13261 D9 -3.11145 0.00001 0.00021 -0.00016 0.00006 -3.11139 D10 0.00234 0.00000 0.00034 -0.00018 0.00016 0.00250 D11 -0.87868 0.00000 0.00152 0.00171 0.00323 -0.87545 D12 2.27234 0.00000 0.00246 0.00071 0.00317 2.27550 D13 -3.12553 0.00001 0.00107 0.00153 0.00260 -3.12293 D14 0.02548 0.00000 0.00201 0.00052 0.00254 0.02802 D15 1.07389 0.00003 0.00113 0.00178 0.00291 1.07680 D16 -2.05829 0.00002 0.00208 0.00078 0.00285 -2.05544 D17 0.93733 -0.00001 0.00088 0.00007 0.00095 0.93828 D18 2.94134 0.00000 0.00089 0.00014 0.00103 2.94237 D19 -1.08101 -0.00002 0.00049 -0.00019 0.00030 -1.08071 D20 0.92301 -0.00001 0.00050 -0.00012 0.00038 0.92338 D21 3.08346 0.00000 0.00067 0.00016 0.00083 3.08429 D22 -1.19571 0.00001 0.00068 0.00023 0.00090 -1.19481 D23 0.00598 -0.00004 -0.00176 -0.00234 -0.00411 0.00187 D24 -3.12986 -0.00004 -0.00211 -0.00322 -0.00533 -3.13519 D25 3.13788 -0.00003 -0.00273 -0.00131 -0.00404 3.13384 D26 0.00204 -0.00003 -0.00308 -0.00219 -0.00527 -0.00323 D27 -0.00218 0.00002 -0.00066 0.00081 0.00015 -0.00203 D28 3.12087 0.00001 -0.00063 0.00028 -0.00035 3.12052 D29 -3.13313 0.00001 0.00041 -0.00032 0.00008 -3.13305 D30 -0.01009 0.00000 0.00044 -0.00085 -0.00042 -0.01050 D31 0.87390 0.00001 0.00103 0.00159 0.00263 0.87653 D32 3.13712 0.00002 0.00065 0.00165 0.00230 3.13942 D33 -1.14587 0.00002 0.00076 0.00168 0.00244 -1.14343 D34 -2.27321 0.00001 0.00137 0.00243 0.00380 -2.26940 D35 -0.00999 0.00002 0.00099 0.00248 0.00347 -0.00651 D36 1.99020 0.00001 0.00110 0.00252 0.00362 1.99382 D37 0.00101 0.00000 -0.00006 0.00064 0.00058 0.00159 D38 3.12925 0.00000 0.00010 0.00046 0.00056 3.12981 D39 -3.13430 0.00000 -0.00044 -0.00031 -0.00076 -3.13506 D40 -0.00607 0.00000 -0.00029 -0.00049 -0.00078 -0.00685 D41 -0.92748 -0.00001 0.00010 0.00000 0.00010 -0.92738 D42 2.23984 0.00001 -0.00002 0.00002 0.00000 2.23985 D43 3.09589 0.00000 0.00055 0.00008 0.00062 3.09651 D44 -0.01998 0.00001 0.00043 0.00010 0.00053 -0.01945 D45 1.10947 -0.00002 0.00043 0.00004 0.00046 1.10993 D46 -2.00639 -0.00001 0.00031 0.00006 0.00037 -2.00603 D47 0.99880 -0.00001 0.00089 0.00002 0.00092 0.99972 D48 -1.04448 0.00004 0.00069 0.00043 0.00112 -1.04337 D49 3.12152 -0.00001 0.00075 0.00013 0.00088 3.12240 D50 0.06386 0.00001 -0.00110 -0.00037 -0.00146 0.06240 D51 -1.88062 0.00003 -0.00124 -0.00012 -0.00135 -1.88197 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009123 0.001800 NO RMS Displacement 0.003003 0.001200 NO Predicted change in Energy=-5.354921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777006 0.944440 0.078741 2 6 0 0.696878 1.124795 -0.075816 3 6 0 1.198332 2.164432 0.897460 4 6 0 0.400715 3.415300 0.848183 5 6 0 -0.732073 3.341861 -0.172663 6 6 0 -1.514723 2.066015 0.056821 7 1 0 -1.167669 -0.057937 0.203689 8 1 0 1.271312 0.182330 -0.034798 9 1 0 -1.350671 4.259586 -0.234697 10 1 0 -2.587617 2.121560 0.161929 11 6 0 0.617206 4.503071 1.588206 12 6 0 2.250975 1.957415 1.692558 13 1 0 2.820116 1.039738 1.704192 14 1 0 2.632604 2.698598 2.380199 15 1 0 1.416551 4.580793 2.313339 16 1 0 0.020937 5.402132 1.518011 17 16 0 0.907289 1.934999 -1.758186 18 8 0 -0.149958 3.242509 -1.490577 19 8 0 2.289677 2.382993 -1.847167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492900 0.000000 3 C 2.461837 1.509824 0.000000 4 C 2.843276 2.487549 1.484349 0.000000 5 C 2.410986 2.639444 2.501593 1.526672 0.000000 6 C 1.342623 2.407211 2.842011 2.473000 1.514262 7 H 1.083046 2.225649 3.319368 3.865045 3.448190 8 H 2.188449 1.104490 2.191611 3.462613 3.743688 9 H 3.378983 3.747615 3.488391 2.225489 1.108481 10 H 2.161213 3.440635 3.856974 3.327888 2.245914 11 C 4.109278 3.766705 2.506805 1.333323 2.503921 12 C 3.577596 2.497123 1.335326 2.502371 3.780783 13 H 3.948475 2.771967 2.132120 3.497076 4.630378 14 H 4.472049 3.500843 2.130959 2.800368 4.272229 15 H 4.798769 4.262618 2.809116 2.130018 3.511657 16 H 4.751760 4.614411 3.500578 2.130822 2.769497 17 S 2.681857 1.879114 2.681380 3.039912 2.679674 18 O 2.852555 2.683914 2.946670 2.408920 1.444170 19 O 3.896550 2.694022 2.961719 3.449456 3.585299 6 7 8 9 10 6 C 0.000000 7 H 2.157125 0.000000 8 H 3.364320 2.462363 0.000000 9 H 2.218930 4.343579 4.851677 0.000000 10 H 1.079460 2.601577 4.323268 2.501700 0.000000 11 C 3.581830 5.089741 4.661631 2.693474 4.239900 12 C 4.107056 4.238573 2.663536 4.688941 5.077572 13 H 4.749516 4.399866 2.481538 5.614461 5.726472 14 H 4.795682 5.174723 3.743919 5.014065 5.701263 15 H 4.473069 5.713723 4.988118 3.775338 5.168147 16 H 3.952594 5.740434 5.587574 2.501740 4.405186 17 S 3.029448 3.482269 2.484839 3.580937 3.991994 18 O 2.375113 3.846975 3.674779 2.013304 3.151108 19 O 4.266041 4.702913 3.027320 4.401568 5.281365 11 12 13 14 15 11 C 0.000000 12 C 3.026625 0.000000 13 H 4.106208 1.079901 0.000000 14 H 2.818725 1.080668 1.801100 0.000000 15 H 1.082040 2.822011 3.857476 2.241856 0.000000 16 H 1.081098 4.107264 5.186573 3.856588 1.804129 17 S 4.228177 3.703192 4.055670 4.548189 4.882303 18 O 3.414157 4.189070 4.886726 4.798063 4.326053 19 O 4.369632 3.565427 3.833778 4.252979 4.785654 16 17 18 19 16 H 0.000000 17 S 4.851813 0.000000 18 O 3.707395 1.702636 0.000000 19 O 5.058340 1.455889 2.611082 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 -0.353937 0.982575 1.705493 2 6 0 -0.456585 -0.404780 1.163776 3 6 0 0.855966 -0.819007 0.543135 4 6 0 1.374552 0.193997 -0.409852 5 6 0 0.454428 1.406684 -0.525992 6 6 0 0.131745 1.910249 0.865153 7 1 0 -0.663624 1.165877 2.727004 8 1 0 -0.843064 -1.142592 1.889148 9 1 0 0.812508 2.185559 -1.228746 10 1 0 0.280550 2.955185 1.091426 11 6 0 2.505653 0.094231 -1.108713 12 6 0 1.453642 -1.978102 0.830144 13 1 0 1.051541 -2.702748 1.522524 14 1 0 2.383099 -2.296231 0.379870 15 1 0 3.170435 -0.757323 -1.047638 16 1 0 2.847684 0.848863 -1.803205 17 16 0 -1.628663 -0.263493 -0.298189 18 8 0 -0.792701 0.975881 -1.113108 19 8 0 -1.553962 -1.520354 -1.029171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565822 1.1196750 0.9698140 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 352.8196221286 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 0.000262 0.001504 Ang= -0.17 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) = -0.323582397589E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020427 -0.000038318 0.000007641 2 6 -0.000023797 -0.000029303 -0.000048753 3 6 0.000012403 0.000003359 0.000096758 4 6 0.000012118 -0.000031428 -0.000008378 5 6 0.000009918 0.000167664 -0.000073409 6 6 -0.000031750 -0.000058532 0.000070390 7 1 0.000002635 0.000003701 0.000017094 8 1 -0.000000880 -0.000010866 0.000002188 9 1 0.000034426 -0.000003710 -0.000033125 10 1 -0.000012908 -0.000006365 -0.000001986 11 6 -0.000034980 0.000030812 0.000015153 12 6 0.000021266 -0.000005793 -0.000048968 13 1 -0.000008178 0.000002674 -0.000021585 14 1 -0.000023331 0.000011465 0.000002948 15 1 0.000004081 -0.000022287 -0.000003880 16 1 -0.000000205 -0.000021569 -0.000011978 17 16 -0.000057374 0.000122352 -0.000004586 18 8 0.000080487 -0.000116825 0.000028562 19 8 -0.000004360 0.000002969 0.000015912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167664 RMS 0.000043842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107586 RMS 0.000022615 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 18 19 20 21 DE= -7.38D-07 DEPred=-5.35D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00235 0.00857 0.00984 0.01559 0.01725 Eigenvalues --- 0.01934 0.01951 0.02213 0.02710 0.03079 Eigenvalues --- 0.04269 0.04426 0.04518 0.05371 0.06529 Eigenvalues --- 0.06881 0.07798 0.10496 0.11026 0.11911 Eigenvalues --- 0.12585 0.15510 0.15704 0.15990 0.16004 Eigenvalues --- 0.16013 0.16122 0.16986 0.17453 0.20378 Eigenvalues --- 0.22556 0.24935 0.25098 0.27105 0.28300 Eigenvalues --- 0.33159 0.33587 0.33764 0.33770 0.36499 Eigenvalues --- 0.37021 0.37178 0.37229 0.37430 0.40673 Eigenvalues --- 0.41663 0.43009 0.47382 0.47932 0.73806 Eigenvalues --- 0.77188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.26734910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43106 -0.27869 -0.27031 0.11731 0.00063 Iteration 1 RMS(Cart)= 0.00254774 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82117 -0.00001 -0.00006 -0.00004 -0.00010 2.82107 R2 2.53719 0.00002 -0.00002 0.00006 0.00004 2.53723 R3 2.04666 0.00000 0.00000 -0.00001 0.00000 2.04666 R4 2.85315 0.00002 -0.00009 0.00015 0.00006 2.85321 R5 2.08718 0.00001 0.00006 0.00003 0.00009 2.08727 R6 3.55101 0.00002 0.00036 -0.00019 0.00017 3.55118 R7 2.80501 0.00000 0.00002 -0.00003 -0.00001 2.80500 R8 2.52340 -0.00005 -0.00001 -0.00002 -0.00004 2.52336 R9 2.88499 -0.00001 -0.00001 0.00009 0.00008 2.88508 R10 2.51961 -0.00002 -0.00003 0.00000 -0.00003 2.51958 R11 2.86154 0.00010 0.00001 0.00018 0.00019 2.86172 R12 2.09473 -0.00002 0.00002 -0.00007 -0.00005 2.09468 R13 2.72909 -0.00003 0.00014 -0.00030 -0.00017 2.72892 R14 2.03988 0.00001 0.00002 0.00000 0.00002 2.03990 R15 2.04476 0.00000 -0.00001 -0.00001 -0.00002 2.04474 R16 2.04298 -0.00002 0.00001 -0.00003 -0.00003 2.04295 R17 2.04072 -0.00001 0.00001 0.00000 0.00001 2.04073 R18 2.04217 0.00000 -0.00001 0.00000 -0.00001 2.04216 R19 3.21752 -0.00011 0.00026 -0.00023 0.00003 3.21755 R20 2.75123 0.00000 -0.00003 -0.00002 -0.00004 2.75119 A1 2.02623 -0.00001 0.00005 0.00001 0.00006 2.02629 A2 2.07130 0.00000 0.00001 -0.00004 -0.00003 2.07126 A3 2.18564 0.00000 -0.00006 0.00004 -0.00002 2.18561 A4 1.92234 0.00000 0.00053 -0.00009 0.00044 1.92278 A5 1.98945 -0.00001 0.00000 -0.00008 -0.00008 1.98937 A6 1.82898 0.00003 -0.00020 0.00031 0.00011 1.82909 A7 1.97240 0.00000 -0.00009 0.00000 -0.00008 1.97232 A8 1.81631 -0.00003 -0.00041 -0.00019 -0.00060 1.81571 A9 1.92083 0.00001 0.00011 0.00007 0.00017 1.92100 A10 1.96103 -0.00001 0.00005 -0.00005 0.00000 1.96102 A11 2.13993 -0.00001 -0.00001 0.00000 -0.00001 2.13992 A12 2.18219 0.00002 -0.00004 0.00004 -0.00001 2.18218 A13 1.96100 0.00002 0.00000 0.00005 0.00004 1.96104 A14 2.19178 0.00001 0.00005 0.00003 0.00008 2.19186 A15 2.13040 -0.00003 -0.00004 -0.00008 -0.00012 2.13028 A16 1.89937 -0.00004 -0.00022 -0.00044 -0.00066 1.89871 A17 1.99509 0.00001 -0.00010 0.00003 -0.00007 1.99502 A18 1.89066 -0.00001 0.00017 0.00028 0.00045 1.89111 A19 2.00161 0.00002 0.00018 0.00009 0.00027 2.00187 A20 1.86363 0.00002 0.00012 0.00005 0.00017 1.86380 A21 1.80372 0.00000 -0.00011 0.00005 -0.00006 1.80366 A22 2.00680 -0.00001 0.00000 -0.00003 -0.00003 2.00677 A23 2.19878 0.00000 -0.00006 0.00006 0.00000 2.19878 A24 2.07729 0.00001 0.00005 -0.00002 0.00003 2.07731 A25 2.15376 -0.00002 0.00004 -0.00008 -0.00004 2.15371 A26 2.15660 -0.00001 0.00003 -0.00002 0.00001 2.15661 A27 1.97276 0.00003 -0.00006 0.00010 0.00004 1.97279 A28 2.15750 -0.00001 0.00003 -0.00001 0.00002 2.15752 A29 2.15428 -0.00002 0.00002 -0.00005 -0.00003 2.15425 A30 1.97127 0.00003 -0.00006 0.00006 0.00001 1.97128 A31 1.69195 0.00002 -0.00006 -0.00004 -0.00011 1.69184 A32 1.86891 -0.00002 0.00002 -0.00018 -0.00016 1.86875 A33 1.94218 -0.00001 -0.00008 0.00023 0.00015 1.94233 A34 2.03371 0.00003 0.00000 0.00019 0.00019 2.03390 D1 0.88545 0.00002 -0.00028 0.00008 -0.00021 0.88525 D2 3.12361 0.00001 0.00005 -0.00006 -0.00001 3.12360 D3 -1.05857 0.00004 0.00005 0.00018 0.00024 -1.05833 D4 -2.25011 0.00001 -0.00077 0.00043 -0.00034 -2.25045 D5 -0.01195 0.00000 -0.00043 0.00029 -0.00015 -0.01209 D6 2.08906 0.00003 -0.00043 0.00053 0.00010 2.08916 D7 0.03668 0.00000 -0.00040 0.00011 -0.00030 0.03639 D8 -3.13261 -0.00002 -0.00047 0.00013 -0.00034 -3.13295 D9 -3.11139 0.00001 0.00012 -0.00027 -0.00015 -3.11154 D10 0.00250 -0.00001 0.00005 -0.00025 -0.00020 0.00230 D11 -0.87545 -0.00003 0.00178 0.00022 0.00200 -0.87345 D12 2.27550 -0.00001 0.00209 0.00164 0.00373 2.27924 D13 -3.12293 -0.00001 0.00140 0.00041 0.00181 -3.12112 D14 0.02802 0.00001 0.00172 0.00183 0.00354 0.03157 D15 1.07680 -0.00001 0.00157 0.00044 0.00201 1.07881 D16 -2.05544 0.00001 0.00189 0.00186 0.00375 -2.05169 D17 0.93828 -0.00001 0.00060 -0.00040 0.00020 0.93848 D18 2.94237 -0.00001 0.00050 -0.00022 0.00028 2.94264 D19 -1.08071 0.00000 0.00026 -0.00035 -0.00008 -1.08079 D20 0.92338 0.00000 0.00016 -0.00016 -0.00001 0.92338 D21 3.08429 0.00001 0.00054 -0.00027 0.00027 3.08456 D22 -1.19481 0.00000 0.00044 -0.00009 0.00035 -1.19446 D23 0.00187 -0.00002 -0.00224 -0.00063 -0.00287 -0.00100 D24 -3.13519 0.00000 -0.00240 -0.00133 -0.00373 -3.13892 D25 3.13384 -0.00004 -0.00256 -0.00209 -0.00466 3.12918 D26 -0.00323 -0.00002 -0.00272 -0.00279 -0.00551 -0.00874 D27 -0.00203 0.00000 0.00007 -0.00074 -0.00066 -0.00269 D28 3.12052 0.00000 -0.00003 -0.00060 -0.00063 3.11989 D29 -3.13305 0.00002 0.00043 0.00087 0.00130 -3.13175 D30 -0.01050 0.00002 0.00032 0.00101 0.00133 -0.00917 D31 0.87653 0.00002 0.00142 0.00069 0.00211 0.87864 D32 3.13942 0.00003 0.00139 0.00046 0.00184 3.14126 D33 -1.14343 0.00002 0.00130 0.00071 0.00201 -1.14141 D34 -2.26940 0.00001 0.00157 0.00135 0.00293 -2.26647 D35 -0.00651 0.00002 0.00154 0.00112 0.00266 -0.00385 D36 1.99382 0.00001 0.00145 0.00138 0.00283 1.99666 D37 0.00159 -0.00001 -0.00001 0.00016 0.00014 0.00173 D38 3.12981 -0.00001 0.00006 0.00011 0.00017 3.12998 D39 -3.13506 0.00000 -0.00019 -0.00060 -0.00079 -3.13585 D40 -0.00685 0.00001 -0.00012 -0.00065 -0.00076 -0.00761 D41 -0.92738 -0.00002 0.00008 -0.00041 -0.00033 -0.92771 D42 2.23985 0.00000 0.00014 -0.00043 -0.00028 2.23956 D43 3.09651 -0.00002 0.00027 -0.00014 0.00013 3.09664 D44 -0.01945 0.00000 0.00033 -0.00016 0.00017 -0.01928 D45 1.10993 -0.00004 0.00023 -0.00028 -0.00004 1.10989 D46 -2.00603 -0.00002 0.00030 -0.00030 0.00000 -2.00603 D47 0.99972 -0.00001 0.00062 -0.00057 0.00005 0.99976 D48 -1.04337 0.00003 0.00072 -0.00022 0.00050 -1.04287 D49 3.12240 -0.00001 0.00052 -0.00037 0.00015 3.12254 D50 0.06240 0.00001 -0.00093 0.00047 -0.00046 0.06193 D51 -1.88197 0.00002 -0.00090 0.00062 -0.00028 -1.88225 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007459 0.001800 NO RMS Displacement 0.002548 0.001200 NO Predicted change in Energy=-3.491883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778014 0.945089 0.079318 2 6 0 0.696013 1.124239 -0.074762 3 6 0 1.198384 2.164494 0.897431 4 6 0 0.400346 3.415103 0.848557 5 6 0 -0.731257 3.342386 -0.173719 6 6 0 -1.514988 2.067154 0.056133 7 1 0 -1.169431 -0.056921 0.204828 8 1 0 1.269696 0.181311 -0.032669 9 1 0 -1.348914 4.260649 -0.236715 10 1 0 -2.587929 2.123475 0.160447 11 6 0 0.614893 4.501859 1.590604 12 6 0 2.253235 1.958862 1.689925 13 1 0 2.823344 1.041768 1.700502 14 1 0 2.635820 2.700715 2.376305 15 1 0 1.412885 4.578878 2.317286 16 1 0 0.018255 5.400681 1.520706 17 16 0 0.907919 1.933276 -1.757604 18 8 0 -0.148207 3.241929 -1.491039 19 8 0 2.290826 2.379683 -1.846108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492846 0.000000 3 C 2.462195 1.509856 0.000000 4 C 2.842751 2.487568 1.484343 0.000000 5 C 2.411068 2.639521 2.501660 1.526716 0.000000 6 C 1.342646 2.407228 2.842471 2.472531 1.514360 7 H 1.083044 2.225577 3.319778 3.864394 3.448273 8 H 2.188382 1.104535 2.191617 3.462620 3.743809 9 H 3.379163 3.747669 3.488392 2.225461 1.108456 10 H 2.161243 3.440650 3.857589 3.327400 2.246029 11 C 4.107893 3.766741 2.506836 1.333305 2.503863 12 C 3.579142 2.497129 1.335306 2.502345 3.780806 13 H 3.950615 2.771984 2.132119 3.497062 4.630414 14 H 4.473548 3.500836 2.130921 2.800305 4.272186 15 H 4.797182 4.262666 2.809136 2.129969 3.511604 16 H 4.750152 4.614415 3.500583 2.130798 2.769372 17 S 2.682007 1.879203 2.680866 3.040644 2.679772 18 O 2.852744 2.683870 2.946008 2.409276 1.444081 19 O 3.896550 2.693926 2.960869 3.450685 3.585619 6 7 8 9 10 6 C 0.000000 7 H 2.157131 0.000000 8 H 3.364335 2.462215 0.000000 9 H 2.219180 4.343798 4.851778 0.000000 10 H 1.079471 2.601583 4.323259 2.502080 0.000000 11 C 3.580333 5.087894 4.661643 2.693291 4.237939 12 C 4.108589 4.240700 2.663525 4.688884 5.079692 13 H 4.751472 4.403000 2.481549 5.614422 5.729200 14 H 4.797271 5.176853 3.743907 5.013918 5.703577 15 H 4.471466 5.711520 4.988124 3.775145 5.165992 16 H 3.950723 5.738254 5.587567 2.501471 4.402566 17 S 3.029528 3.482442 2.485089 3.580931 3.991998 18 O 2.375274 3.847242 3.674871 2.013161 3.151284 19 O 4.266194 4.702845 3.027228 4.401805 5.281492 11 12 13 14 15 11 C 0.000000 12 C 3.026691 0.000000 13 H 4.106283 1.079906 0.000000 14 H 2.818793 1.080664 1.801105 0.000000 15 H 1.082030 2.822100 3.857585 2.241997 0.000000 16 H 1.081084 4.107296 5.186614 3.856620 1.804132 17 S 4.230128 3.700808 4.052423 4.545746 4.884560 18 O 3.415592 4.187089 4.884337 4.795839 4.327560 19 O 4.373028 3.561184 3.827797 4.248629 4.789685 16 17 18 19 16 H 0.000000 17 S 4.854041 0.000000 18 O 3.709249 1.702654 0.000000 19 O 5.062257 1.455865 2.611211 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 -0.351795 0.985069 1.704539 2 6 0 -0.457826 -0.402473 1.164100 3 6 0 0.853386 -0.820952 0.543405 4 6 0 1.375768 0.190871 -0.408754 5 6 0 0.458005 1.405172 -0.527273 6 6 0 0.136145 1.910863 0.863399 7 1 0 -0.661154 1.170040 2.725846 8 1 0 -0.846113 -1.138650 1.890237 9 1 0 0.818114 2.182305 -1.230879 10 1 0 0.287201 2.955699 1.088690 11 6 0 2.508624 0.089455 -1.104494 12 6 0 1.445880 -1.983218 0.828240 13 1 0 1.040515 -2.707421 1.519186 14 1 0 2.373978 -2.304557 0.377453 15 1 0 3.172187 -0.762877 -1.041221 16 1 0 2.853449 0.843374 -1.798357 17 16 0 -1.629268 -0.259780 -0.298352 18 8 0 -0.789760 0.976492 -1.114372 19 8 0 -1.557618 -1.517761 -1.027664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569355 1.1200403 0.9693354 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 352.8209272695 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000196 0.000278 0.001270 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586696824E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000797 -0.000000365 -0.000000869 2 6 0.000016562 -0.000027160 -0.000026108 3 6 0.000017455 0.000024903 0.000004211 4 6 -0.000019824 -0.000044394 -0.000008042 5 6 0.000008559 0.000092386 -0.000016447 6 6 -0.000017316 -0.000040043 0.000032654 7 1 -0.000001494 0.000002554 0.000017772 8 1 -0.000011509 0.000010623 -0.000008224 9 1 0.000014503 -0.000008093 -0.000034167 10 1 -0.000000782 -0.000003003 0.000004836 11 6 -0.000013865 0.000042246 0.000020304 12 6 0.000017057 -0.000024222 -0.000004207 13 1 -0.000015923 -0.000002572 -0.000012587 14 1 -0.000014994 0.000016661 0.000001922 15 1 0.000006136 -0.000016701 0.000000036 16 1 -0.000000340 -0.000016056 -0.000010078 17 16 -0.000091754 0.000102297 0.000018236 18 8 0.000097221 -0.000123123 0.000016632 19 8 0.000011107 0.000014062 0.000004125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123123 RMS 0.000034630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122797 RMS 0.000017265 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 18 19 20 21 22 DE= -4.30D-07 DEPred=-3.49D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00214 0.00900 0.00990 0.01514 0.01697 Eigenvalues --- 0.01915 0.01985 0.02201 0.02724 0.03065 Eigenvalues --- 0.04323 0.04432 0.04519 0.05311 0.06342 Eigenvalues --- 0.06791 0.07815 0.10123 0.10669 0.11535 Eigenvalues --- 0.12585 0.15182 0.15532 0.15990 0.16000 Eigenvalues --- 0.16015 0.16133 0.16609 0.17706 0.20372 Eigenvalues --- 0.22608 0.24938 0.25089 0.26749 0.28484 Eigenvalues --- 0.33326 0.33444 0.33726 0.33829 0.35774 Eigenvalues --- 0.36962 0.37161 0.37228 0.37271 0.40648 Eigenvalues --- 0.41392 0.42568 0.46789 0.48264 0.74020 Eigenvalues --- 0.76641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.52670781D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45593 -0.21219 -0.58376 0.32595 0.01407 Iteration 1 RMS(Cart)= 0.00099385 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82107 0.00000 -0.00001 -0.00001 -0.00002 2.82106 R2 2.53723 -0.00001 -0.00010 0.00014 0.00004 2.53727 R3 2.04666 0.00000 -0.00005 0.00005 0.00000 2.04666 R4 2.85321 -0.00001 0.00009 0.00000 0.00009 2.85331 R5 2.08727 -0.00002 0.00004 -0.00007 -0.00002 2.08724 R6 3.55118 0.00000 -0.00008 0.00010 0.00003 3.55120 R7 2.80500 -0.00001 0.00002 -0.00001 0.00001 2.80501 R8 2.52336 -0.00002 -0.00003 0.00001 -0.00002 2.52334 R9 2.88508 -0.00002 0.00008 -0.00010 -0.00002 2.88505 R10 2.51958 0.00001 -0.00003 0.00007 0.00004 2.51962 R11 2.86172 0.00005 0.00020 -0.00006 0.00014 2.86187 R12 2.09468 -0.00001 -0.00006 -0.00004 -0.00011 2.09457 R13 2.72892 -0.00002 -0.00005 0.00000 -0.00006 2.72886 R14 2.03990 0.00000 0.00001 -0.00001 0.00000 2.03991 R15 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R16 2.04295 -0.00001 -0.00004 -0.00001 -0.00005 2.04290 R17 2.04073 -0.00001 -0.00001 -0.00001 -0.00002 2.04071 R18 2.04216 0.00001 0.00000 0.00002 0.00002 2.04218 R19 3.21755 -0.00012 -0.00036 -0.00031 -0.00067 3.21688 R20 2.75119 0.00001 0.00001 0.00003 0.00004 2.75123 A1 2.02629 0.00000 0.00007 0.00001 0.00008 2.02637 A2 2.07126 0.00000 -0.00002 0.00001 -0.00001 2.07125 A3 2.18561 0.00000 -0.00005 -0.00002 -0.00007 2.18554 A4 1.92278 -0.00001 -0.00011 0.00004 -0.00007 1.92270 A5 1.98937 -0.00001 -0.00007 0.00004 -0.00003 1.98934 A6 1.82909 0.00001 0.00041 -0.00005 0.00036 1.82945 A7 1.97232 0.00000 -0.00001 0.00008 0.00007 1.97239 A8 1.81571 -0.00002 -0.00025 -0.00011 -0.00036 1.81535 A9 1.92100 0.00001 0.00006 -0.00003 0.00003 1.92103 A10 1.96102 0.00000 -0.00008 0.00006 -0.00001 1.96101 A11 2.13992 -0.00001 -0.00002 -0.00003 -0.00006 2.13986 A12 2.18218 0.00002 0.00010 -0.00003 0.00007 2.18226 A13 1.96104 0.00000 0.00009 -0.00003 0.00006 1.96110 A14 2.19186 0.00000 0.00003 -0.00001 0.00002 2.19188 A15 2.13028 -0.00001 -0.00012 0.00004 -0.00008 2.13020 A16 1.89871 -0.00002 -0.00046 -0.00007 -0.00054 1.89818 A17 1.99502 0.00001 0.00013 0.00011 0.00024 1.99526 A18 1.89111 -0.00001 0.00011 0.00010 0.00021 1.89133 A19 2.00187 0.00001 0.00034 -0.00004 0.00030 2.00217 A20 1.86380 0.00001 0.00007 -0.00002 0.00004 1.86385 A21 1.80366 0.00000 -0.00017 -0.00007 -0.00024 1.80342 A22 2.00677 -0.00001 -0.00001 -0.00005 -0.00006 2.00672 A23 2.19878 0.00000 -0.00006 0.00005 0.00000 2.19877 A24 2.07731 0.00001 0.00006 0.00000 0.00006 2.07737 A25 2.15371 -0.00001 -0.00012 -0.00002 -0.00014 2.15357 A26 2.15661 -0.00001 -0.00005 -0.00001 -0.00006 2.15655 A27 1.97279 0.00002 0.00017 0.00003 0.00021 1.97300 A28 2.15752 -0.00001 -0.00005 -0.00005 -0.00010 2.15742 A29 2.15425 -0.00002 -0.00010 -0.00003 -0.00014 2.15412 A30 1.97128 0.00003 0.00015 0.00009 0.00023 1.97151 A31 1.69184 0.00001 -0.00009 -0.00003 -0.00012 1.69172 A32 1.86875 0.00000 -0.00019 0.00003 -0.00016 1.86859 A33 1.94233 -0.00001 0.00001 0.00008 0.00009 1.94242 A34 2.03390 0.00003 0.00030 0.00016 0.00046 2.03435 D1 0.88525 0.00001 0.00021 -0.00008 0.00013 0.88537 D2 3.12360 0.00001 0.00004 0.00010 0.00013 3.12373 D3 -1.05833 0.00003 0.00034 0.00005 0.00039 -1.05794 D4 -2.25045 0.00001 0.00033 0.00004 0.00037 -2.25007 D5 -0.01209 0.00000 0.00016 0.00021 0.00038 -0.01171 D6 2.08916 0.00002 0.00047 0.00017 0.00064 2.08980 D7 0.03639 0.00000 -0.00011 -0.00008 -0.00019 0.03619 D8 -3.13295 -0.00001 -0.00025 0.00010 -0.00014 -3.13310 D9 -3.11154 0.00001 -0.00024 -0.00021 -0.00046 -3.11200 D10 0.00230 -0.00001 -0.00038 -0.00003 -0.00041 0.00190 D11 -0.87345 -0.00002 0.00034 0.00043 0.00077 -0.87268 D12 2.27924 -0.00001 0.00032 0.00024 0.00057 2.27980 D13 -3.12112 -0.00001 0.00054 0.00028 0.00082 -3.12030 D14 0.03157 0.00000 0.00052 0.00009 0.00062 0.03218 D15 1.07881 -0.00001 0.00063 0.00034 0.00097 1.07978 D16 -2.05169 -0.00001 0.00061 0.00015 0.00076 -2.05092 D17 0.93848 -0.00001 -0.00042 0.00008 -0.00034 0.93813 D18 2.94264 -0.00001 -0.00050 0.00016 -0.00034 2.94231 D19 -1.08079 0.00000 -0.00036 0.00010 -0.00026 -1.08105 D20 0.92338 0.00000 -0.00043 0.00018 -0.00025 0.92313 D21 3.08456 0.00000 -0.00023 0.00008 -0.00015 3.08441 D22 -1.19446 0.00000 -0.00031 0.00017 -0.00014 -1.19460 D23 -0.00100 -0.00001 -0.00078 -0.00058 -0.00136 -0.00236 D24 -3.13892 0.00000 -0.00123 -0.00050 -0.00172 -3.14064 D25 3.12918 -0.00001 -0.00076 -0.00039 -0.00115 3.12803 D26 -0.00874 0.00000 -0.00121 -0.00031 -0.00151 -0.01025 D27 -0.00269 0.00000 0.00048 -0.00025 0.00023 -0.00246 D28 3.11989 0.00000 0.00024 -0.00008 0.00016 3.12005 D29 -3.13175 0.00000 0.00046 -0.00046 0.00000 -3.13175 D30 -0.00917 0.00001 0.00022 -0.00029 -0.00007 -0.00924 D31 0.87864 0.00002 0.00073 0.00047 0.00120 0.87985 D32 3.14126 0.00002 0.00090 0.00045 0.00135 -3.14058 D33 -1.14141 0.00002 0.00084 0.00049 0.00132 -1.14009 D34 -2.26647 0.00001 0.00116 0.00039 0.00155 -2.26492 D35 -0.00385 0.00001 0.00132 0.00036 0.00169 -0.00216 D36 1.99666 0.00001 0.00126 0.00040 0.00167 1.99833 D37 0.00173 -0.00001 0.00012 -0.00011 0.00000 0.00174 D38 3.12998 -0.00001 0.00004 0.00004 0.00008 3.13006 D39 -3.13585 0.00000 -0.00037 -0.00002 -0.00039 -3.13624 D40 -0.00761 0.00000 -0.00044 0.00013 -0.00031 -0.00792 D41 -0.92771 -0.00001 -0.00023 -0.00009 -0.00033 -0.92804 D42 2.23956 0.00000 -0.00011 -0.00026 -0.00037 2.23919 D43 3.09664 -0.00002 -0.00029 -0.00014 -0.00043 3.09621 D44 -0.01928 -0.00001 -0.00016 -0.00032 -0.00048 -0.01975 D45 1.10989 -0.00003 -0.00030 -0.00003 -0.00033 1.10956 D46 -2.00603 -0.00002 -0.00018 -0.00020 -0.00037 -2.00640 D47 0.99976 -0.00001 -0.00049 0.00004 -0.00045 0.99932 D48 -1.04287 0.00001 -0.00004 0.00009 0.00005 -1.04282 D49 3.12254 0.00000 -0.00037 0.00017 -0.00020 3.12235 D50 0.06193 0.00000 0.00034 -0.00014 0.00020 0.06213 D51 -1.88225 0.00000 0.00058 -0.00018 0.00040 -1.88185 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002961 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-1.269178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778234 0.945462 0.079798 2 6 0 0.695807 1.124085 -0.074674 3 6 0 1.198624 2.164646 0.897035 4 6 0 0.400245 3.415058 0.848501 5 6 0 -0.730881 3.342674 -0.174309 6 6 0 -1.514984 2.067691 0.056153 7 1 0 -1.169893 -0.056348 0.206171 8 1 0 1.269166 0.180988 -0.032302 9 1 0 -1.348026 4.261154 -0.238165 10 1 0 -2.587906 2.124287 0.160533 11 6 0 0.613879 4.501343 1.591533 12 6 0 2.253933 1.959234 1.688957 13 1 0 2.824160 1.042221 1.699163 14 1 0 2.636677 2.701293 2.375042 15 1 0 1.411338 4.577929 2.318853 16 1 0 0.016945 5.399951 1.521850 17 16 0 0.908239 1.932787 -1.757626 18 8 0 -0.147524 3.241336 -1.491393 19 8 0 2.291312 2.378840 -1.845696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492838 0.000000 3 C 2.462165 1.509904 0.000000 4 C 2.842292 2.487602 1.484349 0.000000 5 C 2.411107 2.639602 2.501703 1.526705 0.000000 6 C 1.342667 2.407302 2.842560 2.472107 1.514434 7 H 1.083047 2.225564 3.319636 3.863752 3.448311 8 H 2.188341 1.104522 2.191699 3.462665 3.743877 9 H 3.379286 3.747690 3.488474 2.225573 1.108400 10 H 2.161263 3.440712 3.857703 3.326926 2.246137 11 C 4.107020 3.766806 2.506872 1.333324 2.503816 12 C 3.579268 2.497123 1.335294 2.502388 3.780844 13 H 3.950817 2.771838 2.132045 3.497048 4.630367 14 H 4.473556 3.500809 2.130842 2.800252 4.272119 15 H 4.796083 4.262627 2.809047 2.129909 3.511526 16 H 4.749136 4.614409 3.500564 2.130755 2.769221 17 S 2.682374 1.879216 2.680543 3.040902 2.679812 18 O 2.852626 2.683478 2.945500 2.409427 1.444052 19 O 3.896693 2.693802 2.960139 3.450882 3.585549 6 7 8 9 10 6 C 0.000000 7 H 2.157112 0.000000 8 H 3.364367 2.462155 0.000000 9 H 2.219410 4.343960 4.851786 0.000000 10 H 1.079473 2.601540 4.323263 2.502492 0.000000 11 C 3.579401 5.086612 4.661729 2.693429 4.236695 12 C 4.108837 4.240732 2.663580 4.689002 5.080032 13 H 4.751762 4.403220 2.481472 5.614437 5.729635 14 H 4.797393 5.176732 3.743972 5.013968 5.703793 15 H 4.470399 5.709877 4.988109 3.775285 5.164558 16 H 3.949561 5.736793 5.587577 2.501531 4.400955 17 S 3.029852 3.483072 2.485118 3.580613 3.992373 18 O 2.375350 3.847296 3.674465 2.012912 3.151528 19 O 4.266349 4.703216 3.027166 4.401368 5.281716 11 12 13 14 15 11 C 0.000000 12 C 3.026812 0.000000 13 H 4.106392 1.079896 0.000000 14 H 2.818826 1.080674 1.801244 0.000000 15 H 1.082035 2.822109 3.857631 2.241959 0.000000 16 H 1.081055 4.107380 5.186685 3.856642 1.804235 17 S 4.230957 3.700071 4.051327 4.545002 4.885444 18 O 3.416400 4.186336 4.883305 4.795075 4.328337 19 O 4.374169 3.559669 3.825768 4.247103 4.791014 16 17 18 19 16 H 0.000000 17 S 4.854956 0.000000 18 O 3.710297 1.702298 0.000000 19 O 5.063618 1.455888 2.611006 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 -0.349928 0.985959 1.704321 2 6 0 -0.458288 -0.401529 1.164226 3 6 0 0.852103 -0.822026 0.543042 4 6 0 1.376054 0.189350 -0.408739 5 6 0 0.459496 1.404477 -0.527967 6 6 0 0.138884 1.910964 0.862785 7 1 0 -0.658230 1.171530 2.725841 8 1 0 -0.847362 -1.136930 1.890707 9 1 0 0.819935 2.180767 -1.232246 10 1 0 0.291442 2.955638 1.087826 11 6 0 2.509525 0.087148 -1.103397 12 6 0 1.442663 -1.985375 0.827418 13 1 0 1.036037 -2.709090 1.518119 14 1 0 2.370191 -2.307997 0.376348 15 1 0 3.172399 -0.765665 -1.039297 16 1 0 2.855456 0.840824 -1.796927 17 16 0 -1.629737 -0.257955 -0.298152 18 8 0 -0.788966 0.976882 -1.114303 19 8 0 -1.559426 -1.516332 -1.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571578 1.1201676 0.9691834 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 352.8256879690 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000018 0.000607 Ang= 0.07 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) = -0.323588674726E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012532 0.000019559 -0.000006484 2 6 0.000024727 -0.000003764 -0.000005652 3 6 -0.000029649 -0.000003744 0.000006784 4 6 0.000007009 0.000002670 -0.000006012 5 6 0.000004158 -0.000000150 0.000009798 6 6 -0.000001448 -0.000021581 0.000002382 7 1 -0.000000717 0.000000767 0.000004276 8 1 -0.000007868 0.000011113 -0.000006099 9 1 -0.000007414 0.000001050 -0.000011346 10 1 0.000006952 0.000000829 0.000007718 11 6 -0.000001582 0.000002277 0.000007680 12 6 0.000015997 -0.000004700 -0.000001191 13 1 -0.000005715 -0.000001704 -0.000001480 14 1 -0.000002164 0.000005380 0.000001053 15 1 0.000001621 -0.000002457 0.000000234 16 1 0.000000725 -0.000002613 -0.000002624 17 16 -0.000036668 0.000029144 0.000017267 18 8 0.000040145 -0.000037344 -0.000013010 19 8 0.000004423 0.000005270 -0.000003293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040145 RMS 0.000012951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045577 RMS 0.000006320 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 17 18 19 20 21 22 23 DE= -1.98D-07 DEPred=-1.27D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 5.49D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 -1 0 0 -1 1 0 -1 0 1 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00222 0.00863 0.00997 0.01562 0.01698 Eigenvalues --- 0.01907 0.02024 0.02213 0.02740 0.03056 Eigenvalues --- 0.04219 0.04413 0.04496 0.05247 0.06075 Eigenvalues --- 0.06698 0.07673 0.09412 0.10721 0.11465 Eigenvalues --- 0.12587 0.14496 0.15543 0.15992 0.15999 Eigenvalues --- 0.16019 0.16147 0.16474 0.17735 0.20363 Eigenvalues --- 0.22490 0.24822 0.25236 0.26677 0.28418 Eigenvalues --- 0.31941 0.33570 0.33746 0.33924 0.34858 Eigenvalues --- 0.36946 0.37147 0.37207 0.37230 0.40696 Eigenvalues --- 0.41428 0.42902 0.46813 0.48375 0.73992 Eigenvalues --- 0.77257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.02263915D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11084 -0.01548 -0.17631 0.04350 0.03745 Iteration 1 RMS(Cart)= 0.00012733 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00000 0.00001 -0.00001 0.00000 2.82106 R2 2.53727 -0.00002 0.00001 -0.00006 -0.00005 2.53722 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85331 -0.00001 0.00003 -0.00004 -0.00001 2.85330 R5 2.08724 -0.00001 0.00000 -0.00004 -0.00004 2.08720 R6 3.55120 -0.00001 -0.00004 0.00004 0.00000 3.55120 R7 2.80501 -0.00001 0.00001 -0.00001 0.00000 2.80501 R8 2.52334 0.00001 -0.00001 0.00002 0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00000 0.00000 2.88505 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86187 0.00000 0.00005 -0.00002 0.00003 2.86190 R12 2.09457 0.00001 -0.00002 0.00002 0.00000 2.09457 R13 2.72886 0.00001 -0.00002 0.00010 0.00007 2.72893 R14 2.03991 -0.00001 0.00000 -0.00002 -0.00002 2.03989 R15 2.04475 0.00000 0.00000 0.00000 0.00001 2.04475 R16 2.04290 0.00000 -0.00001 0.00000 -0.00001 2.04288 R17 2.04071 0.00000 -0.00001 0.00000 -0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 3.21688 -0.00005 -0.00016 -0.00011 -0.00027 3.21660 R20 2.75123 0.00001 0.00001 0.00001 0.00002 2.75125 A1 2.02637 0.00000 0.00001 0.00001 0.00002 2.02639 A2 2.07125 0.00000 -0.00001 0.00001 0.00001 2.07126 A3 2.18554 0.00000 0.00000 -0.00002 -0.00003 2.18551 A4 1.92270 0.00000 -0.00010 0.00000 -0.00010 1.92260 A5 1.98934 0.00000 -0.00001 0.00001 0.00000 1.98934 A6 1.82945 0.00000 0.00012 -0.00004 0.00009 1.82954 A7 1.97239 0.00000 0.00002 0.00003 0.00005 1.97243 A8 1.81535 0.00000 -0.00001 0.00002 0.00000 1.81536 A9 1.92103 0.00000 0.00000 -0.00003 -0.00003 1.92100 A10 1.96101 0.00000 -0.00002 0.00002 0.00001 1.96102 A11 2.13986 0.00000 -0.00001 -0.00002 -0.00003 2.13983 A12 2.18226 0.00000 0.00003 -0.00001 0.00002 2.18228 A13 1.96110 -0.00001 0.00002 -0.00003 -0.00001 1.96108 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13020 0.00001 -0.00002 0.00004 0.00002 2.13023 A16 1.89818 0.00000 -0.00009 0.00001 -0.00009 1.89809 A17 1.99526 0.00000 0.00006 0.00006 0.00011 1.99537 A18 1.89133 0.00000 0.00001 -0.00001 0.00000 1.89132 A19 2.00217 0.00000 0.00006 -0.00003 0.00003 2.00220 A20 1.86385 0.00000 0.00000 0.00002 0.00002 1.86387 A21 1.80342 0.00000 -0.00004 -0.00004 -0.00008 1.80334 A22 2.00672 0.00000 -0.00001 0.00000 -0.00001 2.00670 A23 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 A24 2.07737 0.00000 0.00001 0.00001 0.00002 2.07739 A25 2.15357 0.00000 -0.00004 0.00000 -0.00004 2.15353 A26 2.15655 0.00000 -0.00002 0.00000 -0.00002 2.15653 A27 1.97300 0.00000 0.00006 0.00000 0.00006 1.97306 A28 2.15742 0.00000 -0.00002 -0.00002 -0.00004 2.15738 A29 2.15412 0.00000 -0.00003 -0.00001 -0.00004 2.15407 A30 1.97151 0.00001 0.00006 0.00003 0.00008 1.97159 A31 1.69172 0.00000 -0.00002 0.00001 0.00000 1.69172 A32 1.86859 0.00000 -0.00004 0.00004 0.00001 1.86860 A33 1.94242 0.00000 0.00001 -0.00001 0.00000 1.94242 A34 2.03435 0.00000 0.00009 -0.00001 0.00009 2.03444 D1 0.88537 0.00000 0.00008 -0.00005 0.00003 0.88540 D2 3.12373 0.00000 0.00001 0.00000 0.00001 3.12374 D3 -1.05794 0.00000 0.00008 -0.00005 0.00003 -1.05791 D4 -2.25007 0.00000 0.00019 0.00001 0.00020 -2.24987 D5 -0.01171 0.00000 0.00012 0.00006 0.00018 -0.01153 D6 2.08980 0.00000 0.00019 0.00001 0.00020 2.08999 D7 0.03619 0.00000 0.00003 0.00006 0.00009 0.03628 D8 -3.13310 0.00000 0.00001 0.00013 0.00014 -3.13296 D9 -3.11200 0.00000 -0.00009 0.00000 -0.00009 -3.11209 D10 0.00190 0.00000 -0.00011 0.00007 -0.00004 0.00186 D11 -0.87268 -0.00001 -0.00013 0.00000 -0.00013 -0.87281 D12 2.27980 0.00000 -0.00007 0.00015 0.00007 2.27988 D13 -3.12030 0.00000 -0.00005 -0.00004 -0.00009 -3.12039 D14 0.03218 0.00000 0.00001 0.00010 0.00012 0.03230 D15 1.07978 -0.00001 -0.00004 -0.00003 -0.00007 1.07971 D16 -2.05092 0.00000 0.00002 0.00011 0.00013 -2.05079 D17 0.93813 0.00000 -0.00018 0.00003 -0.00014 0.93799 D18 2.94231 0.00000 -0.00019 0.00004 -0.00014 2.94216 D19 -1.08105 0.00000 -0.00010 0.00004 -0.00006 -1.08111 D20 0.92313 0.00000 -0.00011 0.00005 -0.00006 0.92306 D21 3.08441 0.00000 -0.00012 0.00001 -0.00011 3.08430 D22 -1.19460 0.00000 -0.00013 0.00002 -0.00011 -1.19471 D23 -0.00236 0.00000 0.00007 0.00003 0.00010 -0.00226 D24 -3.14064 0.00000 0.00007 -0.00022 -0.00015 -3.14079 D25 3.12803 0.00000 0.00001 -0.00012 -0.00011 3.12792 D26 -0.01025 0.00000 0.00001 -0.00037 -0.00036 -0.01062 D27 -0.00246 -0.00001 0.00003 -0.00021 -0.00018 -0.00264 D28 3.12005 0.00000 0.00005 -0.00011 -0.00007 3.11999 D29 -3.13175 0.00000 0.00010 -0.00005 0.00005 -3.13170 D30 -0.00924 0.00000 0.00012 0.00005 0.00017 -0.00908 D31 0.87985 0.00000 0.00003 -0.00001 0.00002 0.87986 D32 -3.14058 0.00000 0.00008 0.00000 0.00008 -3.14050 D33 -1.14009 0.00000 0.00007 -0.00003 0.00004 -1.14005 D34 -2.26492 0.00000 0.00003 0.00023 0.00026 -2.26467 D35 -0.00216 0.00000 0.00008 0.00024 0.00032 -0.00184 D36 1.99833 0.00000 0.00007 0.00021 0.00028 1.99860 D37 0.00174 0.00000 -0.00004 0.00016 0.00012 0.00186 D38 3.13006 0.00000 -0.00004 0.00009 0.00006 3.13011 D39 -3.13624 0.00000 -0.00004 -0.00011 -0.00015 -3.13639 D40 -0.00792 0.00000 -0.00004 -0.00018 -0.00022 -0.00814 D41 -0.92804 -0.00001 -0.00009 -0.00005 -0.00013 -0.92817 D42 2.23919 0.00000 -0.00007 -0.00011 -0.00018 2.23901 D43 3.09621 -0.00001 -0.00014 -0.00010 -0.00024 3.09597 D44 -0.01975 -0.00001 -0.00012 -0.00017 -0.00029 -0.02004 D45 1.10956 -0.00001 -0.00012 -0.00005 -0.00017 1.10939 D46 -2.00640 0.00000 -0.00010 -0.00012 -0.00022 -2.00662 D47 0.99932 0.00000 -0.00020 0.00006 -0.00014 0.99918 D48 -1.04282 0.00000 -0.00010 0.00004 -0.00005 -1.04287 D49 3.12235 0.00000 -0.00015 0.00009 -0.00005 3.12229 D50 0.06213 0.00000 0.00019 -0.00005 0.00015 0.06228 D51 -1.88185 -0.00001 0.00024 -0.00010 0.00014 -1.88171 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.783293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,15) 1.082 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7023 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1026 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.674 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1627 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9808 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8198 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0094 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0122 -DE/DX = 0.0 ! ! A9 A(8,2,17) 110.0671 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3576 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.605 -DE/DX = 0.0 ! ! A12 A(4,3,12) 125.0342 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3626 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5854 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0517 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7576 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3198 -DE/DX = 0.0 ! ! A18 A(4,5,18) 108.365 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.716 -DE/DX = 0.0 ! ! A20 A(6,5,18) 106.7906 -DE/DX = 0.0 ! ! A21 A(9,5,18) 103.3284 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9764 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.9805 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0247 -DE/DX = 0.0 ! ! A25 A(4,11,15) 123.3905 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.5611 -DE/DX = 0.0 ! ! A27 A(15,11,16) 113.0446 -DE/DX = 0.0 ! ! A28 A(3,12,13) 123.6113 -DE/DX = 0.0 ! ! A29 A(3,12,14) 123.4217 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.9592 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.9284 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.0623 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2925 -DE/DX = 0.0 ! ! A34 A(5,18,17) 116.5598 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7282 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9768 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -60.6154 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9198 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6712 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 119.7366 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0736 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.5133 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3045 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1086 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0009 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 130.623 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.78 -DE/DX = 0.0 ! ! D14 D(8,2,3,12) 1.8439 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 61.867 -DE/DX = 0.0 ! ! D16 D(17,2,3,12) -117.5091 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 53.7511 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 168.5817 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -61.9394 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 52.8912 -DE/DX = 0.0 ! ! D21 D(8,2,17,18) 176.7237 -DE/DX = 0.0 ! ! D22 D(8,2,17,19) -68.4457 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1353 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9455 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.2228 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.5874 -DE/DX = 0.0 ! ! D27 D(2,3,12,13) -0.141 -DE/DX = 0.0 ! ! D28 D(2,3,12,14) 178.7658 -DE/DX = 0.0 ! ! D29 D(4,3,12,13) -179.4363 -DE/DX = 0.0 ! ! D30 D(4,3,12,14) -0.5295 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4114 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.9418 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) -65.3223 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7706 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) -0.1239 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) 114.4956 -DE/DX = 0.0 ! ! D37 D(3,4,11,15) 0.0996 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 179.3391 -DE/DX = 0.0 ! ! D39 D(5,4,11,15) -179.6933 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -0.4539 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1725 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.296 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3996 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.1318 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) 63.5731 -DE/DX = 0.0 ! ! D46 D(18,5,6,10) -114.9584 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) 57.2567 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) -59.7491 -DE/DX = 0.0 ! ! D49 D(9,5,18,17) 178.8974 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.5599 -DE/DX = 0.0 ! ! D51 D(19,17,18,5) -107.822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778234 0.945462 0.079798 2 6 0 0.695807 1.124085 -0.074674 3 6 0 1.198624 2.164646 0.897035 4 6 0 0.400245 3.415058 0.848501 5 6 0 -0.730881 3.342674 -0.174309 6 6 0 -1.514984 2.067691 0.056153 7 1 0 -1.169893 -0.056348 0.206171 8 1 0 1.269166 0.180988 -0.032302 9 1 0 -1.348026 4.261154 -0.238165 10 1 0 -2.587906 2.124287 0.160533 11 6 0 0.613879 4.501343 1.591533 12 6 0 2.253933 1.959234 1.688957 13 1 0 2.824160 1.042221 1.699163 14 1 0 2.636677 2.701293 2.375042 15 1 0 1.411338 4.577929 2.318853 16 1 0 0.016945 5.399951 1.521850 17 16 0 0.908239 1.932787 -1.757626 18 8 0 -0.147524 3.241336 -1.491393 19 8 0 2.291312 2.378840 -1.845696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492838 0.000000 3 C 2.462165 1.509904 0.000000 4 C 2.842292 2.487602 1.484349 0.000000 5 C 2.411107 2.639602 2.501703 1.526705 0.000000 6 C 1.342667 2.407302 2.842560 2.472107 1.514434 7 H 1.083047 2.225564 3.319636 3.863752 3.448311 8 H 2.188341 1.104522 2.191699 3.462665 3.743877 9 H 3.379286 3.747690 3.488474 2.225573 1.108400 10 H 2.161263 3.440712 3.857703 3.326926 2.246137 11 C 4.107020 3.766806 2.506872 1.333324 2.503816 12 C 3.579268 2.497123 1.335294 2.502388 3.780844 13 H 3.950817 2.771838 2.132045 3.497048 4.630367 14 H 4.473556 3.500809 2.130842 2.800252 4.272119 15 H 4.796083 4.262627 2.809047 2.129909 3.511526 16 H 4.749136 4.614409 3.500564 2.130755 2.769221 17 S 2.682374 1.879216 2.680543 3.040902 2.679812 18 O 2.852626 2.683478 2.945500 2.409427 1.444052 19 O 3.896693 2.693802 2.960139 3.450882 3.585549 6 7 8 9 10 6 C 0.000000 7 H 2.157112 0.000000 8 H 3.364367 2.462155 0.000000 9 H 2.219410 4.343960 4.851786 0.000000 10 H 1.079473 2.601540 4.323263 2.502492 0.000000 11 C 3.579401 5.086612 4.661729 2.693429 4.236695 12 C 4.108837 4.240732 2.663580 4.689002 5.080032 13 H 4.751762 4.403220 2.481472 5.614437 5.729635 14 H 4.797393 5.176732 3.743972 5.013968 5.703793 15 H 4.470399 5.709877 4.988109 3.775285 5.164558 16 H 3.949561 5.736793 5.587577 2.501531 4.400955 17 S 3.029852 3.483072 2.485118 3.580613 3.992373 18 O 2.375350 3.847296 3.674465 2.012912 3.151528 19 O 4.266349 4.703216 3.027166 4.401368 5.281716 11 12 13 14 15 11 C 0.000000 12 C 3.026812 0.000000 13 H 4.106392 1.079896 0.000000 14 H 2.818826 1.080674 1.801244 0.000000 15 H 1.082035 2.822109 3.857631 2.241959 0.000000 16 H 1.081055 4.107380 5.186685 3.856642 1.804235 17 S 4.230957 3.700071 4.051327 4.545002 4.885444 18 O 3.416400 4.186336 4.883305 4.795075 4.328337 19 O 4.374169 3.559669 3.825768 4.247103 4.791014 16 17 18 19 16 H 0.000000 17 S 4.854956 0.000000 18 O 3.710297 1.702298 0.000000 19 O 5.063618 1.455888 2.611006 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 -0.349928 0.985959 1.704321 2 6 0 -0.458288 -0.401529 1.164226 3 6 0 0.852103 -0.822026 0.543042 4 6 0 1.376054 0.189350 -0.408739 5 6 0 0.459496 1.404477 -0.527967 6 6 0 0.138884 1.910964 0.862785 7 1 0 -0.658230 1.171530 2.725841 8 1 0 -0.847362 -1.136930 1.890707 9 1 0 0.819935 2.180767 -1.232246 10 1 0 0.291442 2.955638 1.087826 11 6 0 2.509525 0.087148 -1.103397 12 6 0 1.442663 -1.985375 0.827418 13 1 0 1.036037 -2.709090 1.518119 14 1 0 2.370191 -2.307997 0.376348 15 1 0 3.172399 -0.765665 -1.039297 16 1 0 2.855456 0.840824 -1.796927 17 16 0 -1.629737 -0.257955 -0.298152 18 8 0 -0.788966 0.976882 -1.114303 19 8 0 -1.559426 -1.516332 -1.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571578 1.1201676 0.9691834 ********************************************************************** 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 -- -1.17308 -1.11267 -1.03891 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90309 -0.86571 -0.79887 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51910 -0.50480 -0.49428 Alpha occ. eigenvalues -- -0.47268 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01787 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11655 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20694 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23222 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250155 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835807 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311770 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360117 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 0.839186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837231 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839299 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843084 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822589 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 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 6.652693 Mulliken charges: 1 1 C -0.095700 2 C -0.414602 3 C 0.087710 4 C -0.047141 5 C 0.156549 6 C -0.250155 7 H 0.149671 8 H 0.178923 9 H 0.148916 10 H 0.164193 11 C -0.311770 12 C -0.360117 13 H 0.160814 14 H 0.162769 15 H 0.160701 16 H 0.156916 17 S 1.177411 18 O -0.572395 19 O -0.652693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053971 2 C -0.235679 3 C 0.087710 4 C -0.047141 5 C 0.305465 6 C -0.085962 11 C 0.005847 12 C -0.036534 17 S 1.177411 18 O -0.572395 19 O -0.652693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7549 Y= 1.5132 Z= 3.5024 Tot= 3.8893 N-N= 3.528256879690D+02 E-N=-6.337236222686D+02 KE=-3.453658926196D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.7782344505,0.9454620921,0.0797979852|C ,0.6958068436,1.1240851479,-0.0746737115|C,1.1986236974,2.1646464479,0 .8970354218|C,0.4002450443,3.4150577015,0.8485014962|C,-0.7308809377,3 .3426738219,-0.174308974|C,-1.5149835257,2.0676905938,0.0561527706|H,- 1.1698933228,-0.0563478424,0.2061712509|H,1.2691662611,0.1809876877,-0 .0323020278|H,-1.3480258099,4.261153888,-0.2381652369|H,-2.5879063909, 2.1242867771,0.1605330506|C,0.613878837,4.5013433006,1.5915334632|C,2. 2539326732,1.959233605,1.6889569794|H,2.8241604721,1.0422212005,1.6991 629865|H,2.6366767426,2.701292575,2.3750419575|H,1.4113378164,4.577929 2485,2.318852589|H,0.0169451155,5.3999505284,1.5218501613|S,0.90823938 94,1.9327865703,-1.7576260628|O,-0.1475241107,3.2413363835,-1.49139339 85|O,2.2913122656,2.3788400228,-1.8456962205||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0323589|RMSD=5.555e-009|RMSF=1.295e-005|Dipole=-0.887 6305,-0.9797481,0.7704674|PG=C01 [X(C8H8O2S1)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:22:34 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7782344505,0.9454620921,0.0797979852 C,0,0.6958068436,1.1240851479,-0.0746737115 C,0,1.1986236974,2.1646464479,0.8970354218 C,0,0.4002450443,3.4150577015,0.8485014962 C,0,-0.7308809377,3.3426738219,-0.174308974 C,0,-1.5149835257,2.0676905938,0.0561527706 H,0,-1.1698933228,-0.0563478424,0.2061712509 H,0,1.2691662611,0.1809876877,-0.0323020278 H,0,-1.3480258099,4.261153888,-0.2381652369 H,0,-2.5879063909,2.1242867771,0.1605330506 C,0,0.613878837,4.5013433006,1.5915334632 C,0,2.2539326732,1.959233605,1.6889569794 H,0,2.8241604721,1.0422212005,1.6991629865 H,0,2.6366767426,2.701292575,2.3750419575 H,0,1.4113378164,4.5779292485,2.318852589 H,0,0.0169451155,5.3999505284,1.5218501613 S,0,0.9082393894,1.9327865703,-1.7576260628 O,0,-0.1475241107,3.2413363835,-1.4913933985 O,0,2.2913122656,2.3788400228,-1.8456962205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7023 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1026 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.674 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2223 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1627 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.9808 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8198 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.0094 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.0122 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 110.0671 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3576 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 122.605 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 125.0342 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3626 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5854 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0517 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7576 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.3198 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 108.365 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.716 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 106.7906 calculate D2E/DX2 analytically ! ! A21 A(9,5,18) 103.3284 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9764 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.9805 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.0247 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 123.3905 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.5611 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 113.0446 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 123.6113 calculate D2E/DX2 analytically ! ! A29 A(3,12,14) 123.4217 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.9592 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 96.9284 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 107.0623 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2925 calculate D2E/DX2 analytically ! ! A34 A(5,18,17) 116.5598 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7282 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9768 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -60.6154 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.9198 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.6712 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 119.7366 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0736 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.5133 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.3045 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1086 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.0009 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 130.623 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -178.78 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,12) 1.8439 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 61.867 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,12) -117.5091 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 53.7511 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) 168.5817 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -61.9394 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 52.8912 calculate D2E/DX2 analytically ! ! D21 D(8,2,17,18) 176.7237 calculate D2E/DX2 analytically ! ! D22 D(8,2,17,19) -68.4457 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1353 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -179.9455 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 179.2228 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -0.5874 calculate D2E/DX2 analytically ! ! D27 D(2,3,12,13) -0.141 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,14) 178.7658 calculate D2E/DX2 analytically ! ! D29 D(4,3,12,13) -179.4363 calculate D2E/DX2 analytically ! ! D30 D(4,3,12,14) -0.5295 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4114 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -179.9418 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,18) -65.3223 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -129.7706 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) -0.1239 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,18) 114.4956 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,15) 0.0996 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 179.3391 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,15) -179.6933 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -0.4539 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1725 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 128.296 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 177.3996 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -1.1318 calculate D2E/DX2 analytically ! ! D45 D(18,5,6,1) 63.5731 calculate D2E/DX2 analytically ! ! D46 D(18,5,6,10) -114.9584 calculate D2E/DX2 analytically ! ! D47 D(4,5,18,17) 57.2567 calculate D2E/DX2 analytically ! ! D48 D(6,5,18,17) -59.7491 calculate D2E/DX2 analytically ! ! D49 D(9,5,18,17) 178.8974 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) 3.5599 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,5) -107.822 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 -0.778234 0.945462 0.079798 2 6 0 0.695807 1.124085 -0.074674 3 6 0 1.198624 2.164646 0.897035 4 6 0 0.400245 3.415058 0.848501 5 6 0 -0.730881 3.342674 -0.174309 6 6 0 -1.514984 2.067691 0.056153 7 1 0 -1.169893 -0.056348 0.206171 8 1 0 1.269166 0.180988 -0.032302 9 1 0 -1.348026 4.261154 -0.238165 10 1 0 -2.587906 2.124287 0.160533 11 6 0 0.613879 4.501343 1.591533 12 6 0 2.253933 1.959234 1.688957 13 1 0 2.824160 1.042221 1.699163 14 1 0 2.636677 2.701293 2.375042 15 1 0 1.411338 4.577929 2.318853 16 1 0 0.016945 5.399951 1.521850 17 16 0 0.908239 1.932787 -1.757626 18 8 0 -0.147524 3.241336 -1.491393 19 8 0 2.291312 2.378840 -1.845696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492838 0.000000 3 C 2.462165 1.509904 0.000000 4 C 2.842292 2.487602 1.484349 0.000000 5 C 2.411107 2.639602 2.501703 1.526705 0.000000 6 C 1.342667 2.407302 2.842560 2.472107 1.514434 7 H 1.083047 2.225564 3.319636 3.863752 3.448311 8 H 2.188341 1.104522 2.191699 3.462665 3.743877 9 H 3.379286 3.747690 3.488474 2.225573 1.108400 10 H 2.161263 3.440712 3.857703 3.326926 2.246137 11 C 4.107020 3.766806 2.506872 1.333324 2.503816 12 C 3.579268 2.497123 1.335294 2.502388 3.780844 13 H 3.950817 2.771838 2.132045 3.497048 4.630367 14 H 4.473556 3.500809 2.130842 2.800252 4.272119 15 H 4.796083 4.262627 2.809047 2.129909 3.511526 16 H 4.749136 4.614409 3.500564 2.130755 2.769221 17 S 2.682374 1.879216 2.680543 3.040902 2.679812 18 O 2.852626 2.683478 2.945500 2.409427 1.444052 19 O 3.896693 2.693802 2.960139 3.450882 3.585549 6 7 8 9 10 6 C 0.000000 7 H 2.157112 0.000000 8 H 3.364367 2.462155 0.000000 9 H 2.219410 4.343960 4.851786 0.000000 10 H 1.079473 2.601540 4.323263 2.502492 0.000000 11 C 3.579401 5.086612 4.661729 2.693429 4.236695 12 C 4.108837 4.240732 2.663580 4.689002 5.080032 13 H 4.751762 4.403220 2.481472 5.614437 5.729635 14 H 4.797393 5.176732 3.743972 5.013968 5.703793 15 H 4.470399 5.709877 4.988109 3.775285 5.164558 16 H 3.949561 5.736793 5.587577 2.501531 4.400955 17 S 3.029852 3.483072 2.485118 3.580613 3.992373 18 O 2.375350 3.847296 3.674465 2.012912 3.151528 19 O 4.266349 4.703216 3.027166 4.401368 5.281716 11 12 13 14 15 11 C 0.000000 12 C 3.026812 0.000000 13 H 4.106392 1.079896 0.000000 14 H 2.818826 1.080674 1.801244 0.000000 15 H 1.082035 2.822109 3.857631 2.241959 0.000000 16 H 1.081055 4.107380 5.186685 3.856642 1.804235 17 S 4.230957 3.700071 4.051327 4.545002 4.885444 18 O 3.416400 4.186336 4.883305 4.795075 4.328337 19 O 4.374169 3.559669 3.825768 4.247103 4.791014 16 17 18 19 16 H 0.000000 17 S 4.854956 0.000000 18 O 3.710297 1.702298 0.000000 19 O 5.063618 1.455888 2.611006 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 -0.349928 0.985959 1.704321 2 6 0 -0.458288 -0.401529 1.164226 3 6 0 0.852103 -0.822026 0.543042 4 6 0 1.376054 0.189350 -0.408739 5 6 0 0.459496 1.404477 -0.527967 6 6 0 0.138884 1.910964 0.862785 7 1 0 -0.658230 1.171530 2.725841 8 1 0 -0.847362 -1.136930 1.890707 9 1 0 0.819935 2.180767 -1.232246 10 1 0 0.291442 2.955638 1.087826 11 6 0 2.509525 0.087148 -1.103397 12 6 0 1.442663 -1.985375 0.827418 13 1 0 1.036037 -2.709090 1.518119 14 1 0 2.370191 -2.307997 0.376348 15 1 0 3.172399 -0.765665 -1.039297 16 1 0 2.855456 0.840824 -1.796927 17 16 0 -1.629737 -0.257955 -0.298152 18 8 0 -0.788966 0.976882 -1.114303 19 8 0 -1.559426 -1.516332 -1.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571578 1.1201676 0.9691834 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 352.8256879690 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.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) = -0.323588674748E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17308 -1.11267 -1.03891 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90309 -0.86571 -0.79887 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51910 -0.50480 -0.49428 Alpha occ. eigenvalues -- -0.47268 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01787 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11655 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20694 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23222 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250155 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835807 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311770 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360117 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 0.839186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837231 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839299 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843084 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822589 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 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 6.652693 Mulliken charges: 1 1 C -0.095700 2 C -0.414602 3 C 0.087710 4 C -0.047141 5 C 0.156549 6 C -0.250155 7 H 0.149671 8 H 0.178923 9 H 0.148916 10 H 0.164193 11 C -0.311770 12 C -0.360117 13 H 0.160814 14 H 0.162769 15 H 0.160701 16 H 0.156916 17 S 1.177411 18 O -0.572395 19 O -0.652693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053971 2 C -0.235679 3 C 0.087710 4 C -0.047141 5 C 0.305465 6 C -0.085962 11 C 0.005847 12 C -0.036534 17 S 1.177411 18 O -0.572395 19 O -0.652693 APT charges: 1 1 C -0.051686 2 C -0.547086 3 C 0.177782 4 C -0.046852 5 C 0.368547 6 C -0.365427 7 H 0.173209 8 H 0.170803 9 H 0.104673 10 H 0.202663 11 C -0.393333 12 C -0.468809 13 H 0.205945 14 H 0.175470 15 H 0.170105 16 H 0.202099 17 S 1.409541 18 O -0.772981 19 O -0.714656 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121522 2 C -0.376283 3 C 0.177782 4 C -0.046852 5 C 0.473220 6 C -0.162765 11 C -0.021129 12 C -0.087393 17 S 1.409541 18 O -0.772981 19 O -0.714656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7549 Y= 1.5132 Z= 3.5024 Tot= 3.8893 N-N= 3.528256879690D+02 E-N=-6.337236223007D+02 KE=-3.453658926346D+01 Exact polarizability: 89.168 7.476 110.086 -9.821 -12.796 79.816 Approx polarizability: 63.259 7.813 92.957 -9.996 -9.847 63.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8054 -0.0853 -0.0240 0.4039 2.0599 2.2461 Low frequencies --- 55.6772 111.1359 177.5376 Diagonal vibrational polarizability: 31.2383148 11.5879366 24.4035945 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6771 111.1359 177.5376 Red. masses -- 4.0853 6.3263 5.3456 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3181 4.3204 4.9812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.04 -0.02 -0.13 -0.02 0.16 0.00 -0.04 2 6 0.04 0.02 0.00 0.02 -0.11 -0.09 -0.01 -0.01 -0.02 3 6 -0.01 -0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 -0.03 4 6 0.06 0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 -0.08 5 6 -0.01 -0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 -0.13 6 6 -0.02 0.03 -0.08 -0.04 -0.09 0.01 0.16 -0.04 -0.08 7 1 0.06 0.06 -0.03 -0.04 -0.17 -0.02 0.30 0.02 0.00 8 1 0.07 0.04 0.04 0.03 -0.16 -0.14 0.00 0.04 0.04 9 1 -0.04 -0.03 -0.10 0.03 0.01 0.04 -0.11 -0.14 -0.21 10 1 -0.04 0.04 -0.11 -0.07 -0.09 0.04 0.31 -0.06 -0.10 11 6 0.19 0.16 0.23 0.09 0.06 0.02 0.11 0.06 0.18 12 6 -0.11 -0.10 -0.23 0.27 0.12 0.18 0.05 0.03 0.13 13 1 -0.16 -0.15 -0.30 0.33 0.13 0.22 0.11 0.10 0.24 14 1 -0.16 -0.14 -0.30 0.37 0.24 0.31 0.07 0.03 0.17 15 1 0.26 0.23 0.33 0.12 0.09 0.02 0.21 0.15 0.36 16 1 0.24 0.21 0.30 0.07 0.08 0.04 0.16 0.08 0.23 17 16 -0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 0.06 18 8 0.02 -0.09 -0.05 0.08 -0.07 -0.09 -0.22 0.07 0.09 19 8 -0.12 -0.05 0.12 -0.41 0.07 -0.02 0.09 0.12 -0.21 4 5 6 A A A Frequencies -- 226.4101 293.3152 302.7623 Red. masses -- 7.0799 6.4174 3.2790 Frc consts -- 0.2138 0.3253 0.1771 IR Inten -- 14.5749 5.2982 5.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.02 0.02 0.12 -0.01 0.13 -0.06 0.07 2 6 -0.11 0.01 -0.13 0.00 0.10 0.00 0.00 -0.01 0.01 3 6 -0.09 0.00 -0.11 0.03 0.10 0.04 0.00 -0.05 0.00 4 6 -0.04 0.00 -0.08 0.10 0.08 0.04 -0.03 -0.03 0.01 5 6 0.02 0.04 0.02 0.06 0.05 0.07 -0.05 -0.03 -0.01 6 6 0.22 -0.06 0.10 0.20 0.10 0.07 -0.02 -0.05 0.00 7 1 0.21 -0.15 0.07 -0.03 0.12 -0.03 0.32 -0.10 0.14 8 1 -0.17 -0.03 -0.20 0.05 0.16 0.08 -0.05 -0.02 -0.03 9 1 -0.01 0.07 0.04 -0.07 0.02 -0.03 -0.01 -0.01 0.03 10 1 0.46 -0.13 0.23 0.40 0.06 0.11 -0.01 -0.05 -0.01 11 6 0.04 0.09 0.04 0.00 0.12 -0.12 -0.06 0.22 -0.09 12 6 -0.01 0.08 0.09 -0.18 0.01 0.07 -0.13 -0.08 0.15 13 1 -0.02 0.13 0.13 -0.38 0.08 0.04 -0.28 0.04 0.20 14 1 0.06 0.11 0.21 -0.20 -0.16 0.16 -0.14 -0.24 0.26 15 1 0.05 0.10 0.03 0.04 0.15 -0.26 0.10 0.35 -0.25 16 1 0.10 0.15 0.14 -0.14 0.16 -0.15 -0.27 0.37 -0.03 17 16 -0.04 0.02 -0.19 0.02 -0.19 -0.03 0.01 0.05 0.01 18 8 -0.07 0.15 0.07 0.04 -0.08 0.17 0.06 -0.09 -0.15 19 8 -0.01 -0.27 0.31 -0.24 -0.09 -0.22 0.07 0.05 0.01 7 8 9 A A A Frequencies -- 345.4452 363.7227 392.4469 Red. masses -- 3.5134 6.8711 2.6571 Frc consts -- 0.2470 0.5356 0.2411 IR Inten -- 0.8965 35.0534 2.5090 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 0.02 -0.02 -0.06 0.08 -0.05 2 6 -0.04 0.04 0.06 0.17 -0.01 0.06 -0.06 0.02 0.06 3 6 -0.07 0.05 0.05 0.11 -0.13 0.11 -0.05 -0.08 0.13 4 6 -0.09 0.08 0.07 -0.11 -0.06 0.06 -0.05 -0.11 0.10 5 6 -0.09 0.06 0.01 -0.05 0.03 -0.03 0.03 -0.08 0.00 6 6 0.02 0.03 0.05 -0.16 0.11 -0.10 0.13 0.00 -0.02 7 1 0.60 -0.06 0.26 0.20 0.02 0.01 -0.18 0.18 -0.10 8 1 -0.11 0.06 0.04 0.03 0.06 0.04 -0.13 0.10 0.09 9 1 -0.09 0.07 0.02 0.11 -0.05 -0.03 0.09 -0.14 -0.04 10 1 0.13 0.01 0.07 -0.51 0.18 -0.21 0.30 -0.02 -0.03 11 6 -0.09 -0.10 0.10 -0.10 0.02 0.08 -0.10 0.12 0.00 12 6 0.05 0.08 -0.09 0.02 -0.19 0.07 0.14 -0.05 -0.08 13 1 0.19 -0.03 -0.14 0.01 -0.11 0.15 0.37 -0.22 -0.13 14 1 0.06 0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 -0.27 15 1 -0.20 -0.18 0.20 0.00 0.10 0.14 0.10 0.27 -0.14 16 1 0.02 -0.21 0.05 -0.17 0.01 0.03 -0.35 0.25 0.01 17 16 0.01 -0.03 -0.05 0.19 -0.01 -0.10 -0.02 0.02 -0.03 18 8 0.04 -0.10 -0.13 -0.16 0.26 0.04 0.02 -0.01 0.00 19 8 -0.04 -0.02 -0.07 -0.19 -0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4251 470.6469 512.2028 Red. masses -- 3.3246 2.9838 3.6156 Frc consts -- 0.3886 0.3894 0.5589 IR Inten -- 12.1987 7.9460 10.0334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.02 -0.12 -0.05 0.02 0.00 0.05 0.21 2 6 -0.02 0.00 0.08 -0.01 -0.05 0.05 0.04 0.10 0.14 3 6 -0.15 -0.05 -0.14 0.08 0.13 0.12 0.02 0.09 0.05 4 6 -0.15 -0.08 -0.17 -0.01 0.05 -0.01 0.08 -0.11 -0.12 5 6 0.01 0.04 0.00 -0.07 -0.02 -0.10 0.01 -0.16 0.05 6 6 0.03 -0.03 0.04 0.11 -0.17 0.02 -0.08 -0.08 0.03 7 1 -0.24 0.09 -0.03 -0.20 0.02 -0.02 0.02 0.13 0.20 8 1 0.04 0.02 0.13 -0.01 -0.11 -0.02 0.01 0.04 0.04 9 1 0.05 0.09 0.08 -0.07 0.05 -0.03 -0.02 -0.10 0.08 10 1 0.11 -0.04 0.07 0.44 -0.24 0.13 -0.24 -0.01 -0.19 11 6 -0.01 0.03 0.05 0.00 -0.01 0.00 0.14 0.00 -0.07 12 6 -0.01 0.07 0.01 -0.06 0.03 -0.02 -0.01 0.05 -0.03 13 1 0.28 0.29 0.42 -0.18 -0.01 -0.13 0.24 0.22 0.28 14 1 -0.18 -0.05 -0.24 -0.09 -0.04 -0.03 -0.27 -0.13 -0.45 15 1 -0.12 -0.06 -0.09 0.18 0.16 0.40 0.31 0.14 0.04 16 1 0.23 0.23 0.39 -0.19 -0.26 -0.36 0.02 -0.01 -0.14 17 16 0.13 -0.03 0.05 0.09 0.01 0.02 -0.04 0.03 -0.10 18 8 0.07 0.00 -0.05 -0.08 0.06 -0.11 -0.05 -0.03 0.04 19 8 -0.05 0.01 -0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 562.0158 614.5572 618.2606 Red. masses -- 2.7374 1.8416 1.2961 Frc consts -- 0.5094 0.4098 0.2919 IR Inten -- 9.0233 6.2882 5.1455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 -0.10 0.02 0.00 -0.02 2 6 0.14 0.06 -0.07 -0.04 -0.10 0.02 -0.02 0.00 -0.04 3 6 0.15 -0.05 0.00 0.00 0.05 0.06 -0.03 -0.03 -0.05 4 6 -0.05 0.03 -0.02 0.01 0.07 0.07 -0.05 -0.03 -0.04 5 6 -0.10 0.04 0.06 0.06 0.06 -0.05 0.02 0.03 0.03 6 6 0.07 0.08 0.11 0.00 -0.03 -0.07 -0.02 0.06 0.02 7 1 -0.24 -0.02 -0.04 0.12 -0.05 -0.08 0.02 -0.05 -0.01 8 1 0.14 0.04 -0.08 -0.06 -0.10 0.00 -0.01 0.02 -0.02 9 1 -0.13 0.06 0.07 0.01 0.02 -0.12 0.05 0.04 0.05 10 1 0.32 0.02 0.19 -0.08 -0.04 0.01 -0.11 0.07 0.03 11 6 -0.03 -0.02 0.04 -0.04 0.01 0.01 -0.01 0.00 0.01 12 6 0.06 -0.12 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 13 1 0.16 0.16 0.39 0.28 0.29 0.45 0.07 0.05 0.10 14 1 -0.21 -0.48 -0.25 -0.38 -0.27 -0.52 -0.02 -0.02 -0.04 15 1 -0.14 -0.11 0.10 -0.09 -0.03 -0.05 0.34 0.32 0.54 16 1 0.12 -0.08 0.07 -0.03 0.01 0.01 -0.34 -0.29 -0.47 17 16 -0.07 0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 18 8 -0.02 -0.05 -0.09 0.03 -0.02 0.07 0.06 -0.01 0.03 19 8 0.02 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.3140 697.9512 751.3013 Red. masses -- 6.4525 3.5316 4.7998 Frc consts -- 1.5104 1.0136 1.5963 IR Inten -- 59.7781 47.3569 3.1241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 0.04 -0.03 0.00 0.01 -0.04 -0.06 2 6 0.07 -0.04 0.06 0.15 -0.10 0.28 -0.05 0.01 -0.15 3 6 0.00 -0.02 -0.07 0.03 0.02 -0.01 0.18 0.17 0.28 4 6 -0.09 0.06 -0.04 -0.10 0.03 -0.09 -0.21 -0.17 -0.27 5 6 -0.07 0.00 0.00 0.09 0.11 -0.04 0.04 0.02 0.01 6 6 0.04 0.00 -0.02 0.06 -0.05 -0.03 -0.03 0.05 0.02 7 1 -0.25 0.07 -0.13 -0.35 0.26 -0.16 0.25 -0.22 0.05 8 1 0.04 -0.06 -0.01 0.30 -0.07 0.34 -0.16 -0.04 -0.23 9 1 -0.47 -0.05 -0.25 0.09 0.15 0.01 0.08 0.05 0.06 10 1 0.07 -0.02 0.01 -0.27 0.01 -0.04 -0.13 0.05 0.06 11 6 -0.06 0.01 0.04 -0.05 0.03 0.03 -0.02 0.01 0.04 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 13 1 -0.24 -0.05 -0.17 -0.28 -0.06 -0.20 -0.21 -0.19 -0.34 14 1 0.16 0.04 0.33 0.14 0.01 0.32 -0.03 0.02 -0.07 15 1 -0.12 -0.03 0.22 -0.07 0.02 0.18 -0.02 0.01 0.02 16 1 0.05 -0.10 -0.01 0.04 -0.03 0.02 0.20 0.22 0.37 17 16 0.12 0.15 -0.12 -0.12 -0.01 -0.05 -0.01 -0.01 0.02 18 8 -0.10 -0.37 0.26 0.09 0.04 -0.03 0.09 -0.03 0.07 19 8 0.00 0.09 0.03 0.01 -0.03 -0.02 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.3129 837.6064 864.4526 Red. masses -- 2.3202 3.9170 1.8648 Frc consts -- 0.9221 1.6191 0.8211 IR Inten -- 14.0295 3.1154 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.13 0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 -0.08 0.14 -0.03 0.14 -0.06 0.09 -0.04 0.03 3 6 -0.02 -0.06 0.05 0.06 -0.08 -0.05 0.02 0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 0.05 5 6 -0.05 0.10 0.00 0.08 0.07 -0.16 -0.01 -0.11 0.05 6 6 -0.09 0.10 0.00 -0.09 -0.20 -0.12 -0.07 0.03 -0.03 7 1 0.52 -0.03 0.12 0.42 0.13 0.32 0.41 -0.12 0.10 8 1 -0.06 0.03 0.23 -0.04 0.08 -0.12 0.33 -0.07 0.11 9 1 -0.12 0.14 0.01 0.05 0.12 -0.12 0.19 -0.18 0.05 10 1 0.51 -0.06 0.33 0.35 -0.25 -0.12 0.51 -0.08 0.08 11 6 0.12 0.00 -0.08 -0.07 0.05 0.02 -0.05 -0.03 0.06 12 6 0.02 -0.08 0.04 0.08 -0.10 0.00 0.00 0.09 -0.05 13 1 0.13 -0.20 -0.02 -0.02 -0.01 0.05 -0.27 0.27 0.00 14 1 0.04 0.03 -0.01 0.08 -0.24 0.14 -0.02 -0.13 0.12 15 1 0.12 0.00 -0.01 -0.22 -0.07 0.18 0.06 0.06 -0.07 16 1 0.20 -0.07 -0.10 0.09 -0.09 -0.03 -0.24 0.10 0.09 17 16 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.11 0.02 0.12 0.03 0.03 0.02 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0420 948.8082 966.8674 Red. masses -- 1.7886 1.5848 1.5876 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2841 9.8318 3.1918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.03 -0.03 -0.01 -0.14 0.02 -0.05 2 6 0.08 0.05 -0.03 0.12 0.02 -0.05 0.06 0.02 -0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 4 6 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 5 6 0.02 0.15 -0.09 0.00 -0.05 0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 -0.03 0.12 -0.04 0.05 7 1 -0.18 -0.05 -0.01 -0.12 -0.10 -0.05 0.63 -0.19 0.23 8 1 0.12 -0.01 -0.05 0.26 -0.02 0.01 0.26 0.00 0.09 9 1 -0.11 0.15 -0.11 0.09 -0.07 0.03 -0.05 0.03 -0.01 10 1 0.13 -0.10 0.26 0.30 -0.08 0.03 -0.53 0.09 -0.12 11 6 0.03 -0.12 0.05 -0.02 0.06 -0.02 -0.01 -0.01 0.01 12 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 -0.01 0.03 13 1 0.11 -0.10 -0.02 0.37 -0.33 -0.06 0.14 -0.13 -0.02 14 1 -0.01 0.18 -0.08 -0.05 0.52 -0.26 -0.01 0.19 -0.09 15 1 0.41 0.20 -0.38 -0.21 -0.09 0.19 0.02 0.01 -0.03 16 1 -0.47 0.26 0.15 0.21 -0.13 -0.07 -0.06 0.02 0.01 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.02 -0.03 0.01 0.03 0.01 0.02 -0.03 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6136 1035.9155 1042.0080 Red. masses -- 1.3839 3.1464 1.4154 Frc consts -- 0.8644 1.9893 0.9054 IR Inten -- 15.0823 66.7160 132.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 2 6 0.01 -0.01 0.01 0.04 0.06 0.01 -0.01 -0.01 -0.01 3 6 0.03 0.03 0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 4 6 -0.01 -0.01 -0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.04 5 6 -0.03 -0.01 -0.01 0.29 0.08 0.07 -0.06 -0.01 0.01 6 6 0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 -0.02 -0.01 7 1 0.01 0.00 0.00 0.09 -0.04 0.03 -0.02 0.05 -0.03 8 1 -0.05 -0.04 -0.06 -0.15 0.06 -0.09 0.06 0.03 0.06 9 1 -0.03 0.01 0.00 0.45 -0.13 0.00 -0.10 0.11 0.11 10 1 -0.01 0.01 -0.04 0.09 -0.11 0.44 -0.01 0.01 -0.12 11 6 0.03 0.02 0.04 0.02 0.10 0.04 0.08 0.05 0.12 12 6 -0.09 -0.07 -0.12 0.01 0.02 -0.03 0.02 0.02 0.04 13 1 0.34 0.28 0.50 -0.09 0.10 0.02 -0.08 -0.11 -0.15 14 1 0.34 0.30 0.49 0.03 -0.05 0.08 -0.10 -0.07 -0.16 15 1 -0.08 -0.08 -0.15 -0.32 -0.20 -0.06 -0.28 -0.27 -0.52 16 1 -0.10 -0.07 -0.13 -0.01 -0.26 -0.33 -0.37 -0.26 -0.45 17 16 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 18 8 0.02 0.01 0.01 -0.20 -0.08 -0.08 0.04 0.01 0.02 19 8 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8956 1074.0061 1091.9225 Red. masses -- 2.0659 2.3453 1.9643 Frc consts -- 1.3699 1.5939 1.3798 IR Inten -- 9.5272 138.8428 118.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.01 0.04 -0.01 0.03 -0.04 -0.03 2 6 -0.01 0.09 -0.03 0.02 -0.06 0.02 -0.06 0.06 -0.04 3 6 0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 4 6 0.00 0.02 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 5 6 -0.01 0.02 0.15 0.01 0.01 0.12 -0.03 -0.02 -0.02 6 6 -0.01 -0.12 -0.10 0.01 -0.03 -0.08 -0.01 -0.04 0.01 7 1 0.08 0.27 -0.13 0.16 0.39 -0.03 -0.11 -0.17 -0.04 8 1 0.05 0.35 0.27 -0.23 -0.34 -0.42 0.45 0.43 0.64 9 1 -0.02 0.44 0.60 -0.10 0.26 0.33 -0.11 0.02 -0.03 10 1 0.00 -0.13 -0.01 0.14 0.02 -0.32 -0.11 -0.06 0.20 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.01 12 6 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.03 13 1 0.02 0.03 0.04 0.10 -0.09 0.00 0.01 0.08 0.08 14 1 0.03 0.00 0.04 0.00 0.13 -0.05 0.05 -0.06 0.09 15 1 0.10 0.07 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.03 16 1 -0.01 0.08 0.10 -0.10 0.08 0.08 0.05 -0.01 0.01 17 16 0.00 -0.05 -0.02 0.00 0.09 0.06 0.01 0.09 0.04 18 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 19 8 0.00 0.10 0.05 0.01 -0.17 -0.10 0.00 -0.15 -0.09 31 32 33 A A A Frequencies -- 1118.4966 1145.9549 1195.5060 Red. masses -- 1.7407 1.1681 1.4567 Frc consts -- 1.2831 0.9038 1.2267 IR Inten -- 52.2751 3.5691 5.9667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 -0.06 -0.05 0.03 -0.01 -0.04 0.00 0.04 3 6 0.05 0.02 0.00 0.05 0.01 -0.04 0.09 0.02 -0.07 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.12 -0.04 5 6 0.08 0.03 0.01 -0.06 0.01 0.03 -0.03 -0.01 -0.01 6 6 0.00 0.04 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 7 1 -0.09 0.08 0.03 0.12 0.62 -0.08 -0.04 -0.10 0.00 8 1 0.73 -0.29 0.21 0.22 -0.21 -0.10 -0.32 0.31 0.18 9 1 0.16 0.04 0.08 0.12 -0.30 -0.22 0.71 -0.30 0.06 10 1 0.17 0.10 -0.39 -0.22 -0.09 0.51 0.01 0.01 -0.09 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.03 13 1 0.12 -0.07 0.03 0.06 -0.06 -0.01 0.15 -0.14 -0.01 14 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 15 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.11 0.06 -0.12 16 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 -0.15 0.08 0.05 17 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.03 0.01 19 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6070 1225.3659 1258.0994 Red. masses -- 1.5046 2.2684 1.8261 Frc consts -- 1.2736 2.0068 1.7029 IR Inten -- 20.6085 13.9130 41.9226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 2 6 0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.19 0.13 3 6 -0.05 -0.01 0.03 -0.06 -0.01 0.05 0.01 0.00 -0.02 4 6 0.03 -0.06 0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 5 6 -0.10 0.02 -0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 6 6 0.03 0.02 0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 7 1 -0.03 -0.02 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 8 1 0.13 -0.22 -0.16 0.06 0.02 0.01 0.27 -0.47 -0.34 9 1 0.61 0.29 0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 10 1 -0.11 0.01 0.16 0.12 0.03 -0.54 -0.01 -0.03 0.02 11 6 0.01 0.02 -0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 12 6 0.01 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.02 0.00 13 1 -0.07 0.07 0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 14 1 0.00 -0.05 0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 15 1 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 16 1 0.14 -0.07 -0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1311.4096 1312.7073 1330.4664 Red. masses -- 2.2514 2.4320 1.1568 Frc consts -- 2.2813 2.4691 1.2065 IR Inten -- 16.4017 0.2896 18.1808 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.07 0.00 0.04 0.01 0.00 0.01 0.01 2 6 -0.01 -0.13 -0.02 0.09 -0.04 -0.08 0.03 -0.03 -0.02 3 6 0.03 0.00 -0.02 -0.18 -0.03 0.14 -0.04 0.03 0.01 4 6 0.00 -0.01 0.00 -0.06 0.20 -0.08 0.04 -0.02 -0.01 5 6 -0.03 0.01 0.09 0.02 -0.08 0.03 -0.02 0.02 0.01 6 6 0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 -0.01 -0.01 7 1 -0.18 -0.60 0.12 0.04 0.10 0.00 0.01 0.03 0.00 8 1 -0.09 0.03 0.06 0.16 -0.07 -0.04 -0.05 0.07 0.04 9 1 -0.04 -0.01 0.03 0.13 -0.15 -0.02 0.06 -0.04 -0.02 10 1 -0.22 -0.13 0.58 -0.05 -0.05 0.20 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.04 0.00 -0.03 12 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.05 -0.01 13 1 -0.08 0.06 0.03 0.14 -0.11 -0.03 0.39 -0.27 -0.10 14 1 0.00 0.16 -0.10 -0.03 -0.42 0.26 -0.05 -0.43 0.28 15 1 -0.02 -0.02 0.04 0.37 0.26 -0.41 -0.28 -0.23 0.33 16 1 -0.04 0.02 0.01 0.24 -0.17 -0.06 -0.38 0.29 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8252 1736.8839 1790.9223 Red. masses -- 1.4496 8.5750 9.7412 Frc consts -- 1.5585 15.2414 18.4084 IR Inten -- 40.1968 6.4274 6.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.01 3 6 0.07 0.06 -0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 4 6 -0.01 -0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 5 6 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 7 1 -0.02 -0.04 0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 8 1 -0.14 0.11 0.06 0.03 -0.16 -0.17 -0.09 0.07 0.03 9 1 -0.13 0.10 0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 11 6 -0.06 0.02 0.03 0.00 0.00 0.00 -0.21 0.03 0.13 12 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 13 1 0.44 -0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 14 1 -0.05 -0.32 0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 15 1 0.21 0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 16 1 0.42 -0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 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 -- 1803.4636 2705.5135 2720.1464 Red. masses -- 9.9224 1.0676 1.0704 Frc consts -- 19.0143 4.6041 4.6666 IR Inten -- 0.5020 55.5750 40.2604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 3 6 0.08 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 0.02 0.10 8 1 0.03 -0.06 0.01 0.02 0.03 -0.03 0.34 0.63 -0.62 9 1 0.09 -0.04 -0.03 0.34 0.70 -0.62 -0.02 -0.03 0.03 10 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 11 6 -0.42 0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 13 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.13 14 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.15 0.06 0.07 15 1 -0.16 0.22 -0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 -0.18 0.18 -0.03 -0.06 0.06 -0.01 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 -- 2723.7053 2729.3717 2757.8703 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7990 4.8050 IR Inten -- 78.7555 75.7424 100.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 7 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 8 1 -0.03 -0.06 0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 9 1 -0.03 -0.07 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 10 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.45 -0.09 11 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 13 1 -0.03 -0.07 0.06 0.20 0.45 -0.40 0.00 0.00 0.00 14 1 -0.11 0.04 0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 15 1 0.47 -0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 -0.25 -0.43 0.43 -0.05 -0.08 0.08 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 -- 2772.9695 2781.0521 2789.7452 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8371 IR Inten -- 157.5070 169.3442 124.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.13 0.07 0.43 0.01 0.00 -0.03 -0.02 0.01 0.05 8 1 -0.02 -0.04 0.04 0.00 -0.01 0.01 -0.02 -0.03 0.03 9 1 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 10 1 0.13 0.85 0.17 -0.01 -0.06 -0.01 0.01 0.07 0.01 11 6 0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.01 13 1 0.01 0.02 -0.02 -0.12 -0.22 0.21 -0.24 -0.44 0.42 14 1 -0.03 0.01 0.02 0.25 -0.09 -0.12 0.52 -0.18 -0.25 15 1 -0.05 0.06 0.00 -0.37 0.48 -0.04 0.19 -0.24 0.02 16 1 -0.02 -0.05 0.05 -0.21 -0.46 0.42 0.10 0.22 -0.20 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 -- 1329.794641611.134981862.12549 X 0.99513 -0.07509 -0.06381 Y 0.07176 0.99602 -0.05285 Z 0.06752 0.04801 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05376 0.04651 Rotational constants (GHZ): 1.35716 1.12017 0.96918 Zero-point vibrational energy 353111.7 (Joules/Mol) 84.39571 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.11 159.90 255.44 325.75 422.01 (Kelvin) 435.61 497.02 523.32 564.64 640.87 677.16 736.94 808.61 884.21 889.54 906.88 1004.19 1080.95 1181.68 1205.13 1243.75 1341.00 1365.12 1391.10 1481.38 1490.45 1499.22 1526.39 1545.25 1571.03 1609.27 1648.77 1720.06 1724.53 1763.03 1810.12 1886.82 1888.69 1914.24 1943.53 2498.99 2576.73 2594.78 3892.63 3913.68 3918.80 3926.95 3967.96 3989.68 4001.31 4013.82 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.450 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143913D-45 -45.841900 -105.554874 Total V=0 0.104837D+17 16.020515 36.888598 Vib (Bot) 0.235113D-59 -59.628723 -137.300208 Vib (Bot) 1 0.371073D+01 0.569459 1.311229 Vib (Bot) 2 0.184245D+01 0.265395 0.611095 Vib (Bot) 3 0.113227D+01 0.053950 0.124224 Vib (Bot) 4 0.871276D+00 -0.059844 -0.137797 Vib (Bot) 5 0.650788D+00 -0.186560 -0.429571 Vib (Bot) 6 0.627159D+00 -0.202622 -0.466555 Vib (Bot) 7 0.535664D+00 -0.271108 -0.624249 Vib (Bot) 8 0.502676D+00 -0.298712 -0.687809 Vib (Bot) 9 0.456663D+00 -0.340404 -0.783809 Vib (Bot) 10 0.386423D+00 -0.412937 -0.950823 Vib (Bot) 11 0.358193D+00 -0.445883 -1.026684 Vib (Bot) 12 0.317384D+00 -0.498415 -1.147644 Vib (Bot) 13 0.276001D+00 -0.559089 -1.287349 Vib (Bot) 14 0.239327D+00 -0.621009 -1.429925 Vib (Bot) 15 0.236970D+00 -0.625307 -1.439823 Vib (V=0) 0.171274D+03 2.233691 5.143265 Vib (V=0) 1 0.424427D+01 0.627803 1.445569 Vib (V=0) 2 0.240909D+01 0.381853 0.879248 Vib (V=0) 3 0.173775D+01 0.239988 0.552593 Vib (V=0) 4 0.150455D+01 0.177407 0.408494 Vib (V=0) 5 0.132069D+01 0.120800 0.278151 Vib (V=0) 6 0.130208D+01 0.114637 0.263961 Vib (V=0) 7 0.123276D+01 0.090878 0.209255 Vib (V=0) 8 0.120900D+01 0.082427 0.189795 Vib (V=0) 9 0.117716D+01 0.070834 0.163102 Vib (V=0) 10 0.113192D+01 0.053816 0.123915 Vib (V=0) 11 0.111506D+01 0.047299 0.108911 Vib (V=0) 12 0.109223D+01 0.038313 0.088218 Vib (V=0) 13 0.107112D+01 0.029838 0.068704 Vib (V=0) 14 0.105433D+01 0.022975 0.052902 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715005D+06 5.854309 13.480045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012531 0.000019559 -0.000006484 2 6 0.000024726 -0.000003764 -0.000005652 3 6 -0.000029646 -0.000003743 0.000006781 4 6 0.000007007 0.000002669 -0.000006011 5 6 0.000004156 -0.000000151 0.000009802 6 6 -0.000001448 -0.000021580 0.000002382 7 1 -0.000000717 0.000000767 0.000004275 8 1 -0.000007868 0.000011113 -0.000006099 9 1 -0.000007414 0.000001050 -0.000011346 10 1 0.000006952 0.000000828 0.000007716 11 6 -0.000001581 0.000002278 0.000007679 12 6 0.000015996 -0.000004700 -0.000001190 13 1 -0.000005715 -0.000001704 -0.000001481 14 1 -0.000002164 0.000005380 0.000001053 15 1 0.000001622 -0.000002457 0.000000234 16 1 0.000000724 -0.000002614 -0.000002622 17 16 -0.000036660 0.000029151 0.000017268 18 8 0.000040146 -0.000037348 -0.000013011 19 8 0.000004415 0.000005266 -0.000003294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040146 RMS 0.000012951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045580 RMS 0.000006320 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03868 0.04372 0.04505 0.04940 Eigenvalues --- 0.05621 0.05750 0.08013 0.08482 0.08547 Eigenvalues --- 0.08720 0.09494 0.09669 0.09931 0.10450 Eigenvalues --- 0.10643 0.10689 0.13703 0.14377 0.15111 Eigenvalues --- 0.15567 0.16561 0.20014 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27071 0.27925 Eigenvalues --- 0.28085 0.28591 0.30254 0.32568 0.34549 Eigenvalues --- 0.36376 0.43389 0.48696 0.64541 0.77300 Eigenvalues --- 0.78146 Angle between quadratic step and forces= 58.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013695 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00000 0.00000 0.00003 0.00003 2.82109 R2 2.53727 -0.00002 0.00000 -0.00003 -0.00003 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85331 -0.00001 0.00000 -0.00001 -0.00001 2.85330 R5 2.08724 -0.00001 0.00000 -0.00006 -0.00006 2.08719 R6 3.55120 -0.00001 0.00000 -0.00005 -0.00005 3.55116 R7 2.80501 -0.00001 0.00000 0.00000 0.00000 2.80502 R8 2.52334 0.00001 0.00000 0.00002 0.00002 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86187 0.00000 0.00000 0.00002 0.00002 2.86189 R12 2.09457 0.00001 0.00000 0.00001 0.00001 2.09459 R13 2.72886 0.00001 0.00000 0.00005 0.00005 2.72892 R14 2.03991 -0.00001 0.00000 -0.00002 -0.00002 2.03988 R15 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R17 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 3.21688 -0.00005 0.00000 -0.00031 -0.00031 3.21656 R20 2.75123 0.00001 0.00000 0.00002 0.00002 2.75125 A1 2.02637 0.00000 0.00000 0.00001 0.00001 2.02638 A2 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A3 2.18554 0.00000 0.00000 -0.00001 -0.00001 2.18553 A4 1.92270 0.00000 0.00000 -0.00012 -0.00012 1.92258 A5 1.98934 0.00000 0.00000 0.00001 0.00001 1.98935 A6 1.82945 0.00000 0.00000 0.00006 0.00006 1.82951 A7 1.97239 0.00000 0.00000 0.00007 0.00007 1.97246 A8 1.81535 0.00000 0.00000 0.00005 0.00005 1.81540 A9 1.92103 0.00000 0.00000 -0.00005 -0.00005 1.92098 A10 1.96101 0.00000 0.00000 0.00003 0.00003 1.96104 A11 2.13986 0.00000 0.00000 -0.00003 -0.00003 2.13983 A12 2.18226 0.00000 0.00000 0.00000 0.00000 2.18226 A13 1.96110 -0.00001 0.00000 -0.00004 -0.00004 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13020 0.00001 0.00000 0.00005 0.00005 2.13025 A16 1.89818 0.00000 0.00000 -0.00009 -0.00009 1.89809 A17 1.99526 0.00000 0.00000 0.00016 0.00016 1.99541 A18 1.89133 0.00000 0.00000 0.00000 0.00000 1.89132 A19 2.00217 0.00000 0.00000 -0.00001 -0.00001 2.00216 A20 1.86385 0.00000 0.00000 0.00004 0.00004 1.86389 A21 1.80342 0.00000 0.00000 -0.00010 -0.00010 1.80332 A22 2.00672 0.00000 0.00000 -0.00002 -0.00002 2.00670 A23 2.19877 0.00000 0.00000 0.00003 0.00003 2.19880 A24 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 A25 2.15357 0.00000 0.00000 -0.00002 -0.00002 2.15355 A26 2.15655 0.00000 0.00000 -0.00002 -0.00002 2.15653 A27 1.97300 0.00000 0.00000 0.00005 0.00005 1.97305 A28 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A29 2.15412 0.00000 0.00000 -0.00004 -0.00004 2.15408 A30 1.97151 0.00001 0.00000 0.00008 0.00008 1.97159 A31 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A32 1.86859 0.00000 0.00000 0.00003 0.00003 1.86861 A33 1.94242 0.00000 0.00000 0.00000 0.00000 1.94242 A34 2.03435 0.00000 0.00000 0.00011 0.00011 2.03446 D1 0.88537 0.00000 0.00000 0.00002 0.00002 0.88539 D2 3.12373 0.00000 0.00000 0.00002 0.00002 3.12375 D3 -1.05794 0.00000 0.00000 -0.00001 -0.00001 -1.05795 D4 -2.25007 0.00000 0.00000 0.00020 0.00020 -2.24987 D5 -0.01171 0.00000 0.00000 0.00020 0.00020 -0.01152 D6 2.08980 0.00000 0.00000 0.00017 0.00017 2.08997 D7 0.03619 0.00000 0.00000 0.00011 0.00011 0.03630 D8 -3.13310 0.00000 0.00000 0.00031 0.00031 -3.13278 D9 -3.11200 0.00000 0.00000 -0.00009 -0.00009 -3.11209 D10 0.00190 0.00000 0.00000 0.00012 0.00012 0.00201 D11 -0.87268 -0.00001 0.00000 -0.00014 -0.00014 -0.87282 D12 2.27980 0.00000 0.00000 0.00001 0.00001 2.27981 D13 -3.12030 0.00000 0.00000 -0.00010 -0.00010 -3.12040 D14 0.03218 0.00000 0.00000 0.00005 0.00005 0.03223 D15 1.07978 -0.00001 0.00000 -0.00010 -0.00010 1.07968 D16 -2.05092 0.00000 0.00000 0.00004 0.00004 -2.05088 D17 0.93813 0.00000 0.00000 -0.00007 -0.00007 0.93807 D18 2.94231 0.00000 0.00000 -0.00006 -0.00006 2.94225 D19 -1.08105 0.00000 0.00000 0.00003 0.00003 -1.08102 D20 0.92313 0.00000 0.00000 0.00004 0.00004 0.92316 D21 3.08441 0.00000 0.00000 -0.00006 -0.00006 3.08435 D22 -1.19460 0.00000 0.00000 -0.00005 -0.00005 -1.19465 D23 -0.00236 0.00000 0.00000 0.00010 0.00010 -0.00227 D24 -3.14064 0.00000 0.00000 -0.00006 -0.00006 -3.14070 D25 3.12803 0.00000 0.00000 -0.00005 -0.00005 3.12797 D26 -0.01025 0.00000 0.00000 -0.00021 -0.00021 -0.01046 D27 -0.00246 -0.00001 0.00000 -0.00019 -0.00019 -0.00265 D28 3.12005 0.00000 0.00000 -0.00009 -0.00009 3.11996 D29 -3.13175 0.00000 0.00000 -0.00002 -0.00002 -3.13177 D30 -0.00924 0.00000 0.00000 0.00007 0.00007 -0.00917 D31 0.87985 0.00000 0.00000 0.00006 0.00006 0.87990 D32 -3.14058 0.00000 0.00000 0.00009 0.00009 -3.14049 D33 -1.14009 0.00000 0.00000 0.00005 0.00005 -1.14004 D34 -2.26492 0.00000 0.00000 0.00020 0.00020 -2.26472 D35 -0.00216 0.00000 0.00000 0.00023 0.00023 -0.00193 D36 1.99833 0.00000 0.00000 0.00020 0.00020 1.99852 D37 0.00174 0.00000 0.00000 0.00006 0.00006 0.00180 D38 3.13006 0.00000 0.00000 0.00001 0.00001 3.13007 D39 -3.13624 0.00000 0.00000 -0.00011 -0.00011 -3.13635 D40 -0.00792 0.00000 0.00000 -0.00016 -0.00016 -0.00808 D41 -0.92804 -0.00001 0.00000 -0.00018 -0.00018 -0.92822 D42 2.23919 0.00000 0.00000 -0.00037 -0.00037 2.23882 D43 3.09621 -0.00001 0.00000 -0.00031 -0.00031 3.09590 D44 -0.01975 -0.00001 0.00000 -0.00050 -0.00050 -0.02025 D45 1.10956 -0.00001 0.00000 -0.00021 -0.00021 1.10935 D46 -2.00640 0.00000 0.00000 -0.00040 -0.00040 -2.00680 D47 0.99932 0.00000 0.00000 -0.00006 -0.00006 0.99926 D48 -1.04282 0.00000 0.00000 0.00002 0.00002 -1.04280 D49 3.12235 0.00000 0.00000 0.00007 0.00007 3.12242 D50 0.06213 0.00000 0.00000 0.00005 0.00005 0.06218 D51 -1.88185 -0.00001 0.00000 0.00002 0.00002 -1.88183 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.126881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,15) 1.082 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7023 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1026 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.674 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1627 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9808 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8198 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0094 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0122 -DE/DX = 0.0 ! ! A9 A(8,2,17) 110.0671 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3576 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.605 -DE/DX = 0.0 ! ! A12 A(4,3,12) 125.0342 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3626 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5854 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0517 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7576 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3198 -DE/DX = 0.0 ! ! A18 A(4,5,18) 108.365 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.716 -DE/DX = 0.0 ! ! A20 A(6,5,18) 106.7906 -DE/DX = 0.0 ! ! A21 A(9,5,18) 103.3284 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9764 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.9805 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0247 -DE/DX = 0.0 ! ! A25 A(4,11,15) 123.3905 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.5611 -DE/DX = 0.0 ! ! A27 A(15,11,16) 113.0446 -DE/DX = 0.0 ! ! A28 A(3,12,13) 123.6113 -DE/DX = 0.0 ! ! A29 A(3,12,14) 123.4217 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.9592 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.9284 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.0623 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2925 -DE/DX = 0.0 ! ! A34 A(5,18,17) 116.5598 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7282 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9768 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -60.6154 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9198 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6712 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 119.7366 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0736 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.5133 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3045 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1086 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0009 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 130.623 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.78 -DE/DX = 0.0 ! ! D14 D(8,2,3,12) 1.8439 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 61.867 -DE/DX = 0.0 ! ! D16 D(17,2,3,12) -117.5091 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 53.7511 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 168.5817 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -61.9394 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 52.8912 -DE/DX = 0.0 ! ! D21 D(8,2,17,18) 176.7237 -DE/DX = 0.0 ! ! D22 D(8,2,17,19) -68.4457 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1353 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9455 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.2228 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.5874 -DE/DX = 0.0 ! ! D27 D(2,3,12,13) -0.141 -DE/DX = 0.0 ! ! D28 D(2,3,12,14) 178.7658 -DE/DX = 0.0 ! ! D29 D(4,3,12,13) -179.4363 -DE/DX = 0.0 ! ! D30 D(4,3,12,14) -0.5295 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4114 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.9418 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) -65.3223 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7706 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) -0.1239 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) 114.4956 -DE/DX = 0.0 ! ! D37 D(3,4,11,15) 0.0996 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 179.3391 -DE/DX = 0.0 ! ! D39 D(5,4,11,15) -179.6933 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -0.4539 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1725 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.296 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3996 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.1318 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) 63.5731 -DE/DX = 0.0 ! ! D46 D(18,5,6,10) -114.9584 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) 57.2567 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) -59.7491 -DE/DX = 0.0 ! ! D49 D(9,5,18,17) 178.8974 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.5599 -DE/DX = 0.0 ! ! 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15,-0.00000980,0.00000145,0.00002158,-0.00000238,0.00000072,-0.0000007 7,-0.00000427,0.00000787,-0.00001111,0.00000610,0.00000741,-0.00000105 ,0.00001135,-0.00000695,-0.00000083,-0.00000772,0.00000158,-0.00000228 ,-0.00000768,-0.00001600,0.00000470,0.00000119,0.00000571,0.00000170,0 .00000148,0.00000216,-0.00000538,-0.00000105,-0.00000162,0.00000246,-0 .00000023,-0.00000072,0.00000261,0.00000262,0.00003666,-0.00002915,-0. 00001727,-0.00004015,0.00003735,0.00001301,-0.00000442,-0.00000527,0.0 0000329|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson 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 16:22:38 2018.