Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9136. 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 20-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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00963 -0.93023 0.14618 C -1.73653 -1.48887 0.02462 C -0.61695 -0.66425 -0.17977 C -0.791 0.73223 -0.23979 C -2.07186 1.2853 -0.11399 C -3.18028 0.45677 0.07059 H 0.95823 -1.3391 -1.45542 H -3.87327 -1.57619 0.29901 H -1.61322 -2.56878 0.08053 C 0.726 -1.26552 -0.3695 C 0.41495 1.61557 -0.38856 H -2.20431 2.36582 -0.15812 H -4.17497 0.88932 0.16111 H 0.22247 2.67167 -0.11111 S 2.0362 -0.37167 1.45944 O 0.739 -0.95004 1.81844 O 1.82586 1.22171 0.97313 H 0.84199 1.58345 -1.40941 H 0.77802 -2.30632 0.00069 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. The following ModRedundant input section has been read: B 11 17 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,15) 2.4209 Frozen ! ! R15 R(10,19) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,17) 2.0 Frozen ! ! R18 R(11,18) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.465 estimate D2E/DX2 ! ! R20 R(15,17) 1.6792 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8755 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9097 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2982 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7398 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9601 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3053 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1258 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5447 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0392 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2088 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7136 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2321 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9398 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.828 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9003 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0521 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0468 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9049 estimate D2E/DX2 ! ! A20 A(3,10,19) 112.4076 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.7492 estimate D2E/DX2 ! ! A22 A(4,11,14) 113.325 estimate D2E/DX2 ! ! A23 A(4,11,17) 112.5254 estimate D2E/DX2 ! ! A24 A(4,11,18) 112.5772 estimate D2E/DX2 ! ! A25 A(14,11,17) 98.029 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9867 estimate D2E/DX2 ! ! A27 A(17,11,18) 110.4869 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.5533 estimate D2E/DX2 ! ! A29 A(11,17,15) 118.1914 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2493 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6656 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1641 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6251 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7147 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.46 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9764 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2437 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5231 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2568 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.838 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9266 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3745 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8609 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9536 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -19.2893 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -81.2442 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 162.5129 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0269 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.8447 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -177.7573 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 2.1143 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -161.9102 estimate D2E/DX2 ! ! D26 D(3,4,11,17) -51.8203 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 73.8266 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 15.8388 estimate D2E/DX2 ! ! D29 D(5,4,11,17) 125.9287 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -108.4243 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.7618 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.5779 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.1099 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.5503 estimate D2E/DX2 ! ! D35 D(4,11,17,15) 34.9779 estimate D2E/DX2 ! ! D36 D(14,11,17,15) 154.4101 estimate D2E/DX2 ! ! D37 D(18,11,17,15) -91.7956 estimate D2E/DX2 ! ! D38 D(16,15,17,11) -49.6098 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009635 -0.930227 0.146183 2 6 0 -1.736533 -1.488869 0.024617 3 6 0 -0.616948 -0.664250 -0.179774 4 6 0 -0.791002 0.732226 -0.239791 5 6 0 -2.071859 1.285301 -0.113988 6 6 0 -3.180277 0.456771 0.070592 7 1 0 0.958229 -1.339103 -1.455423 8 1 0 -3.873272 -1.576190 0.299007 9 1 0 -1.613225 -2.568780 0.080526 10 6 0 0.726004 -1.265522 -0.369499 11 6 0 0.414945 1.615569 -0.388557 12 1 0 -2.204313 2.365819 -0.158117 13 1 0 -4.174969 0.889316 0.161108 14 1 0 0.222466 2.671670 -0.111110 15 16 0 2.036196 -0.371673 1.459437 16 8 0 0.738999 -0.950038 1.818437 17 8 0 1.825859 1.221707 0.973132 18 1 0 0.841987 1.583450 -1.409406 19 1 0 0.778021 -2.306321 0.000694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395582 0.000000 3 C 2.429391 1.405433 0.000000 4 C 2.799117 2.428416 1.408560 0.000000 5 C 2.419851 2.797798 2.433484 1.400826 0.000000 6 C 1.399499 2.423226 2.808919 2.425046 1.396110 7 H 4.298403 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156054 3.415335 3.888377 3.406433 9 H 2.153863 1.088365 2.165077 3.416913 3.886145 10 C 3.785941 2.503857 1.483591 2.511798 3.794736 11 C 4.300555 3.799619 2.511169 1.502243 2.523620 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160778 3.408865 3.897343 3.411250 2.157673 14 H 4.846271 4.600672 3.440595 2.192058 2.680663 15 S 5.243760 4.188116 3.132377 3.478364 4.700781 16 O 4.104764 3.104253 2.431690 3.067119 4.078226 17 O 5.356926 4.575755 3.294439 2.925531 4.046983 18 H 4.855247 4.259616 2.948329 2.181567 3.202733 19 H 4.032510 2.644198 2.162153 3.428182 4.586362 6 7 8 9 10 6 C 0.000000 7 H 4.762470 0.000000 8 H 2.159941 5.145643 0.000000 9 H 3.407302 3.237842 2.478060 0.000000 10 C 4.291737 1.112912 4.657978 2.715326 0.000000 11 C 3.805161 3.188016 5.389701 4.673573 2.897897 12 H 2.156218 5.040945 4.305093 4.975601 4.670983 13 H 1.088439 5.824839 2.487721 4.304353 5.380001 14 H 4.064167 4.293579 5.915030 5.555970 3.977662 15 S 5.461391 3.254895 6.141601 4.477381 2.420862 16 O 4.516060 3.304178 4.896303 3.342696 2.210603 17 O 5.144035 3.634337 6.384572 5.195366 3.032926 18 H 4.431524 2.925226 5.927535 5.048661 3.035045 19 H 4.827803 1.757345 4.717691 2.406931 1.105898 11 12 13 14 15 11 C 0.000000 12 H 2.734317 0.000000 13 H 4.679411 2.483033 0.000000 14 H 1.108772 2.446428 4.752717 0.000000 15 S 3.161118 5.300213 6.469491 3.875328 0.000000 16 O 3.399731 4.854355 5.502458 4.136028 1.464959 17 O 2.000000 4.339470 6.064635 2.418438 1.679165 18 H 1.107036 3.384933 5.302658 1.803774 3.671362 19 H 3.957848 5.545127 5.896604 5.010143 2.730164 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 4.104648 2.602950 0.000000 19 H 2.268307 3.806649 4.137970 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 2.783807 -0.941588 -0.291983 2 6 0 1.587484 -1.399889 0.261569 3 6 0 0.559956 -0.494708 0.577919 4 6 0 0.742584 0.876266 0.311236 5 6 0 1.945284 1.327895 -0.247204 6 6 0 2.967230 0.423277 -0.541171 7 1 0 -0.625358 -0.828787 2.323574 8 1 0 3.577708 -1.648564 -0.529467 9 1 0 1.454662 -2.462492 0.455917 10 6 0 -0.685881 -0.978037 1.222377 11 6 0 -0.382910 1.832719 0.585457 12 1 0 2.083845 2.388350 -0.455161 13 1 0 3.903106 0.778364 -0.968662 14 1 0 -0.270676 2.804151 0.062869 15 16 0 -2.430258 -0.387226 -0.348821 16 8 0 -1.272033 -1.090077 -0.906152 17 8 0 -2.101054 1.257010 -0.261029 18 1 0 -0.527480 2.020098 1.666899 19 1 0 -0.832294 -2.066588 1.093416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070613 0.7480850 0.6192757 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 340.3045831410 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) = 0.114114994704 A.U. after 23 cycles NFock= 22 Conv=0.67D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.12845 -1.09318 -0.99103 -0.96900 -0.96409 Alpha occ. eigenvalues -- -0.88012 -0.82742 -0.77075 -0.75358 -0.70932 Alpha occ. eigenvalues -- -0.61843 -0.57984 -0.56514 -0.55699 -0.54750 Alpha occ. eigenvalues -- -0.52855 -0.51314 -0.49885 -0.47996 -0.46807 Alpha occ. eigenvalues -- -0.45758 -0.44850 -0.43120 -0.41210 -0.39465 Alpha occ. eigenvalues -- -0.37591 -0.35381 -0.33703 -0.28683 Alpha virt. eigenvalues -- -0.04092 -0.02761 0.01863 0.03061 0.03697 Alpha virt. eigenvalues -- 0.05424 0.10382 0.13016 0.15772 0.17527 Alpha virt. eigenvalues -- 0.17767 0.17927 0.18879 0.19058 0.19329 Alpha virt. eigenvalues -- 0.19551 0.19646 0.21014 0.21180 0.21532 Alpha virt. eigenvalues -- 0.21709 0.22164 0.22648 0.23262 0.23528 Alpha virt. eigenvalues -- 0.23954 0.25895 0.26283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254923 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.737352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221588 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068002 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225246 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.863105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.555398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.838520 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864003 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847962 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869499 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.845370 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.666329 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.676573 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864195 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849463 Mulliken charges: 1 1 C -0.053859 2 C -0.254923 3 C 0.262648 4 C -0.221588 5 C -0.068002 6 C -0.225246 7 H 0.136895 8 H 0.138640 9 H 0.162748 10 C -0.555398 11 C 0.161480 12 H 0.135997 13 H 0.152038 14 H 0.130501 15 S 1.154630 16 O -0.666329 17 O -0.676573 18 H 0.135805 19 H 0.150537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084781 2 C -0.092175 3 C 0.262648 4 C -0.221588 5 C 0.067995 6 C -0.073209 10 C -0.267966 11 C 0.427786 15 S 1.154630 16 O -0.666329 17 O -0.676573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4529 Y= 1.5968 Z= 2.1867 Tot= 2.7452 N-N= 3.403045831410D+02 E-N=-6.105370190028D+02 KE=-3.396192242094D+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 0.006826999 -0.007809127 -0.000333567 2 6 -0.014146533 -0.002354028 0.001948431 3 6 0.034924126 -0.004559957 -0.003069771 4 6 0.040335533 0.014322694 0.004414457 5 6 -0.008984678 0.002213969 0.005408506 6 6 0.002700946 0.010108698 -0.002347354 7 1 0.010345893 0.011885112 0.016479475 8 1 -0.000140975 0.000005212 0.000122972 9 1 0.000828758 0.000224006 0.001018313 10 6 -0.002495396 -0.012223362 -0.025417758 11 6 -0.009555835 -0.007872742 0.023380604 12 1 -0.000399440 -0.000180353 0.000280566 13 1 0.000629417 -0.000152026 -0.000202839 14 1 0.012084631 -0.010585022 0.009889807 15 16 -0.075819878 0.035495824 -0.079758923 16 8 0.018246414 0.004695068 0.063800063 17 8 -0.038366497 -0.033239918 -0.037079198 18 1 0.017659929 -0.011134271 0.019812884 19 1 0.005326588 0.011160223 0.001653330 ------------------------------------------------------------------- Cartesian Forces: Max 0.079758923 RMS 0.022462360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166843500 RMS 0.028795946 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00983 0.01333 0.01554 0.01572 Eigenvalues --- 0.01855 0.02072 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.03213 0.05514 0.06859 Eigenvalues --- 0.07898 0.11849 0.14214 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22471 0.23126 0.24475 0.24985 0.24990 Eigenvalues --- 0.25000 0.32031 0.32294 0.32730 0.32916 Eigenvalues --- 0.33038 0.34138 0.34870 0.34898 0.34994 Eigenvalues --- 0.35002 0.38517 0.41088 0.41532 0.44712 Eigenvalues --- 0.45318 0.45847 0.46190 0.895591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.27713975D-01 EMin= 2.50785752D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.19257516 RMS(Int)= 0.06202929 Iteration 2 RMS(Cart)= 0.12176887 RMS(Int)= 0.03649025 Iteration 3 RMS(Cart)= 0.05686093 RMS(Int)= 0.01402994 Iteration 4 RMS(Cart)= 0.02446590 RMS(Int)= 0.00851234 Iteration 5 RMS(Cart)= 0.00116148 RMS(Int)= 0.00844626 Iteration 6 RMS(Cart)= 0.00001042 RMS(Int)= 0.00844626 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00844626 Iteration 8 RMS(Cart)= 0.00000013 RMS(Int)= 0.00844626 Iteration 1 RMS(Cart)= 0.00369471 RMS(Int)= 0.00069949 Iteration 2 RMS(Cart)= 0.00031089 RMS(Int)= 0.00072574 Iteration 3 RMS(Cart)= 0.00002596 RMS(Int)= 0.00073025 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00073064 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00073068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00074 0.00000 -0.00014 0.00064 2.63791 R2 2.64467 0.01259 0.00000 0.01825 0.01939 2.66406 R3 2.05841 0.00013 0.00000 0.00020 0.00020 2.05861 R4 2.65588 0.00749 0.00000 0.01004 0.00968 2.66556 R5 2.05671 -0.00008 0.00000 -0.00012 -0.00012 2.05659 R6 2.66179 0.00351 0.00000 0.00178 -0.00361 2.65818 R7 2.80358 0.00152 0.00000 0.00453 0.00367 2.80725 R8 2.64718 0.00211 0.00000 0.00202 0.00126 2.64844 R9 2.83883 -0.05767 0.00000 -0.10272 -0.10720 2.73163 R10 2.63826 -0.00483 0.00000 -0.00620 -0.00578 2.63248 R11 2.05886 -0.00014 0.00000 -0.00023 -0.00023 2.05863 R12 2.05685 -0.00065 0.00000 -0.00105 -0.00105 2.05580 R13 2.10310 -0.01471 0.00000 -0.02485 -0.02485 2.07825 R14 4.57477 -0.02854 0.00000 0.00000 0.00000 4.57477 R15 2.08985 -0.00970 0.00000 -0.01617 -0.01617 2.07368 R16 2.09527 -0.00971 0.00000 -0.01627 -0.01627 2.07901 R17 3.77945 -0.08166 0.00000 0.00000 0.00000 3.77945 R18 2.09200 -0.01113 0.00000 -0.01860 -0.01860 2.07339 R19 2.76837 -0.00238 0.00000 -0.00197 -0.00196 2.76641 R20 3.17316 -0.05179 0.00000 -0.07812 -0.08138 3.09178 A1 2.09814 0.00530 0.00000 0.01206 0.01223 2.11038 A2 2.09222 -0.00256 0.00000 -0.00581 -0.00591 2.08631 A3 2.09282 -0.00275 0.00000 -0.00626 -0.00635 2.08647 A4 2.09960 -0.00333 0.00000 -0.00810 -0.00944 2.09016 A5 2.08985 0.00234 0.00000 0.00569 0.00641 2.09626 A6 2.09370 0.00097 0.00000 0.00236 0.00299 2.09669 A7 2.08227 -0.00840 0.00000 -0.01642 -0.01612 2.06615 A8 2.09659 0.01697 0.00000 0.03947 0.04602 2.14261 A9 2.10390 -0.00883 0.00000 -0.02384 -0.03069 2.07321 A10 2.09508 0.01539 0.00000 0.03390 0.03712 2.13220 A11 2.08059 -0.04717 0.00000 -0.10748 -0.12088 1.95971 A12 2.10685 0.03207 0.00000 0.07457 0.08434 2.19119 A13 2.09845 -0.01005 0.00000 -0.02390 -0.02606 2.07238 A14 2.09334 0.00549 0.00000 0.01305 0.01413 2.10747 A15 2.09139 0.00456 0.00000 0.01083 0.01192 2.10331 A16 2.09265 0.00104 0.00000 0.00232 0.00210 2.09475 A17 2.09530 -0.00038 0.00000 -0.00083 -0.00072 2.09458 A18 2.09521 -0.00066 0.00000 -0.00149 -0.00137 2.09384 A19 1.91820 0.01781 0.00000 0.04765 0.04664 1.96484 A20 1.96188 0.00965 0.00000 0.02783 0.02684 1.98872 A21 1.82822 0.00224 0.00000 0.01492 0.01314 1.84136 A22 1.97789 0.04945 0.00000 0.13885 0.13759 2.11549 A23 1.96394 -0.01879 0.00000 -0.07129 -0.09613 1.86780 A24 1.96484 -0.01696 0.00000 -0.04092 -0.03521 1.92963 A25 1.71093 -0.02311 0.00000 -0.04374 -0.01557 1.69536 A26 1.90218 0.00444 0.00000 0.02148 0.01687 1.91905 A27 1.92836 0.00572 0.00000 -0.00090 -0.01283 1.91553 A28 1.91207 0.05024 0.00000 0.09786 0.09786 2.00992 A29 2.06283 0.03654 0.00000 0.04047 -0.00536 2.05747 D1 -0.00435 0.00227 0.00000 0.00730 0.00566 0.00131 D2 -3.13724 0.00474 0.00000 0.01409 0.00964 -3.12761 D3 3.13576 -0.00064 0.00000 -0.00159 -0.00074 3.13501 D4 0.00286 0.00183 0.00000 0.00519 0.00324 0.00610 D5 -0.01091 -0.00242 0.00000 -0.00727 -0.00520 -0.01611 D6 3.13661 -0.00239 0.00000 -0.00762 -0.00581 3.13080 D7 3.13217 0.00049 0.00000 0.00162 0.00120 3.13337 D8 -0.00349 0.00052 0.00000 0.00128 0.00059 -0.00291 D9 0.01704 0.00192 0.00000 0.00537 0.00288 0.01992 D10 -3.09349 0.01156 0.00000 0.03503 0.02547 -3.06801 D11 -3.13327 -0.00054 0.00000 -0.00141 -0.00109 -3.13436 D12 0.03939 0.00910 0.00000 0.02825 0.02151 0.06090 D13 -0.01462 -0.00629 0.00000 -0.01874 -0.01293 -0.02756 D14 3.08795 0.00312 0.00000 0.01215 0.01217 3.10013 D15 3.09577 -0.01550 0.00000 -0.04738 -0.03322 3.06255 D16 -0.08484 -0.00610 0.00000 -0.01648 -0.00812 -0.09295 D17 1.69216 0.00957 0.00000 0.03535 0.03975 1.73191 D18 -0.33666 -0.01044 0.00000 -0.03046 -0.02740 -0.36406 D19 -1.41798 0.01931 0.00000 0.06522 0.06216 -1.35581 D20 2.83639 -0.00069 0.00000 -0.00058 -0.00498 2.83140 D21 -0.00047 0.00628 0.00000 0.01911 0.01361 0.01314 D22 3.13888 0.00401 0.00000 0.01303 0.01032 -3.13398 D23 -3.10245 -0.00147 0.00000 -0.00812 -0.01019 -3.11264 D24 0.03690 -0.00374 0.00000 -0.01421 -0.01347 0.02343 D25 -2.82587 -0.01239 0.00000 -0.04841 -0.03132 -2.85719 D26 -0.90444 -0.02295 0.00000 -0.06310 -0.03787 -0.94231 D27 1.28852 -0.04414 0.00000 -0.15509 -0.14535 1.14317 D28 0.27644 -0.00332 0.00000 -0.01827 -0.00651 0.26993 D29 2.19787 -0.01388 0.00000 -0.03297 -0.01306 2.18481 D30 -1.89236 -0.03507 0.00000 -0.12495 -0.12053 -2.01289 D31 0.01330 -0.00192 0.00000 -0.00609 -0.00440 0.00890 D32 -3.13423 -0.00195 0.00000 -0.00574 -0.00379 -3.13801 D33 -3.12606 0.00035 0.00000 -0.00001 -0.00113 -3.12719 D34 0.00961 0.00032 0.00000 0.00033 -0.00051 0.00909 D35 0.61048 -0.08588 0.00000 -0.32193 -0.31382 0.29666 D36 2.69496 -0.04916 0.00000 -0.21440 -0.20332 2.49164 D37 -1.60213 -0.05326 0.00000 -0.21134 -0.19574 -1.79787 D38 -0.86585 -0.16684 0.00000 -0.63768 -0.63769 -1.50354 Item Value Threshold Converged? Maximum Force 0.166843 0.000450 NO RMS Force 0.027569 0.000300 NO Maximum Displacement 1.875856 0.001800 NO RMS Displacement 0.317422 0.001200 NO Predicted change in Energy=-1.921413D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938582 -0.954352 0.170170 2 6 0 -1.669101 -1.492238 -0.048208 3 6 0 -0.577149 -0.633151 -0.291673 4 6 0 -0.803490 0.755134 -0.282019 5 6 0 -2.076619 1.302089 -0.071870 6 6 0 -3.147919 0.439628 0.149640 7 1 0 0.991195 -1.106097 -1.701413 8 1 0 -3.780504 -1.621383 0.351731 9 1 0 -1.524856 -2.570922 -0.042358 10 6 0 0.781762 -1.134112 -0.622139 11 6 0 0.411401 1.510023 -0.491067 12 1 0 -2.226917 2.381043 -0.076067 13 1 0 -4.145373 0.842500 0.311720 14 1 0 0.464147 2.582742 -0.252638 15 16 0 1.437075 -0.535848 1.630242 16 8 0 0.576272 -0.448340 2.811097 17 8 0 1.730710 0.886328 0.876570 18 1 0 0.808242 1.330330 -1.498071 19 1 0 0.960382 -2.172512 -0.315573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395920 0.000000 3 C 2.427516 1.410555 0.000000 4 C 2.772262 2.419635 1.406648 0.000000 5 C 2.427569 2.823986 2.458024 1.401492 0.000000 6 C 1.409760 2.440933 2.820368 2.404625 1.393051 7 H 4.355341 3.155846 2.161191 2.949535 4.226850 8 H 1.089370 2.152825 3.413511 3.861617 3.410183 9 H 2.158029 1.088301 2.171466 3.411811 3.912229 10 C 3.808021 2.542514 1.485533 2.489569 3.795815 11 C 4.211029 3.679427 2.368583 1.445517 2.531641 12 H 3.419351 3.913342 3.442904 2.170747 1.089380 13 H 2.169115 3.422349 3.908178 3.395341 2.153626 14 H 4.926293 4.604129 3.380502 2.224392 2.851007 15 S 4.631773 3.657896 2.785735 3.216131 4.315234 16 O 4.425465 3.782466 3.315376 3.594364 4.291076 17 O 5.068470 4.251059 2.999970 2.789571 3.945649 18 H 4.694837 4.025696 2.688859 2.099360 3.218272 19 H 4.113609 2.729182 2.175822 3.418111 4.621214 6 7 8 9 10 6 C 0.000000 7 H 4.790400 0.000000 8 H 2.165357 5.220157 0.000000 9 H 3.425582 3.350923 2.478887 0.000000 10 C 4.302870 1.099763 4.690429 2.778678 0.000000 11 C 3.771606 2.940269 5.299819 4.539223 2.673162 12 H 2.160621 5.015790 4.314633 5.001599 4.659041 13 H 1.087884 5.850989 2.491074 4.317862 5.390338 14 H 4.219217 3.998033 6.004748 5.528165 3.748655 15 S 4.915882 3.409386 5.480520 3.963855 2.420862 16 O 4.662771 4.579035 5.138678 4.130654 3.507082 17 O 4.952675 3.341053 6.077627 4.836912 2.688645 18 H 4.377158 2.451734 5.761161 4.773072 2.615613 19 H 4.890586 1.748926 4.819236 2.531754 1.097344 11 12 13 14 15 11 C 0.000000 12 H 2.809204 0.000000 13 H 4.674852 2.489571 0.000000 14 H 1.100162 2.704383 4.959296 0.000000 15 S 3.120504 4.984434 5.899327 3.770600 0.000000 16 O 3.842741 4.919247 5.496097 4.311206 1.463919 17 O 2.000000 4.336415 5.903331 2.399398 1.636102 18 H 1.097192 3.512590 5.296379 1.799456 3.696538 19 H 3.727364 5.563372 5.962594 4.781491 2.586909 16 17 18 19 16 O 0.000000 17 O 2.618485 0.000000 18 H 4.667591 2.585924 0.000000 19 H 3.591153 3.372109 3.700183 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 2.558612 -1.115091 -0.076687 2 6 0 1.423498 -1.267247 0.721409 3 6 0 0.503185 -0.204828 0.839542 4 6 0 0.751883 0.978299 0.120501 5 6 0 1.893472 1.141351 -0.675974 6 6 0 2.801702 0.089116 -0.768218 7 1 0 -0.507694 0.266233 2.690751 8 1 0 3.270150 -1.935716 -0.160452 9 1 0 1.255478 -2.197986 1.259827 10 6 0 -0.677035 -0.259979 1.740012 11 6 0 -0.298641 1.956019 0.293647 12 1 0 2.066632 2.070523 -1.217642 13 1 0 3.696244 0.195271 -1.378149 14 1 0 -0.398787 2.812259 -0.389859 15 16 0 -2.039317 -0.579242 -0.235547 16 8 0 -1.627206 -1.164857 -1.512371 17 8 0 -2.020174 1.055865 -0.181795 18 1 0 -0.335879 2.301374 1.334403 19 1 0 -0.978094 -1.277992 2.017818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6374631 0.7770419 0.7056922 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1526043142 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993366 0.114061 -0.007588 0.012477 Ang= 13.21 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) = 0.910830578247E-01 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0027 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 0.009732681 -0.006008632 -0.001004094 2 6 -0.014016162 -0.000220184 0.007880831 3 6 0.030232719 -0.024725267 -0.019084810 4 6 0.025339093 0.008523261 0.003860154 5 6 -0.012458887 -0.002936683 0.009530030 6 6 0.003956547 0.007107836 -0.001723497 7 1 0.018850683 0.020003982 0.019660826 8 1 -0.000619958 0.000239156 -0.000216055 9 1 0.000213408 0.000921951 -0.000202293 10 6 -0.060412993 -0.032393338 0.037856999 11 6 0.006632871 0.013995296 0.016262388 12 1 0.000783633 -0.000587230 -0.000235909 13 1 -0.000016965 -0.000816164 -0.000400299 14 1 0.003715469 -0.009994036 0.009889979 15 16 0.002074847 0.056163508 -0.046621534 16 8 0.009674750 -0.006835753 -0.029195907 17 8 -0.046591620 -0.018866308 -0.013749209 18 1 0.022532020 -0.008324789 0.012163728 19 1 0.000377865 0.004753393 -0.004671326 ------------------------------------------------------------------- Cartesian Forces: Max 0.060412993 RMS 0.019256819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091241490 RMS 0.023473959 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.30D-02 DEPred=-1.92D-01 R= 1.20D-01 Trust test= 1.20D-01 RLast= 8.51D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00973 0.01420 0.01576 0.01877 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.03467 0.04778 0.05838 0.08060 Eigenvalues --- 0.10543 0.11497 0.15713 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.18566 0.21997 Eigenvalues --- 0.22412 0.22519 0.23358 0.24512 0.24971 Eigenvalues --- 0.29508 0.31606 0.32565 0.32842 0.32948 Eigenvalues --- 0.33151 0.34870 0.34898 0.34992 0.35001 Eigenvalues --- 0.35252 0.40291 0.41572 0.44626 0.45200 Eigenvalues --- 0.45830 0.46150 0.61818 0.903831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.95991564D-02 EMin= 3.53809313D-03 Quartic linear search produced a step of -0.51254. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.16872858 RMS(Int)= 0.02878013 Iteration 2 RMS(Cart)= 0.07424920 RMS(Int)= 0.00482613 Iteration 3 RMS(Cart)= 0.00449988 RMS(Int)= 0.00305515 Iteration 4 RMS(Cart)= 0.00007349 RMS(Int)= 0.00305511 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00305511 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00305511 Iteration 1 RMS(Cart)= 0.00102472 RMS(Int)= 0.00016086 Iteration 2 RMS(Cart)= 0.00006057 RMS(Int)= 0.00016526 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00016579 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63791 -0.01530 -0.00033 -0.01462 -0.01444 2.62347 R2 2.66406 -0.00606 -0.00994 0.00809 -0.00107 2.66299 R3 2.05861 0.00030 -0.00010 0.00050 0.00040 2.05901 R4 2.66556 0.00929 -0.00496 0.01776 0.01253 2.67809 R5 2.05659 -0.00089 0.00006 -0.00109 -0.00103 2.05556 R6 2.65818 0.04583 0.00185 0.04521 0.04452 2.70270 R7 2.80725 -0.04568 -0.00188 -0.05006 -0.05093 2.75632 R8 2.64844 0.01383 -0.00065 0.01522 0.01407 2.66251 R9 2.73163 0.02554 0.05494 -0.05340 -0.00124 2.73039 R10 2.63248 -0.00873 0.00296 -0.01373 -0.01048 2.62200 R11 2.05863 -0.00069 0.00012 -0.00096 -0.00085 2.05778 R12 2.05580 -0.00035 0.00054 -0.00128 -0.00074 2.05506 R13 2.07825 -0.01520 0.01274 -0.03920 -0.02646 2.05179 R14 4.57477 -0.02758 0.00000 0.00000 0.00000 4.57477 R15 2.07368 -0.00574 0.00829 -0.02042 -0.01213 2.06155 R16 2.07901 -0.00742 0.00834 -0.02254 -0.01421 2.06480 R17 3.77945 -0.07338 0.00000 0.00000 0.00000 3.77945 R18 2.07339 -0.00165 0.00954 -0.01769 -0.00815 2.06524 R19 2.76641 -0.02965 0.00101 -0.01546 -0.01445 2.75196 R20 3.09178 -0.07536 0.04171 -0.14483 -0.10269 2.98910 A1 2.11038 -0.00016 -0.00627 0.00311 -0.00300 2.10738 A2 2.08631 0.00065 0.00303 -0.00014 0.00280 2.08911 A3 2.08647 -0.00047 0.00325 -0.00294 0.00023 2.08670 A4 2.09016 0.01045 0.00484 0.01057 0.01446 2.10462 A5 2.09626 -0.00477 -0.00329 -0.00291 -0.00579 2.09047 A6 2.09669 -0.00564 -0.00153 -0.00748 -0.00861 2.08808 A7 2.06615 -0.00241 0.00826 -0.01305 -0.00472 2.06143 A8 2.14261 -0.03291 -0.02359 -0.02173 -0.04184 2.10077 A9 2.07321 0.03565 0.01573 0.03584 0.04764 2.12085 A10 2.13220 -0.02821 -0.01902 -0.01238 -0.02947 2.10273 A11 1.95971 0.09124 0.06196 0.05483 0.10888 2.06859 A12 2.19119 -0.06299 -0.04323 -0.04178 -0.07959 2.11160 A13 2.07238 0.01764 0.01336 0.01134 0.02325 2.09563 A14 2.10747 -0.00957 -0.00724 -0.00637 -0.01305 2.09443 A15 2.10331 -0.00804 -0.00611 -0.00485 -0.01036 2.09295 A16 2.09475 0.00283 -0.00107 0.00094 -0.00022 2.09453 A17 2.09458 -0.00216 0.00037 -0.00179 -0.00140 2.09318 A18 2.09384 -0.00067 0.00070 0.00090 0.00162 2.09546 A19 1.96484 0.02691 -0.02390 0.11294 0.08575 2.05059 A20 1.98872 0.00478 -0.01376 0.04844 0.03134 2.02006 A21 1.84136 -0.00001 -0.00674 0.03824 0.02661 1.86797 A22 2.11549 -0.02490 -0.07052 0.04740 -0.02008 2.09541 A23 1.86780 0.05383 0.04927 0.04583 0.08405 1.95185 A24 1.92963 0.02057 0.01805 0.03393 0.05764 1.98727 A25 1.69536 -0.01804 0.00798 -0.08441 -0.07092 1.62444 A26 1.91905 0.00555 -0.00865 0.01903 0.00795 1.92700 A27 1.91553 -0.04494 0.00657 -0.09453 -0.08761 1.82793 A28 2.00992 0.01027 -0.05016 0.09732 0.04717 2.05709 A29 2.05747 -0.02464 0.00275 0.01071 -0.00099 2.05648 D1 0.00131 -0.00111 -0.00290 0.00087 -0.00260 -0.00129 D2 -3.12761 -0.00478 -0.00494 -0.01556 -0.02119 3.13439 D3 3.13501 0.00097 0.00038 0.00489 0.00530 3.14031 D4 0.00610 -0.00270 -0.00166 -0.01154 -0.01329 -0.00719 D5 -0.01611 0.00231 0.00267 0.00818 0.01113 -0.00498 D6 3.13080 0.00069 0.00298 -0.00318 0.00060 3.13140 D7 3.13337 0.00023 -0.00062 0.00414 0.00324 3.13660 D8 -0.00291 -0.00139 -0.00030 -0.00721 -0.00730 -0.01020 D9 0.01992 -0.00323 -0.00147 -0.01643 -0.01815 0.00177 D10 -3.06801 -0.01178 -0.01306 -0.04079 -0.05456 -3.12257 D11 -3.13436 0.00045 0.00056 0.00004 0.00043 -3.13392 D12 0.06090 -0.00810 -0.01103 -0.02433 -0.03597 0.02493 D13 -0.02756 0.00702 0.00663 0.02391 0.03148 0.00392 D14 3.10013 0.00948 -0.00624 0.07393 0.06997 -3.11309 D15 3.06255 0.01313 0.01703 0.04555 0.06550 3.12804 D16 -0.09295 0.01559 0.00416 0.09557 0.10399 0.01103 D17 1.73191 0.02990 -0.02037 0.23340 0.21539 1.94730 D18 -0.36406 0.00609 0.01404 0.06202 0.07521 -0.28885 D19 -1.35581 0.02244 -0.03186 0.21039 0.17938 -1.17644 D20 2.83140 -0.00137 0.00255 0.03901 0.03920 2.87060 D21 0.01314 -0.00558 -0.00697 -0.01472 -0.02332 -0.01018 D22 -3.13398 -0.00091 -0.00529 0.00925 0.00240 -3.13158 D23 -3.11264 -0.00968 0.00522 -0.07243 -0.06433 3.10622 D24 0.02343 -0.00501 0.00690 -0.04847 -0.03861 -0.01518 D25 -2.85719 0.00516 0.01605 0.00218 0.02081 -2.83638 D26 -0.94231 0.00895 0.01941 -0.04638 -0.02006 -0.96236 D27 1.14317 -0.00122 0.07450 -0.11373 -0.03774 1.10543 D28 0.26993 0.00811 0.00334 0.05454 0.06000 0.32993 D29 2.18481 0.01190 0.00669 0.00598 0.01913 2.20394 D30 -2.01289 0.00174 0.06178 -0.06136 0.00144 -2.01145 D31 0.00890 0.00075 0.00226 -0.00155 0.00176 0.01065 D32 -3.13801 0.00236 0.00194 0.00979 0.01230 -3.12572 D33 -3.12719 -0.00389 0.00058 -0.02545 -0.02393 3.13207 D34 0.00909 -0.00229 0.00026 -0.01411 -0.01339 -0.00430 D35 0.29666 0.03969 0.16084 0.08309 0.24270 0.53937 D36 2.49164 0.02377 0.10421 0.11347 0.21517 2.70681 D37 -1.79787 0.00834 0.10033 0.06823 0.17692 -1.62095 D38 -1.50354 0.02503 0.32684 -0.22372 0.10312 -1.40042 Item Value Threshold Converged? Maximum Force 0.090214 0.000450 NO RMS Force 0.022163 0.000300 NO Maximum Displacement 0.905187 0.001800 NO RMS Displacement 0.230299 0.001200 NO Predicted change in Energy=-3.650301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034046 -0.942668 0.076965 2 6 0 -1.775784 -1.509886 -0.072569 3 6 0 -0.630297 -0.691219 -0.234004 4 6 0 -0.810772 0.727556 -0.235659 5 6 0 -2.094922 1.284765 -0.075699 6 6 0 -3.198421 0.456902 0.072954 7 1 0 1.160158 -1.179471 -1.384765 8 1 0 -3.905064 -1.585825 0.198886 9 1 0 -1.666170 -2.592037 -0.060395 10 6 0 0.686253 -1.292549 -0.414456 11 6 0 0.345996 1.569936 -0.435439 12 1 0 -2.224698 2.365871 -0.087514 13 1 0 -4.191354 0.886931 0.181579 14 1 0 0.306314 2.627545 -0.163851 15 16 0 1.916079 -0.309281 1.424372 16 8 0 1.006356 -0.728890 2.481284 17 8 0 1.792237 1.173574 0.887922 18 1 0 0.820762 1.444743 -1.411813 19 1 0 0.768049 -2.345139 -0.139727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388280 0.000000 3 C 2.436788 1.417186 0.000000 4 C 2.798273 2.442129 1.430209 0.000000 5 C 2.422131 2.812816 2.464691 1.408940 0.000000 6 C 1.409196 2.431734 2.829782 2.422677 1.387503 7 H 4.447930 3.232768 2.183660 2.973510 4.287384 8 H 1.089582 2.147857 3.422252 3.887828 3.404746 9 H 2.147178 1.087757 2.171700 3.432510 3.900469 10 C 3.768891 2.495145 1.458584 2.520690 3.806868 11 C 4.242690 3.757516 2.471143 1.444863 2.483711 12 H 3.410063 3.901697 3.450996 2.169149 1.088932 13 H 2.167427 3.412375 3.917192 3.409960 2.149300 14 H 4.895143 4.632688 3.449110 2.205220 2.752593 15 S 5.169180 4.160785 3.062698 3.356553 4.569390 16 O 4.706517 3.856478 3.170622 3.578403 4.495653 17 O 5.331899 4.566648 3.256509 2.870022 4.006362 18 H 4.772393 4.155172 2.838158 2.135321 3.211231 19 H 4.058301 2.678291 2.167882 3.455913 4.623517 6 7 8 9 10 6 C 0.000000 7 H 4.878512 0.000000 8 H 2.165165 5.322551 0.000000 9 H 3.414910 3.425993 2.468266 0.000000 10 C 4.288222 1.085759 4.641379 2.710705 0.000000 11 C 3.749694 3.020482 5.332233 4.638047 2.882712 12 H 2.148965 5.070460 4.303668 4.989343 4.686637 13 H 1.087493 5.946607 2.489335 4.305616 5.375542 14 H 4.129278 4.088160 5.968231 5.580810 3.946428 15 S 5.345230 3.036428 6.084167 4.499779 2.420862 16 O 4.988619 3.895255 5.483222 4.132051 2.967404 17 O 5.107295 3.331884 6.367755 5.199972 3.000192 18 H 4.397066 2.646208 5.840558 4.930187 2.916432 19 H 4.861024 1.750044 4.746493 2.447993 1.090923 11 12 13 14 15 11 C 0.000000 12 H 2.713491 0.000000 13 H 4.629769 2.475361 0.000000 14 H 1.092645 2.545648 4.835089 0.000000 15 S 3.074981 5.156381 6.346353 3.706581 0.000000 16 O 3.771995 5.159068 5.908953 4.330410 1.456272 17 O 2.000000 4.302187 6.031953 2.329855 1.581763 18 H 1.092878 3.446313 5.288795 1.794739 3.510023 19 H 3.948846 5.581476 5.928338 4.994134 2.812312 16 17 18 19 16 O 0.000000 17 O 2.603033 0.000000 18 H 4.462659 2.511191 0.000000 19 H 3.088487 3.806096 3.998023 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 2.806707 -0.961873 -0.278472 2 6 0 1.656625 -1.401304 0.363036 3 6 0 0.604807 -0.498036 0.656637 4 6 0 0.764267 0.870113 0.271619 5 6 0 1.936008 1.295847 -0.384799 6 6 0 2.951696 0.389143 -0.652062 7 1 0 -0.753223 -0.600506 2.363572 8 1 0 3.606942 -1.668591 -0.496097 9 1 0 1.558472 -2.449053 0.638356 10 6 0 -0.591280 -0.959994 1.351932 11 6 0 -0.287026 1.805830 0.598488 12 1 0 2.053295 2.341251 -0.666129 13 1 0 3.862238 0.720953 -1.145474 14 1 0 -0.340498 2.769651 0.086567 15 16 0 -2.325282 -0.345531 -0.221677 16 8 0 -1.770762 -1.049592 -1.369516 17 8 0 -2.059966 1.209791 -0.109624 18 1 0 -0.445755 1.935165 1.672014 19 1 0 -0.741956 -2.040329 1.368868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8008609 0.7155041 0.6198553 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 336.6268579706 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993836 -0.110361 -0.009368 -0.004691 Ang= -12.73 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) = 0.375650129255E-01 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007142729 -0.007243857 0.000078067 2 6 -0.010833080 0.001513276 0.006931675 3 6 0.025313935 -0.001812551 -0.008047764 4 6 0.027444012 -0.006723895 0.001500944 5 6 -0.011547168 -0.001926181 0.007526913 6 6 0.003379320 0.008545598 -0.001808665 7 1 0.006551883 0.011635497 0.011927985 8 1 -0.000833319 0.000212669 -0.000314338 9 1 0.001005228 -0.000242652 -0.000252551 10 6 -0.007647136 0.008565333 0.026801825 11 6 0.009747753 0.002740609 0.016159261 12 1 0.000701050 0.000457177 0.000683609 13 1 -0.000393326 -0.000549714 -0.000066802 14 1 0.002445361 -0.004484300 0.007405330 15 16 -0.043217614 0.013167023 -0.043099111 16 8 0.011396844 0.001998940 -0.007030079 17 8 -0.039218663 -0.022430900 -0.032299568 18 1 0.017983668 -0.008349083 0.011893462 19 1 0.000578522 0.004927010 0.002009807 ------------------------------------------------------------------- Cartesian Forces: Max 0.043217614 RMS 0.014148804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065408233 RMS 0.011255899 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.35D-02 DEPred=-3.65D-02 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 5.0454D-01 1.7719D+00 Trust test= 1.47D+00 RLast= 5.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.01025 0.01393 0.01575 0.01863 Eigenvalues --- 0.02072 0.02088 0.02105 0.02117 0.02118 Eigenvalues --- 0.02129 0.02663 0.03869 0.05432 0.07317 Eigenvalues --- 0.09259 0.12173 0.15675 0.15977 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16160 0.21997 Eigenvalues --- 0.22308 0.22515 0.23450 0.24500 0.24978 Eigenvalues --- 0.29404 0.31525 0.32582 0.32860 0.32981 Eigenvalues --- 0.33337 0.34620 0.34878 0.34898 0.34995 Eigenvalues --- 0.35010 0.38420 0.41544 0.43679 0.45203 Eigenvalues --- 0.45761 0.46114 0.50215 0.895111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.36843724D-02 EMin= 3.41929332D-03 Quartic linear search produced a step of 0.18340. Iteration 1 RMS(Cart)= 0.07141400 RMS(Int)= 0.01168740 Iteration 2 RMS(Cart)= 0.01256695 RMS(Int)= 0.00347158 Iteration 3 RMS(Cart)= 0.00036970 RMS(Int)= 0.00345340 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00345340 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00345340 Iteration 1 RMS(Cart)= 0.00049376 RMS(Int)= 0.00007947 Iteration 2 RMS(Cart)= 0.00003098 RMS(Int)= 0.00008177 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00008206 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 -0.00676 -0.00265 -0.01338 -0.01580 2.60767 R2 2.66299 0.00344 -0.00020 0.01310 0.01322 2.67622 R3 2.05901 0.00051 0.00007 0.00153 0.00160 2.06061 R4 2.67809 0.00535 0.00230 0.01338 0.01558 2.69368 R5 2.05556 0.00034 -0.00019 0.00126 0.00107 2.05664 R6 2.70270 -0.00140 0.00817 -0.01240 -0.00548 2.69722 R7 2.75632 -0.02562 -0.00934 -0.06907 -0.07806 2.67827 R8 2.66251 0.00865 0.00258 0.01888 0.02124 2.68375 R9 2.73039 -0.00969 -0.00023 -0.05816 -0.05961 2.67079 R10 2.62200 -0.00572 -0.00192 -0.01320 -0.01502 2.60698 R11 2.05778 0.00036 -0.00016 0.00127 0.00111 2.05889 R12 2.05506 0.00014 -0.00014 0.00030 0.00017 2.05523 R13 2.05179 -0.00659 -0.00485 -0.02231 -0.02717 2.02462 R14 4.57477 -0.04948 0.00000 0.00000 0.00000 4.57477 R15 2.06155 -0.00420 -0.00223 -0.01521 -0.01744 2.04411 R16 2.06480 -0.00259 -0.00261 -0.00953 -0.01213 2.05267 R17 3.77945 -0.06541 0.00000 0.00000 0.00000 3.77945 R18 2.06524 -0.00186 -0.00150 -0.00918 -0.01068 2.05456 R19 2.75196 -0.01280 -0.00265 -0.01361 -0.01626 2.73570 R20 2.98910 -0.03784 -0.01883 -0.10657 -0.12517 2.86393 A1 2.10738 -0.00004 -0.00055 0.00064 0.00012 2.10749 A2 2.08911 0.00068 0.00051 0.00353 0.00402 2.09314 A3 2.08670 -0.00064 0.00004 -0.00417 -0.00414 2.08255 A4 2.10462 0.00187 0.00265 0.00321 0.00547 2.11010 A5 2.09047 0.00009 -0.00106 0.00481 0.00392 2.09439 A6 2.08808 -0.00196 -0.00158 -0.00798 -0.00939 2.07869 A7 2.06143 -0.00023 -0.00086 -0.00296 -0.00382 2.05762 A8 2.10077 -0.00168 -0.00767 0.00963 0.00335 2.10412 A9 2.12085 0.00194 0.00874 -0.00623 0.00045 2.12130 A10 2.10273 -0.00367 -0.00540 -0.00025 -0.00482 2.09791 A11 2.06859 0.01024 0.01997 -0.00421 0.01243 2.08102 A12 2.11160 -0.00658 -0.01460 0.00476 -0.00748 2.10412 A13 2.09563 0.00232 0.00426 0.00150 0.00509 2.10072 A14 2.09443 -0.00183 -0.00239 -0.00440 -0.00649 2.08794 A15 2.09295 -0.00050 -0.00190 0.00286 0.00126 2.09421 A16 2.09453 -0.00026 -0.00004 -0.00230 -0.00245 2.09208 A17 2.09318 -0.00054 -0.00026 -0.00257 -0.00279 2.09039 A18 2.09546 0.00080 0.00030 0.00492 0.00525 2.10071 A19 2.05059 0.00836 0.01573 0.07290 0.07722 2.12781 A20 2.02006 0.00235 0.00575 0.04681 0.04095 2.06101 A21 1.86797 0.00321 0.00488 0.06846 0.05950 1.92746 A22 2.09541 0.00119 -0.00368 0.04829 0.03635 2.13176 A23 1.95185 -0.00376 0.01542 -0.07144 -0.05945 1.89241 A24 1.98727 0.01134 0.01057 0.06593 0.06657 2.05384 A25 1.62444 -0.00204 -0.01301 -0.04345 -0.05079 1.57365 A26 1.92700 0.00248 0.00146 0.06134 0.05021 1.97721 A27 1.82793 -0.01543 -0.01607 -0.11895 -0.13347 1.69446 A28 2.05709 0.00814 0.00865 0.04668 0.05533 2.11243 A29 2.05648 -0.00277 -0.00018 0.00525 -0.00155 2.05492 D1 -0.00129 -0.00052 -0.00048 -0.01106 -0.01175 -0.01304 D2 3.13439 -0.00076 -0.00389 -0.00460 -0.00893 3.12546 D3 3.14031 -0.00028 0.00097 -0.01093 -0.00990 3.13041 D4 -0.00719 -0.00051 -0.00244 -0.00448 -0.00708 -0.01427 D5 -0.00498 0.00014 0.00204 -0.00380 -0.00155 -0.00653 D6 3.13140 0.00030 0.00011 0.00579 0.00614 3.13753 D7 3.13660 -0.00010 0.00059 -0.00392 -0.00340 3.13321 D8 -0.01020 0.00005 -0.00134 0.00567 0.00429 -0.00591 D9 0.00177 -0.00003 -0.00333 0.01180 0.00819 0.00996 D10 -3.12257 -0.00193 -0.01001 -0.01676 -0.02759 3.13303 D11 -3.13392 0.00019 0.00008 0.00530 0.00535 -3.12857 D12 0.02493 -0.00170 -0.00660 -0.02325 -0.03043 -0.00551 D13 0.00392 0.00094 0.00577 0.00182 0.00814 0.01206 D14 -3.11309 0.00127 0.01283 -0.01218 0.00087 -3.11222 D15 3.12804 0.00281 0.01201 0.03089 0.04432 -3.11082 D16 0.01103 0.00315 0.01907 0.01688 0.03705 0.04809 D17 1.94730 0.01481 0.03950 0.24478 0.28805 2.23535 D18 -0.28885 -0.00105 0.01379 0.01753 0.02843 -0.26042 D19 -1.17644 0.01288 0.03290 0.21520 0.25099 -0.92545 D20 2.87060 -0.00299 0.00719 -0.01205 -0.00864 2.86196 D21 -0.01018 -0.00134 -0.00428 -0.01648 -0.02143 -0.03161 D22 -3.13158 -0.00064 0.00044 -0.01462 -0.01464 3.13697 D23 3.10622 -0.00144 -0.01180 -0.00226 -0.01377 3.09244 D24 -0.01518 -0.00075 -0.00708 -0.00039 -0.00698 -0.02216 D25 -2.83638 0.00572 0.00382 0.02241 0.03127 -2.80511 D26 -0.96236 0.00102 -0.00368 -0.05744 -0.05741 -1.01978 D27 1.10543 -0.01380 -0.00692 -0.21720 -0.22704 0.87839 D28 0.32993 0.00601 0.01100 0.00840 0.02393 0.35386 D29 2.20394 0.00131 0.00351 -0.07144 -0.06475 2.13919 D30 -2.01145 -0.01351 0.00026 -0.23121 -0.23437 -2.24582 D31 0.01065 0.00079 0.00032 0.01745 0.01806 0.02871 D32 -3.12572 0.00064 0.00226 0.00787 0.01035 -3.11537 D33 3.13207 0.00009 -0.00439 0.01550 0.01116 -3.13996 D34 -0.00430 -0.00007 -0.00246 0.00592 0.00345 -0.00086 D35 0.53937 -0.00044 0.04451 -0.05253 -0.00564 0.53372 D36 2.70681 -0.00143 0.03946 -0.04473 -0.00584 2.70097 D37 -1.62095 -0.00199 0.03245 -0.01333 0.01965 -1.60130 D38 -1.40042 -0.00799 0.01891 -0.02566 -0.00675 -1.40716 Item Value Threshold Converged? Maximum Force 0.037829 0.000450 NO RMS Force 0.007109 0.000300 NO Maximum Displacement 0.269842 0.001800 NO RMS Displacement 0.081209 0.001200 NO Predicted change in Energy=-1.929329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017637 -0.947464 0.108598 2 6 0 -1.773724 -1.514419 -0.079595 3 6 0 -0.621488 -0.700377 -0.283425 4 6 0 -0.794684 0.716354 -0.273968 5 6 0 -2.080258 1.277453 -0.051766 6 6 0 -3.177943 0.459583 0.119544 7 1 0 1.282053 -1.036676 -1.296066 8 1 0 -3.890126 -1.585454 0.252710 9 1 0 -1.662145 -2.596973 -0.070796 10 6 0 0.654309 -1.290127 -0.465669 11 6 0 0.322261 1.549852 -0.508888 12 1 0 -2.201076 2.360210 -0.042165 13 1 0 -4.166298 0.889366 0.265401 14 1 0 0.333020 2.596819 -0.219699 15 16 0 1.776847 -0.264043 1.417848 16 8 0 0.864872 -0.707144 2.451148 17 8 0 1.712296 1.148251 0.871880 18 1 0 0.935254 1.338707 -1.381654 19 1 0 0.775142 -2.333058 -0.205365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379918 0.000000 3 C 2.440546 1.425433 0.000000 4 C 2.802886 2.443900 1.427309 0.000000 5 C 2.419639 2.808787 2.468498 1.420178 0.000000 6 C 1.416192 2.430673 2.836080 2.429137 1.379555 7 H 4.524199 3.323524 2.182203 2.903556 4.267155 8 H 1.090430 2.143509 3.428527 3.893260 3.400672 9 H 2.142527 1.088325 2.173765 3.431021 3.896968 10 C 3.732344 2.468745 1.417278 2.482397 3.773810 11 C 4.215780 3.737272 2.450516 1.413320 2.460744 12 H 3.410310 3.898305 3.452607 2.175760 1.089519 13 H 2.172085 3.409049 3.923540 3.418865 2.145407 14 H 4.888417 4.621717 3.433168 2.193355 2.755510 15 S 5.016800 4.051213 2.972663 3.230509 4.406045 16 O 4.540834 3.744134 3.112427 3.493813 4.344766 17 O 5.229425 4.488591 3.193540 2.790062 3.905545 18 H 4.803413 4.144181 2.790594 2.146386 3.296310 19 H 4.050138 2.680057 2.149957 3.430448 4.605724 6 7 8 9 10 6 C 0.000000 7 H 4.912669 0.000000 8 H 2.169589 5.426906 0.000000 9 H 3.417076 3.550228 2.468142 0.000000 10 C 4.253248 1.071382 4.610334 2.688816 0.000000 11 C 3.719549 2.868969 5.306071 4.618003 2.859652 12 H 2.143082 5.024270 4.302105 4.986475 4.653766 13 H 1.087581 5.986013 2.490214 4.305621 5.340684 14 H 4.124285 3.906599 5.962344 5.565818 3.907951 15 S 5.172927 2.864806 5.934497 4.414215 2.420862 16 O 4.810612 3.784739 5.311739 4.039490 2.981950 17 O 4.995469 3.107894 6.264475 5.128567 2.975578 18 H 4.465964 2.402091 5.874194 4.894323 2.797986 19 H 4.850906 1.768388 4.746943 2.455224 1.081695 11 12 13 14 15 11 C 0.000000 12 H 2.691048 0.000000 13 H 4.602492 2.473879 0.000000 14 H 1.086225 2.551302 4.836794 0.000000 15 S 3.019660 4.984196 6.162748 3.598712 0.000000 16 O 3.761685 5.002530 5.713056 4.281643 1.447670 17 O 2.000000 4.197475 5.915463 2.278661 1.515527 18 H 1.087227 3.560093 5.379640 1.815398 3.333810 19 H 3.920998 5.559791 5.918062 4.949683 2.814082 16 17 18 19 16 O 0.000000 17 O 2.579672 0.000000 18 H 4.345207 2.391335 0.000000 19 H 3.115881 3.762742 3.858905 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 2.756879 -0.937367 -0.270653 2 6 0 1.635496 -1.376535 0.402999 3 6 0 0.573794 -0.479709 0.719777 4 6 0 0.703277 0.880555 0.307313 5 6 0 1.854729 1.303576 -0.408311 6 6 0 2.873830 0.413815 -0.678365 7 1 0 -0.943621 -0.459439 2.287914 8 1 0 3.564305 -1.634839 -0.495671 9 1 0 1.551743 -2.420938 0.697380 10 6 0 -0.579276 -0.940780 1.402801 11 6 0 -0.316077 1.802053 0.637817 12 1 0 1.941952 2.343184 -0.722412 13 1 0 3.766385 0.743628 -1.205054 14 1 0 -0.435303 2.745043 0.112040 15 16 0 -2.225766 -0.352968 -0.271750 16 8 0 -1.644256 -1.082229 -1.378896 17 8 0 -2.038244 1.144982 -0.138326 18 1 0 -0.643019 1.843312 1.673900 19 1 0 -0.746093 -2.008137 1.457424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7859877 0.7498856 0.6534972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4203553585 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.004818 0.005666 -0.007384 Ang= 1.20 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) = 0.152628795306E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-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 0.008852806 -0.012538089 -0.000503564 2 6 -0.017357616 -0.001872231 0.009191570 3 6 0.018960064 -0.006288076 -0.008999945 4 6 0.018200285 0.006085313 -0.004702294 5 6 -0.016936242 -0.002211912 0.008991425 6 6 0.004891262 0.013990288 -0.001061865 7 1 0.005241668 0.008435991 0.005652855 8 1 -0.000645202 0.000575265 -0.000378304 9 1 0.000874981 -0.000185698 -0.000499965 10 6 -0.001128102 0.006175275 0.022579174 11 6 0.009863796 0.002702107 0.010394512 12 1 0.001207701 0.000243662 0.000323046 13 1 -0.000386064 -0.000813479 -0.000224341 14 1 -0.001398805 -0.000656464 0.001949112 15 16 -0.027482139 0.000538037 -0.024871220 16 8 0.009513018 0.001009660 -0.003788902 17 8 -0.023733812 -0.010194412 -0.022636543 18 1 0.011663060 -0.004617783 0.009268602 19 1 -0.000200659 -0.000377455 -0.000683353 ------------------------------------------------------------------- Cartesian Forces: Max 0.027482139 RMS 0.010170045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038463510 RMS 0.007008506 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.23D-02 DEPred=-1.93D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 8.4853D-01 1.7626D+00 Trust test= 1.16D+00 RLast= 5.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00889 0.01337 0.01587 0.01894 Eigenvalues --- 0.02072 0.02089 0.02105 0.02117 0.02118 Eigenvalues --- 0.02128 0.02644 0.03074 0.04544 0.06228 Eigenvalues --- 0.09736 0.11953 0.15335 0.15800 0.15995 Eigenvalues --- 0.15999 0.16000 0.16023 0.16105 0.19769 Eigenvalues --- 0.21999 0.22404 0.22986 0.24459 0.24941 Eigenvalues --- 0.28201 0.31182 0.32338 0.32687 0.32889 Eigenvalues --- 0.33051 0.34858 0.34898 0.34928 0.34995 Eigenvalues --- 0.35021 0.39426 0.41579 0.43378 0.45670 Eigenvalues --- 0.46043 0.48486 0.50293 0.889071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24143628D-02 EMin= 3.45977859D-03 Quartic linear search produced a step of 1.22757. Iteration 1 RMS(Cart)= 0.08070555 RMS(Int)= 0.05265188 Iteration 2 RMS(Cart)= 0.05341506 RMS(Int)= 0.01508026 Iteration 3 RMS(Cart)= 0.01462742 RMS(Int)= 0.00805313 Iteration 4 RMS(Cart)= 0.00060377 RMS(Int)= 0.00803069 Iteration 5 RMS(Cart)= 0.00000685 RMS(Int)= 0.00803068 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00803068 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60767 -0.00790 -0.01940 -0.02307 -0.04262 2.56505 R2 2.67622 0.00905 0.01623 0.03052 0.04628 2.72250 R3 2.06061 0.00013 0.00197 -0.00043 0.00154 2.06215 R4 2.69368 0.01143 0.01913 0.04185 0.06131 2.75498 R5 2.05664 0.00027 0.00132 0.00083 0.00215 2.05878 R6 2.69722 0.01013 -0.00673 0.04898 0.04272 2.73994 R7 2.67827 -0.01035 -0.09582 0.00037 -0.09545 2.58282 R8 2.68375 0.01144 0.02607 0.03575 0.06193 2.74568 R9 2.67079 -0.00351 -0.07317 0.00961 -0.06357 2.60722 R10 2.60698 -0.00696 -0.01844 -0.02089 -0.03965 2.56733 R11 2.05889 0.00011 0.00136 -0.00013 0.00123 2.06013 R12 2.05523 0.00000 0.00021 -0.00021 0.00000 2.05523 R13 2.02462 0.00069 -0.03335 0.02295 -0.01040 2.01422 R14 4.57477 -0.03125 0.00000 0.00000 0.00000 4.57477 R15 2.04411 0.00018 -0.02141 0.01258 -0.00883 2.03528 R16 2.05267 -0.00013 -0.01489 0.00708 -0.00781 2.04485 R17 3.77945 -0.03846 0.00000 0.00000 0.00000 3.77945 R18 2.05456 0.00003 -0.01311 0.00612 -0.00699 2.04757 R19 2.73570 -0.00901 -0.01996 -0.00851 -0.02847 2.70723 R20 2.86393 -0.01550 -0.15365 0.00552 -0.14814 2.71580 A1 2.10749 0.00138 0.00014 0.00477 0.00446 2.11196 A2 2.09314 0.00014 0.00494 0.00419 0.00933 2.10247 A3 2.08255 -0.00152 -0.00509 -0.00897 -0.01385 2.06870 A4 2.11010 0.00094 0.00672 0.00208 0.00918 2.11928 A5 2.09439 0.00048 0.00481 0.00494 0.00955 2.10394 A6 2.07869 -0.00141 -0.01152 -0.00700 -0.01873 2.05996 A7 2.05762 -0.00158 -0.00469 -0.00530 -0.01080 2.04682 A8 2.10412 0.00042 0.00411 0.00234 0.00390 2.10802 A9 2.12130 0.00114 0.00055 0.00192 0.00005 2.12135 A10 2.09791 -0.00405 -0.00591 -0.01708 -0.02311 2.07480 A11 2.08102 0.00485 0.01526 0.01067 0.02439 2.10542 A12 2.10412 -0.00079 -0.00918 0.00753 -0.00302 2.10110 A13 2.10072 0.00177 0.00624 0.00786 0.01399 2.11471 A14 2.08794 -0.00208 -0.00797 -0.01494 -0.02289 2.06505 A15 2.09421 0.00030 0.00155 0.00699 0.00854 2.10276 A16 2.09208 0.00151 -0.00301 0.00685 0.00320 2.09528 A17 2.09039 -0.00166 -0.00343 -0.01088 -0.01402 2.07637 A18 2.10071 0.00015 0.00645 0.00403 0.01077 2.11148 A19 2.12781 0.00160 0.09480 -0.02785 0.04103 2.16884 A20 2.06101 0.00130 0.05027 0.00234 0.02654 2.08755 A21 1.92746 0.00160 0.07304 0.00492 0.05052 1.97798 A22 2.13176 -0.00104 0.04463 -0.01930 -0.00054 2.13122 A23 1.89241 -0.00536 -0.07298 -0.02737 -0.09372 1.79869 A24 2.05384 0.00636 0.08172 0.02361 0.06801 2.12185 A25 1.57365 0.00306 -0.06235 0.05839 0.00030 1.57396 A26 1.97721 0.00032 0.06164 0.00695 0.03861 2.01582 A27 1.69446 -0.00904 -0.16384 -0.05283 -0.20964 1.48482 A28 2.11243 0.00876 0.06793 0.03387 0.10180 2.21423 A29 2.05492 0.00293 -0.00191 0.03653 0.03457 2.08949 D1 -0.01304 -0.00060 -0.01443 -0.02085 -0.03531 -0.04835 D2 3.12546 -0.00063 -0.01096 -0.01609 -0.02732 3.09814 D3 3.13041 -0.00039 -0.01215 -0.01393 -0.02589 3.10452 D4 -0.01427 -0.00041 -0.00869 -0.00917 -0.01790 -0.03217 D5 -0.00653 0.00020 -0.00190 0.00909 0.00748 0.00095 D6 3.13753 0.00027 0.00753 0.00796 0.01554 -3.13011 D7 3.13321 -0.00001 -0.00417 0.00223 -0.00174 3.13147 D8 -0.00591 0.00006 0.00527 0.00109 0.00632 0.00041 D9 0.00996 0.00007 0.01006 0.00597 0.01543 0.02539 D10 3.13303 -0.00180 -0.03387 -0.05665 -0.09100 3.04203 D11 -3.12857 0.00009 0.00657 0.00124 0.00759 -3.12099 D12 -0.00551 -0.00178 -0.03736 -0.06138 -0.09884 -0.10435 D13 0.01206 0.00072 0.00999 0.01975 0.02939 0.04144 D14 -3.11222 -0.00021 0.00107 -0.05417 -0.05334 3.11762 D15 -3.11082 0.00261 0.05441 0.08302 0.13664 -2.97418 D16 0.04809 0.00168 0.04549 0.00910 0.05391 0.10200 D17 2.23535 0.01040 0.35360 0.19937 0.55700 2.79235 D18 -0.26042 0.00208 0.03490 0.23277 0.26427 0.00386 D19 -0.92545 0.00844 0.30810 0.13436 0.44586 -0.47959 D20 2.86196 0.00011 -0.01060 0.16776 0.15314 3.01510 D21 -0.03161 -0.00112 -0.02630 -0.03167 -0.05765 -0.08926 D22 3.13697 -0.00073 -0.01797 -0.02792 -0.04539 3.09159 D23 3.09244 -0.00012 -0.01691 0.04327 0.02514 3.11758 D24 -0.02216 0.00027 -0.00857 0.04701 0.03740 0.01524 D25 -2.80511 0.00248 0.03839 -0.03616 0.00634 -2.79877 D26 -1.01978 0.00205 -0.07048 0.00942 -0.05826 -1.07804 D27 0.87839 -0.00943 -0.27870 -0.06223 -0.34656 0.53183 D28 0.35386 0.00158 0.02938 -0.11010 -0.07744 0.27642 D29 2.13919 0.00115 -0.07949 -0.06452 -0.14204 1.99715 D30 -2.24582 -0.01033 -0.28771 -0.13617 -0.43034 -2.67616 D31 0.02871 0.00070 0.02217 0.01741 0.03971 0.06843 D32 -3.11537 0.00063 0.01270 0.01853 0.03145 -3.08391 D33 -3.13996 0.00028 0.01370 0.01331 0.02670 -3.11326 D34 -0.00086 0.00020 0.00423 0.01443 0.01844 0.01759 D35 0.53372 -0.00079 -0.00693 0.00893 0.01410 0.54782 D36 2.70097 -0.00191 -0.00717 0.00545 -0.00430 2.69667 D37 -1.60130 -0.00168 0.02412 0.01743 0.03207 -1.56923 D38 -1.40716 -0.00893 -0.00828 -0.20537 -0.21365 -1.62082 Item Value Threshold Converged? Maximum Force 0.015505 0.000450 NO RMS Force 0.004624 0.000300 NO Maximum Displacement 0.497804 0.001800 NO RMS Displacement 0.128843 0.001200 NO Predicted change in Energy=-2.072874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993556 -0.959611 0.147608 2 6 0 -1.787335 -1.531455 -0.098287 3 6 0 -0.610601 -0.724696 -0.398011 4 6 0 -0.773423 0.716031 -0.391046 5 6 0 -2.067935 1.274189 -0.039242 6 6 0 -3.143028 0.472940 0.179596 7 1 0 1.444872 -0.854613 -1.032640 8 1 0 -3.871558 -1.579558 0.336268 9 1 0 -1.674333 -2.614901 -0.080881 10 6 0 0.620072 -1.304573 -0.529312 11 6 0 0.300745 1.546066 -0.637462 12 1 0 -2.167552 2.358712 0.009375 13 1 0 -4.122637 0.895738 0.390393 14 1 0 0.302523 2.587285 -0.342882 15 16 0 1.583273 -0.213798 1.405379 16 8 0 0.837573 -0.693930 2.530439 17 8 0 1.557522 1.114463 0.857272 18 1 0 1.114951 1.243139 -1.285024 19 1 0 0.721104 -2.370569 -0.413470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357365 0.000000 3 C 2.455883 1.457875 0.000000 4 C 2.833181 2.482925 1.449914 0.000000 5 C 2.425191 2.820259 2.499615 1.452952 0.000000 6 C 1.440683 2.435717 2.860270 2.449439 1.358571 7 H 4.593872 3.431952 2.155134 2.792740 4.225926 8 H 1.091245 2.129586 3.450188 3.923921 3.396755 9 H 2.128977 1.089462 2.192024 3.464527 3.909179 10 C 3.692632 2.456190 1.366768 2.458411 3.757069 11 C 4.212739 3.757914 2.458505 1.379679 2.458135 12 H 3.422376 3.910185 3.478140 2.191423 1.090172 13 H 2.185426 3.403485 3.947377 3.443861 2.132982 14 H 4.866743 4.625079 3.435994 2.159067 2.726809 15 S 4.804747 3.918958 2.885535 3.105759 4.199090 16 O 4.519516 3.808122 3.267105 3.621929 4.349567 17 O 5.051506 4.370589 3.107893 2.674014 3.738072 18 H 4.876923 4.186882 2.763457 2.154761 3.418142 19 H 4.013018 2.663780 2.117210 3.429463 4.604677 6 7 8 9 10 6 C 0.000000 7 H 4.927548 0.000000 8 H 2.183587 5.537498 0.000000 9 H 3.429238 3.705927 2.464497 0.000000 10 C 4.221732 1.065879 4.582531 2.679989 0.000000 11 C 3.698479 2.688577 5.303375 4.639435 2.870506 12 H 2.129944 4.945791 4.303541 4.998823 4.634726 13 H 1.087579 6.007155 2.488586 4.305912 5.308533 14 H 4.076181 3.691529 5.936900 5.571296 3.909240 15 S 4.930727 2.524626 5.723939 4.311179 2.420862 16 O 4.767938 3.618033 5.270165 4.101072 3.127662 17 O 4.792281 2.731615 6.083100 5.023263 2.941626 18 H 4.568227 2.138483 5.954954 4.910655 2.703117 19 H 4.834128 1.790345 4.720207 2.430727 1.077021 11 12 13 14 15 11 C 0.000000 12 H 2.677924 0.000000 13 H 4.587561 2.471401 0.000000 14 H 1.082090 2.505514 4.793857 0.000000 15 S 2.985833 4.757659 5.900735 3.541582 0.000000 16 O 3.916806 4.970429 5.631210 4.394159 1.432605 17 O 2.000000 4.017867 5.703510 2.276971 1.437137 18 H 1.083528 3.700648 5.509994 1.831502 3.095199 19 H 3.945492 5.557808 5.897185 4.975994 2.950120 16 17 18 19 16 O 0.000000 17 O 2.566730 0.000000 18 H 4.287999 2.191314 0.000000 19 H 3.389880 3.802609 3.738129 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 2.679668 -0.954172 -0.278351 2 6 0 1.619965 -1.363728 0.464436 3 6 0 0.559122 -0.440623 0.848996 4 6 0 0.665193 0.926669 0.378345 5 6 0 1.778230 1.287956 -0.482869 6 6 0 2.765848 0.398897 -0.765533 7 1 0 -1.210488 -0.268965 2.067035 8 1 0 3.482155 -1.650160 -0.528207 9 1 0 1.542499 -2.398945 0.794970 10 6 0 -0.557620 -0.889232 1.496833 11 6 0 -0.314312 1.851093 0.677549 12 1 0 1.823318 2.306091 -0.869964 13 1 0 3.624542 0.688527 -1.366854 14 1 0 -0.437485 2.763205 0.108515 15 16 0 -2.086197 -0.344522 -0.299641 16 8 0 -1.692109 -1.166823 -1.404571 17 8 0 -1.942758 1.081363 -0.191750 18 1 0 -0.889614 1.791667 1.593807 19 1 0 -0.653408 -1.936538 1.729105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7081531 0.7837564 0.6896606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1466358377 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.015973 -0.000144 -0.002002 Ang= 1.84 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) = -0.170430265808E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0000 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 0.000909605 -0.004873875 0.000106830 2 6 -0.003490254 -0.000395803 0.001021499 3 6 -0.006170445 0.001494847 0.001948775 4 6 0.001124989 0.008417929 -0.002945179 5 6 -0.003168993 -0.001951189 0.001635844 6 6 0.001296250 0.004954831 0.000046414 7 1 0.005528387 0.002570506 -0.004468945 8 1 -0.000517655 0.001373979 0.000390400 9 1 0.001267210 0.000407897 -0.000962374 10 6 0.002461874 -0.003224110 0.006043132 11 6 -0.000757890 -0.000989428 0.002921385 12 1 0.001810355 -0.000034008 -0.000273249 13 1 -0.000510770 -0.001332629 0.000410564 14 1 -0.001800670 0.002493854 -0.004222771 15 16 -0.005945903 -0.021332307 0.012258349 16 8 0.004091842 -0.000942508 -0.004389360 17 8 -0.002391667 0.015459454 -0.011672070 18 1 0.003214111 0.000843595 0.001596382 19 1 0.003049625 -0.002941037 0.000554374 ------------------------------------------------------------------- Cartesian Forces: Max 0.021332307 RMS 0.005050780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022969574 RMS 0.003572245 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.70D-02 DEPred=-2.07D-02 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2475D+00 Trust test= 8.19D-01 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.01226 0.01325 0.01566 0.01755 Eigenvalues --- 0.02007 0.02079 0.02102 0.02113 0.02118 Eigenvalues --- 0.02124 0.02146 0.03058 0.04368 0.05930 Eigenvalues --- 0.10359 0.12030 0.14852 0.15737 0.15993 Eigenvalues --- 0.15999 0.16000 0.16038 0.16169 0.19315 Eigenvalues --- 0.21984 0.22413 0.22972 0.24335 0.24742 Eigenvalues --- 0.29498 0.31781 0.32303 0.32768 0.32887 Eigenvalues --- 0.33042 0.34852 0.34898 0.34918 0.34995 Eigenvalues --- 0.35027 0.40431 0.41627 0.43306 0.45663 Eigenvalues --- 0.46035 0.47742 0.50812 0.886171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.47502020D-03 EMin= 3.40141259D-03 Quartic linear search produced a step of -0.01742. Iteration 1 RMS(Cart)= 0.06778161 RMS(Int)= 0.00294505 Iteration 2 RMS(Cart)= 0.00314805 RMS(Int)= 0.00048888 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00048885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048885 Iteration 1 RMS(Cart)= 0.00015227 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00002467 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56505 -0.00032 0.00074 -0.00222 -0.00153 2.56352 R2 2.72250 0.00320 -0.00081 0.00806 0.00727 2.72977 R3 2.06215 -0.00030 -0.00003 -0.00074 -0.00077 2.06138 R4 2.75498 0.00177 -0.00107 0.00606 0.00494 2.75992 R5 2.05878 -0.00029 -0.00004 -0.00082 -0.00086 2.05793 R6 2.73994 0.00494 -0.00074 0.01331 0.01227 2.75221 R7 2.58282 0.01076 0.00166 0.02500 0.02671 2.60952 R8 2.74568 0.00033 -0.00108 0.00261 0.00157 2.74726 R9 2.60722 -0.00240 0.00111 -0.01350 -0.01270 2.59452 R10 2.56733 -0.00084 0.00069 -0.00338 -0.00263 2.56470 R11 2.06013 -0.00021 -0.00002 -0.00062 -0.00064 2.05949 R12 2.05523 0.00002 0.00000 -0.00003 -0.00003 2.05520 R13 2.01422 0.00747 0.00018 0.01899 0.01918 2.03339 R14 4.57477 -0.00560 0.00000 0.00000 0.00000 4.57477 R15 2.03528 0.00326 0.00015 0.00775 0.00791 2.04318 R16 2.04485 0.00125 0.00014 0.00191 0.00204 2.04690 R17 3.77945 0.00016 0.00000 0.00000 0.00000 3.77945 R18 2.04757 0.00123 0.00012 0.00217 0.00229 2.04986 R19 2.70723 -0.00526 0.00050 -0.00704 -0.00655 2.70068 R20 2.71580 0.02297 0.00258 0.04434 0.04700 2.76279 A1 2.11196 -0.00011 -0.00008 -0.00047 -0.00061 2.11135 A2 2.10247 0.00156 -0.00016 0.00932 0.00919 2.11166 A3 2.06870 -0.00145 0.00024 -0.00889 -0.00861 2.06009 A4 2.11928 0.00017 -0.00016 0.00144 0.00116 2.12043 A5 2.10394 0.00144 -0.00017 0.00864 0.00854 2.11248 A6 2.05996 -0.00161 0.00033 -0.01007 -0.00968 2.05028 A7 2.04682 -0.00044 0.00019 -0.00150 -0.00106 2.04575 A8 2.10802 0.00050 -0.00007 0.00242 0.00268 2.11070 A9 2.12135 0.00000 0.00000 -0.00067 -0.00119 2.12016 A10 2.07480 -0.00065 0.00040 -0.00317 -0.00296 2.07184 A11 2.10542 -0.00075 -0.00043 -0.00509 -0.00702 2.09840 A12 2.10110 0.00132 0.00005 0.00449 0.00445 2.10555 A13 2.11471 0.00065 -0.00024 0.00278 0.00255 2.11725 A14 2.06505 -0.00219 0.00040 -0.01235 -0.01206 2.05299 A15 2.10276 0.00157 -0.00015 0.01030 0.01005 2.11280 A16 2.09528 0.00041 -0.00006 0.00112 0.00109 2.09637 A17 2.07637 -0.00170 0.00024 -0.00965 -0.00943 2.06694 A18 2.11148 0.00129 -0.00019 0.00845 0.00823 2.11972 A19 2.16884 -0.00156 -0.00071 0.00573 0.00358 2.17243 A20 2.08755 0.00363 -0.00046 0.03036 0.02846 2.11601 A21 1.97798 -0.00193 -0.00088 -0.00420 -0.00655 1.97144 A22 2.13122 -0.00049 0.00001 0.00284 0.00315 2.13437 A23 1.79869 -0.00685 0.00163 -0.04242 -0.04204 1.75665 A24 2.12185 0.00227 -0.00118 0.01664 0.01521 2.13707 A25 1.57396 0.00545 -0.00001 0.03671 0.03800 1.61195 A26 2.01582 -0.00163 -0.00067 -0.01248 -0.01291 2.00291 A27 1.48482 0.00081 0.00365 -0.03318 -0.02933 1.45549 A28 2.21423 0.00821 -0.00177 0.03989 0.03812 2.25234 A29 2.08949 0.00712 -0.00060 0.01672 0.01417 2.10366 D1 -0.04835 0.00037 0.00062 0.00925 0.00976 -0.03860 D2 3.09814 0.00054 0.00048 0.00717 0.00749 3.10563 D3 3.10452 0.00027 0.00045 0.01209 0.01256 3.11708 D4 -0.03217 0.00044 0.00031 0.01001 0.01029 -0.02188 D5 0.00095 -0.00012 -0.00013 0.00119 0.00113 0.00207 D6 -3.13011 0.00011 -0.00027 0.00938 0.00921 -3.12091 D7 3.13147 -0.00001 0.00003 -0.00149 -0.00149 3.12998 D8 0.00041 0.00023 -0.00011 0.00670 0.00660 0.00700 D9 0.02539 -0.00018 -0.00027 -0.01625 -0.01652 0.00887 D10 3.04203 0.00034 0.00159 -0.01409 -0.01275 3.02928 D11 -3.12099 -0.00034 -0.00013 -0.01417 -0.01428 -3.13526 D12 -0.10435 0.00018 0.00172 -0.01201 -0.01051 -0.11486 D13 0.04144 -0.00025 -0.00051 0.01307 0.01273 0.05417 D14 3.11762 -0.00158 0.00093 -0.05261 -0.05142 3.06621 D15 -2.97418 -0.00081 -0.00238 0.01066 0.00865 -2.96553 D16 0.10200 -0.00213 -0.00094 -0.05502 -0.05550 0.04650 D17 2.79235 -0.00093 -0.00970 0.05407 0.04459 2.83694 D18 0.00386 -0.00111 -0.00460 -0.05704 -0.06169 -0.05783 D19 -0.47959 -0.00042 -0.00777 0.05627 0.04854 -0.43105 D20 3.01510 -0.00061 -0.00267 -0.05483 -0.05773 2.95737 D21 -0.08926 0.00048 0.00100 -0.00353 -0.00277 -0.09202 D22 3.09159 -0.00040 0.00079 -0.02511 -0.02438 3.06721 D23 3.11758 0.00188 -0.00044 0.06234 0.06209 -3.10351 D24 0.01524 0.00100 -0.00065 0.04077 0.04048 0.05572 D25 -2.79877 -0.00124 -0.00011 -0.04276 -0.04223 -2.84100 D26 -1.07804 0.00069 0.00102 -0.02523 -0.02301 -1.10105 D27 0.53183 -0.00203 0.00604 -0.08731 -0.08128 0.45056 D28 0.27642 -0.00266 0.00135 -0.10972 -0.10792 0.16851 D29 1.99715 -0.00073 0.00247 -0.09219 -0.08870 1.90845 D30 -2.67616 -0.00345 0.00750 -0.15427 -0.14696 -2.82312 D31 0.06843 -0.00025 -0.00069 -0.00378 -0.00436 0.06407 D32 -3.08391 -0.00051 -0.00055 -0.01225 -0.01280 -3.09671 D33 -3.11326 0.00057 -0.00047 0.01775 0.01749 -3.09577 D34 0.01759 0.00031 -0.00032 0.00928 0.00905 0.02663 D35 0.54782 0.00089 -0.00025 0.12015 0.12066 0.66848 D36 2.69667 0.00084 0.00007 0.12676 0.12710 2.82377 D37 -1.56923 -0.00134 -0.00056 0.11203 0.11095 -1.45828 D38 -1.62082 -0.00029 0.00372 -0.06735 -0.06363 -1.68445 Item Value Threshold Converged? Maximum Force 0.022943 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.308295 0.001800 NO RMS Displacement 0.067372 0.001200 NO Predicted change in Energy=-2.527830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975865 -0.950237 0.187830 2 6 0 -1.775783 -1.521424 -0.083818 3 6 0 -0.606651 -0.715048 -0.424274 4 6 0 -0.779217 0.730887 -0.449212 5 6 0 -2.068376 1.286911 -0.071859 6 6 0 -3.130646 0.485950 0.196436 7 1 0 1.471158 -0.832408 -1.068973 8 1 0 -3.849323 -1.561433 0.418997 9 1 0 -1.649970 -2.602832 -0.058005 10 6 0 0.637988 -1.295267 -0.569551 11 6 0 0.298022 1.551811 -0.674285 12 1 0 -2.157367 2.372222 -0.028039 13 1 0 -4.106683 0.900036 0.438675 14 1 0 0.280090 2.608357 -0.436276 15 16 0 1.512192 -0.242021 1.427200 16 8 0 0.780618 -0.857073 2.489720 17 8 0 1.426161 1.127086 0.921620 18 1 0 1.174026 1.224822 -1.224154 19 1 0 0.790302 -2.349479 -0.383960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356556 0.000000 3 C 2.458284 1.460487 0.000000 4 C 2.838532 2.489891 1.456409 0.000000 5 C 2.428128 2.823561 2.503732 1.453785 0.000000 6 C 1.444530 2.437980 2.863254 2.450728 1.357179 7 H 4.622711 3.462354 2.178692 2.809303 4.244297 8 H 1.090837 2.134008 3.455777 3.928621 3.394962 9 H 2.132956 1.089008 2.187783 3.467699 3.912206 10 C 3.708451 2.472524 1.380900 2.475530 3.773559 11 C 4.209730 3.754210 2.453485 1.372960 2.456203 12 H 3.428596 3.912696 3.477493 2.184185 1.089834 13 H 2.182930 3.401406 3.950114 3.448041 2.136589 14 H 4.863574 4.626654 3.439691 2.155735 2.719249 15 S 4.709594 3.838076 2.853280 3.117376 4.171964 16 O 4.406648 3.687769 3.230487 3.686736 4.390344 17 O 4.922556 4.275272 3.055685 2.626756 3.636528 18 H 4.893484 4.188509 2.752038 2.158626 3.441630 19 H 4.058181 2.713034 2.150458 3.457789 4.636031 6 7 8 9 10 6 C 0.000000 7 H 4.951356 0.000000 8 H 2.181240 5.572526 0.000000 9 H 3.434781 3.727988 2.479757 0.000000 10 C 4.238168 1.076026 4.602611 2.684429 0.000000 11 C 3.694588 2.686360 5.299814 4.629852 2.869216 12 H 2.134403 4.951706 4.305368 5.000951 4.643029 13 H 1.087565 6.032137 2.474964 4.307228 5.324263 14 H 4.066700 3.695648 5.930488 5.569983 3.922261 15 S 4.858052 2.565369 5.612768 4.216460 2.420862 16 O 4.728726 3.625155 5.120583 3.930182 3.093784 17 O 4.658480 2.793583 5.942347 4.933004 2.951712 18 H 4.592843 2.084362 5.974713 4.897529 2.658325 19 H 4.873433 1.798419 4.774083 2.474946 1.081206 11 12 13 14 15 11 C 0.000000 12 H 2.668266 0.000000 13 H 4.589654 2.486963 0.000000 14 H 1.083171 2.482663 4.788286 0.000000 15 S 3.017993 4.734729 5.818354 3.621501 0.000000 16 O 4.005814 5.039763 5.583899 4.563024 1.429139 17 O 2.000000 3.910740 5.558521 2.313336 1.462008 18 H 1.084740 3.720941 5.545844 1.825936 3.048879 19 H 3.942930 5.577624 5.934353 4.984295 2.871029 16 17 18 19 16 O 0.000000 17 O 2.610086 0.000000 18 H 4.275736 2.162746 0.000000 19 H 3.238118 3.767673 3.691720 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 2.599951 -1.028126 -0.263827 2 6 0 1.540620 -1.370895 0.511139 3 6 0 0.524804 -0.392614 0.890751 4 6 0 0.689754 0.966117 0.392988 5 6 0 1.802181 1.253235 -0.497832 6 6 0 2.737870 0.312600 -0.783536 7 1 0 -1.260962 -0.107621 2.105873 8 1 0 3.365907 -1.760045 -0.523694 9 1 0 1.418190 -2.389622 0.876030 10 6 0 -0.615098 -0.779142 1.567586 11 6 0 -0.273348 1.913558 0.637547 12 1 0 1.868473 2.257398 -0.916165 13 1 0 3.593251 0.537018 -1.416589 14 1 0 -0.333264 2.836646 0.074007 15 16 0 -2.056296 -0.323801 -0.323495 16 8 0 -1.676480 -1.305250 -1.290416 17 8 0 -1.828415 1.120261 -0.338386 18 1 0 -0.940949 1.858016 1.490709 19 1 0 -0.811146 -1.819483 1.787273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589240 0.8085137 0.7023250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5213364990 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 0.026164 0.004644 0.010161 Ang= 3.26 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) = -0.378907715367E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 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 0.000930645 -0.002101048 -0.000194693 2 6 0.000248432 0.000753848 0.000000967 3 6 0.005426996 -0.003608084 -0.002057529 4 6 -0.000859430 -0.001146310 -0.000077493 5 6 -0.002681173 -0.001832795 0.000081563 6 6 0.001129582 0.002339987 0.000414973 7 1 -0.000317603 0.000811033 -0.002825854 8 1 -0.000103822 0.000663583 0.000078476 9 1 0.000584354 0.000107837 -0.000582027 10 6 -0.005256833 0.004733054 0.013088555 11 6 0.004179922 0.002021555 0.003827903 12 1 0.000464668 0.000131112 -0.000765770 13 1 -0.000162206 -0.000642985 0.000257200 14 1 -0.001194696 0.001496415 -0.003361166 15 16 -0.004535428 -0.001313565 -0.001335694 16 8 0.002676089 0.001086099 -0.002331919 17 8 -0.000616574 -0.004601933 -0.000491220 18 1 0.001049113 0.001388066 -0.000901395 19 1 -0.000962035 -0.000285869 -0.002824877 ------------------------------------------------------------------- Cartesian Forces: Max 0.013088555 RMS 0.002741540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009146851 RMS 0.001659824 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.08D-03 DEPred=-2.53D-03 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0988D+00 Trust test= 8.25D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.01186 0.01309 0.01678 0.01867 Eigenvalues --- 0.01995 0.02064 0.02090 0.02110 0.02119 Eigenvalues --- 0.02127 0.02133 0.03268 0.04345 0.05213 Eigenvalues --- 0.10759 0.11739 0.14317 0.15720 0.15813 Eigenvalues --- 0.15998 0.15999 0.16003 0.16116 0.19680 Eigenvalues --- 0.21190 0.21988 0.22628 0.24292 0.24660 Eigenvalues --- 0.27773 0.31678 0.32594 0.32874 0.33025 Eigenvalues --- 0.34404 0.34867 0.34897 0.34993 0.34995 Eigenvalues --- 0.35616 0.40959 0.42525 0.43477 0.45612 Eigenvalues --- 0.46021 0.48994 0.51365 0.880261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95120255D-03 EMin= 3.59043981D-03 Quartic linear search produced a step of -0.05851. Iteration 1 RMS(Cart)= 0.03642804 RMS(Int)= 0.00169788 Iteration 2 RMS(Cart)= 0.00152222 RMS(Int)= 0.00090088 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00090088 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090088 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56352 -0.00107 0.00009 -0.00356 -0.00348 2.56004 R2 2.72977 0.00088 -0.00043 0.00354 0.00311 2.73287 R3 2.06138 -0.00027 0.00005 -0.00093 -0.00088 2.06050 R4 2.75992 -0.00174 -0.00029 -0.00275 -0.00304 2.75688 R5 2.05793 -0.00005 0.00005 -0.00050 -0.00045 2.05748 R6 2.75221 -0.00002 -0.00072 0.00303 0.00232 2.75454 R7 2.60952 -0.00915 -0.00156 -0.02013 -0.02170 2.58783 R8 2.74726 0.00084 -0.00009 0.00286 0.00277 2.75003 R9 2.59452 0.00395 0.00074 0.00689 0.00763 2.60215 R10 2.56470 -0.00103 0.00015 -0.00328 -0.00313 2.56157 R11 2.05949 0.00006 0.00004 -0.00001 0.00003 2.05952 R12 2.05520 -0.00004 0.00000 0.00001 0.00002 2.05522 R13 2.03339 0.00141 -0.00112 0.01204 0.01091 2.04431 R14 4.57477 -0.00471 0.00000 0.00000 0.00000 4.57477 R15 2.04318 -0.00034 -0.00046 0.00195 0.00148 2.04467 R16 2.04690 0.00074 -0.00012 0.00286 0.00274 2.04964 R17 3.77945 -0.00006 0.00000 0.00000 0.00000 3.77945 R18 2.04986 0.00089 -0.00013 0.00382 0.00369 2.05355 R19 2.70068 -0.00357 0.00038 -0.00841 -0.00802 2.69266 R20 2.76279 -0.00164 -0.00275 0.01382 0.01107 2.77387 A1 2.11135 -0.00028 0.00004 -0.00296 -0.00298 2.10836 A2 2.11166 0.00077 -0.00054 0.00993 0.00943 2.12109 A3 2.06009 -0.00049 0.00050 -0.00695 -0.00642 2.05367 A4 2.12043 0.00000 -0.00007 0.00168 0.00155 2.12198 A5 2.11248 0.00074 -0.00050 0.00856 0.00809 2.12056 A6 2.05028 -0.00074 0.00057 -0.01023 -0.00964 2.04064 A7 2.04575 0.00133 0.00006 0.00565 0.00566 2.05142 A8 2.11070 -0.00161 -0.00016 -0.00839 -0.00855 2.10215 A9 2.12016 0.00030 0.00007 0.00375 0.00384 2.12401 A10 2.07184 -0.00147 0.00017 -0.00965 -0.00952 2.06232 A11 2.09840 0.00064 0.00041 0.01091 0.01130 2.10970 A12 2.10555 0.00084 -0.00026 -0.00405 -0.00431 2.10123 A13 2.11725 0.00044 -0.00015 0.00640 0.00620 2.12345 A14 2.05299 -0.00090 0.00071 -0.01277 -0.01206 2.04093 A15 2.11280 0.00046 -0.00059 0.00658 0.00599 2.11880 A16 2.09637 0.00002 -0.00006 0.00021 0.00010 2.09647 A17 2.06694 -0.00070 0.00055 -0.00883 -0.00826 2.05868 A18 2.11972 0.00069 -0.00048 0.00869 0.00823 2.12795 A19 2.17243 -0.00195 -0.00021 -0.02158 -0.02638 2.14605 A20 2.11601 0.00019 -0.00167 -0.00058 -0.00686 2.10915 A21 1.97144 0.00086 0.00038 -0.01330 -0.01790 1.95353 A22 2.13437 -0.00029 -0.00018 -0.00650 -0.00662 2.12775 A23 1.75665 -0.00292 0.00246 -0.02402 -0.02130 1.73535 A24 2.13707 0.00117 -0.00089 0.02310 0.02204 2.15910 A25 1.61195 0.00418 -0.00222 0.05018 0.04797 1.65992 A26 2.00291 -0.00109 0.00076 -0.01654 -0.01562 1.98729 A27 1.45549 0.00036 0.00172 -0.02594 -0.02386 1.43164 A28 2.25234 0.00203 -0.00223 0.02316 0.02093 2.27327 A29 2.10366 0.00263 -0.00083 0.01687 0.01606 2.11972 D1 -0.03860 0.00027 -0.00057 0.01694 0.01635 -0.02225 D2 3.10563 0.00020 -0.00044 0.01223 0.01174 3.11737 D3 3.11708 0.00021 -0.00073 0.01489 0.01414 3.13122 D4 -0.02188 0.00014 -0.00060 0.01018 0.00953 -0.01235 D5 0.00207 0.00016 -0.00007 0.00616 0.00607 0.00814 D6 -3.12091 -0.00006 -0.00054 0.00164 0.00111 -3.11980 D7 3.12998 0.00023 0.00009 0.00829 0.00832 3.13831 D8 0.00700 0.00001 -0.00039 0.00377 0.00336 0.01037 D9 0.00887 -0.00036 0.00097 -0.02342 -0.02248 -0.01361 D10 3.02928 -0.00018 0.00075 -0.01379 -0.01309 3.01619 D11 -3.13526 -0.00029 0.00084 -0.01885 -0.01805 3.12987 D12 -0.11486 -0.00011 0.00062 -0.00922 -0.00866 -0.12352 D13 0.05417 -0.00001 -0.00074 0.00771 0.00696 0.06114 D14 3.06621 0.00005 0.00301 -0.01685 -0.01387 3.05233 D15 -2.96553 -0.00005 -0.00051 -0.00108 -0.00164 -2.96717 D16 0.04650 0.00002 0.00325 -0.02564 -0.02248 0.02402 D17 2.83694 -0.00205 -0.00261 -0.06422 -0.06599 2.77095 D18 -0.05783 0.00254 0.00361 0.12228 0.12509 0.06725 D19 -0.43105 -0.00181 -0.00284 -0.05409 -0.05613 -0.48717 D20 2.95737 0.00279 0.00338 0.13241 0.13495 3.09232 D21 -0.09202 0.00044 0.00016 0.01436 0.01456 -0.07746 D22 3.06721 0.00032 0.00143 0.00056 0.00209 3.06930 D23 -3.10351 0.00039 -0.00363 0.03788 0.03410 -3.06941 D24 0.05572 0.00028 -0.00237 0.02408 0.02162 0.07735 D25 -2.84100 -0.00140 0.00247 -0.03614 -0.03363 -2.87463 D26 -1.10105 0.00165 0.00135 0.00696 0.00848 -1.09257 D27 0.45056 0.00044 0.00476 -0.03524 -0.03061 0.41995 D28 0.16851 -0.00151 0.00631 -0.06157 -0.05529 0.11322 D29 1.90845 0.00154 0.00519 -0.01846 -0.01317 1.89528 D30 -2.82312 0.00033 0.00860 -0.06067 -0.05227 -2.87539 D31 0.06407 -0.00046 0.00026 -0.02140 -0.02120 0.04287 D32 -3.09671 -0.00026 0.00075 -0.01694 -0.01622 -3.11293 D33 -3.09577 -0.00036 -0.00102 -0.00732 -0.00835 -3.10412 D34 0.02663 -0.00015 -0.00053 -0.00286 -0.00337 0.02326 D35 0.66848 0.00028 -0.00706 0.03814 0.03134 0.69982 D36 2.82377 0.00052 -0.00744 0.03993 0.03259 2.85636 D37 -1.45828 -0.00103 -0.00649 0.01803 0.01117 -1.44711 D38 -1.68445 -0.00143 0.00372 -0.05262 -0.04890 -1.73334 Item Value Threshold Converged? Maximum Force 0.009158 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.145658 0.001800 NO RMS Displacement 0.036309 0.001200 NO Predicted change in Energy=-1.008464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964255 -0.951544 0.204428 2 6 0 -1.766019 -1.519711 -0.072476 3 6 0 -0.598933 -0.713683 -0.413887 4 6 0 -0.770420 0.732949 -0.464457 5 6 0 -2.066270 1.284227 -0.097542 6 6 0 -3.121426 0.486046 0.197415 7 1 0 1.441696 -0.844841 -1.103939 8 1 0 -3.838374 -1.555228 0.450171 9 1 0 -1.629401 -2.599611 -0.048611 10 6 0 0.632851 -1.297275 -0.545935 11 6 0 0.305978 1.565183 -0.676300 12 1 0 -2.152282 2.370449 -0.075203 13 1 0 -4.098610 0.893276 0.446592 14 1 0 0.254600 2.630481 -0.479046 15 16 0 1.493189 -0.241506 1.455500 16 8 0 0.798076 -0.896627 2.512834 17 8 0 1.379758 1.133690 0.954899 18 1 0 1.219797 1.254055 -1.175330 19 1 0 0.750719 -2.369472 -0.461039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354717 0.000000 3 C 2.456346 1.458880 0.000000 4 C 2.845669 2.493860 1.457638 0.000000 5 C 2.428216 2.820079 2.498959 1.455253 0.000000 6 C 1.446173 2.435781 2.859373 2.454845 1.355525 7 H 4.597348 3.436394 2.158134 2.791383 4.225114 8 H 1.090371 2.137540 3.456700 3.935052 3.391584 9 H 2.135881 1.088770 2.179912 3.466516 3.908637 10 C 3.690765 2.455243 1.369419 2.469335 3.761710 11 C 4.219481 3.764883 2.465960 1.376999 2.457938 12 H 3.431199 3.909290 3.469794 2.177721 1.089851 13 H 2.179167 3.396016 3.945946 3.454354 2.139937 14 H 4.864058 4.633820 3.451984 2.156735 2.710052 15 S 4.683817 3.819811 2.845089 3.124056 4.172475 16 O 4.414396 3.694137 3.248199 3.738978 4.446872 17 O 4.876664 4.241691 3.033410 2.607380 3.606300 18 H 4.926935 4.221986 2.785600 2.176663 3.458435 19 H 4.031674 2.684594 2.136684 3.455270 4.627858 6 7 8 9 10 6 C 0.000000 7 H 4.928171 0.000000 8 H 2.178232 5.549689 0.000000 9 H 3.436269 3.691148 2.493809 0.000000 10 C 4.222250 1.081802 4.588095 2.657291 0.000000 11 C 3.697975 2.698323 5.308631 4.635213 2.884009 12 H 2.136477 4.930828 4.304632 4.997560 4.629336 13 H 1.087573 6.010008 2.462297 4.306098 5.307575 14 H 4.056323 3.725258 5.927566 5.575715 3.946493 15 S 4.838056 2.630094 5.582304 4.192086 2.420862 16 O 4.757672 3.673959 5.117129 3.918393 3.089318 17 O 4.610193 2.856087 5.891852 4.898939 2.952958 18 H 4.617412 2.111800 6.009944 4.923228 2.692569 19 H 4.856032 1.793117 4.749007 2.426527 1.081992 11 12 13 14 15 11 C 0.000000 12 H 2.655714 0.000000 13 H 4.594861 2.498500 0.000000 14 H 1.084623 2.454341 4.777565 0.000000 15 S 3.036144 4.738652 5.794295 3.677618 0.000000 16 O 4.058725 5.106499 5.608088 4.656951 1.424893 17 O 2.000000 3.881493 5.507149 2.358508 1.467866 18 H 1.086691 3.718539 5.571917 1.819606 3.038538 19 H 3.965557 5.571636 5.914839 5.024538 2.958483 16 17 18 19 16 O 0.000000 17 O 2.624443 0.000000 18 H 4.290202 2.139615 0.000000 19 H 3.318951 3.830497 3.722928 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 2.570994 -1.059826 -0.272813 2 6 0 1.518488 -1.375265 0.519644 3 6 0 0.518818 -0.380806 0.893869 4 6 0 0.700730 0.977532 0.397348 5 6 0 1.817715 1.237537 -0.498477 6 6 0 2.725649 0.277538 -0.800974 7 1 0 -1.203351 -0.060956 2.154571 8 1 0 3.322842 -1.801434 -0.544199 9 1 0 1.378869 -2.383854 0.905227 10 6 0 -0.610946 -0.753746 1.571996 11 6 0 -0.253330 1.945109 0.620260 12 1 0 1.894818 2.242682 -0.912621 13 1 0 3.576549 0.474482 -1.449046 14 1 0 -0.263943 2.878021 0.067116 15 16 0 -2.052438 -0.311764 -0.322027 16 8 0 -1.724867 -1.343599 -1.248490 17 8 0 -1.784887 1.130536 -0.375132 18 1 0 -0.965594 1.912115 1.440315 19 1 0 -0.751853 -1.776766 1.894923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6416999 0.8137545 0.7027931 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4195399667 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.007942 -0.001894 0.004856 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.414316411025E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9999 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 -0.000334267 -0.000570489 0.000027863 2 6 -0.000819708 -0.000404666 0.000852635 3 6 -0.003671713 0.004221727 -0.000572471 4 6 0.001594615 0.000295230 0.001097580 5 6 -0.000656697 0.000031194 -0.000400176 6 6 0.000194134 0.000794612 0.000201011 7 1 0.001055326 0.000752364 0.002620000 8 1 0.000149441 -0.000028246 -0.000139956 9 1 -0.000359969 -0.000346097 -0.000063044 10 6 0.004922396 -0.000052861 -0.000967548 11 6 0.001208382 -0.001193305 0.004406635 12 1 -0.000574961 0.000271235 -0.000568121 13 1 0.000166497 0.000113029 0.000090604 14 1 -0.000774979 0.000287340 -0.002080470 15 16 -0.002920269 0.003286879 -0.008052372 16 8 0.000608208 0.000660861 -0.000186149 17 8 0.000013065 -0.009066831 0.002225265 18 1 -0.001397615 0.000378351 -0.001366815 19 1 0.001598114 0.000569674 0.002875527 ------------------------------------------------------------------- Cartesian Forces: Max 0.009066831 RMS 0.002248403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007401893 RMS 0.001640381 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -3.54D-04 DEPred=-1.01D-03 R= 3.51D-01 Trust test= 3.51D-01 RLast= 2.59D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.01232 0.01339 0.01691 0.01935 Eigenvalues --- 0.01973 0.02084 0.02110 0.02118 0.02121 Eigenvalues --- 0.02131 0.03199 0.03458 0.04116 0.05124 Eigenvalues --- 0.10648 0.11391 0.13323 0.15684 0.15864 Eigenvalues --- 0.15999 0.16002 0.16004 0.16512 0.19618 Eigenvalues --- 0.21404 0.21998 0.22618 0.24245 0.24817 Eigenvalues --- 0.28559 0.31910 0.32602 0.32899 0.33044 Eigenvalues --- 0.34761 0.34891 0.34926 0.34994 0.35114 Eigenvalues --- 0.39760 0.41180 0.42513 0.43485 0.45611 Eigenvalues --- 0.46048 0.48905 0.51184 0.876591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.81445291D-04 EMin= 3.28666979D-03 Quartic linear search produced a step of -0.38968. Iteration 1 RMS(Cart)= 0.03732497 RMS(Int)= 0.00093398 Iteration 2 RMS(Cart)= 0.00097838 RMS(Int)= 0.00011620 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00011620 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56004 0.00030 0.00135 -0.00233 -0.00095 2.55910 R2 2.73287 0.00086 -0.00121 0.00591 0.00472 2.73759 R3 2.06050 -0.00014 0.00034 -0.00099 -0.00065 2.05986 R4 2.75688 0.00158 0.00118 0.00143 0.00262 2.75950 R5 2.05748 0.00030 0.00018 0.00017 0.00034 2.05782 R6 2.75454 -0.00188 -0.00090 0.00054 -0.00042 2.75411 R7 2.58783 0.00545 0.00846 -0.00413 0.00433 2.59216 R8 2.75003 0.00067 -0.00108 0.00353 0.00242 2.75245 R9 2.60215 -0.00220 -0.00297 -0.00419 -0.00721 2.59494 R10 2.56157 -0.00030 0.00122 -0.00356 -0.00235 2.55922 R11 2.05952 0.00030 -0.00001 0.00051 0.00050 2.06002 R12 2.05522 -0.00009 -0.00001 -0.00023 -0.00024 2.05498 R13 2.04431 -0.00025 -0.00425 0.00813 0.00388 2.04819 R14 4.57477 -0.00721 0.00000 0.00000 0.00000 4.57477 R15 2.04467 -0.00016 -0.00058 0.00065 0.00007 2.04474 R16 2.04964 -0.00006 -0.00107 0.00158 0.00052 2.05016 R17 3.77945 0.00053 0.00000 0.00000 0.00000 3.77945 R18 2.05355 -0.00066 -0.00144 0.00081 -0.00063 2.05292 R19 2.69266 -0.00074 0.00313 -0.00645 -0.00332 2.68934 R20 2.77387 -0.00740 -0.00431 -0.00430 -0.00861 2.76526 A1 2.10836 -0.00001 0.00116 -0.00072 0.00045 2.10881 A2 2.12109 -0.00012 -0.00367 0.00624 0.00256 2.12365 A3 2.05367 0.00013 0.00250 -0.00545 -0.00296 2.05071 A4 2.12198 -0.00043 -0.00061 -0.00041 -0.00101 2.12097 A5 2.12056 -0.00017 -0.00315 0.00585 0.00270 2.12326 A6 2.04064 0.00060 0.00376 -0.00544 -0.00168 2.03895 A7 2.05142 -0.00001 -0.00221 0.00249 0.00027 2.05168 A8 2.10215 0.00201 0.00333 0.00126 0.00464 2.10678 A9 2.12401 -0.00209 -0.00150 -0.00448 -0.00604 2.11796 A10 2.06232 0.00076 0.00371 -0.00194 0.00173 2.06406 A11 2.10970 -0.00239 -0.00440 -0.00599 -0.01051 2.09919 A12 2.10123 0.00168 0.00168 0.00879 0.01060 2.11183 A13 2.12345 -0.00037 -0.00241 0.00151 -0.00096 2.12249 A14 2.04093 0.00057 0.00470 -0.00651 -0.00177 2.03916 A15 2.11880 -0.00020 -0.00234 0.00504 0.00274 2.12154 A16 2.09647 0.00007 -0.00004 0.00085 0.00079 2.09726 A17 2.05868 0.00013 0.00322 -0.00633 -0.00311 2.05557 A18 2.12795 -0.00019 -0.00321 0.00558 0.00237 2.13033 A19 2.14605 0.00071 0.01028 -0.00390 0.00650 2.15254 A20 2.10915 0.00185 0.00267 0.01772 0.02051 2.12966 A21 1.95353 -0.00058 0.00698 -0.00003 0.00707 1.96060 A22 2.12775 0.00005 0.00258 0.00408 0.00619 2.13394 A23 1.73535 0.00015 0.00830 -0.00923 -0.00132 1.73403 A24 2.15910 -0.00044 -0.00859 0.00559 -0.00322 2.15588 A25 1.65992 0.00211 -0.01869 0.05812 0.03949 1.69941 A26 1.98729 0.00008 0.00609 -0.01657 -0.01104 1.97624 A27 1.43164 -0.00006 0.00930 -0.00075 0.00840 1.44004 A28 2.27327 -0.00056 -0.00816 0.02191 0.01376 2.28703 A29 2.11972 0.00293 -0.00626 0.02806 0.02151 2.14123 D1 -0.02225 -0.00014 -0.00637 0.01337 0.00701 -0.01524 D2 3.11737 -0.00013 -0.00458 0.01489 0.01030 3.12767 D3 3.13122 -0.00011 -0.00551 0.00711 0.00162 3.13284 D4 -0.01235 -0.00009 -0.00372 0.00863 0.00491 -0.00743 D5 0.00814 0.00006 -0.00237 0.00300 0.00068 0.00882 D6 -3.11980 -0.00002 -0.00043 -0.00429 -0.00470 -3.12450 D7 3.13831 0.00003 -0.00324 0.00911 0.00588 -3.13900 D8 0.01037 -0.00005 -0.00131 0.00181 0.00050 0.01086 D9 -0.01361 0.00024 0.00876 -0.00694 0.00181 -0.01180 D10 3.01619 -0.00074 0.00510 -0.01442 -0.00942 3.00677 D11 3.12987 0.00022 0.00704 -0.00840 -0.00134 3.12853 D12 -0.12352 -0.00076 0.00338 -0.01589 -0.01256 -0.13608 D13 0.06114 -0.00023 -0.00271 -0.01467 -0.01735 0.04378 D14 3.05233 0.00029 0.00541 -0.00743 -0.00208 3.05026 D15 -2.96717 0.00048 0.00064 -0.00748 -0.00678 -2.97395 D16 0.02402 0.00100 0.00876 -0.00024 0.00849 0.03252 D17 2.77095 0.00298 0.02572 0.03445 0.06017 2.83112 D18 0.06725 -0.00240 -0.04874 -0.00424 -0.05295 0.01430 D19 -0.48717 0.00210 0.02187 0.02712 0.04896 -0.43821 D20 3.09232 -0.00327 -0.05259 -0.01157 -0.06416 3.02816 D21 -0.07746 0.00017 -0.00567 0.03137 0.02566 -0.05180 D22 3.06930 0.00040 -0.00081 0.02274 0.02190 3.09120 D23 -3.06941 0.00002 -0.01329 0.02549 0.01216 -3.05725 D24 0.07735 0.00024 -0.00843 0.01685 0.00840 0.08575 D25 -2.87463 -0.00126 0.01310 -0.06744 -0.05426 -2.92889 D26 -1.09257 0.00142 -0.00331 -0.00170 -0.00487 -1.09744 D27 0.41995 0.00139 0.01193 -0.00798 0.00399 0.42393 D28 0.11322 -0.00082 0.02154 -0.06099 -0.03939 0.07383 D29 1.89528 0.00187 0.00513 0.00474 0.01000 1.90528 D30 -2.87539 0.00184 0.02037 -0.00153 0.01886 -2.85653 D31 0.04287 -0.00011 0.00826 -0.02565 -0.01737 0.02550 D32 -3.11293 -0.00003 0.00632 -0.01815 -0.01179 -3.12473 D33 -3.10412 -0.00035 0.00325 -0.01667 -0.01344 -3.11757 D34 0.02326 -0.00027 0.00131 -0.00917 -0.00787 0.01539 D35 0.69982 -0.00027 -0.01221 0.06580 0.05336 0.75318 D36 2.85636 0.00037 -0.01270 0.08305 0.07029 2.92665 D37 -1.44711 0.00020 -0.00435 0.05965 0.05564 -1.39147 D38 -1.73334 -0.00103 0.01905 -0.09493 -0.07587 -1.80922 Item Value Threshold Converged? Maximum Force 0.007434 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.228786 0.001800 NO RMS Displacement 0.037156 0.001200 NO Predicted change in Energy=-6.591507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978308 -0.946500 0.199017 2 6 0 -1.782012 -1.515470 -0.082145 3 6 0 -0.613389 -0.708086 -0.421003 4 6 0 -0.782434 0.738928 -0.461401 5 6 0 -2.083281 1.291417 -0.109202 6 6 0 -3.135548 0.493590 0.191270 7 1 0 1.454003 -0.809902 -1.057965 8 1 0 -3.854232 -1.547088 0.444398 9 1 0 -1.645491 -2.595733 -0.067676 10 6 0 0.624152 -1.285859 -0.548507 11 6 0 0.300981 1.556991 -0.667849 12 1 0 -2.170349 2.378014 -0.100185 13 1 0 -4.113883 0.897886 0.440163 14 1 0 0.254282 2.629887 -0.513856 15 16 0 1.529110 -0.262073 1.449865 16 8 0 0.919145 -0.950835 2.535621 17 8 0 1.362589 1.109169 0.966912 18 1 0 1.208138 1.235511 -1.171726 19 1 0 0.777204 -2.348987 -0.417655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354217 0.000000 3 C 2.456442 1.460264 0.000000 4 C 2.845818 2.495055 1.457414 0.000000 5 C 2.429886 2.823138 2.501162 1.456534 0.000000 6 C 1.448669 2.437854 2.860102 2.454244 1.354281 7 H 4.609126 3.452802 2.165687 2.785034 4.222330 8 H 1.090028 2.138304 3.457732 3.934753 3.391143 9 H 2.137170 1.088952 2.180203 3.466965 3.911946 10 C 3.694817 2.461674 1.371710 2.466948 3.763713 11 C 4.215763 3.757915 2.455113 1.373185 2.463193 12 H 3.434343 3.912843 3.471464 2.177932 1.090117 13 H 2.179322 3.396280 3.946418 3.454944 2.140097 14 H 4.873230 4.638626 3.450150 2.157141 2.723866 15 S 4.727565 3.857666 2.879128 3.161989 4.230057 16 O 4.544213 3.803651 3.339044 3.838334 4.586648 17 O 4.864033 4.228211 3.022121 2.603513 3.614589 18 H 4.915937 4.206671 2.767511 2.171067 3.459121 19 H 4.055999 2.712362 2.150888 3.459711 4.640050 6 7 8 9 10 6 C 0.000000 7 H 4.931902 0.000000 8 H 2.178290 5.565780 0.000000 9 H 3.439656 3.711701 2.498083 0.000000 10 C 4.224813 1.083853 4.594565 2.664253 0.000000 11 C 3.698464 2.661547 5.304545 4.625373 2.863648 12 H 2.137196 4.920983 4.305631 5.001469 4.629708 13 H 1.087448 6.013509 2.458726 4.307695 5.309914 14 H 4.068405 3.683413 5.936772 5.578110 3.933328 15 S 4.890206 2.568067 5.625175 4.222201 2.420862 16 O 4.901314 3.635904 5.245366 4.007518 3.116265 17 O 4.605843 2.791293 5.877410 4.883156 2.928813 18 H 4.612571 2.063275 5.998526 4.903117 2.662096 19 H 4.874491 1.799121 4.778743 2.460248 1.082029 11 12 13 14 15 11 C 0.000000 12 H 2.665294 0.000000 13 H 4.599254 2.502015 0.000000 14 H 1.084896 2.472530 4.794878 0.000000 15 S 3.049919 4.801949 5.848792 3.720862 0.000000 16 O 4.115038 5.251065 5.756743 4.750044 1.423136 17 O 2.000000 3.902604 5.505802 2.394494 1.463310 18 H 1.086359 3.723934 5.571004 1.812985 3.036202 19 H 3.942848 5.579731 5.933024 5.007183 2.899690 16 17 18 19 16 O 0.000000 17 O 2.626995 0.000000 18 H 4.313705 2.147927 0.000000 19 H 3.270599 3.770748 3.688218 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 2.570648 -1.105331 -0.278825 2 6 0 1.515802 -1.395146 0.519430 3 6 0 0.536093 -0.377502 0.889489 4 6 0 0.741076 0.972481 0.379995 5 6 0 1.871723 1.210674 -0.506793 6 6 0 2.753814 0.229304 -0.811594 7 1 0 -1.218854 -0.002446 2.101798 8 1 0 3.307841 -1.861059 -0.550088 9 1 0 1.358041 -2.396645 0.916829 10 6 0 -0.607354 -0.719071 1.565838 11 6 0 -0.200260 1.947016 0.603166 12 1 0 1.975261 2.217074 -0.912740 13 1 0 3.609034 0.402988 -1.460422 14 1 0 -0.181813 2.899708 0.084479 15 16 0 -2.083415 -0.275223 -0.300928 16 8 0 -1.869909 -1.346353 -1.213295 17 8 0 -1.740339 1.144577 -0.388926 18 1 0 -0.904357 1.922921 1.430114 19 1 0 -0.817772 -1.739321 1.858415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533967 0.7974900 0.6883247 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 340.7162033654 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.004734 -0.004036 0.010455 Ang= 1.39 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) = -0.462400026214E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 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 -0.000270530 0.000563021 -0.000113042 2 6 0.000112195 -0.000233347 0.000147416 3 6 0.000450507 0.000156647 0.000650242 4 6 -0.000679084 -0.001218260 0.000115051 5 6 0.000926429 0.000482732 0.000124365 6 6 -0.000204761 -0.000851564 0.000048834 7 1 -0.001296616 -0.000624454 -0.000105806 8 1 0.000213174 -0.000214963 -0.000053967 9 1 -0.000445430 -0.000198884 0.000071790 10 6 0.004526099 0.001107295 0.004323665 11 6 0.000828721 0.002792225 -0.000297972 12 1 -0.000562423 0.000061471 -0.000361232 13 1 0.000138723 0.000262602 -0.000038049 14 1 -0.000423610 -0.000408717 0.000273548 15 16 -0.003723697 0.003925405 -0.006283005 16 8 -0.000039763 0.000210624 -0.000372411 17 8 0.001604762 -0.006556543 0.002450210 18 1 -0.000369047 0.000001373 -0.000319985 19 1 -0.000785647 0.000743337 -0.000259654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006556543 RMS 0.001773660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006930471 RMS 0.001121327 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.81D-04 DEPred=-6.59D-04 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0777D-01 Trust test= 7.29D-01 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.01228 0.01307 0.01663 0.01776 Eigenvalues --- 0.02006 0.02083 0.02114 0.02116 0.02122 Eigenvalues --- 0.02135 0.03044 0.03820 0.03963 0.05089 Eigenvalues --- 0.11128 0.11352 0.13322 0.15729 0.15839 Eigenvalues --- 0.16000 0.16003 0.16005 0.16492 0.20388 Eigenvalues --- 0.21392 0.22002 0.22653 0.24551 0.25464 Eigenvalues --- 0.28802 0.32122 0.32570 0.32896 0.33119 Eigenvalues --- 0.34289 0.34882 0.34893 0.34994 0.35023 Eigenvalues --- 0.39898 0.41701 0.42411 0.43495 0.45804 Eigenvalues --- 0.46098 0.48568 0.54110 0.874561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77034924D-04 EMin= 4.46640973D-03 Quartic linear search produced a step of -0.19578. Iteration 1 RMS(Cart)= 0.02415789 RMS(Int)= 0.00033468 Iteration 2 RMS(Cart)= 0.00040648 RMS(Int)= 0.00008604 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008604 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 -0.00010 0.00019 -0.00180 -0.00162 2.55748 R2 2.73759 -0.00049 -0.00092 0.00072 -0.00019 2.73739 R3 2.05986 -0.00007 0.00013 -0.00036 -0.00023 2.05962 R4 2.75950 0.00059 -0.00051 0.00294 0.00242 2.76192 R5 2.05782 0.00014 -0.00007 0.00041 0.00034 2.05816 R6 2.75411 0.00149 0.00008 0.00439 0.00442 2.75854 R7 2.59216 0.00088 -0.00085 0.00126 0.00042 2.59258 R8 2.75245 -0.00010 -0.00047 0.00235 0.00187 2.75432 R9 2.59494 0.00122 0.00141 0.00453 0.00590 2.60084 R10 2.55922 0.00016 0.00046 -0.00144 -0.00098 2.55824 R11 2.06002 0.00010 -0.00010 0.00041 0.00031 2.06033 R12 2.05498 -0.00004 0.00005 -0.00010 -0.00006 2.05492 R13 2.04819 -0.00122 -0.00076 0.00035 -0.00041 2.04778 R14 4.57477 -0.00529 0.00000 0.00000 0.00000 4.57477 R15 2.04474 -0.00087 -0.00001 -0.00087 -0.00088 2.04386 R16 2.05016 -0.00035 -0.00010 0.00006 -0.00004 2.05011 R17 3.77945 0.00007 0.00000 0.00000 0.00000 3.77945 R18 2.05292 -0.00016 0.00012 0.00030 0.00042 2.05334 R19 2.68934 -0.00037 0.00065 -0.00269 -0.00204 2.68730 R20 2.76526 -0.00693 0.00169 -0.01407 -0.01238 2.75288 A1 2.10881 0.00016 -0.00009 -0.00070 -0.00079 2.10803 A2 2.12365 -0.00039 -0.00050 0.00076 0.00025 2.12390 A3 2.05071 0.00023 0.00058 -0.00004 0.00054 2.05125 A4 2.12097 0.00022 0.00020 0.00145 0.00164 2.12261 A5 2.12326 -0.00059 -0.00053 -0.00132 -0.00185 2.12141 A6 2.03895 0.00038 0.00033 -0.00014 0.00020 2.03915 A7 2.05168 -0.00058 -0.00005 -0.00021 -0.00024 2.05144 A8 2.10678 -0.00108 -0.00091 -0.00491 -0.00578 2.10100 A9 2.11796 0.00170 0.00118 0.00516 0.00627 2.12424 A10 2.06406 -0.00001 -0.00034 -0.00322 -0.00353 2.06053 A11 2.09919 0.00113 0.00206 0.00984 0.01176 2.11094 A12 2.11183 -0.00114 -0.00207 -0.00741 -0.00940 2.10243 A13 2.12249 0.00006 0.00019 0.00265 0.00283 2.12532 A14 2.03916 0.00042 0.00035 -0.00115 -0.00081 2.03835 A15 2.12154 -0.00048 -0.00054 -0.00150 -0.00204 2.11949 A16 2.09726 0.00017 -0.00015 0.00033 0.00018 2.09744 A17 2.05557 0.00022 0.00061 -0.00060 0.00001 2.05558 A18 2.13033 -0.00039 -0.00046 0.00029 -0.00018 2.13015 A19 2.15254 -0.00004 -0.00127 0.00061 -0.00032 2.15222 A20 2.12966 -0.00077 -0.00402 0.00344 -0.00023 2.12943 A21 1.96060 0.00054 -0.00138 0.00266 0.00163 1.96223 A22 2.13394 0.00026 -0.00121 -0.00575 -0.00686 2.12709 A23 1.73403 -0.00237 0.00026 -0.00260 -0.00254 1.73149 A24 2.15588 -0.00046 0.00063 0.00466 0.00535 2.16123 A25 1.69941 0.00095 -0.00773 0.01781 0.01028 1.70969 A26 1.97624 0.00029 0.00216 -0.00144 0.00081 1.97705 A27 1.44004 0.00119 -0.00164 -0.00119 -0.00283 1.43721 A28 2.28703 -0.00029 -0.00269 0.00248 -0.00021 2.28682 A29 2.14123 -0.00192 -0.00421 0.00456 0.00006 2.14129 D1 -0.01524 0.00003 -0.00137 0.00177 0.00039 -0.01485 D2 3.12767 0.00020 -0.00202 0.00683 0.00479 3.13246 D3 3.13284 -0.00007 -0.00032 -0.00120 -0.00151 3.13133 D4 -0.00743 0.00010 -0.00096 0.00386 0.00289 -0.00455 D5 0.00882 -0.00006 -0.00013 -0.00010 -0.00023 0.00859 D6 -3.12450 -0.00009 0.00092 -0.00245 -0.00153 -3.12603 D7 -3.13900 0.00004 -0.00115 0.00275 0.00160 -3.13740 D8 0.01086 0.00000 -0.00010 0.00040 0.00030 0.01116 D9 -0.01180 0.00006 -0.00035 0.00119 0.00083 -0.01098 D10 3.00677 0.00048 0.00184 0.00184 0.00363 3.01040 D11 3.12853 -0.00010 0.00026 -0.00364 -0.00338 3.12516 D12 -0.13608 0.00032 0.00246 -0.00299 -0.00057 -0.13665 D13 0.04378 -0.00012 0.00340 -0.00568 -0.00225 0.04153 D14 3.05026 -0.00035 0.00041 -0.01280 -0.01242 3.03784 D15 -2.97395 -0.00033 0.00133 -0.00558 -0.00419 -2.97814 D16 0.03252 -0.00056 -0.00166 -0.01270 -0.01435 0.01816 D17 2.83112 -0.00082 -0.01178 0.00638 -0.00542 2.82570 D18 0.01430 0.00018 0.01037 -0.02040 -0.00997 0.00433 D19 -0.43821 -0.00056 -0.00959 0.00664 -0.00301 -0.44122 D20 3.02816 0.00044 0.01256 -0.02014 -0.00756 3.02060 D21 -0.05180 0.00008 -0.00502 0.00747 0.00243 -0.04937 D22 3.09120 0.00026 -0.00429 0.01210 0.00780 3.09900 D23 -3.05725 0.00013 -0.00238 0.01325 0.01083 -3.04642 D24 0.08575 0.00031 -0.00165 0.01787 0.01621 0.10196 D25 -2.92889 0.00051 0.01062 0.00144 0.01217 -2.91673 D26 -1.09744 0.00011 0.00095 0.01958 0.02070 -1.07674 D27 0.42393 -0.00006 -0.00078 0.01706 0.01630 0.44023 D28 0.07383 0.00037 0.00771 -0.00550 0.00227 0.07610 D29 1.90528 -0.00003 -0.00196 0.01264 0.01080 1.91608 D30 -2.85653 -0.00020 -0.00369 0.01011 0.00640 -2.85012 D31 0.02550 0.00000 0.00340 -0.00454 -0.00114 0.02436 D32 -3.12473 0.00004 0.00231 -0.00209 0.00022 -3.12450 D33 -3.11757 -0.00018 0.00263 -0.00938 -0.00676 -3.12433 D34 0.01539 -0.00014 0.00154 -0.00693 -0.00540 0.00999 D35 0.75318 -0.00070 -0.01045 -0.04843 -0.05882 0.69435 D36 2.92665 -0.00079 -0.01376 -0.05002 -0.06374 2.86291 D37 -1.39147 -0.00049 -0.01089 -0.05316 -0.06408 -1.45555 D38 -1.80922 0.00039 0.01485 0.03989 0.05474 -1.75448 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.156574 0.001800 NO RMS Displacement 0.024076 0.001200 NO Predicted change in Energy=-1.690109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966980 -0.948836 0.210854 2 6 0 -1.772641 -1.517158 -0.075766 3 6 0 -0.604292 -0.710922 -0.423690 4 6 0 -0.772736 0.738468 -0.465870 5 6 0 -2.074466 1.288097 -0.108393 6 6 0 -3.124389 0.491113 0.200077 7 1 0 1.456318 -0.830241 -1.078780 8 1 0 -3.841414 -1.549301 0.461255 9 1 0 -1.638145 -2.597879 -0.063121 10 6 0 0.628317 -1.297882 -0.559167 11 6 0 0.305046 1.570758 -0.665617 12 1 0 -2.165618 2.374559 -0.107241 13 1 0 -4.101635 0.895957 0.452208 14 1 0 0.241421 2.640698 -0.497903 15 16 0 1.496659 -0.265025 1.450749 16 8 0 0.836289 -0.930711 2.519869 17 8 0 1.377846 1.099717 0.955253 18 1 0 1.215267 1.269661 -1.176989 19 1 0 0.775827 -2.360215 -0.419652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353361 0.000000 3 C 2.457955 1.461543 0.000000 4 C 2.849501 2.497967 1.459756 0.000000 5 C 2.429479 2.821634 2.501380 1.457526 0.000000 6 C 1.448567 2.436486 2.860921 2.456612 1.353764 7 H 4.608990 3.450228 2.165524 2.793777 4.230301 8 H 1.089905 2.137579 3.459041 3.938303 3.390787 9 H 2.135464 1.089131 2.181620 3.470209 3.910657 10 C 3.693362 2.458934 1.371933 2.473535 3.767694 11 C 4.221695 3.768280 2.468094 1.376307 2.460178 12 H 3.433412 3.911634 3.472474 2.178423 1.090279 13 H 2.179210 3.395010 3.947236 3.456767 2.139501 14 H 4.866305 4.639225 3.457470 2.155926 2.710088 15 S 4.682841 3.819215 2.850673 3.135376 4.194763 16 O 4.449352 3.726628 3.284528 3.780181 4.505926 17 O 4.860886 4.223341 3.018074 2.602902 3.617359 18 H 4.933460 4.231625 2.793021 2.177158 3.458986 19 H 4.049461 2.706233 2.150561 3.464394 4.640177 6 7 8 9 10 6 C 0.000000 7 H 4.936024 0.000000 8 H 2.178446 5.563697 0.000000 9 H 3.438032 3.705646 2.495772 0.000000 10 C 4.226081 1.083639 4.591619 2.659493 0.000000 11 C 3.698120 2.694611 5.310155 4.638591 2.888760 12 H 2.135663 4.932854 4.304435 5.000531 4.636500 13 H 1.087418 6.017851 2.459082 4.305954 5.311144 14 H 4.054204 3.723011 5.928374 5.582516 3.958011 15 S 4.846649 2.592222 5.578842 4.190585 2.420862 16 O 4.805205 3.653055 5.147956 3.946405 3.107818 17 O 4.605520 2.805029 5.873841 4.879089 2.933214 18 H 4.618990 2.115972 6.016678 4.933612 2.705271 19 H 4.870916 1.799539 4.769958 2.451705 1.081562 11 12 13 14 15 11 C 0.000000 12 H 2.657454 0.000000 13 H 4.596056 2.499482 0.000000 14 H 1.084872 2.453015 4.775874 0.000000 15 S 3.044510 4.775667 5.803952 3.717000 0.000000 16 O 4.084960 5.180537 5.656416 4.713362 1.422057 17 O 2.000000 3.912832 5.506296 2.403694 1.456761 18 H 1.086583 3.714235 5.573454 1.813637 3.056051 19 H 3.966697 5.582812 5.928949 5.029995 2.899624 16 17 18 19 16 O 0.000000 17 O 2.619914 0.000000 18 H 4.318799 2.145174 0.000000 19 H 3.269239 3.771462 3.733989 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 2.558020 -1.091653 -0.270044 2 6 0 1.505923 -1.383484 0.529651 3 6 0 0.520549 -0.369561 0.899930 4 6 0 0.717630 0.982490 0.386119 5 6 0 1.848948 1.220492 -0.501494 6 6 0 2.734566 0.242735 -0.805381 7 1 0 -1.229743 -0.013335 2.124297 8 1 0 3.298713 -1.844501 -0.539279 9 1 0 1.356464 -2.384425 0.932126 10 6 0 -0.615859 -0.723109 1.582412 11 6 0 -0.228145 1.961577 0.588898 12 1 0 1.953024 2.227726 -0.905669 13 1 0 3.588874 0.419379 -1.454560 14 1 0 -0.203017 2.902747 0.049903 15 16 0 -2.056869 -0.298117 -0.315862 16 8 0 -1.778700 -1.350922 -1.230449 17 8 0 -1.765233 1.127638 -0.381620 18 1 0 -0.935343 1.957937 1.413834 19 1 0 -0.817395 -1.746311 1.869145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6417290 0.8101179 0.6985273 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1855436507 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001092 0.003333 -0.004838 Ang= 0.68 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) = -0.475883722254E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9999 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 -0.000805917 0.000960752 0.000047011 2 6 0.001041441 -0.000161695 -0.000413328 3 6 -0.000060294 0.001542438 -0.000311003 4 6 0.001181510 -0.000851659 0.000533113 5 6 0.001434643 0.000633079 -0.000470640 6 6 -0.000530801 -0.001055350 0.000146039 7 1 -0.001133811 -0.000421753 0.000531224 8 1 0.000143206 -0.000216406 0.000015696 9 1 -0.000225009 -0.000115416 0.000181401 10 6 0.003767995 0.002941116 0.004517511 11 6 -0.001402333 -0.000702990 -0.000693050 12 1 -0.000453878 0.000057261 -0.000157737 13 1 0.000094858 0.000263221 -0.000021382 14 1 -0.000110884 -0.000397351 0.000215275 15 16 -0.001571022 -0.000387564 -0.005614620 16 8 -0.000347406 -0.000520384 0.000834467 17 8 0.000509325 -0.001716483 0.000974305 18 1 -0.000844969 -0.000367436 0.000111181 19 1 -0.000686652 0.000516618 -0.000425464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005614620 RMS 0.001335355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005183977 RMS 0.000790456 Search for a local minimum. Step number 9 out of a maximum of 97 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 5 6 7 8 9 DE= -1.35D-04 DEPred=-1.69D-04 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.4000D+00 3.9747D-01 Trust test= 7.98D-01 RLast= 1.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00508 0.01200 0.01414 0.01682 0.01830 Eigenvalues --- 0.02049 0.02098 0.02114 0.02118 0.02130 Eigenvalues --- 0.02144 0.03394 0.03684 0.04185 0.05162 Eigenvalues --- 0.11060 0.11642 0.12982 0.15745 0.15991 Eigenvalues --- 0.16000 0.16003 0.16116 0.16314 0.19200 Eigenvalues --- 0.21993 0.22421 0.22729 0.24480 0.25393 Eigenvalues --- 0.28650 0.31593 0.32590 0.32853 0.33004 Eigenvalues --- 0.34560 0.34868 0.34902 0.34994 0.35011 Eigenvalues --- 0.37655 0.41080 0.42945 0.43758 0.45822 Eigenvalues --- 0.46105 0.50003 0.60897 0.885831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.70094659D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84122 0.15878 Iteration 1 RMS(Cart)= 0.01004860 RMS(Int)= 0.00005743 Iteration 2 RMS(Cart)= 0.00007531 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55748 0.00075 0.00026 0.00110 0.00136 2.55884 R2 2.73739 -0.00040 0.00003 -0.00006 -0.00003 2.73736 R3 2.05962 0.00001 0.00004 -0.00010 -0.00006 2.05956 R4 2.76192 -0.00019 -0.00038 0.00097 0.00059 2.76250 R5 2.05816 0.00009 -0.00005 0.00033 0.00028 2.05844 R6 2.75854 -0.00239 -0.00070 -0.00188 -0.00257 2.75596 R7 2.59258 -0.00031 -0.00007 0.00272 0.00265 2.59523 R8 2.75432 -0.00051 -0.00030 -0.00070 -0.00100 2.75333 R9 2.60084 -0.00265 -0.00094 -0.00794 -0.00887 2.59197 R10 2.55824 0.00059 0.00016 0.00070 0.00086 2.55910 R11 2.06033 0.00009 -0.00005 0.00031 0.00026 2.06059 R12 2.05492 0.00001 0.00001 -0.00008 -0.00007 2.05485 R13 2.04778 -0.00130 0.00006 -0.00436 -0.00430 2.04348 R14 4.57477 -0.00518 0.00000 0.00000 0.00000 4.57477 R15 2.04386 -0.00066 0.00014 -0.00254 -0.00240 2.04146 R16 2.05011 -0.00035 0.00001 -0.00163 -0.00163 2.04848 R17 3.77945 0.00074 0.00000 0.00000 0.00000 3.77945 R18 2.05334 -0.00066 -0.00007 -0.00224 -0.00231 2.05104 R19 2.68730 0.00103 0.00032 0.00031 0.00063 2.68793 R20 2.75288 -0.00139 0.00197 -0.01123 -0.00927 2.74361 A1 2.10803 -0.00013 0.00012 0.00050 0.00062 2.10865 A2 2.12390 -0.00020 -0.00004 -0.00184 -0.00187 2.12203 A3 2.05125 0.00033 -0.00009 0.00135 0.00126 2.05251 A4 2.12261 -0.00020 -0.00026 -0.00030 -0.00056 2.12205 A5 2.12141 -0.00018 0.00029 -0.00201 -0.00171 2.11970 A6 2.03915 0.00039 -0.00003 0.00230 0.00226 2.04142 A7 2.05144 0.00010 0.00004 -0.00139 -0.00135 2.05009 A8 2.10100 0.00052 0.00092 0.00133 0.00224 2.10324 A9 2.12424 -0.00062 -0.00100 0.00082 -0.00018 2.12406 A10 2.06053 0.00082 0.00056 0.00305 0.00360 2.06413 A11 2.11094 -0.00125 -0.00187 -0.00317 -0.00505 2.10590 A12 2.10243 0.00045 0.00149 0.00138 0.00285 2.10528 A13 2.12532 -0.00038 -0.00045 -0.00158 -0.00203 2.12329 A14 2.03835 0.00059 0.00013 0.00335 0.00347 2.04182 A15 2.11949 -0.00021 0.00032 -0.00181 -0.00149 2.11800 A16 2.09744 -0.00021 -0.00003 0.00002 -0.00001 2.09743 A17 2.05558 0.00039 0.00000 0.00172 0.00172 2.05730 A18 2.13015 -0.00018 0.00003 -0.00173 -0.00170 2.12845 A19 2.15222 0.00001 0.00005 -0.00045 -0.00045 2.15177 A20 2.12943 -0.00064 0.00004 -0.00438 -0.00440 2.12503 A21 1.96223 0.00046 -0.00026 0.00019 -0.00012 1.96211 A22 2.12709 0.00007 0.00109 0.00294 0.00403 2.13111 A23 1.73149 0.00007 0.00040 -0.00166 -0.00123 1.73026 A24 2.16123 -0.00052 -0.00085 -0.00574 -0.00659 2.15464 A25 1.70969 0.00012 -0.00163 0.00184 0.00019 1.70988 A26 1.97705 0.00044 -0.00013 0.00208 0.00195 1.97900 A27 1.43721 -0.00016 0.00045 0.00313 0.00358 1.44078 A28 2.28682 0.00023 0.00003 0.00445 0.00448 2.29130 A29 2.14129 0.00025 -0.00001 0.00289 0.00291 2.14420 D1 -0.01485 -0.00001 -0.00006 0.00214 0.00208 -0.01276 D2 3.13246 -0.00008 -0.00076 0.00392 0.00315 3.13561 D3 3.13133 0.00002 0.00024 -0.00023 0.00002 3.13135 D4 -0.00455 -0.00005 -0.00046 0.00154 0.00109 -0.00346 D5 0.00859 0.00000 0.00004 -0.00204 -0.00200 0.00659 D6 -3.12603 -0.00003 0.00024 -0.00410 -0.00385 -3.12988 D7 -3.13740 -0.00004 -0.00025 0.00023 -0.00002 -3.13742 D8 0.01116 -0.00006 -0.00005 -0.00183 -0.00187 0.00929 D9 -0.01098 0.00001 -0.00013 0.00237 0.00223 -0.00875 D10 3.01040 -0.00007 -0.00058 0.00944 0.00886 3.01926 D11 3.12516 0.00008 0.00054 0.00067 0.00120 3.12635 D12 -0.13665 0.00000 0.00009 0.00774 0.00783 -0.12882 D13 0.04153 0.00002 0.00036 -0.00671 -0.00636 0.03517 D14 3.03784 0.00024 0.00197 0.00328 0.00524 3.04308 D15 -2.97814 0.00002 0.00066 -0.01391 -0.01325 -2.99139 D16 0.01816 0.00023 0.00228 -0.00392 -0.00165 0.01651 D17 2.82570 -0.00009 0.00086 -0.00809 -0.00723 2.81848 D18 0.00433 0.00047 0.00158 0.01034 0.01191 0.01625 D19 -0.44122 -0.00012 0.00048 -0.00087 -0.00038 -0.44160 D20 3.02060 0.00044 0.00120 0.01756 0.01876 3.03936 D21 -0.04937 -0.00003 -0.00039 0.00709 0.00672 -0.04266 D22 3.09900 0.00013 -0.00124 0.01368 0.01247 3.11147 D23 -3.04642 -0.00010 -0.00172 -0.00245 -0.00420 -3.05061 D24 0.10196 0.00006 -0.00257 0.00414 0.00155 0.10351 D25 -2.91673 0.00009 -0.00193 -0.00267 -0.00461 -2.92133 D26 -1.07674 0.00031 -0.00329 -0.00056 -0.00386 -1.08061 D27 0.44023 0.00010 -0.00259 0.00139 -0.00119 0.43904 D28 0.07610 0.00033 -0.00036 0.00768 0.00731 0.08341 D29 1.91608 0.00055 -0.00172 0.00979 0.00805 1.92414 D30 -2.85012 0.00035 -0.00102 0.01175 0.01073 -2.83940 D31 0.02436 0.00000 0.00018 -0.00278 -0.00259 0.02177 D32 -3.12450 0.00003 -0.00004 -0.00062 -0.00065 -3.12516 D33 -3.12433 -0.00016 0.00107 -0.00965 -0.00858 -3.13290 D34 0.00999 -0.00014 0.00086 -0.00750 -0.00663 0.00336 D35 0.69435 -0.00016 0.00934 0.00798 0.01732 0.71167 D36 2.86291 -0.00003 0.01012 0.01114 0.02126 2.88417 D37 -1.45555 0.00039 0.01017 0.01338 0.02356 -1.43199 D38 -1.75448 -0.00025 -0.00869 -0.00182 -0.01051 -1.76499 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.047321 0.001800 NO RMS Displacement 0.010041 0.001200 NO Predicted change in Energy=-5.776967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968015 -0.946566 0.211298 2 6 0 -1.771681 -1.514843 -0.070436 3 6 0 -0.602890 -0.707535 -0.415684 4 6 0 -0.773984 0.740190 -0.457304 5 6 0 -2.077579 1.291154 -0.111010 6 6 0 -3.127867 0.493049 0.195308 7 1 0 1.453955 -0.824230 -1.079989 8 1 0 -3.841751 -1.548899 0.459490 9 1 0 -1.638516 -2.595855 -0.056029 10 6 0 0.631481 -1.292675 -0.557073 11 6 0 0.302139 1.566114 -0.660096 12 1 0 -2.174252 2.377233 -0.120950 13 1 0 -4.106713 0.898623 0.439782 14 1 0 0.245401 2.636487 -0.498348 15 16 0 1.506318 -0.263545 1.451938 16 8 0 0.861331 -0.943516 2.521902 17 8 0 1.372879 1.096854 0.962652 18 1 0 1.206565 1.255274 -1.173325 19 1 0 0.773854 -2.356454 -0.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354078 0.000000 3 C 2.458467 1.461853 0.000000 4 C 2.847095 2.496045 1.458394 0.000000 5 C 2.429846 2.822913 2.502457 1.456997 0.000000 6 C 1.448551 2.437517 2.861856 2.455147 1.354218 7 H 4.608276 3.449764 2.164608 2.792643 4.229125 8 H 1.089871 2.137095 3.458909 3.935942 3.391707 9 H 2.135225 1.089279 2.183490 3.469529 3.912114 10 C 3.696830 2.461983 1.373336 2.473424 3.770165 11 C 4.215068 3.760415 2.459328 1.371611 2.457673 12 H 3.433379 3.913166 3.474455 2.180320 1.090419 13 H 2.180267 3.396692 3.948208 3.454989 2.138887 14 H 4.864968 4.635220 3.450929 2.153317 2.712229 15 S 4.693119 3.824741 2.851999 3.138863 4.207637 16 O 4.472448 3.738901 3.290751 3.792728 4.534663 17 O 4.856281 4.216218 3.009866 2.598558 3.618863 18 H 4.918577 4.214244 2.775025 2.168080 3.451869 19 H 4.050413 2.705600 2.148184 3.462015 4.641128 6 7 8 9 10 6 C 0.000000 7 H 4.935048 0.000000 8 H 2.179214 5.562342 0.000000 9 H 3.438410 3.708171 2.493216 0.000000 10 C 4.229371 1.081363 4.594438 2.664997 0.000000 11 C 3.694337 2.686398 5.303641 4.631741 2.879541 12 H 2.135310 4.932850 4.304878 5.002283 4.640104 13 H 1.087381 6.016557 2.461901 4.306879 5.314696 14 H 4.056405 3.711532 5.927877 5.578727 3.948522 15 S 4.860784 2.593793 5.589180 4.195666 2.420862 16 O 4.836368 3.652267 5.170978 3.952871 3.107223 17 O 4.605444 2.805266 5.869034 4.872609 2.927300 18 H 4.608844 2.096246 6.001247 4.916709 2.683753 19 H 4.872288 1.796520 4.770155 2.453517 1.080292 11 12 13 14 15 11 C 0.000000 12 H 2.661035 0.000000 13 H 4.592739 2.497021 0.000000 14 H 1.084012 2.462593 4.779242 0.000000 15 S 3.042759 4.795235 5.820757 3.715335 0.000000 16 O 4.090971 5.217931 5.692992 4.724162 1.422390 17 O 2.000000 3.923736 5.508051 2.403373 1.451858 18 H 1.085363 3.714325 5.564192 1.813059 3.047731 19 H 3.957291 5.585442 5.931193 5.021241 2.910968 16 17 18 19 16 O 0.000000 17 O 2.618407 0.000000 18 H 4.313765 2.148292 0.000000 19 H 3.277456 3.772924 3.711919 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 2.557344 -1.100457 -0.272640 2 6 0 1.500752 -1.389874 0.523211 3 6 0 0.518811 -0.371817 0.892489 4 6 0 0.724106 0.977922 0.379683 5 6 0 1.861552 1.216607 -0.499001 6 6 0 2.743681 0.234872 -0.802239 7 1 0 -1.222938 -0.004386 2.124087 8 1 0 3.294565 -1.857226 -0.540270 9 1 0 1.347619 -2.391669 0.922568 10 6 0 -0.618720 -0.717312 1.580025 11 6 0 -0.214790 1.955777 0.588467 12 1 0 1.978774 2.226390 -0.893475 13 1 0 3.602536 0.411464 -1.445343 14 1 0 -0.190227 2.900734 0.057869 15 16 0 -2.064340 -0.285750 -0.313255 16 8 0 -1.806331 -1.350305 -1.220641 17 8 0 -1.754514 1.130821 -0.385545 18 1 0 -0.915860 1.944951 1.416956 19 1 0 -0.814689 -1.736682 1.879210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6482377 0.8073144 0.6959464 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1765472612 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000051 -0.000604 0.002433 Ang= 0.29 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) = -0.478061642121E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9999 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 -0.000119548 0.000637229 -0.000084634 2 6 0.000694175 0.000167736 -0.000160738 3 6 0.000321313 -0.000625480 -0.000411270 4 6 -0.002318241 -0.002478300 0.000641971 5 6 0.000284820 0.000173249 -0.000140892 6 6 -0.000181962 -0.000771141 0.000066610 7 1 -0.000133594 0.000151151 0.000341903 8 1 0.000063784 -0.000097304 0.000042896 9 1 -0.000033166 0.000045952 0.000181721 10 6 0.000804558 0.002942573 0.004063051 11 6 0.001635877 0.002505377 -0.001740555 12 1 -0.000093001 -0.000064382 0.000057308 13 1 0.000013719 0.000090093 -0.000014108 14 1 -0.000085102 0.000113044 0.000319529 15 16 -0.001702232 -0.004043533 -0.003953220 16 8 -0.000081454 -0.000294460 0.000448116 17 8 0.000750151 0.001679585 0.000073991 18 1 0.000390472 -0.000075281 -0.000062768 19 1 -0.000210569 -0.000056108 0.000331089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063051 RMS 0.001265948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004943394 RMS 0.000764860 Search for a local minimum. Step number 10 out of a maximum of 97 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 5 6 7 8 9 10 DE= -2.18D-05 DEPred=-5.78D-05 R= 3.77D-01 Trust test= 3.77D-01 RLast= 5.87D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00544 0.01183 0.01305 0.01575 0.01825 Eigenvalues --- 0.02048 0.02099 0.02114 0.02118 0.02130 Eigenvalues --- 0.02175 0.03436 0.03680 0.04718 0.05137 Eigenvalues --- 0.10907 0.11577 0.13014 0.15086 0.15889 Eigenvalues --- 0.16000 0.16002 0.16005 0.16386 0.20558 Eigenvalues --- 0.21993 0.22431 0.22758 0.24543 0.25655 Eigenvalues --- 0.30356 0.32578 0.32740 0.32976 0.34014 Eigenvalues --- 0.34814 0.34900 0.34960 0.34995 0.35099 Eigenvalues --- 0.40841 0.41995 0.43743 0.45701 0.46031 Eigenvalues --- 0.47250 0.55934 0.64706 0.884231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.50049050D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60910 0.37477 0.01613 Iteration 1 RMS(Cart)= 0.00609353 RMS(Int)= 0.00003803 Iteration 2 RMS(Cart)= 0.00004963 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 0.00000 -0.00050 0.00106 0.00055 2.55939 R2 2.73736 -0.00051 0.00001 -0.00152 -0.00150 2.73586 R3 2.05956 0.00001 0.00003 -0.00002 0.00001 2.05957 R4 2.76250 -0.00067 -0.00027 -0.00090 -0.00117 2.76133 R5 2.05844 -0.00005 -0.00011 0.00013 0.00001 2.05845 R6 2.75596 -0.00058 0.00093 -0.00259 -0.00166 2.75431 R7 2.59523 -0.00166 -0.00104 -0.00031 -0.00135 2.59388 R8 2.75333 0.00000 0.00036 -0.00092 -0.00056 2.75277 R9 2.59197 0.00343 0.00337 0.00341 0.00678 2.59875 R10 2.55910 0.00029 -0.00032 0.00128 0.00096 2.56006 R11 2.06059 -0.00006 -0.00011 0.00011 0.00000 2.06059 R12 2.05485 0.00002 0.00003 0.00003 0.00006 2.05491 R13 2.04348 -0.00020 0.00169 -0.00217 -0.00048 2.04300 R14 4.57477 -0.00494 0.00000 0.00000 0.00000 4.57477 R15 2.04146 0.00007 0.00095 -0.00082 0.00013 2.04159 R16 2.04848 0.00016 0.00064 -0.00016 0.00048 2.04896 R17 3.77945 0.00108 0.00000 0.00000 0.00000 3.77945 R18 2.05104 0.00038 0.00089 -0.00026 0.00063 2.05167 R19 2.68793 0.00051 -0.00021 0.00097 0.00076 2.68869 R20 2.74361 0.00230 0.00382 0.00096 0.00478 2.74839 A1 2.10865 -0.00002 -0.00023 -0.00016 -0.00039 2.10826 A2 2.12203 -0.00010 0.00073 -0.00140 -0.00068 2.12135 A3 2.05251 0.00013 -0.00050 0.00156 0.00106 2.05357 A4 2.12205 -0.00005 0.00019 -0.00011 0.00008 2.12213 A5 2.11970 -0.00005 0.00070 -0.00163 -0.00093 2.11877 A6 2.04142 0.00010 -0.00089 0.00175 0.00086 2.04228 A7 2.05009 0.00037 0.00053 0.00024 0.00077 2.05086 A8 2.10324 -0.00002 -0.00078 -0.00059 -0.00136 2.10188 A9 2.12406 -0.00039 -0.00003 0.00015 0.00011 2.12416 A10 2.06413 -0.00021 -0.00135 0.00081 -0.00054 2.06359 A11 2.10590 -0.00010 0.00178 0.00115 0.00293 2.10883 A12 2.10528 0.00030 -0.00096 -0.00115 -0.00209 2.10319 A13 2.12329 -0.00006 0.00075 -0.00042 0.00033 2.12362 A14 2.04182 0.00014 -0.00134 0.00224 0.00090 2.04272 A15 2.11800 -0.00009 0.00061 -0.00186 -0.00124 2.11676 A16 2.09743 -0.00004 0.00000 -0.00019 -0.00019 2.09724 A17 2.05730 0.00011 -0.00067 0.00160 0.00093 2.05823 A18 2.12845 -0.00007 0.00067 -0.00141 -0.00074 2.12771 A19 2.15177 0.00004 0.00018 -0.00020 0.00000 2.15177 A20 2.12503 -0.00026 0.00172 -0.00292 -0.00118 2.12385 A21 1.96211 0.00032 0.00002 0.00255 0.00258 1.96470 A22 2.13111 -0.00012 -0.00146 -0.00183 -0.00329 2.12782 A23 1.73026 -0.00026 0.00052 0.00334 0.00383 1.73409 A24 2.15464 0.00012 0.00249 -0.00164 0.00085 2.15549 A25 1.70988 0.00044 -0.00024 -0.00049 -0.00070 1.70917 A26 1.97900 0.00006 -0.00077 0.00256 0.00179 1.98079 A27 1.44078 -0.00041 -0.00135 0.00162 0.00026 1.44104 A28 2.29130 0.00029 -0.00175 -0.00075 -0.00250 2.28880 A29 2.14420 -0.00059 -0.00114 0.00291 0.00174 2.14593 D1 -0.01276 -0.00009 -0.00082 -0.00019 -0.00101 -0.01378 D2 3.13561 -0.00022 -0.00131 -0.00146 -0.00276 3.13285 D3 3.13135 0.00003 0.00002 0.00049 0.00050 3.13185 D4 -0.00346 -0.00009 -0.00047 -0.00078 -0.00125 -0.00471 D5 0.00659 0.00002 0.00079 -0.00181 -0.00102 0.00557 D6 -3.12988 0.00007 0.00153 -0.00169 -0.00016 -3.13004 D7 -3.13742 -0.00010 -0.00002 -0.00246 -0.00248 -3.13991 D8 0.00929 -0.00006 0.00073 -0.00234 -0.00162 0.00767 D9 -0.00875 0.00006 -0.00089 0.00406 0.00318 -0.00557 D10 3.01926 -0.00031 -0.00352 0.00208 -0.00145 3.01782 D11 3.12635 0.00018 -0.00041 0.00526 0.00485 3.13120 D12 -0.12882 -0.00019 -0.00305 0.00327 0.00022 -0.12860 D13 0.03517 0.00004 0.00252 -0.00588 -0.00335 0.03182 D14 3.04308 -0.00003 -0.00185 0.00088 -0.00096 3.04212 D15 -2.99139 0.00039 0.00525 -0.00382 0.00144 -2.98996 D16 0.01651 0.00032 0.00088 0.00294 0.00383 0.02034 D17 2.81848 0.00040 0.00291 0.00325 0.00616 2.82464 D18 0.01625 -0.00003 -0.00450 0.00495 0.00046 0.01670 D19 -0.44160 0.00006 0.00020 0.00118 0.00138 -0.44022 D20 3.03936 -0.00037 -0.00721 0.00288 -0.00433 3.03503 D21 -0.04266 -0.00010 -0.00266 0.00417 0.00150 -0.04116 D22 3.11147 -0.00006 -0.00500 0.00791 0.00290 3.11437 D23 -3.05061 0.00000 0.00147 -0.00277 -0.00128 -3.05190 D24 0.10351 0.00004 -0.00087 0.00097 0.00011 0.10362 D25 -2.92133 0.00046 0.00160 0.00419 0.00581 -2.91553 D26 -1.08061 0.00077 0.00118 0.00528 0.00647 -1.07413 D27 0.43904 0.00012 0.00020 0.00920 0.00941 0.44845 D28 0.08341 0.00035 -0.00289 0.01127 0.00838 0.09180 D29 1.92414 0.00067 -0.00332 0.01236 0.00905 1.93319 D30 -2.83940 0.00002 -0.00430 0.01628 0.01198 -2.82741 D31 0.02177 0.00008 0.00103 -0.00029 0.00074 0.02251 D32 -3.12516 0.00003 0.00025 -0.00041 -0.00015 -3.12531 D33 -3.13290 0.00004 0.00346 -0.00416 -0.00069 -3.13360 D34 0.00336 -0.00001 0.00268 -0.00427 -0.00159 0.00177 D35 0.71167 0.00006 -0.00582 -0.01401 -0.01983 0.69184 D36 2.88417 -0.00002 -0.00728 -0.01515 -0.02242 2.86175 D37 -1.43199 -0.00004 -0.00818 -0.01235 -0.02053 -1.45252 D38 -1.76499 -0.00027 0.00323 0.00458 0.00780 -1.75719 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.027736 0.001800 NO RMS Displacement 0.006101 0.001200 NO Predicted change in Energy=-3.143121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969662 -0.947381 0.208947 2 6 0 -1.772869 -1.515515 -0.072536 3 6 0 -0.604708 -0.708410 -0.417760 4 6 0 -0.773910 0.738743 -0.456154 5 6 0 -2.077459 1.289585 -0.110737 6 6 0 -3.128994 0.491499 0.193589 7 1 0 1.453614 -0.825265 -1.074591 8 1 0 -3.842738 -1.550491 0.457597 9 1 0 -1.639957 -2.596534 -0.055954 10 6 0 0.628728 -1.294434 -0.556673 11 6 0 0.303510 1.569119 -0.658172 12 1 0 -2.175083 2.375581 -0.120497 13 1 0 -4.107569 0.898180 0.437450 14 1 0 0.243206 2.638175 -0.487544 15 16 0 1.510486 -0.268104 1.450744 16 8 0 0.862375 -0.933120 2.528727 17 8 0 1.387557 1.093198 0.953766 18 1 0 1.205316 1.264407 -1.180316 19 1 0 0.768833 -2.358372 -0.431810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354371 0.000000 3 C 2.458227 1.461233 0.000000 4 C 2.847227 2.495348 1.457516 0.000000 5 C 2.429452 2.821847 2.501048 1.456702 0.000000 6 C 1.447756 2.436801 2.861040 2.455548 1.354725 7 H 4.607358 3.448297 2.163740 2.791138 4.227302 8 H 1.089877 2.136966 3.458351 3.936145 3.391938 9 H 2.134946 1.089286 2.183497 3.469045 3.911052 10 C 3.695272 2.459865 1.372620 2.472106 3.768218 11 C 4.218806 3.764212 2.463695 1.375198 2.459032 12 H 3.432486 3.912122 3.473534 2.180640 1.090419 13 H 2.180170 3.396591 3.947474 3.455030 2.138937 14 H 4.864548 4.635724 3.453036 2.154844 2.710381 15 S 4.698425 3.828425 2.856435 3.141411 4.211647 16 O 4.479519 3.748369 3.299184 3.792370 4.533190 17 O 4.868683 4.224568 3.015956 2.604890 3.630161 18 H 4.924682 4.221935 2.783825 2.172111 3.452716 19 H 4.046951 2.701802 2.146901 3.460169 4.638109 6 7 8 9 10 6 C 0.000000 7 H 4.933806 0.000000 8 H 2.179187 5.561016 0.000000 9 H 3.437361 3.707452 2.492025 0.000000 10 C 4.227638 1.081108 4.592203 2.663291 0.000000 11 C 3.697140 2.688721 5.307380 4.635990 2.883749 12 H 2.135031 4.931851 4.304568 5.001245 4.639032 13 H 1.087413 6.015255 2.463032 4.306458 5.313036 14 H 4.055107 3.715525 5.927323 5.579853 3.952065 15 S 4.866437 2.586693 5.593556 4.197263 2.420862 16 O 4.838743 3.653094 5.177724 3.963482 3.115258 17 O 4.619430 2.792687 5.881434 4.878473 2.925412 18 H 4.612076 2.107026 6.007434 4.926118 2.696118 19 H 4.868874 1.797918 4.765533 2.449543 1.080363 11 12 13 14 15 11 C 0.000000 12 H 2.661371 0.000000 13 H 4.594363 2.495701 0.000000 14 H 1.084265 2.460041 4.776238 0.000000 15 S 3.046261 4.800133 5.826622 3.716102 0.000000 16 O 4.090214 5.214598 5.694510 4.715443 1.422793 17 O 2.000000 3.935854 5.522773 2.402887 1.454387 18 H 1.085697 3.712818 5.565792 1.814615 3.060098 19 H 3.961433 5.583356 5.927903 5.024427 2.909172 16 17 18 19 16 O 0.000000 17 O 2.619595 0.000000 18 H 4.324781 2.148681 0.000000 19 H 3.287077 3.770408 3.724957 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 2.562256 -1.097646 -0.271204 2 6 0 1.505644 -1.387424 0.524988 3 6 0 0.523082 -0.370477 0.893216 4 6 0 0.723785 0.977635 0.376817 5 6 0 1.861021 1.216978 -0.501471 6 6 0 2.746136 0.236524 -0.802406 7 1 0 -1.222693 -0.006285 2.118533 8 1 0 3.299589 -1.854573 -0.538100 9 1 0 1.353375 -2.389725 0.923423 10 6 0 -0.613821 -0.718406 1.579133 11 6 0 -0.217683 1.958631 0.582864 12 1 0 1.977763 2.226230 -0.897442 13 1 0 3.604623 0.414773 -1.445596 14 1 0 -0.193844 2.898498 0.042760 15 16 0 -2.066399 -0.291884 -0.309960 16 8 0 -1.806503 -1.346038 -1.229500 17 8 0 -1.765857 1.129661 -0.374196 18 1 0 -0.913173 1.956104 1.416545 19 1 0 -0.806907 -1.738734 1.877181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6485084 0.8052493 0.6945342 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0451549614 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000360 -0.000696 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480968091921E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9999 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 0.000050746 0.000240799 -0.000020536 2 6 0.000104081 0.000028080 -0.000071544 3 6 0.000106496 0.000014799 -0.000002638 4 6 -0.000002097 -0.000128193 0.000031184 5 6 0.000128175 0.000081449 -0.000029532 6 6 0.000022969 -0.000225389 0.000002591 7 1 -0.000084776 0.000006704 -0.000020149 8 1 0.000021062 -0.000057057 0.000023424 9 1 -0.000007623 0.000041519 0.000069403 10 6 0.001944982 0.002634091 0.004496232 11 6 -0.000555942 0.000202237 -0.000965837 12 1 -0.000013762 -0.000057939 0.000093418 13 1 0.000006596 0.000051569 -0.000051236 14 1 0.000001233 -0.000089111 0.000220063 15 16 -0.001975494 -0.002535939 -0.004480840 16 8 -0.000019393 -0.000146060 0.000039492 17 8 0.000282580 0.000195291 0.000258885 18 1 0.000067950 -0.000197100 0.000292336 19 1 -0.000077784 -0.000059748 0.000115284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496232 RMS 0.001053535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005359443 RMS 0.000598609 Search for a local minimum. Step number 11 out of a maximum of 97 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 5 6 7 8 9 10 11 DE= -2.91D-05 DEPred=-3.14D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.4000D+00 1.3904D-01 Trust test= 9.25D-01 RLast= 4.63D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00698 0.01259 0.01319 0.01598 0.01846 Eigenvalues --- 0.01991 0.02100 0.02114 0.02118 0.02131 Eigenvalues --- 0.02214 0.03607 0.04095 0.04931 0.05195 Eigenvalues --- 0.10812 0.11324 0.13009 0.14420 0.15885 Eigenvalues --- 0.16000 0.16003 0.16007 0.16391 0.20634 Eigenvalues --- 0.21995 0.22348 0.22802 0.24524 0.25652 Eigenvalues --- 0.30769 0.32580 0.32841 0.33033 0.34252 Eigenvalues --- 0.34559 0.34890 0.34911 0.34995 0.35022 Eigenvalues --- 0.40969 0.41861 0.43748 0.45380 0.46112 Eigenvalues --- 0.46958 0.51084 0.65379 0.880541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.30096402D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87450 0.06214 0.02642 0.03694 Iteration 1 RMS(Cart)= 0.00314137 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55939 -0.00003 -0.00010 -0.00009 -0.00018 2.55921 R2 2.73586 -0.00014 0.00020 -0.00049 -0.00029 2.73557 R3 2.05957 0.00002 0.00001 0.00005 0.00007 2.05963 R4 2.76133 -0.00019 0.00002 -0.00022 -0.00020 2.76113 R5 2.05845 -0.00004 -0.00003 -0.00005 -0.00009 2.05836 R6 2.75431 -0.00042 0.00021 -0.00072 -0.00051 2.75380 R7 2.59388 -0.00030 -0.00001 -0.00151 -0.00153 2.59235 R8 2.75277 -0.00014 0.00006 -0.00012 -0.00005 2.75272 R9 2.59875 -0.00035 -0.00051 0.00031 -0.00019 2.59856 R10 2.56006 -0.00002 -0.00014 0.00005 -0.00008 2.55998 R11 2.06059 -0.00006 -0.00003 -0.00011 -0.00014 2.06045 R12 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R13 2.04300 -0.00005 0.00035 -0.00111 -0.00076 2.04224 R14 4.57477 -0.00536 0.00000 0.00000 0.00000 4.57477 R15 2.04159 0.00006 0.00017 -0.00025 -0.00008 2.04151 R16 2.04896 -0.00005 0.00004 -0.00032 -0.00028 2.04868 R17 3.77945 0.00039 0.00000 0.00000 0.00000 3.77945 R18 2.05167 -0.00003 0.00005 -0.00023 -0.00017 2.05150 R19 2.68869 0.00011 -0.00006 0.00026 0.00020 2.68889 R20 2.74839 0.00038 0.00044 -0.00084 -0.00040 2.74799 A1 2.10826 0.00002 0.00004 0.00016 0.00020 2.10845 A2 2.12135 -0.00007 0.00019 -0.00085 -0.00065 2.12070 A3 2.05357 0.00005 -0.00023 0.00069 0.00045 2.05403 A4 2.12213 -0.00006 -0.00004 -0.00009 -0.00012 2.12201 A5 2.11877 0.00001 0.00029 -0.00059 -0.00029 2.11847 A6 2.04228 0.00005 -0.00026 0.00068 0.00042 2.04270 A7 2.05086 0.00003 0.00000 -0.00007 -0.00007 2.05078 A8 2.10188 0.00017 0.00024 -0.00006 0.00018 2.10206 A9 2.12416 -0.00021 -0.00023 -0.00006 -0.00029 2.12387 A10 2.06359 0.00014 -0.00003 0.00037 0.00034 2.06393 A11 2.10883 -0.00040 -0.00048 -0.00021 -0.00069 2.10814 A12 2.10319 0.00025 0.00043 -0.00027 0.00016 2.10335 A13 2.12362 -0.00011 -0.00002 -0.00030 -0.00032 2.12330 A14 2.04272 0.00010 -0.00030 0.00099 0.00069 2.04341 A15 2.11676 0.00001 0.00033 -0.00069 -0.00036 2.11640 A16 2.09724 -0.00002 0.00002 -0.00004 -0.00002 2.09722 A17 2.05823 0.00007 -0.00023 0.00078 0.00055 2.05878 A18 2.12771 -0.00005 0.00021 -0.00074 -0.00054 2.12717 A19 2.15177 -0.00001 0.00004 0.00024 0.00029 2.15205 A20 2.12385 -0.00010 0.00044 -0.00156 -0.00112 2.12273 A21 1.96470 0.00011 -0.00038 0.00141 0.00104 1.96573 A22 2.12782 -0.00001 0.00041 -0.00037 0.00004 2.12786 A23 1.73409 -0.00046 -0.00031 -0.00025 -0.00055 1.73355 A24 2.15549 -0.00001 0.00011 -0.00059 -0.00049 2.15500 A25 1.70917 0.00026 -0.00030 -0.00284 -0.00315 1.70602 A26 1.98079 0.00011 -0.00038 0.00212 0.00174 1.98253 A27 1.44104 -0.00016 -0.00015 -0.00241 -0.00256 1.43848 A28 2.28880 0.00028 0.00004 0.00129 0.00133 2.29013 A29 2.14593 -0.00054 -0.00040 0.00072 0.00033 2.14626 D1 -0.01378 -0.00004 -0.00002 -0.00095 -0.00097 -0.01475 D2 3.13285 -0.00007 -0.00003 -0.00168 -0.00171 3.13114 D3 3.13185 0.00001 -0.00001 -0.00016 -0.00017 3.13168 D4 -0.00471 -0.00003 -0.00002 -0.00089 -0.00091 -0.00562 D5 0.00557 -0.00001 0.00026 -0.00155 -0.00129 0.00428 D6 -3.13004 0.00002 0.00032 -0.00055 -0.00023 -3.13027 D7 -3.13991 -0.00005 0.00025 -0.00232 -0.00206 3.14122 D8 0.00767 -0.00002 0.00031 -0.00131 -0.00100 0.00667 D9 -0.00557 0.00003 -0.00057 0.00301 0.00243 -0.00313 D10 3.01782 -0.00008 -0.00051 0.00118 0.00067 3.01849 D11 3.13120 0.00006 -0.00056 0.00370 0.00314 3.13434 D12 -0.12860 -0.00005 -0.00050 0.00188 0.00138 -0.12722 D13 0.03182 0.00003 0.00091 -0.00263 -0.00172 0.03010 D14 3.04212 -0.00007 0.00025 -0.00361 -0.00336 3.03876 D15 -2.98996 0.00011 0.00081 -0.00078 0.00003 -2.98993 D16 0.02034 0.00001 0.00015 -0.00176 -0.00161 0.01873 D17 2.82464 0.00000 -0.00012 -0.00229 -0.00240 2.82223 D18 0.01670 -0.00002 -0.00044 -0.00291 -0.00336 0.01335 D19 -0.44022 -0.00009 -0.00004 -0.00419 -0.00422 -0.44444 D20 3.03503 -0.00011 -0.00037 -0.00481 -0.00518 3.02985 D21 -0.04116 -0.00008 -0.00070 0.00028 -0.00042 -0.04158 D22 3.11437 -0.00009 -0.00144 0.00028 -0.00116 3.11321 D23 -3.05190 0.00008 0.00003 0.00125 0.00128 -3.05062 D24 0.10362 0.00006 -0.00071 0.00126 0.00054 0.10417 D25 -2.91553 0.00035 -0.00089 0.00437 0.00348 -2.91205 D26 -1.07413 0.00035 -0.00133 0.00059 -0.00075 -1.07488 D27 0.44845 -0.00015 -0.00171 -0.00256 -0.00427 0.44418 D28 0.09180 0.00024 -0.00160 0.00342 0.00181 0.09361 D29 1.93319 0.00024 -0.00205 -0.00036 -0.00241 1.93078 D30 -2.82741 -0.00027 -0.00242 -0.00351 -0.00593 -2.83334 D31 0.02251 0.00006 0.00011 0.00185 0.00196 0.02447 D32 -3.12531 0.00003 0.00005 0.00081 0.00086 -3.12445 D33 -3.13360 0.00008 0.00088 0.00186 0.00274 -3.13086 D34 0.00177 0.00005 0.00082 0.00082 0.00164 0.00340 D35 0.69184 0.00012 0.00356 0.00303 0.00659 0.69843 D36 2.86175 0.00006 0.00382 0.00174 0.00556 2.86730 D37 -1.45252 0.00013 0.00345 0.00389 0.00734 -1.44518 D38 -1.75719 0.00007 -0.00234 -0.00052 -0.00285 -1.76004 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.012848 0.001800 NO RMS Displacement 0.003141 0.001200 NO Predicted change in Energy=-4.545807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969051 -0.946868 0.209425 2 6 0 -1.772085 -1.514843 -0.071173 3 6 0 -0.604860 -0.707716 -0.419064 4 6 0 -0.774578 0.739089 -0.458022 5 6 0 -2.078081 1.290032 -0.112706 6 6 0 -3.129378 0.491716 0.191636 7 1 0 1.451453 -0.825148 -1.079078 8 1 0 -3.841246 -1.550568 0.459884 9 1 0 -1.638535 -2.595678 -0.051093 10 6 0 0.628218 -1.292630 -0.557856 11 6 0 0.303284 1.569055 -0.658684 12 1 0 -2.176171 2.375918 -0.121716 13 1 0 -4.108057 0.898670 0.434626 14 1 0 0.243957 2.637603 -0.485490 15 16 0 1.511237 -0.268047 1.449899 16 8 0 0.865496 -0.939919 2.525192 17 8 0 1.383341 1.093730 0.956105 18 1 0 1.207033 1.262308 -1.176061 19 1 0 0.768699 -2.355846 -0.427752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354274 0.000000 3 C 2.457965 1.461128 0.000000 4 C 2.846691 2.494971 1.457247 0.000000 5 C 2.429264 2.821823 2.501047 1.456675 0.000000 6 C 1.447600 2.436717 2.860906 2.455267 1.354680 7 H 4.606073 3.447136 2.162829 2.790656 4.226757 8 H 1.089911 2.136522 3.457910 3.935675 3.391993 9 H 2.134646 1.089240 2.183640 3.468816 3.910977 10 C 3.694403 2.459206 1.371812 2.470968 3.767274 11 C 4.218016 3.763343 2.462890 1.375098 2.459033 12 H 3.432087 3.912015 3.473649 2.181003 1.090344 13 H 2.180381 3.396710 3.947360 3.454616 2.138583 14 H 4.863616 4.634532 3.451965 2.154651 2.710494 15 S 4.698143 3.827318 2.857306 3.143157 4.213378 16 O 4.479572 3.745461 3.299168 3.795850 4.538263 17 O 4.864656 4.220979 3.014837 2.604254 3.627993 18 H 4.923384 4.220010 2.781545 2.171663 3.453038 19 H 4.044995 2.700003 2.145477 3.458503 4.636361 6 7 8 9 10 6 C 0.000000 7 H 4.932835 0.000000 8 H 2.179365 5.559433 0.000000 9 H 3.437082 3.706690 2.491042 0.000000 10 C 4.226719 1.080707 4.591126 2.663252 0.000000 11 C 3.696873 2.688351 5.306634 4.635173 2.881838 12 H 2.134716 4.931838 4.304419 5.001081 4.638217 13 H 1.087413 6.014233 2.463856 4.306382 5.312166 14 H 4.054963 3.714974 5.926499 5.578504 3.949636 15 S 4.867830 2.590301 5.592322 4.194271 2.420862 16 O 4.842941 3.653392 5.176080 3.955875 3.112216 17 O 4.616434 2.797982 5.876636 4.874209 2.925235 18 H 4.611819 2.103953 6.006139 4.924110 2.691637 19 H 4.866956 1.798170 4.763189 2.448298 1.080320 11 12 13 14 15 11 C 0.000000 12 H 2.662153 0.000000 13 H 4.593982 2.494787 0.000000 14 H 1.084117 2.461266 4.776037 0.000000 15 S 3.046345 4.801823 5.828247 3.714099 0.000000 16 O 4.092444 5.220405 5.699745 4.716903 1.422901 17 O 2.000000 3.933933 5.519550 2.399986 1.454175 18 H 1.085605 3.714545 5.565674 1.815445 3.054536 19 H 3.959140 5.581713 5.926071 5.021277 2.904452 16 17 18 19 16 O 0.000000 17 O 2.620291 0.000000 18 H 4.320384 2.146075 0.000000 19 H 3.276293 3.767283 3.720637 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 2.560038 -1.100341 -0.271720 2 6 0 1.502528 -1.388832 0.523580 3 6 0 0.522866 -0.369888 0.893594 4 6 0 0.725913 0.977685 0.377467 5 6 0 1.863548 1.215652 -0.500634 6 6 0 2.747297 0.233897 -0.801143 7 1 0 -1.219742 -0.003171 2.121058 8 1 0 3.295082 -1.859217 -0.539536 9 1 0 1.347293 -2.391756 0.919167 10 6 0 -0.614225 -0.715384 1.578814 11 6 0 -0.215267 1.959076 0.582276 12 1 0 1.981755 2.224291 -0.897527 13 1 0 3.606466 0.411534 -1.443591 14 1 0 -0.191980 2.897643 0.040188 15 16 0 -2.067366 -0.289033 -0.309884 16 8 0 -1.810137 -1.348911 -1.223743 17 8 0 -1.761407 1.130921 -0.378770 18 1 0 -0.914274 1.954325 1.412880 19 1 0 -0.810578 -1.736395 1.872195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6491346 0.8055275 0.6943643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0771536999 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000433 -0.000013 0.000582 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481319446067E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9999 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 -0.000100790 0.000129404 0.000009187 2 6 0.000074431 -0.000044201 -0.000031055 3 6 -0.000571083 0.000250655 0.000179056 4 6 -0.000080634 0.000192786 -0.000028279 5 6 0.000116748 0.000069527 -0.000083780 6 6 -0.000043901 -0.000131738 0.000067852 7 1 0.000122971 0.000097054 -0.000006934 8 1 -0.000020191 -0.000010158 0.000016078 9 1 0.000019986 0.000008628 0.000016597 10 6 0.002567517 0.002015218 0.004530245 11 6 -0.000500197 0.000176088 -0.000601728 12 1 0.000031403 -0.000023504 0.000017292 13 1 -0.000023998 0.000001677 -0.000034598 14 1 -0.000021652 0.000005595 0.000017080 15 16 -0.002110645 -0.002692070 -0.004435371 16 8 0.000059249 -0.000029961 -0.000021167 17 8 0.000425824 0.000229915 0.000424570 18 1 0.000037074 -0.000046294 0.000019514 19 1 0.000017889 -0.000198619 -0.000054561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004530245 RMS 0.001061619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298496 RMS 0.000594843 Search for a local minimum. Step number 12 out of a maximum of 97 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 5 6 7 8 9 10 11 12 DE= -3.51D-06 DEPred=-4.55D-06 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.4000D+00 5.7642D-02 Trust test= 7.73D-01 RLast= 1.92D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00692 0.01183 0.01345 0.01669 0.01765 Eigenvalues --- 0.01994 0.02100 0.02113 0.02121 0.02131 Eigenvalues --- 0.02391 0.03607 0.04182 0.04969 0.05035 Eigenvalues --- 0.10553 0.11146 0.13177 0.14240 0.15911 Eigenvalues --- 0.16000 0.16001 0.16004 0.16449 0.20723 Eigenvalues --- 0.21993 0.22208 0.22739 0.24546 0.25662 Eigenvalues --- 0.31083 0.32593 0.32837 0.33009 0.34392 Eigenvalues --- 0.34830 0.34903 0.34994 0.34996 0.35376 Eigenvalues --- 0.40933 0.41473 0.43759 0.45550 0.46100 Eigenvalues --- 0.47884 0.62853 0.67062 0.883881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.50251277D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77574 0.22765 -0.00927 -0.02178 0.02765 Iteration 1 RMS(Cart)= 0.00127710 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00014 0.00008 0.00016 0.00024 2.55945 R2 2.73557 -0.00004 0.00007 -0.00039 -0.00033 2.73524 R3 2.05963 0.00003 -0.00001 0.00007 0.00006 2.05969 R4 2.76113 0.00000 -0.00003 -0.00021 -0.00024 2.76090 R5 2.05836 -0.00001 0.00001 -0.00005 -0.00004 2.05833 R6 2.75380 0.00007 0.00000 -0.00008 -0.00007 2.75372 R7 2.59235 0.00083 0.00031 0.00105 0.00136 2.59371 R8 2.75272 -0.00009 -0.00004 -0.00025 -0.00029 2.75243 R9 2.59856 -0.00018 -0.00005 0.00027 0.00022 2.59878 R10 2.55998 0.00011 0.00004 0.00018 0.00022 2.56020 R11 2.06045 -0.00003 0.00002 -0.00011 -0.00009 2.06036 R12 2.05491 0.00001 0.00000 0.00003 0.00003 2.05494 R13 2.04224 0.00014 0.00020 -0.00002 0.00018 2.04242 R14 4.57477 -0.00530 0.00000 0.00000 0.00000 4.57477 R15 2.04151 0.00019 0.00006 0.00037 0.00043 2.04193 R16 2.04868 0.00001 0.00008 -0.00007 0.00001 2.04869 R17 3.77945 0.00052 0.00000 0.00000 0.00000 3.77945 R18 2.05150 0.00003 0.00004 0.00005 0.00010 2.05159 R19 2.68889 -0.00003 0.00001 0.00006 0.00007 2.68896 R20 2.74799 0.00042 0.00050 0.00048 0.00098 2.74897 A1 2.10845 0.00001 -0.00003 0.00006 0.00003 2.10849 A2 2.12070 0.00000 0.00015 -0.00033 -0.00018 2.12052 A3 2.05403 -0.00001 -0.00012 0.00027 0.00015 2.05417 A4 2.12201 -0.00001 -0.00001 0.00001 0.00000 2.12200 A5 2.11847 0.00002 0.00012 -0.00018 -0.00006 2.11841 A6 2.04270 -0.00001 -0.00011 0.00017 0.00006 2.04276 A7 2.05078 -0.00004 0.00003 -0.00013 -0.00009 2.05069 A8 2.10206 0.00006 0.00010 -0.00022 -0.00012 2.10194 A9 2.12387 -0.00002 -0.00011 0.00042 0.00031 2.12419 A10 2.06393 0.00007 0.00000 0.00021 0.00020 2.06414 A11 2.10814 -0.00024 -0.00013 0.00004 -0.00008 2.10806 A12 2.10335 0.00016 0.00020 -0.00027 -0.00007 2.10328 A13 2.12330 -0.00003 0.00001 -0.00011 -0.00010 2.12320 A14 2.04341 -0.00001 -0.00015 0.00029 0.00014 2.04355 A15 2.11640 0.00004 0.00014 -0.00017 -0.00003 2.11637 A16 2.09722 0.00000 0.00000 -0.00002 -0.00003 2.09719 A17 2.05878 0.00000 -0.00013 0.00031 0.00018 2.05896 A18 2.12717 0.00000 0.00013 -0.00029 -0.00015 2.12702 A19 2.15205 -0.00002 -0.00005 -0.00014 -0.00019 2.15186 A20 2.12273 0.00001 0.00028 -0.00052 -0.00024 2.12249 A21 1.96573 0.00000 -0.00027 0.00063 0.00037 1.96610 A22 2.12786 0.00002 0.00015 -0.00025 -0.00010 2.12776 A23 1.73355 -0.00047 0.00021 -0.00040 -0.00018 1.73337 A24 2.15500 -0.00001 0.00000 -0.00027 -0.00026 2.15474 A25 1.70602 0.00040 0.00042 -0.00081 -0.00039 1.70563 A26 1.98253 0.00002 -0.00042 0.00104 0.00062 1.98315 A27 1.43848 -0.00005 0.00063 -0.00132 -0.00068 1.43780 A28 2.29013 0.00016 -0.00033 0.00092 0.00060 2.29073 A29 2.14626 -0.00074 -0.00009 0.00004 -0.00003 2.14623 D1 -0.01475 -0.00002 0.00019 -0.00007 0.00012 -0.01462 D2 3.13114 -0.00005 0.00022 -0.00058 -0.00036 3.13078 D3 3.13168 0.00001 0.00008 0.00014 0.00022 3.13190 D4 -0.00562 -0.00002 0.00011 -0.00038 -0.00026 -0.00588 D5 0.00428 0.00002 0.00030 -0.00076 -0.00046 0.00382 D6 -3.13027 0.00001 0.00012 -0.00097 -0.00085 -3.13112 D7 3.14122 -0.00001 0.00041 -0.00096 -0.00055 3.14066 D8 0.00667 -0.00002 0.00022 -0.00117 -0.00094 0.00573 D9 -0.00313 -0.00003 -0.00057 0.00105 0.00048 -0.00266 D10 3.01849 -0.00007 -0.00031 0.00180 0.00149 3.01998 D11 3.13434 0.00001 -0.00060 0.00154 0.00094 3.13528 D12 -0.12722 -0.00004 -0.00034 0.00229 0.00195 -0.12527 D13 0.03010 0.00007 0.00047 -0.00121 -0.00074 0.02936 D14 3.03876 0.00003 0.00106 -0.00138 -0.00032 3.03844 D15 -2.98993 0.00011 0.00019 -0.00192 -0.00173 -2.99166 D16 0.01873 0.00007 0.00078 -0.00209 -0.00131 0.01742 D17 2.82223 0.00009 0.00075 0.00171 0.00246 2.82469 D18 0.01335 0.00009 0.00096 0.00167 0.00263 0.01598 D19 -0.44444 0.00004 0.00104 0.00245 0.00349 -0.44096 D20 3.02985 0.00004 0.00125 0.00241 0.00366 3.03351 D21 -0.04158 -0.00007 -0.00001 0.00044 0.00043 -0.04114 D22 3.11321 -0.00005 -0.00002 0.00007 0.00005 3.11326 D23 -3.05062 0.00001 -0.00057 0.00058 0.00002 -3.05060 D24 0.10417 0.00003 -0.00058 0.00022 -0.00037 0.10380 D25 -2.91205 0.00020 -0.00107 0.00213 0.00105 -2.91099 D26 -1.07488 0.00038 -0.00036 0.00078 0.00041 -1.07447 D27 0.44418 0.00001 0.00054 -0.00110 -0.00056 0.44363 D28 0.09361 0.00015 -0.00048 0.00199 0.00151 0.09512 D29 1.93078 0.00033 0.00023 0.00064 0.00087 1.93164 D30 -2.83334 -0.00004 0.00113 -0.00124 -0.00011 -2.83345 D31 0.02447 0.00002 -0.00039 0.00055 0.00016 0.02464 D32 -3.12445 0.00004 -0.00020 0.00077 0.00057 -3.12388 D33 -3.13086 0.00000 -0.00038 0.00094 0.00056 -3.13030 D34 0.00340 0.00002 -0.00018 0.00115 0.00097 0.00437 D35 0.69843 0.00004 -0.00002 0.00065 0.00063 0.69906 D36 2.86730 0.00005 0.00032 0.00004 0.00036 2.86766 D37 -1.44518 0.00003 -0.00008 0.00104 0.00096 -1.44422 D38 -1.76004 -0.00004 -0.00079 -0.00070 -0.00149 -1.76153 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.006218 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-1.548768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969142 -0.946518 0.209899 2 6 0 -1.771906 -1.514512 -0.070120 3 6 0 -0.604891 -0.707473 -0.418395 4 6 0 -0.774867 0.739250 -0.457817 5 6 0 -2.078454 1.290235 -0.113526 6 6 0 -3.129821 0.491838 0.190887 7 1 0 1.452230 -0.824319 -1.078057 8 1 0 -3.841123 -1.550379 0.460851 9 1 0 -1.638093 -2.595271 -0.048771 10 6 0 0.628592 -1.292960 -0.558314 11 6 0 0.303041 1.569338 -0.658532 12 1 0 -2.176696 2.376055 -0.122938 13 1 0 -4.108785 0.898896 0.432623 14 1 0 0.243735 2.637792 -0.484730 15 16 0 1.511372 -0.268625 1.449673 16 8 0 0.867256 -0.941534 2.525338 17 8 0 1.382943 1.093808 0.956300 18 1 0 1.207058 1.262098 -1.175255 19 1 0 0.768227 -2.356859 -0.431042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354401 0.000000 3 C 2.457962 1.461004 0.000000 4 C 2.846489 2.494762 1.457207 0.000000 5 C 2.429196 2.821784 2.501035 1.456523 0.000000 6 C 1.447427 2.436699 2.860917 2.455166 1.354799 7 H 4.606766 3.447804 2.163458 2.790951 4.226983 8 H 1.089943 2.136557 3.457855 3.935514 3.392050 9 H 2.134710 1.089220 2.183555 3.468646 3.910917 10 C 3.695113 2.459635 1.372534 2.471775 3.768133 11 C 4.217923 3.763212 2.462899 1.375216 2.458952 12 H 3.431944 3.911925 3.473616 2.180917 1.090295 13 H 2.180354 3.396807 3.947396 3.454473 2.138614 14 H 4.863369 4.634257 3.451864 2.154701 2.710399 15 S 4.698040 3.826475 2.856717 3.143440 4.214319 16 O 4.480986 3.745648 3.299631 3.797474 4.541102 17 O 4.864225 4.220183 3.014280 2.604147 3.628275 18 H 4.923137 4.219611 2.781224 2.171662 3.452919 19 H 4.045713 2.700387 2.146179 3.459443 4.637425 6 7 8 9 10 6 C 0.000000 7 H 4.933324 0.000000 8 H 2.179330 5.560125 0.000000 9 H 3.436994 3.707533 2.490954 0.000000 10 C 4.227585 1.080804 4.591657 2.663365 0.000000 11 C 3.696899 2.688165 5.306575 4.635060 2.882494 12 H 2.134762 4.931911 4.304417 5.000967 4.639058 13 H 1.087430 6.014692 2.464019 4.306421 5.313090 14 H 4.054930 3.714661 5.926294 5.578197 3.950232 15 S 4.868626 2.588766 5.591946 4.192582 2.420862 16 O 4.845703 3.652450 5.177029 3.954448 3.112776 17 O 4.616630 2.796894 5.876058 4.873000 2.925707 18 H 4.611743 2.103020 6.005914 4.923734 2.691386 19 H 4.867921 1.798657 4.763611 2.448132 1.080545 11 12 13 14 15 11 C 0.000000 12 H 2.662094 0.000000 13 H 4.593944 2.494718 0.000000 14 H 1.084121 2.461277 4.775953 0.000000 15 S 3.046752 4.803049 5.829550 3.714307 0.000000 16 O 4.093879 5.223543 5.703299 4.718141 1.422936 17 O 2.000000 3.934456 5.520082 2.399635 1.454694 18 H 1.085655 3.714574 5.565553 1.815861 3.053845 19 H 3.960199 5.582828 5.927150 5.022401 2.906901 16 17 18 19 16 O 0.000000 17 O 2.621150 0.000000 18 H 4.320400 2.145410 0.000000 19 H 3.279198 3.769575 3.720656 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 2.559492 -1.101489 -0.271907 2 6 0 1.501283 -1.389479 0.522862 3 6 0 0.522457 -0.369939 0.892954 4 6 0 0.726702 0.977503 0.377069 5 6 0 1.864983 1.215104 -0.500041 6 6 0 2.748269 0.232721 -0.800388 7 1 0 -1.220966 -0.001584 2.119879 8 1 0 3.293786 -1.861084 -0.539870 9 1 0 1.344796 -2.392578 0.917459 10 6 0 -0.614947 -0.714852 1.579393 11 6 0 -0.213985 1.959574 0.581671 12 1 0 1.984065 2.223682 -0.896695 13 1 0 3.608287 0.410278 -1.441751 14 1 0 -0.190328 2.897786 0.038978 15 16 0 -2.067471 -0.288248 -0.309722 16 8 0 -1.812395 -1.349252 -1.222933 17 8 0 -1.760335 1.131940 -0.379486 18 1 0 -0.913570 1.954664 1.411854 19 1 0 -0.810213 -1.735558 1.875379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6490352 0.8054125 0.6941382 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592750069 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000008 0.000263 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481462789452E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9999 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 -0.000018923 -0.000001688 -0.000007184 2 6 0.000008076 -0.000022700 0.000004990 3 6 0.000053443 -0.000053473 -0.000010523 4 6 0.000079529 0.000163783 -0.000035188 5 6 0.000002472 0.000005483 -0.000002852 6 6 -0.000006202 0.000003078 0.000014470 7 1 0.000032030 0.000023510 -0.000048992 8 1 -0.000012970 0.000000940 0.000010374 9 1 0.000012709 -0.000002409 0.000002922 10 6 0.001947569 0.002358840 0.004645152 11 6 -0.000458695 0.000066726 -0.000451600 12 1 0.000023700 -0.000002020 0.000001081 13 1 -0.000014760 -0.000006629 -0.000015146 14 1 -0.000017090 0.000002980 -0.000040385 15 16 -0.002117870 -0.002399533 -0.004544573 16 8 0.000054963 0.000034554 -0.000079963 17 8 0.000407370 -0.000158286 0.000558287 18 1 0.000006280 0.000002450 -0.000015835 19 1 0.000018368 -0.000015607 0.000014966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645152 RMS 0.001049754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005343110 RMS 0.000589903 Search for a local minimum. Step number 13 out of a maximum of 97 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 5 6 7 8 9 10 11 12 13 DE= -1.43D-06 DEPred=-1.55D-06 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-03 DXNew= 2.4000D+00 2.4946D-02 Trust test= 9.26D-01 RLast= 8.32D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00683 0.01120 0.01330 0.01674 0.01753 Eigenvalues --- 0.01988 0.02104 0.02112 0.02119 0.02132 Eigenvalues --- 0.02447 0.03864 0.04299 0.04969 0.05005 Eigenvalues --- 0.10811 0.11098 0.13137 0.14616 0.15911 Eigenvalues --- 0.15980 0.16000 0.16009 0.16405 0.20714 Eigenvalues --- 0.21988 0.22092 0.22717 0.24567 0.25745 Eigenvalues --- 0.30838 0.32592 0.32736 0.32985 0.34329 Eigenvalues --- 0.34815 0.34907 0.34991 0.35019 0.37297 Eigenvalues --- 0.40076 0.41452 0.44083 0.45641 0.46170 Eigenvalues --- 0.48377 0.62621 0.65733 0.887161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.05513387D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94282 0.03975 -0.01099 0.01919 0.00924 Iteration 1 RMS(Cart)= 0.00051447 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55945 0.00005 -0.00004 0.00012 0.00008 2.55953 R2 2.73524 0.00004 0.00007 -0.00004 0.00002 2.73527 R3 2.05969 0.00001 0.00000 0.00004 0.00003 2.05973 R4 2.76090 0.00000 0.00004 -0.00003 0.00002 2.76092 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 R6 2.75372 -0.00006 0.00008 0.00005 0.00013 2.75386 R7 2.59371 -0.00002 -0.00004 -0.00006 -0.00010 2.59361 R8 2.75243 -0.00003 0.00004 -0.00006 -0.00002 2.75241 R9 2.59878 -0.00023 -0.00012 -0.00015 -0.00027 2.59851 R10 2.56020 0.00004 -0.00005 0.00011 0.00007 2.56026 R11 2.06036 0.00000 0.00001 -0.00002 -0.00002 2.06034 R12 2.05494 0.00001 0.00000 0.00002 0.00002 2.05497 R13 2.04242 0.00006 0.00006 0.00013 0.00018 2.04261 R14 4.57477 -0.00534 0.00000 0.00000 0.00000 4.57477 R15 2.04193 0.00002 0.00000 0.00008 0.00007 2.04201 R16 2.04869 0.00000 0.00001 -0.00001 -0.00001 2.04868 R17 3.77945 0.00052 0.00000 0.00000 0.00000 3.77945 R18 2.05159 0.00001 0.00000 0.00005 0.00005 2.05164 R19 2.68896 -0.00010 -0.00003 -0.00011 -0.00014 2.68882 R20 2.74897 0.00002 -0.00010 0.00011 0.00002 2.74899 A1 2.10849 0.00000 0.00000 -0.00001 -0.00001 2.10848 A2 2.12052 0.00001 0.00006 0.00001 0.00007 2.12058 A3 2.05417 -0.00001 -0.00006 0.00000 -0.00006 2.05412 A4 2.12200 -0.00004 0.00001 -0.00001 0.00000 2.12200 A5 2.11841 0.00003 0.00005 0.00003 0.00008 2.11850 A6 2.04276 0.00001 -0.00006 -0.00002 -0.00008 2.04268 A7 2.05069 0.00002 0.00000 0.00002 0.00002 2.05071 A8 2.10194 0.00012 0.00002 -0.00006 -0.00004 2.10190 A9 2.12419 -0.00015 -0.00001 0.00003 0.00002 2.12420 A10 2.06414 0.00005 -0.00004 0.00001 -0.00003 2.06411 A11 2.10806 -0.00028 -0.00002 0.00005 0.00003 2.10809 A12 2.10328 0.00023 0.00003 -0.00003 0.00000 2.10328 A13 2.12320 -0.00004 0.00002 0.00001 0.00003 2.12322 A14 2.04355 0.00000 -0.00008 -0.00008 -0.00016 2.04339 A15 2.11637 0.00004 0.00006 0.00007 0.00013 2.11650 A16 2.09719 0.00000 0.00001 0.00000 0.00001 2.09720 A17 2.05896 -0.00001 -0.00006 -0.00001 -0.00007 2.05889 A18 2.12702 0.00001 0.00005 0.00001 0.00006 2.12708 A19 2.15186 -0.00002 0.00001 -0.00015 -0.00014 2.15172 A20 2.12249 0.00002 0.00011 0.00004 0.00015 2.12264 A21 1.96610 0.00000 -0.00011 0.00014 0.00003 1.96612 A22 2.12776 0.00003 0.00006 -0.00011 -0.00005 2.12770 A23 1.73337 -0.00049 -0.00008 0.00012 0.00004 1.73341 A24 2.15474 0.00000 0.00006 -0.00004 0.00002 2.15476 A25 1.70563 0.00042 0.00010 0.00058 0.00068 1.70630 A26 1.98315 -0.00001 -0.00013 0.00005 -0.00009 1.98306 A27 1.43780 0.00000 0.00004 -0.00013 -0.00009 1.43771 A28 2.29073 0.00004 -0.00003 0.00043 0.00040 2.29113 A29 2.14623 -0.00068 -0.00008 0.00000 -0.00008 2.14615 D1 -0.01462 -0.00003 0.00002 -0.00017 -0.00015 -0.01477 D2 3.13078 -0.00005 0.00010 -0.00009 0.00001 3.13079 D3 3.13190 0.00000 -0.00002 -0.00006 -0.00009 3.13181 D4 -0.00588 -0.00002 0.00006 0.00002 0.00007 -0.00581 D5 0.00382 0.00001 0.00010 -0.00035 -0.00026 0.00356 D6 -3.13112 0.00002 0.00009 -0.00050 -0.00041 -3.13153 D7 3.14066 -0.00002 0.00014 -0.00045 -0.00031 3.14035 D8 0.00573 -0.00001 0.00013 -0.00060 -0.00047 0.00526 D9 -0.00266 0.00000 -0.00018 0.00075 0.00057 -0.00209 D10 3.01998 -0.00009 -0.00014 0.00068 0.00054 3.02052 D11 3.13528 0.00002 -0.00026 0.00067 0.00041 3.13569 D12 -0.12527 -0.00007 -0.00021 0.00060 0.00039 -0.12488 D13 0.02936 0.00005 0.00023 -0.00082 -0.00059 0.02877 D14 3.03844 0.00000 0.00006 -0.00065 -0.00059 3.03785 D15 -2.99166 0.00012 0.00018 -0.00074 -0.00056 -2.99222 D16 0.01742 0.00007 0.00001 -0.00057 -0.00056 0.01686 D17 2.82469 0.00002 -0.00021 -0.00007 -0.00028 2.82442 D18 0.01598 0.00002 -0.00022 -0.00020 -0.00041 0.01556 D19 -0.44096 -0.00006 -0.00016 -0.00014 -0.00031 -0.44126 D20 3.03351 -0.00005 -0.00017 -0.00027 -0.00044 3.03307 D21 -0.04114 -0.00006 -0.00012 0.00034 0.00022 -0.04093 D22 3.11326 -0.00004 -0.00018 0.00042 0.00024 3.11350 D23 -3.05060 0.00003 0.00005 0.00017 0.00022 -3.05038 D24 0.10380 0.00005 -0.00001 0.00024 0.00024 0.10404 D25 -2.91099 0.00017 -0.00024 -0.00038 -0.00063 -2.91162 D26 -1.07447 0.00036 -0.00016 0.00037 0.00021 -1.07425 D27 0.44363 0.00004 -0.00015 0.00029 0.00014 0.44376 D28 0.09512 0.00011 -0.00042 -0.00021 -0.00063 0.09448 D29 1.93164 0.00029 -0.00034 0.00055 0.00021 1.93185 D30 -2.83345 -0.00003 -0.00033 0.00046 0.00013 -2.83332 D31 0.02464 0.00003 -0.00004 0.00026 0.00021 0.02485 D32 -3.12388 0.00003 -0.00004 0.00041 0.00038 -3.12350 D33 -3.13030 0.00001 0.00002 0.00017 0.00019 -3.13010 D34 0.00437 0.00001 0.00002 0.00033 0.00035 0.00473 D35 0.69906 0.00004 0.00025 0.00000 0.00025 0.69931 D36 2.86766 0.00006 0.00032 0.00008 0.00040 2.86806 D37 -1.44422 0.00001 0.00018 0.00006 0.00024 -1.44397 D38 -1.76153 0.00000 0.00001 -0.00032 -0.00031 -1.76183 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002209 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.322175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969100 -0.946432 0.210130 2 6 0 -1.771753 -1.514423 -0.069626 3 6 0 -0.604846 -0.707389 -0.418317 4 6 0 -0.774823 0.739404 -0.457758 5 6 0 -2.078507 1.290337 -0.113797 6 6 0 -3.129912 0.491914 0.190575 7 1 0 1.451934 -0.824256 -1.078877 8 1 0 -3.841071 -1.550237 0.461326 9 1 0 -1.637746 -2.595155 -0.047906 10 6 0 0.628531 -1.292896 -0.558560 11 6 0 0.303000 1.569443 -0.658145 12 1 0 -2.176674 2.376152 -0.123472 13 1 0 -4.109064 0.898890 0.431740 14 1 0 0.243398 2.637961 -0.484866 15 16 0 1.511320 -0.268941 1.449617 16 8 0 0.867698 -0.942702 2.524943 17 8 0 1.382737 1.093659 0.956722 18 1 0 1.207145 1.262289 -1.174751 19 1 0 0.768409 -2.356758 -0.430906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354442 0.000000 3 C 2.458003 1.461014 0.000000 4 C 2.846571 2.494845 1.457278 0.000000 5 C 2.429243 2.821830 2.501063 1.456512 0.000000 6 C 1.447440 2.436737 2.860950 2.455205 1.354834 7 H 4.606734 3.447764 2.163410 2.790926 4.226925 8 H 1.089961 2.136649 3.457935 3.935613 3.392088 9 H 2.134800 1.089225 2.183516 3.468702 3.910966 10 C 3.695114 2.459572 1.372481 2.471802 3.768150 11 C 4.217838 3.763135 2.462857 1.375071 2.458818 12 H 3.432025 3.911960 3.473587 2.180798 1.090287 13 H 2.180331 3.396832 3.947439 3.454534 2.138692 14 H 4.863233 4.634172 3.451857 2.154536 2.710170 15 S 4.697817 3.825951 2.856497 3.143452 4.214554 16 O 4.481003 3.745044 3.299475 3.797876 4.541975 17 O 4.863934 4.219750 3.014132 2.604096 3.628347 18 H 4.923145 4.219628 2.781211 2.171562 3.452813 19 H 4.045852 2.700459 2.146254 3.459553 4.637541 6 7 8 9 10 6 C 0.000000 7 H 4.933267 0.000000 8 H 2.179320 5.560141 0.000000 9 H 3.437067 3.707438 2.491147 0.000000 10 C 4.227605 1.080900 4.591702 2.663204 0.000000 11 C 3.696793 2.688282 5.306500 4.634949 2.882511 12 H 2.134863 4.931755 4.304502 5.001005 4.639008 13 H 1.087441 6.014640 2.463924 4.306486 5.313137 14 H 4.054745 3.714883 5.926142 5.578094 3.950366 15 S 4.868791 2.589437 5.591648 4.191713 2.420862 16 O 4.846472 3.652791 5.176883 3.953151 3.112527 17 O 4.616609 2.797651 5.875693 4.872365 2.925842 18 H 4.611687 2.103041 6.005958 4.923723 2.691367 19 H 4.868068 1.798786 4.763808 2.448082 1.080585 11 12 13 14 15 11 C 0.000000 12 H 2.661849 0.000000 13 H 4.593887 2.494933 0.000000 14 H 1.084117 2.460873 4.775820 0.000000 15 S 3.046696 4.803377 5.829976 3.714826 0.000000 16 O 4.094119 5.224663 5.704483 4.719094 1.422860 17 O 2.000000 3.934593 5.520274 2.400238 1.454702 18 H 1.085681 3.714312 5.565514 1.815826 3.053604 19 H 3.960214 5.582873 5.927322 5.022526 2.906418 16 17 18 19 16 O 0.000000 17 O 2.621326 0.000000 18 H 4.320295 2.145332 0.000000 19 H 3.278179 3.769388 3.720658 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 2.559131 -1.102038 -0.271967 2 6 0 1.500611 -1.389795 0.522543 3 6 0 0.522260 -0.369874 0.892883 4 6 0 0.726894 0.977571 0.376961 5 6 0 1.865486 1.214892 -0.499804 6 6 0 2.748585 0.232256 -0.800030 7 1 0 -1.220534 -0.000802 2.120398 8 1 0 3.293159 -1.861857 -0.540094 9 1 0 1.343537 -2.392910 0.916879 10 6 0 -0.615073 -0.714399 1.579528 11 6 0 -0.213575 1.959729 0.581174 12 1 0 1.984867 2.223517 -0.896224 13 1 0 3.609046 0.409652 -1.440862 14 1 0 -0.189193 2.898108 0.038809 15 16 0 -2.067448 -0.287895 -0.309725 16 8 0 -1.812969 -1.349621 -1.222144 17 8 0 -1.759941 1.132194 -0.380044 18 1 0 -0.913369 1.955085 1.411216 19 1 0 -0.810973 -1.735102 1.875253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6490640 0.8054632 0.6940943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0594039951 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000010 0.000101 Ang= 0.01 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) = -0.481479143690E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 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 0.000026017 -0.000015934 -0.000012698 2 6 -0.000039107 0.000006119 0.000004419 3 6 0.000005519 -0.000019443 0.000006685 4 6 -0.000017475 0.000023642 -0.000009028 5 6 -0.000046392 -0.000021942 0.000010617 6 6 0.000024152 0.000022817 -0.000005110 7 1 0.000008198 0.000004957 -0.000008114 8 1 0.000001160 0.000001017 0.000004985 9 1 0.000002320 0.000001551 0.000007768 10 6 0.002023565 0.002349425 0.004624591 11 6 -0.000364512 0.000149087 -0.000543969 12 1 0.000003862 -0.000000144 0.000003675 13 1 -0.000001260 -0.000001583 -0.000007825 14 1 0.000002139 0.000006767 -0.000011353 15 16 -0.002075963 -0.002344309 -0.004610535 16 8 0.000024911 0.000018069 -0.000034642 17 8 0.000407431 -0.000188675 0.000585314 18 1 0.000008637 0.000005263 -0.000001829 19 1 0.000006798 0.000003315 -0.000002952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004624591 RMS 0.001051898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005333625 RMS 0.000588520 Search for a local minimum. Step number 14 out of a maximum of 97 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 5 6 7 8 9 10 11 12 13 14 DE= -1.64D-07 DEPred=-1.32D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00654 0.00978 0.01364 0.01672 0.01715 Eigenvalues --- 0.01969 0.02100 0.02110 0.02120 0.02141 Eigenvalues --- 0.02485 0.03395 0.04223 0.04985 0.04998 Eigenvalues --- 0.10666 0.11177 0.13307 0.14472 0.15825 Eigenvalues --- 0.15972 0.16000 0.16006 0.16399 0.19663 Eigenvalues --- 0.21929 0.22010 0.22636 0.24486 0.25664 Eigenvalues --- 0.31446 0.32606 0.32927 0.33175 0.34742 Eigenvalues --- 0.34895 0.34964 0.35012 0.35073 0.36737 Eigenvalues --- 0.41315 0.42091 0.44393 0.45882 0.48144 Eigenvalues --- 0.50624 0.62751 0.70654 0.868111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.75982626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26438 -0.24691 -0.01803 -0.00172 0.00229 Iteration 1 RMS(Cart)= 0.00044892 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 -0.00001 0.00002 -0.00007 -0.00005 2.55947 R2 2.73527 0.00003 0.00000 0.00000 0.00001 2.73527 R3 2.05973 0.00000 0.00001 0.00000 0.00001 2.05974 R4 2.76092 0.00000 0.00000 0.00002 0.00003 2.76094 R5 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R6 2.75386 -0.00009 0.00004 0.00004 0.00007 2.75393 R7 2.59361 0.00002 0.00000 0.00001 0.00001 2.59363 R8 2.75241 0.00000 -0.00001 0.00004 0.00003 2.75244 R9 2.59851 -0.00007 -0.00008 0.00011 0.00003 2.59853 R10 2.56026 -0.00002 0.00002 -0.00008 -0.00006 2.56021 R11 2.06034 0.00000 -0.00001 0.00000 -0.00001 2.06033 R12 2.05497 0.00000 0.00001 0.00000 0.00000 2.05497 R13 2.04261 0.00001 0.00005 0.00002 0.00008 2.04268 R14 4.57477 -0.00533 0.00000 0.00000 0.00000 4.57477 R15 2.04201 0.00000 0.00003 -0.00001 0.00001 2.04202 R16 2.04868 0.00000 0.00000 0.00001 0.00001 2.04869 R17 3.77945 0.00052 0.00000 0.00000 0.00000 3.77945 R18 2.05164 0.00001 0.00001 0.00002 0.00003 2.05167 R19 2.68882 -0.00005 -0.00004 -0.00007 -0.00011 2.68871 R20 2.74899 -0.00002 0.00001 -0.00012 -0.00011 2.74888 A1 2.10848 0.00001 0.00000 0.00002 0.00002 2.10849 A2 2.12058 0.00000 0.00002 -0.00002 0.00000 2.12058 A3 2.05412 -0.00001 -0.00001 0.00000 -0.00002 2.05410 A4 2.12200 -0.00003 0.00000 -0.00001 -0.00001 2.12199 A5 2.11850 0.00002 0.00002 0.00000 0.00002 2.11852 A6 2.04268 0.00002 -0.00002 0.00001 -0.00001 2.04267 A7 2.05071 0.00002 0.00000 0.00000 0.00000 2.05071 A8 2.10190 0.00013 -0.00001 0.00007 0.00006 2.10196 A9 2.12420 -0.00015 0.00001 -0.00005 -0.00004 2.12416 A10 2.06411 0.00004 0.00000 -0.00002 -0.00002 2.06408 A11 2.10809 -0.00029 0.00000 -0.00008 -0.00008 2.10800 A12 2.10328 0.00024 0.00000 0.00011 0.00012 2.10339 A13 2.12322 -0.00004 0.00001 0.00000 0.00000 2.12323 A14 2.04339 0.00002 -0.00004 0.00000 -0.00005 2.04335 A15 2.11650 0.00002 0.00004 0.00001 0.00004 2.11654 A16 2.09720 0.00001 0.00000 0.00001 0.00002 2.09722 A17 2.05889 0.00000 -0.00002 0.00000 -0.00002 2.05887 A18 2.12708 0.00000 0.00002 -0.00001 0.00000 2.12708 A19 2.15172 -0.00001 -0.00004 -0.00004 -0.00009 2.15163 A20 2.12264 0.00001 0.00004 0.00005 0.00009 2.12273 A21 1.96612 0.00000 0.00001 0.00000 0.00000 1.96613 A22 2.12770 0.00004 -0.00001 0.00003 0.00003 2.12773 A23 1.73341 -0.00048 0.00000 0.00013 0.00013 1.73354 A24 2.15476 0.00001 0.00000 0.00000 0.00000 2.15476 A25 1.70630 0.00040 0.00018 0.00013 0.00031 1.70661 A26 1.98306 -0.00002 -0.00002 -0.00006 -0.00008 1.98298 A27 1.43771 -0.00002 -0.00003 -0.00015 -0.00018 1.43753 A28 2.29113 0.00001 0.00012 0.00018 0.00030 2.29142 A29 2.14615 -0.00068 -0.00003 -0.00014 -0.00017 2.14598 D1 -0.01477 -0.00003 -0.00003 -0.00007 -0.00010 -0.01487 D2 3.13079 -0.00005 0.00000 -0.00016 -0.00015 3.13064 D3 3.13181 0.00001 -0.00002 0.00006 0.00004 3.13185 D4 -0.00581 -0.00002 0.00002 -0.00003 -0.00001 -0.00582 D5 0.00356 0.00002 -0.00007 -0.00023 -0.00030 0.00326 D6 -3.13153 0.00002 -0.00012 -0.00020 -0.00033 -3.13186 D7 3.14035 -0.00001 -0.00009 -0.00035 -0.00043 3.13992 D8 0.00526 -0.00001 -0.00014 -0.00032 -0.00046 0.00480 D9 -0.00209 -0.00001 0.00015 0.00033 0.00048 -0.00161 D10 3.02052 -0.00010 0.00017 0.00045 0.00063 3.02114 D11 3.13569 0.00001 0.00011 0.00042 0.00053 3.13623 D12 -0.12488 -0.00007 0.00013 0.00054 0.00068 -0.12421 D13 0.02877 0.00006 -0.00016 -0.00032 -0.00048 0.02830 D14 3.03785 0.00001 -0.00016 -0.00020 -0.00036 3.03749 D15 -2.99222 0.00013 -0.00018 -0.00045 -0.00063 -2.99285 D16 0.01686 0.00008 -0.00018 -0.00033 -0.00051 0.01635 D17 2.82442 0.00004 -0.00004 0.00001 -0.00003 2.82439 D18 0.01556 0.00004 -0.00006 -0.00001 -0.00007 0.01549 D19 -0.44126 -0.00004 -0.00002 0.00014 0.00012 -0.44114 D20 3.03307 -0.00004 -0.00004 0.00012 0.00008 3.03315 D21 -0.04093 -0.00007 0.00006 0.00004 0.00010 -0.04082 D22 3.11350 -0.00004 0.00006 0.00006 0.00012 3.11362 D23 -3.05038 0.00002 0.00006 -0.00006 0.00000 -3.05038 D24 0.10404 0.00004 0.00006 -0.00004 0.00002 0.10406 D25 -2.91162 0.00020 -0.00016 -0.00016 -0.00033 -2.91195 D26 -1.07425 0.00037 0.00005 0.00010 0.00015 -1.07411 D27 0.44376 0.00004 0.00001 0.00000 0.00001 0.44377 D28 0.09448 0.00013 -0.00016 -0.00005 -0.00021 0.09427 D29 1.93185 0.00030 0.00005 0.00021 0.00026 1.93211 D30 -2.83332 -0.00003 0.00001 0.00011 0.00012 -2.83320 D31 0.02485 0.00003 0.00006 0.00023 0.00029 0.02514 D32 -3.12350 0.00003 0.00011 0.00021 0.00032 -3.12318 D33 -3.13010 0.00001 0.00006 0.00021 0.00027 -3.12983 D34 0.00473 0.00000 0.00011 0.00019 0.00030 0.00503 D35 0.69931 0.00005 0.00012 0.00013 0.00025 0.69956 D36 2.86806 0.00007 0.00016 0.00024 0.00040 2.86847 D37 -1.44397 0.00001 0.00012 0.00016 0.00028 -1.44369 D38 -1.76183 0.00000 -0.00012 -0.00022 -0.00034 -1.76217 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-4.102388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969142 -0.946379 0.210232 2 6 0 -1.771739 -1.514355 -0.069182 3 6 0 -0.604884 -0.707330 -0.418130 4 6 0 -0.774871 0.739501 -0.457599 5 6 0 -2.078684 1.290388 -0.113992 6 6 0 -3.130096 0.491948 0.190174 7 1 0 1.451690 -0.824015 -1.079335 8 1 0 -3.841064 -1.550170 0.461655 9 1 0 -1.637587 -2.595057 -0.046947 10 6 0 0.628474 -1.292799 -0.558767 11 6 0 0.303056 1.569467 -0.657814 12 1 0 -2.176868 2.376195 -0.123798 13 1 0 -4.109406 0.898876 0.430786 14 1 0 0.243445 2.638039 -0.484850 15 16 0 1.511446 -0.269118 1.449469 16 8 0 0.868307 -0.943488 2.524628 17 8 0 1.382798 1.093576 0.957018 18 1 0 1.207275 1.262238 -1.174280 19 1 0 0.768525 -2.356656 -0.431196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 C 2.457986 1.461028 0.000000 4 C 2.846579 2.494890 1.457317 0.000000 5 C 2.429231 2.821844 2.501093 1.456527 0.000000 6 C 1.447444 2.436729 2.860944 2.455194 1.354803 7 H 4.606703 3.447821 2.163402 2.790827 4.226835 8 H 1.089966 2.136628 3.457927 3.935626 3.392067 9 H 2.134787 1.089224 2.183521 3.468744 3.910977 10 C 3.695160 2.459635 1.372489 2.471813 3.768208 11 C 4.217851 3.763140 2.462846 1.375085 2.458926 12 H 3.432022 3.911968 3.473600 2.180777 1.090282 13 H 2.180324 3.396813 3.947433 3.454526 2.138666 14 H 4.863323 4.634233 3.451900 2.154567 2.710347 15 S 4.697878 3.825731 2.856363 3.143480 4.214914 16 O 4.481345 3.744807 3.299377 3.798179 4.542827 17 O 4.863999 4.219655 3.014163 2.604237 3.628727 18 H 4.923141 4.219625 2.781166 2.171587 3.452902 19 H 4.046042 2.700641 2.146322 3.459618 4.637688 6 7 8 9 10 6 C 0.000000 7 H 4.933172 0.000000 8 H 2.179316 5.560144 0.000000 9 H 3.437064 3.707566 2.491140 0.000000 10 C 4.227658 1.080941 4.591762 2.663244 0.000000 11 C 3.696846 2.688085 5.306513 4.634923 2.882408 12 H 2.134857 4.931616 4.304491 5.001008 4.639037 13 H 1.087443 6.014533 2.463896 4.306470 5.313207 14 H 4.054892 3.714713 5.926228 5.578112 3.950342 15 S 4.869184 2.589659 5.591622 4.191141 2.420862 16 O 4.847410 3.652829 5.177074 3.952237 3.112373 17 O 4.616950 2.797970 5.875671 4.872030 2.925986 18 H 4.611711 2.102666 6.005968 4.923702 2.691111 19 H 4.868253 1.798829 4.764023 2.448235 1.080592 11 12 13 14 15 11 C 0.000000 12 H 2.661955 0.000000 13 H 4.593970 2.494943 0.000000 14 H 1.084120 2.461064 4.776022 0.000000 15 S 3.046513 4.803802 5.830600 3.714966 0.000000 16 O 4.094190 5.225663 5.705796 4.719613 1.422804 17 O 2.000000 3.935035 5.520791 2.400516 1.454645 18 H 1.085698 3.714410 5.565552 1.815796 3.053134 19 H 3.960109 5.582984 5.927538 5.022506 2.906312 16 17 18 19 16 O 0.000000 17 O 2.621399 0.000000 18 H 4.319960 2.145155 0.000000 19 H 3.277788 3.769425 3.720358 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 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492130 0.8054289 0.6940060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0572609797 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000003 0.000060 Ang= 0.01 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) = -0.481483720426E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9999 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 0.000001669 -0.000011075 -0.000001141 2 6 -0.000001329 0.000002736 -0.000000105 3 6 0.000011824 -0.000008069 -0.000003704 4 6 0.000001054 0.000005267 -0.000003290 5 6 -0.000001120 -0.000004132 -0.000000878 6 6 -0.000001388 0.000009676 -0.000001084 7 1 -0.000002590 -0.000004502 0.000005862 8 1 0.000000403 0.000001581 0.000000188 9 1 0.000001988 -0.000000455 0.000003674 10 6 0.002018329 0.002358680 0.004622024 11 6 -0.000393406 0.000151009 -0.000571608 12 1 0.000000416 0.000003013 0.000000803 13 1 -0.000000777 -0.000001092 -0.000000785 14 1 0.000002795 -0.000000090 0.000002608 15 16 -0.002039606 -0.002357123 -0.004625044 16 8 0.000003383 0.000004254 -0.000003100 17 8 0.000395274 -0.000165867 0.000579297 18 1 0.000002591 0.000006032 0.000000461 19 1 0.000000491 0.000010156 -0.000004176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625044 RMS 0.001052413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005326175 RMS 0.000587695 Search for a local minimum. Step number 15 out of a maximum of 97 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 5 6 7 8 9 10 11 12 13 14 15 DE= -4.58D-08 DEPred=-4.10D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.11D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00711 0.00815 0.01340 0.01608 0.01678 Eigenvalues --- 0.01981 0.02107 0.02117 0.02121 0.02143 Eigenvalues --- 0.02488 0.03539 0.04199 0.04964 0.05068 Eigenvalues --- 0.10462 0.11197 0.12733 0.14412 0.15890 Eigenvalues --- 0.15981 0.16000 0.16008 0.16395 0.19322 Eigenvalues --- 0.21617 0.22001 0.22466 0.24433 0.25484 Eigenvalues --- 0.31576 0.32653 0.32922 0.33418 0.34875 Eigenvalues --- 0.34935 0.35000 0.35020 0.35599 0.36629 Eigenvalues --- 0.41253 0.42016 0.44304 0.45887 0.48172 Eigenvalues --- 0.51829 0.63931 0.68325 0.864321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.53678798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14605 -0.14854 -0.00056 0.00068 0.00238 Iteration 1 RMS(Cart)= 0.00014605 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55947 0.00001 -0.00001 0.00000 -0.00001 2.55947 R2 2.73527 0.00003 0.00000 0.00001 0.00002 2.73529 R3 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R4 2.76094 -0.00001 0.00001 0.00000 0.00000 2.76095 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834 R6 2.75393 -0.00011 0.00001 0.00000 0.00001 2.75394 R7 2.59363 0.00000 0.00000 -0.00004 -0.00004 2.59359 R8 2.75244 -0.00001 0.00001 0.00000 0.00000 2.75244 R9 2.59853 -0.00010 0.00000 -0.00003 -0.00003 2.59850 R10 2.56021 0.00001 -0.00001 0.00001 0.00000 2.56020 R11 2.06033 0.00000 0.00000 0.00001 0.00001 2.06034 R12 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 R13 2.04268 -0.00001 0.00001 -0.00002 0.00000 2.04268 R14 4.57477 -0.00533 0.00000 0.00000 0.00000 4.57477 R15 2.04202 -0.00001 0.00000 -0.00002 -0.00002 2.04200 R16 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R17 3.77945 0.00052 0.00000 0.00000 0.00000 3.77945 R18 2.05167 0.00000 0.00000 0.00000 0.00001 2.05168 R19 2.68871 -0.00001 -0.00002 -0.00001 -0.00002 2.68869 R20 2.74888 0.00001 -0.00002 0.00001 -0.00001 2.74887 A1 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A2 2.12058 0.00000 0.00000 0.00000 0.00001 2.12059 A3 2.05410 0.00000 0.00000 0.00000 -0.00001 2.05409 A4 2.12199 -0.00003 0.00000 0.00000 0.00000 2.12199 A5 2.11852 0.00002 0.00000 0.00000 0.00001 2.11853 A6 2.04267 0.00002 0.00000 -0.00001 -0.00001 2.04266 A7 2.05071 0.00003 0.00000 0.00000 0.00000 2.05071 A8 2.10196 0.00011 0.00001 -0.00001 0.00000 2.10197 A9 2.12416 -0.00015 -0.00001 0.00000 -0.00001 2.12415 A10 2.06408 0.00004 0.00000 0.00000 -0.00001 2.06408 A11 2.10800 -0.00028 -0.00001 0.00002 0.00001 2.10801 A12 2.10339 0.00022 0.00002 -0.00001 0.00001 2.10340 A13 2.12323 -0.00004 0.00000 0.00000 0.00000 2.12323 A14 2.04335 0.00002 -0.00001 -0.00001 -0.00002 2.04333 A15 2.11654 0.00002 0.00001 0.00000 0.00001 2.11655 A16 2.09722 0.00000 0.00000 0.00000 0.00000 2.09721 A17 2.05887 0.00000 0.00000 0.00000 -0.00001 2.05887 A18 2.12708 0.00000 0.00000 0.00001 0.00001 2.12709 A19 2.15163 0.00000 -0.00001 0.00002 0.00001 2.15164 A20 2.12273 0.00000 0.00002 0.00000 0.00002 2.12275 A21 1.96613 0.00000 0.00000 -0.00001 -0.00001 1.96611 A22 2.12773 0.00003 0.00000 -0.00004 -0.00003 2.12770 A23 1.73354 -0.00049 0.00002 0.00013 0.00015 1.73369 A24 2.15476 0.00001 0.00000 0.00004 0.00004 2.15480 A25 1.70661 0.00040 0.00005 -0.00009 -0.00004 1.70657 A26 1.98298 -0.00002 -0.00002 0.00000 -0.00002 1.98296 A27 1.43753 -0.00001 -0.00002 -0.00006 -0.00007 1.43745 A28 2.29142 0.00000 0.00004 -0.00002 0.00002 2.29144 A29 2.14598 -0.00067 -0.00003 -0.00007 -0.00010 2.14588 D1 -0.01487 -0.00003 -0.00001 -0.00007 -0.00009 -0.01496 D2 3.13064 -0.00005 -0.00002 -0.00011 -0.00013 3.13051 D3 3.13185 0.00001 0.00001 -0.00003 -0.00002 3.13183 D4 -0.00582 -0.00002 0.00000 -0.00007 -0.00007 -0.00589 D5 0.00326 0.00002 -0.00004 -0.00007 -0.00011 0.00315 D6 -3.13186 0.00003 -0.00004 -0.00003 -0.00007 -3.13193 D7 3.13992 -0.00001 -0.00006 -0.00011 -0.00017 3.13975 D8 0.00480 -0.00001 -0.00006 -0.00007 -0.00013 0.00466 D9 -0.00161 -0.00001 0.00006 0.00016 0.00022 -0.00139 D10 3.02114 -0.00011 0.00008 0.00011 0.00020 3.02134 D11 3.13623 0.00001 0.00007 0.00020 0.00026 3.13649 D12 -0.12421 -0.00008 0.00009 0.00015 0.00024 -0.12397 D13 0.02830 0.00006 -0.00006 -0.00010 -0.00016 0.02813 D14 3.03749 0.00001 -0.00004 -0.00008 -0.00012 3.03737 D15 -2.99285 0.00014 -0.00009 -0.00006 -0.00014 -2.99299 D16 0.01635 0.00009 -0.00007 -0.00003 -0.00010 0.01625 D17 2.82439 0.00004 -0.00001 0.00013 0.00013 2.82451 D18 0.01549 0.00004 -0.00001 0.00011 0.00010 0.01559 D19 -0.44114 -0.00004 0.00002 0.00009 0.00010 -0.44104 D20 3.03315 -0.00004 0.00001 0.00006 0.00007 3.03322 D21 -0.04082 -0.00007 0.00001 -0.00004 -0.00002 -0.04084 D22 3.11362 -0.00004 0.00002 -0.00003 -0.00001 3.11360 D23 -3.05038 0.00002 0.00000 -0.00006 -0.00006 -3.05044 D24 0.10406 0.00004 0.00000 -0.00006 -0.00006 0.10400 D25 -2.91195 0.00021 -0.00006 0.00013 0.00008 -2.91187 D26 -1.07411 0.00037 0.00002 0.00010 0.00012 -1.07399 D27 0.44377 0.00004 0.00001 0.00012 0.00013 0.44390 D28 0.09427 0.00014 -0.00004 0.00016 0.00012 0.09439 D29 1.93211 0.00031 0.00004 0.00012 0.00016 1.93227 D30 -2.83320 -0.00003 0.00003 0.00014 0.00018 -2.83302 D31 0.02514 0.00003 0.00004 0.00013 0.00016 0.02530 D32 -3.12318 0.00002 0.00004 0.00008 0.00012 -3.12306 D33 -3.12983 0.00000 0.00003 0.00012 0.00016 -3.12968 D34 0.00503 0.00000 0.00004 0.00008 0.00012 0.00515 D35 0.69956 0.00005 0.00002 -0.00024 -0.00022 0.69935 D36 2.86847 0.00007 0.00004 -0.00027 -0.00022 2.86825 D37 -1.44369 0.00001 0.00002 -0.00027 -0.00025 -1.44394 D38 -1.76217 0.00000 -0.00004 0.00011 0.00007 -1.76210 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-6.680842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4474 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.461 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3725 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4565 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3751 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3548 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0809 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4209 -DE/DX = -0.0053 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0841 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0 -DE/DX = 0.0005 ! ! R18 R(11,18) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4228 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4546 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8078 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5004 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6912 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.581 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3821 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0365 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4971 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4337 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.7052 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2632 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7797 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5156 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6519 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0751 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2688 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1617 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9646 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8726 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.2794 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.6237 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.6509 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.9099 -DE/DX = 0.0 ! ! A23 A(4,11,17) 99.3244 -DE/DX = -0.0005 ! ! A24 A(4,11,18) 123.4584 -DE/DX = 0.0 ! ! A25 A(14,11,17) 97.7818 -DE/DX = 0.0004 ! ! A26 A(14,11,18) 113.6163 -DE/DX = 0.0 ! ! A27 A(17,11,18) 82.3642 -DE/DX = 0.0 ! ! A28 A(16,15,17) 131.2888 -DE/DX = 0.0 ! ! A29 A(11,17,15) 122.9557 -DE/DX = -0.0007 ! ! D1 D(6,1,2,3) -0.852 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3725 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) 179.4418 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3336 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1869 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4422 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9039 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2748 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0921 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0988 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.6926 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.1165 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 1.6213 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) 174.0355 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.4775 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) 0.9367 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 161.8254 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 0.8875 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -25.2755 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 173.7867 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.3388 -DE/DX = -0.0001 ! ! D22 D(3,4,5,12) 178.3971 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.7739 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.962 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.8422 -DE/DX = 0.0002 ! ! D26 D(3,4,11,17) -61.5417 -DE/DX = 0.0004 ! ! D27 D(3,4,11,18) 25.4262 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.4011 -DE/DX = 0.0001 ! ! D29 D(5,4,11,17) 110.7017 -DE/DX = 0.0003 ! ! D30 D(5,4,11,18) -162.3304 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4405 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3261 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2882 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 40.082 -DE/DX = 0.0001 ! ! D36 D(14,11,17,15) 164.3511 -DE/DX = 0.0001 ! ! D37 D(18,11,17,15) -82.7174 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) -100.9651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969142 -0.946379 0.210232 2 6 0 -1.771739 -1.514355 -0.069182 3 6 0 -0.604884 -0.707330 -0.418130 4 6 0 -0.774871 0.739501 -0.457599 5 6 0 -2.078684 1.290388 -0.113992 6 6 0 -3.130096 0.491948 0.190174 7 1 0 1.451690 -0.824015 -1.079335 8 1 0 -3.841064 -1.550170 0.461655 9 1 0 -1.637587 -2.595057 -0.046947 10 6 0 0.628474 -1.292799 -0.558767 11 6 0 0.303056 1.569467 -0.657814 12 1 0 -2.176868 2.376195 -0.123798 13 1 0 -4.109406 0.898876 0.430786 14 1 0 0.243445 2.638039 -0.484850 15 16 0 1.511446 -0.269118 1.449469 16 8 0 0.868307 -0.943488 2.524628 17 8 0 1.382798 1.093576 0.957018 18 1 0 1.207275 1.262238 -1.174280 19 1 0 0.768525 -2.356656 -0.431196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 C 2.457986 1.461028 0.000000 4 C 2.846579 2.494890 1.457317 0.000000 5 C 2.429231 2.821844 2.501093 1.456527 0.000000 6 C 1.447444 2.436729 2.860944 2.455194 1.354803 7 H 4.606703 3.447821 2.163402 2.790827 4.226835 8 H 1.089966 2.136628 3.457927 3.935626 3.392067 9 H 2.134787 1.089224 2.183521 3.468744 3.910977 10 C 3.695160 2.459635 1.372489 2.471813 3.768208 11 C 4.217851 3.763140 2.462846 1.375085 2.458926 12 H 3.432022 3.911968 3.473600 2.180777 1.090282 13 H 2.180324 3.396813 3.947433 3.454526 2.138666 14 H 4.863323 4.634233 3.451900 2.154567 2.710347 15 S 4.697878 3.825731 2.856363 3.143480 4.214914 16 O 4.481345 3.744807 3.299377 3.798179 4.542827 17 O 4.863999 4.219655 3.014163 2.604237 3.628727 18 H 4.923141 4.219625 2.781166 2.171587 3.452902 19 H 4.046042 2.700641 2.146322 3.459618 4.637688 6 7 8 9 10 6 C 0.000000 7 H 4.933172 0.000000 8 H 2.179316 5.560144 0.000000 9 H 3.437064 3.707566 2.491140 0.000000 10 C 4.227658 1.080941 4.591762 2.663244 0.000000 11 C 3.696846 2.688085 5.306513 4.634923 2.882408 12 H 2.134857 4.931616 4.304491 5.001008 4.639037 13 H 1.087443 6.014533 2.463896 4.306470 5.313207 14 H 4.054892 3.714713 5.926228 5.578112 3.950342 15 S 4.869184 2.589659 5.591622 4.191141 2.420862 16 O 4.847410 3.652829 5.177074 3.952237 3.112373 17 O 4.616950 2.797970 5.875671 4.872030 2.925986 18 H 4.611711 2.102666 6.005968 4.923702 2.691111 19 H 4.868253 1.798829 4.764023 2.448235 1.080592 11 12 13 14 15 11 C 0.000000 12 H 2.661955 0.000000 13 H 4.593970 2.494943 0.000000 14 H 1.084120 2.461064 4.776022 0.000000 15 S 3.046513 4.803802 5.830600 3.714966 0.000000 16 O 4.094190 5.225663 5.705796 4.719613 1.422804 17 O 2.000000 3.935035 5.520791 2.400516 1.454645 18 H 1.085698 3.714410 5.565552 1.815796 3.053134 19 H 3.960109 5.582984 5.927538 5.022506 2.906312 16 17 18 19 16 O 0.000000 17 O 2.621399 0.000000 18 H 4.319960 2.145155 0.000000 19 H 3.277788 3.769425 3.720358 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 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492130 0.8054289 0.6940060 ********************************************************************** 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 -- -1.17012 -1.09783 -1.08514 -1.01308 -0.98652 Alpha occ. eigenvalues -- -0.90026 -0.84374 -0.77094 -0.75012 -0.71335 Alpha occ. eigenvalues -- -0.63079 -0.60863 -0.58870 -0.56834 -0.54618 Alpha occ. eigenvalues -- -0.53603 -0.52432 -0.51746 -0.50948 -0.49401 Alpha occ. eigenvalues -- -0.47809 -0.45320 -0.44454 -0.43163 -0.42760 Alpha occ. eigenvalues -- -0.39662 -0.37471 -0.34335 -0.30769 Alpha virt. eigenvalues -- -0.02966 -0.01455 0.01900 0.03368 0.04589 Alpha virt. eigenvalues -- 0.09499 0.10312 0.14452 0.14637 0.16304 Alpha virt. eigenvalues -- 0.17273 0.18491 0.18960 0.19606 0.20880 Alpha virt. eigenvalues -- 0.21042 0.21277 0.21639 0.21751 0.22594 Alpha virt. eigenvalues -- 0.22825 0.22967 0.23710 0.28006 0.28985 Alpha virt. eigenvalues -- 0.29522 0.30166 0.33150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245088 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169220 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216014 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.830546 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839709 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858858 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847198 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854159 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822208 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.604126 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853280 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828575 Mulliken charges: 1 1 C -0.058813 2 C -0.245088 3 C 0.195504 4 C -0.169220 5 C -0.071537 6 C -0.216014 7 H 0.169454 8 H 0.141140 9 H 0.160291 10 C -0.533991 11 C -0.075333 12 H 0.141142 13 H 0.152802 14 H 0.145841 15 S 1.177792 16 O -0.604126 17 O -0.627991 18 H 0.146720 19 H 0.171425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082327 2 C -0.084798 3 C 0.195504 4 C -0.169220 5 C 0.069605 6 C -0.063212 10 C -0.193111 11 C 0.217228 15 S 1.177792 16 O -0.604126 17 O -0.627991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= 1.4882 Z= 2.2082 Tot= 2.6637 N-N= 3.410572609797D+02 E-N=-6.106986889987D+02 KE=-3.440049702856D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,-2.969141559,-0.9463793823 ,0.2102320072|C,-1.7717385011,-1.514354757,-0.0691816065|C,-0.60488420 42,-0.7073303525,-0.4181298718|C,-0.7748713723,0.7395007257,-0.4575986 096|C,-2.0786843499,1.2903880355,-0.1139916367|C,-3.1300963396,0.49194 75296,0.190174474|H,1.4516903839,-0.8240154258,-1.0793351318|H,-3.8410 642216,-1.5501696535,0.4616545264|H,-1.6375867144,-2.5950567483,-0.046 9466108|C,0.6284744038,-1.292799263,-0.5587670755|C,0.3030560878,1.569 4673527,-0.6578143567|H,-2.1768679106,2.3761953878,-0.1237982223|H,-4. 1094056895,0.8988759953,0.4307862145|H,0.2434448675,2.6380390476,-0.48 48497994|S,1.5114459663,-0.2691176337,1.4494688901|O,0.868306953,-0.94 34881785,2.5246283539|O,1.3827983534,1.0935756296,0.9570180468|H,1.207 275324,1.2622375305,-1.1742803178|H,0.7685248625,-2.3566557298,-0.4311 96074||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0048148|RMSD=3.334e-00 9|RMSF=1.052e-003|Dipole=0.3526935,0.2472301,-0.9553794|PG=C01 [X(C8H8 O2S1)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:20:51 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.969141559,-0.9463793823,0.2102320072 C,0,-1.7717385011,-1.514354757,-0.0691816065 C,0,-0.6048842042,-0.7073303525,-0.4181298718 C,0,-0.7748713723,0.7395007257,-0.4575986096 C,0,-2.0786843499,1.2903880355,-0.1139916367 C,0,-3.1300963396,0.4919475296,0.190174474 H,0,1.4516903839,-0.8240154258,-1.0793351318 H,0,-3.8410642216,-1.5501696535,0.4616545264 H,0,-1.6375867144,-2.5950567483,-0.0469466108 C,0,0.6284744038,-1.292799263,-0.5587670755 C,0,0.3030560878,1.5694673527,-0.6578143567 H,0,-2.1768679106,2.3761953878,-0.1237982223 H,0,-4.1094056895,0.8988759953,0.4307862145 H,0,0.2434448675,2.6380390476,-0.4848497994 S,0,1.5114459663,-0.2691176337,1.4494688901 O,0,0.868306953,-0.9434881785,2.5246283539 O,0,1.3827983534,1.0935756296,0.9570180468 H,0,1.207275324,1.2622375305,-1.1742803178 H,0,0.7685248625,-2.3566557298,-0.431196074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3725 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4565 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3751 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4209 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.0 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4228 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4546 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8078 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5004 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6912 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.581 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3821 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0365 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4971 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4337 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7052 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2632 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7797 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5156 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6519 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0751 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2688 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1617 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9646 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8726 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2794 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.6237 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6509 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.9099 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 99.3244 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4584 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 97.7818 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6163 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 82.3642 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 131.2888 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.9557 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3725 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4418 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3336 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1869 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4422 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9039 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2748 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0921 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0988 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6926 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6213 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0355 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.4775 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9367 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.8254 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.8875 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.2755 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.7867 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3388 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3971 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7739 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.962 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.8422 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.5417 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.4262 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.4011 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.7017 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.3304 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4405 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9452 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3261 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2882 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 40.082 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 164.3511 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) -82.7174 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) -100.9651 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 -2.969142 -0.946379 0.210232 2 6 0 -1.771739 -1.514355 -0.069182 3 6 0 -0.604884 -0.707330 -0.418130 4 6 0 -0.774871 0.739501 -0.457599 5 6 0 -2.078684 1.290388 -0.113992 6 6 0 -3.130096 0.491948 0.190174 7 1 0 1.451690 -0.824015 -1.079335 8 1 0 -3.841064 -1.550170 0.461655 9 1 0 -1.637587 -2.595057 -0.046947 10 6 0 0.628474 -1.292799 -0.558767 11 6 0 0.303056 1.569467 -0.657814 12 1 0 -2.176868 2.376195 -0.123798 13 1 0 -4.109406 0.898876 0.430786 14 1 0 0.243445 2.638039 -0.484850 15 16 0 1.511446 -0.269118 1.449469 16 8 0 0.868307 -0.943488 2.524628 17 8 0 1.382798 1.093576 0.957018 18 1 0 1.207275 1.262238 -1.174280 19 1 0 0.768525 -2.356656 -0.431196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 C 2.457986 1.461028 0.000000 4 C 2.846579 2.494890 1.457317 0.000000 5 C 2.429231 2.821844 2.501093 1.456527 0.000000 6 C 1.447444 2.436729 2.860944 2.455194 1.354803 7 H 4.606703 3.447821 2.163402 2.790827 4.226835 8 H 1.089966 2.136628 3.457927 3.935626 3.392067 9 H 2.134787 1.089224 2.183521 3.468744 3.910977 10 C 3.695160 2.459635 1.372489 2.471813 3.768208 11 C 4.217851 3.763140 2.462846 1.375085 2.458926 12 H 3.432022 3.911968 3.473600 2.180777 1.090282 13 H 2.180324 3.396813 3.947433 3.454526 2.138666 14 H 4.863323 4.634233 3.451900 2.154567 2.710347 15 S 4.697878 3.825731 2.856363 3.143480 4.214914 16 O 4.481345 3.744807 3.299377 3.798179 4.542827 17 O 4.863999 4.219655 3.014163 2.604237 3.628727 18 H 4.923141 4.219625 2.781166 2.171587 3.452902 19 H 4.046042 2.700641 2.146322 3.459618 4.637688 6 7 8 9 10 6 C 0.000000 7 H 4.933172 0.000000 8 H 2.179316 5.560144 0.000000 9 H 3.437064 3.707566 2.491140 0.000000 10 C 4.227658 1.080941 4.591762 2.663244 0.000000 11 C 3.696846 2.688085 5.306513 4.634923 2.882408 12 H 2.134857 4.931616 4.304491 5.001008 4.639037 13 H 1.087443 6.014533 2.463896 4.306470 5.313207 14 H 4.054892 3.714713 5.926228 5.578112 3.950342 15 S 4.869184 2.589659 5.591622 4.191141 2.420862 16 O 4.847410 3.652829 5.177074 3.952237 3.112373 17 O 4.616950 2.797970 5.875671 4.872030 2.925986 18 H 4.611711 2.102666 6.005968 4.923702 2.691111 19 H 4.868253 1.798829 4.764023 2.448235 1.080592 11 12 13 14 15 11 C 0.000000 12 H 2.661955 0.000000 13 H 4.593970 2.494943 0.000000 14 H 1.084120 2.461064 4.776022 0.000000 15 S 3.046513 4.803802 5.830600 3.714966 0.000000 16 O 4.094190 5.225663 5.705796 4.719613 1.422804 17 O 2.000000 3.935035 5.520791 2.400516 1.454645 18 H 1.085698 3.714410 5.565552 1.815796 3.053134 19 H 3.960109 5.582984 5.927538 5.022506 2.906312 16 17 18 19 16 O 0.000000 17 O 2.621399 0.000000 18 H 4.319960 2.145155 0.000000 19 H 3.277788 3.769425 3.720358 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 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492130 0.8054289 0.6940060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0572609797 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\Endo\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481483720472E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9999 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=2.99D-01 Max=4.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.64D-02 Max=8.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.69D-02 Max=2.58D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.99D-03 Max=8.85D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.52D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.56D-04 Max=3.72D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.32D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.54D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.21D-06 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.38D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.32D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.31D-07 Max=7.97D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.25D-09 Max=4.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.11 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 -- -1.17012 -1.09783 -1.08514 -1.01308 -0.98652 Alpha occ. eigenvalues -- -0.90026 -0.84374 -0.77094 -0.75012 -0.71335 Alpha occ. eigenvalues -- -0.63079 -0.60863 -0.58870 -0.56834 -0.54618 Alpha occ. eigenvalues -- -0.53603 -0.52432 -0.51746 -0.50948 -0.49401 Alpha occ. eigenvalues -- -0.47809 -0.45320 -0.44454 -0.43163 -0.42760 Alpha occ. eigenvalues -- -0.39662 -0.37471 -0.34335 -0.30769 Alpha virt. eigenvalues -- -0.02966 -0.01455 0.01900 0.03368 0.04589 Alpha virt. eigenvalues -- 0.09499 0.10312 0.14452 0.14637 0.16304 Alpha virt. eigenvalues -- 0.17273 0.18491 0.18960 0.19606 0.20880 Alpha virt. eigenvalues -- 0.21042 0.21277 0.21639 0.21751 0.22594 Alpha virt. eigenvalues -- 0.22825 0.22967 0.23710 0.28006 0.28985 Alpha virt. eigenvalues -- 0.29522 0.30166 0.33150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245088 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169220 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216014 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.830546 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839709 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858858 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847198 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854159 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822208 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.604126 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853280 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828575 Mulliken charges: 1 1 C -0.058813 2 C -0.245088 3 C 0.195504 4 C -0.169220 5 C -0.071537 6 C -0.216014 7 H 0.169454 8 H 0.141140 9 H 0.160291 10 C -0.533991 11 C -0.075333 12 H 0.141142 13 H 0.152802 14 H 0.145841 15 S 1.177792 16 O -0.604126 17 O -0.627991 18 H 0.146720 19 H 0.171425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082327 2 C -0.084798 3 C 0.195504 4 C -0.169220 5 C 0.069605 6 C -0.063212 10 C -0.193111 11 C 0.217228 15 S 1.177792 16 O -0.604126 17 O -0.627991 APT charges: 1 1 C 0.094221 2 C -0.373980 3 C 0.424208 4 C -0.442855 5 C 0.029612 6 C -0.410359 7 H 0.181882 8 H 0.170032 9 H 0.180709 10 C -0.809873 11 C 0.117294 12 H 0.157192 13 H 0.194325 14 H 0.181166 15 S 1.111932 16 O -0.587009 17 O -0.564155 18 H 0.125461 19 H 0.220161 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264254 2 C -0.193271 3 C 0.424208 4 C -0.442855 5 C 0.186803 6 C -0.216033 10 C -0.407831 11 C 0.423921 15 S 1.111932 16 O -0.587009 17 O -0.564155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= 1.4882 Z= 2.2082 Tot= 2.6637 N-N= 3.410572609797D+02 E-N=-6.106986889954D+02 KE=-3.440049702898D+01 Exact polarizability: 130.166 -2.322 123.766 -17.384 -3.524 64.409 Approx polarizability: 99.495 -4.558 122.291 -18.652 2.267 54.314 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 --- -397.0297 -3.5256 -0.0430 -0.0112 0.1772 16.0018 Low frequencies --- 20.6010 64.7589 82.2738 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.5322823 14.9519963 44.2419123 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 -- -397.0296 64.6383 82.2258 Red. masses -- 7.9949 7.7900 5.1662 Frc consts -- 0.7425 0.0192 0.0206 IR Inten -- 29.7720 1.7081 0.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.13 0.07 0.01 0.21 0.04 0.19 2 6 0.02 -0.02 -0.02 0.04 0.00 -0.13 0.20 0.02 0.18 3 6 0.00 -0.02 0.07 0.03 -0.02 -0.10 0.06 -0.04 0.00 4 6 0.02 0.08 0.05 0.06 0.01 -0.01 -0.01 -0.06 -0.08 5 6 0.04 0.00 -0.03 0.16 0.09 0.14 -0.07 -0.07 -0.16 6 6 0.00 0.01 -0.02 0.21 0.12 0.18 0.04 -0.02 -0.02 7 1 -0.05 0.01 -0.07 0.06 -0.06 -0.04 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.15 0.08 0.01 0.33 0.10 0.36 9 1 0.01 -0.03 -0.01 -0.03 -0.04 -0.27 0.31 0.06 0.33 10 6 0.23 -0.01 0.27 0.03 -0.04 -0.11 0.05 -0.08 -0.04 11 6 0.36 0.18 0.25 0.02 -0.02 -0.06 0.00 -0.06 -0.03 12 1 0.03 0.00 -0.04 0.21 0.12 0.24 -0.20 -0.12 -0.32 13 1 0.00 -0.03 -0.03 0.30 0.18 0.32 0.01 -0.02 -0.07 14 1 0.37 0.22 0.35 0.04 -0.01 -0.04 -0.04 -0.07 -0.05 15 16 -0.09 0.00 -0.13 -0.10 0.02 0.03 -0.08 0.02 -0.01 16 8 -0.03 -0.04 -0.02 -0.44 -0.16 0.15 -0.17 0.14 -0.17 17 8 -0.31 -0.12 -0.17 0.08 -0.03 -0.15 -0.08 0.03 0.12 18 1 -0.09 -0.04 -0.14 -0.04 -0.05 -0.11 0.09 -0.04 0.05 19 1 0.19 0.00 0.27 0.02 -0.06 -0.16 0.10 -0.08 -0.02 4 5 6 A A A Frequencies -- 120.8600 170.0729 211.6727 Red. masses -- 6.7927 8.8950 4.6303 Frc consts -- 0.0585 0.1516 0.1222 IR Inten -- 3.3941 1.9388 29.5781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 -0.14 -0.04 -0.08 -0.01 -0.02 -0.07 2 6 0.09 0.03 0.14 -0.08 0.07 0.05 0.00 -0.06 -0.07 3 6 0.04 -0.02 0.14 0.03 0.14 0.10 0.05 -0.05 0.08 4 6 -0.02 -0.01 0.14 0.08 0.11 0.06 -0.08 -0.08 -0.04 5 6 -0.16 0.01 -0.02 0.11 0.05 0.09 -0.03 -0.01 0.05 6 6 -0.20 0.01 -0.17 -0.02 -0.04 -0.02 0.04 0.04 0.09 7 1 -0.07 -0.12 0.03 0.01 0.21 0.04 0.17 0.02 0.22 8 1 -0.03 0.07 -0.08 -0.27 -0.12 -0.20 -0.06 -0.02 -0.18 9 1 0.24 0.06 0.28 -0.12 0.08 0.08 -0.03 -0.09 -0.17 10 6 0.02 -0.08 0.08 0.02 0.17 0.10 0.21 -0.02 0.33 11 6 -0.06 -0.04 0.17 0.03 0.11 -0.08 -0.19 -0.14 -0.18 12 1 -0.24 0.00 -0.06 0.24 0.07 0.18 -0.03 0.01 0.11 13 1 -0.34 0.00 -0.36 -0.02 -0.09 -0.03 0.12 0.11 0.22 14 1 -0.06 -0.01 0.23 0.00 0.04 -0.20 -0.21 -0.18 -0.27 15 16 0.10 0.07 -0.11 0.11 -0.19 0.03 0.00 0.06 -0.02 16 8 -0.20 -0.11 0.04 -0.30 0.07 -0.38 0.00 0.10 -0.05 17 8 0.29 0.02 -0.18 0.07 -0.16 0.16 0.00 0.06 -0.07 18 1 -0.05 -0.09 0.17 0.03 0.19 -0.08 -0.11 -0.05 -0.11 19 1 0.04 -0.09 0.03 0.04 0.20 0.20 0.26 0.02 0.45 7 8 9 A A A Frequencies -- 244.5798 288.8761 300.6549 Red. masses -- 4.0613 12.5961 9.6542 Frc consts -- 0.1431 0.6193 0.5142 IR Inten -- 3.4696 92.7245 30.0083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.14 0.03 0.03 0.05 -0.03 -0.06 -0.04 2 6 0.15 0.04 0.16 0.00 -0.01 0.00 0.05 -0.01 0.08 3 6 0.10 0.02 0.11 -0.05 -0.05 -0.02 0.00 -0.01 0.01 4 6 0.09 0.02 0.10 -0.03 -0.01 0.06 -0.07 0.00 0.01 5 6 0.14 0.04 0.17 -0.05 0.00 0.00 0.02 -0.02 0.10 6 6 -0.04 -0.04 -0.11 -0.05 0.01 -0.03 -0.05 -0.04 0.00 7 1 -0.05 -0.07 -0.09 0.05 -0.19 0.16 -0.08 -0.31 0.01 8 1 -0.15 -0.09 -0.29 0.10 0.07 0.13 -0.06 -0.07 -0.09 9 1 0.28 0.10 0.34 0.03 -0.02 -0.01 0.11 0.03 0.20 10 6 0.00 -0.03 -0.09 -0.06 -0.12 -0.06 -0.01 -0.17 -0.11 11 6 -0.04 -0.05 -0.11 0.07 0.05 0.03 -0.04 0.05 -0.13 12 1 0.28 0.10 0.38 -0.11 -0.01 -0.04 0.13 0.02 0.22 13 1 -0.12 -0.06 -0.23 -0.11 0.01 -0.11 -0.05 -0.03 0.00 14 1 -0.06 -0.11 -0.22 0.21 0.09 0.10 0.05 0.01 -0.20 15 16 -0.14 0.01 -0.01 0.02 -0.07 0.36 0.34 0.06 0.02 16 8 0.07 0.03 0.02 0.04 0.32 -0.17 -0.16 -0.07 0.06 17 8 -0.06 0.00 -0.04 0.02 -0.08 -0.56 -0.43 0.18 -0.02 18 1 -0.08 0.00 -0.14 -0.22 -0.02 -0.23 -0.14 0.14 -0.22 19 1 -0.02 -0.05 -0.17 -0.03 -0.16 -0.17 0.04 -0.25 -0.29 10 11 12 A A A Frequencies -- 351.7640 421.1396 437.3607 Red. masses -- 2.7438 2.6735 2.5410 Frc consts -- 0.2000 0.2794 0.2864 IR Inten -- 14.8243 3.8118 6.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.06 -0.10 -0.01 0.10 -0.01 0.15 2 6 0.04 -0.03 0.01 -0.03 0.06 0.06 -0.09 -0.02 -0.12 3 6 0.06 -0.01 -0.04 0.05 0.16 -0.03 0.01 0.05 -0.06 4 6 0.04 -0.01 -0.03 -0.01 0.14 -0.09 0.06 0.10 0.09 5 6 0.05 0.01 0.00 0.03 -0.01 -0.08 0.07 0.01 0.07 6 6 0.02 -0.02 -0.01 0.04 -0.08 0.09 -0.09 -0.09 -0.11 7 1 0.11 0.43 -0.12 -0.05 -0.35 0.06 0.12 -0.08 0.14 8 1 0.02 -0.02 -0.03 -0.19 -0.19 -0.11 0.30 0.07 0.48 9 1 0.04 -0.01 0.05 -0.13 0.10 0.12 -0.22 -0.04 -0.21 10 6 -0.02 0.23 -0.03 0.12 -0.11 -0.05 0.08 -0.01 0.02 11 6 -0.09 -0.17 0.16 -0.11 0.01 0.10 -0.09 -0.01 -0.02 12 1 0.07 0.02 0.03 0.12 -0.05 -0.16 0.12 0.00 0.06 13 1 0.02 -0.03 -0.02 0.15 -0.10 0.23 -0.31 -0.19 -0.43 14 1 -0.26 -0.05 0.37 -0.31 0.10 0.25 -0.16 -0.02 -0.04 15 16 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.10 0.03 -0.07 0.02 -0.01 -0.02 -0.02 0.01 0.01 18 1 -0.05 -0.46 0.20 -0.03 -0.24 0.18 -0.12 -0.06 -0.04 19 1 -0.18 0.32 0.15 0.35 -0.21 -0.21 0.11 -0.05 -0.09 13 14 15 A A A Frequencies -- 449.1259 493.0755 558.7830 Red. masses -- 2.8767 4.8758 6.7595 Frc consts -- 0.3419 0.6984 1.2435 IR Inten -- 10.1242 1.2409 1.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.10 0.17 0.05 0.23 -0.07 -0.15 2 6 -0.02 -0.02 -0.08 -0.14 0.15 0.01 0.10 0.31 -0.14 3 6 0.15 0.05 0.20 -0.14 0.04 0.14 -0.15 0.06 0.05 4 6 0.11 0.05 0.20 0.17 -0.08 -0.05 -0.15 0.03 0.07 5 6 -0.10 -0.06 -0.10 0.16 0.03 -0.11 -0.01 -0.34 0.11 6 6 0.05 0.02 0.07 0.16 0.05 -0.14 0.23 -0.10 -0.12 7 1 0.01 0.01 -0.01 -0.25 -0.31 0.22 -0.13 0.02 0.10 8 1 -0.08 -0.05 -0.18 -0.17 0.05 0.16 0.10 -0.23 -0.01 9 1 -0.24 -0.12 -0.40 -0.10 0.09 -0.11 0.12 0.31 -0.08 10 6 -0.02 0.04 -0.08 -0.13 -0.12 0.12 -0.13 0.02 0.10 11 6 -0.01 -0.02 -0.02 0.07 -0.22 -0.01 -0.11 0.10 0.08 12 1 -0.35 -0.17 -0.46 0.04 0.05 -0.09 0.00 -0.31 0.12 13 1 0.04 0.04 0.07 0.16 -0.11 -0.18 0.16 0.15 -0.12 14 1 -0.11 -0.14 -0.24 -0.12 -0.17 0.07 -0.06 0.12 0.11 15 16 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 -0.06 0.01 -0.03 -0.04 0.02 -0.01 0.00 0.01 -0.01 18 1 0.01 0.10 0.00 0.14 -0.39 0.06 -0.13 0.12 0.07 19 1 -0.16 0.00 -0.28 0.01 -0.20 -0.05 -0.11 0.03 0.14 16 17 18 A A A Frequencies -- 703.1023 717.2823 749.0958 Red. masses -- 1.4313 1.7412 1.1025 Frc consts -- 0.4169 0.5278 0.3645 IR Inten -- 1.0543 24.7044 9.1770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 0.02 0.01 0.02 0.00 0.01 0.01 2 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 3 6 -0.06 -0.02 -0.11 0.09 0.03 0.14 0.02 0.00 0.03 4 6 0.06 0.03 0.09 -0.10 -0.05 -0.14 -0.02 -0.01 -0.03 5 6 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 0.01 6 6 0.02 0.01 0.02 -0.03 -0.01 -0.04 0.01 0.01 0.01 7 1 0.42 0.01 0.50 0.23 -0.04 0.35 0.14 0.00 0.18 8 1 0.04 0.02 0.08 0.10 0.04 0.12 -0.08 -0.03 -0.12 9 1 0.23 0.12 0.38 -0.07 -0.04 -0.13 -0.06 -0.03 -0.10 10 6 0.02 0.02 0.06 0.00 0.03 0.01 0.00 0.01 0.01 11 6 0.00 -0.01 0.00 0.03 0.03 0.04 -0.02 -0.01 -0.05 12 1 -0.06 -0.03 -0.10 0.23 0.11 0.36 -0.08 -0.04 -0.13 13 1 0.11 0.04 0.15 0.04 0.04 0.08 -0.08 -0.04 -0.13 14 1 -0.04 -0.07 -0.10 -0.12 -0.03 -0.07 0.40 0.27 0.45 15 16 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.03 18 1 0.01 0.04 0.01 0.23 0.07 0.20 -0.40 -0.23 -0.36 19 1 -0.27 -0.05 -0.40 -0.31 -0.07 -0.54 -0.14 -0.03 -0.22 19 20 21 A A A Frequencies -- 812.2248 822.5440 848.4541 Red. masses -- 1.2810 5.8047 2.9545 Frc consts -- 0.4979 2.3139 1.2531 IR Inten -- 31.0635 3.4200 57.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.23 0.25 0.08 0.02 -0.02 0.00 2 6 0.03 0.02 0.05 -0.09 -0.18 0.12 0.05 -0.12 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.05 -0.09 0.04 4 6 -0.02 -0.02 -0.04 -0.10 0.02 0.06 -0.03 0.11 -0.02 5 6 0.03 0.02 0.05 0.02 -0.23 0.05 0.08 0.05 -0.06 6 6 0.03 0.01 0.05 0.27 0.06 -0.20 0.06 0.02 -0.02 7 1 0.16 0.01 0.18 0.28 0.15 -0.12 -0.11 0.13 -0.20 8 1 -0.28 -0.13 -0.42 -0.27 0.15 0.13 0.02 0.02 -0.13 9 1 -0.14 -0.06 -0.21 0.02 -0.22 -0.01 0.13 -0.14 -0.01 10 6 0.00 -0.01 0.02 0.14 0.00 -0.09 -0.06 -0.05 0.05 11 6 0.01 0.02 0.02 -0.11 0.11 0.06 -0.07 0.09 -0.01 12 1 -0.16 -0.07 -0.24 -0.08 -0.16 0.15 0.09 0.01 -0.17 13 1 -0.33 -0.14 -0.47 0.27 -0.05 -0.17 0.01 -0.12 -0.14 14 1 -0.14 -0.06 -0.13 0.01 0.06 -0.03 -0.57 0.01 -0.13 15 16 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.05 -0.02 16 8 0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.11 0.08 17 8 -0.01 0.03 -0.02 0.00 0.03 -0.01 0.00 -0.20 0.02 18 1 0.24 0.10 0.20 -0.12 0.30 0.04 -0.14 -0.15 -0.05 19 1 -0.04 -0.01 -0.03 0.07 0.06 0.02 -0.52 0.00 -0.11 22 23 24 A A A Frequencies -- 883.5217 896.1823 948.3408 Red. masses -- 4.5386 1.5189 1.5142 Frc consts -- 2.0874 0.7188 0.8023 IR Inten -- 42.1819 4.2174 4.0543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.03 -0.04 -0.01 -0.06 0.04 -0.02 0.02 2 6 -0.07 0.16 -0.01 -0.06 -0.05 -0.09 0.01 -0.08 -0.02 3 6 0.02 0.08 -0.08 0.04 0.02 0.07 -0.02 0.02 0.00 4 6 -0.03 -0.12 -0.02 -0.04 -0.02 -0.06 -0.02 -0.01 0.00 5 6 -0.09 -0.11 0.12 0.04 0.01 0.08 0.02 0.04 -0.08 6 6 -0.02 0.01 0.05 0.04 0.02 0.06 0.05 0.02 0.00 7 1 -0.05 -0.03 -0.17 -0.15 -0.07 -0.06 -0.33 -0.30 0.15 8 1 -0.20 -0.09 0.01 0.21 0.11 0.28 -0.03 -0.02 -0.18 9 1 -0.12 0.22 0.13 0.35 0.12 0.50 0.10 -0.04 0.11 10 6 0.13 0.10 -0.09 0.00 0.02 0.00 -0.04 0.09 0.03 11 6 0.09 -0.15 0.01 0.01 0.02 -0.01 -0.06 -0.04 0.09 12 1 -0.23 -0.08 0.13 -0.28 -0.12 -0.37 0.17 0.09 0.12 13 1 -0.22 0.08 -0.18 -0.21 -0.07 -0.31 -0.04 -0.11 -0.15 14 1 0.07 -0.33 -0.31 -0.04 0.05 0.06 0.33 -0.18 -0.21 15 16 0.04 0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.02 0.15 0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.02 -0.25 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.05 -0.05 -0.12 0.09 -0.03 0.07 -0.25 0.46 -0.11 19 1 0.19 -0.01 -0.38 0.06 -0.02 -0.05 0.28 -0.07 -0.19 25 26 27 A A A Frequencies -- 959.3282 961.7530 984.5617 Red. masses -- 1.5470 1.5251 1.6784 Frc consts -- 0.8388 0.8311 0.9586 IR Inten -- 3.2259 2.4122 2.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 0.04 0.05 -0.08 -0.04 -0.13 2 6 0.06 -0.08 0.06 -0.03 -0.05 -0.05 0.06 0.01 0.09 3 6 -0.04 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.00 -0.02 4 6 0.01 0.00 0.00 0.04 0.02 0.03 0.02 0.01 0.02 5 6 0.01 -0.03 0.09 -0.10 -0.08 -0.05 -0.05 -0.03 -0.06 6 6 -0.03 0.00 -0.07 0.02 0.02 0.05 0.07 0.03 0.10 7 1 -0.31 -0.34 0.24 -0.15 -0.11 0.01 0.02 -0.05 0.10 8 1 0.13 0.12 -0.01 -0.17 -0.02 -0.33 0.36 0.17 0.50 9 1 -0.08 -0.16 -0.23 0.22 0.03 0.24 -0.21 -0.11 -0.33 10 6 -0.04 0.11 0.03 -0.01 0.03 0.01 -0.02 0.01 0.00 11 6 0.03 0.03 -0.04 0.04 0.03 -0.08 0.01 0.00 -0.01 12 1 -0.25 -0.11 -0.21 0.24 0.10 0.47 0.16 0.07 0.25 13 1 0.16 0.19 0.24 -0.18 0.04 -0.22 -0.27 -0.10 -0.39 14 1 -0.19 0.09 0.09 -0.24 0.16 0.19 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 0.15 -0.21 0.08 0.14 -0.38 0.04 0.00 -0.05 -0.01 19 1 0.37 -0.08 -0.22 0.12 -0.03 -0.07 0.09 0.00 0.03 28 29 30 A A A Frequencies -- 1023.6513 1067.0895 1107.3643 Red. masses -- 1.3539 1.3127 1.7888 Frc consts -- 0.8359 0.8807 1.2924 IR Inten -- 120.1341 4.6790 5.2942 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.16 -0.02 2 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.05 0.00 0.00 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.03 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.12 0.09 7 1 0.46 -0.03 0.56 0.03 -0.01 0.04 -0.05 -0.03 0.01 8 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.05 0.27 -0.12 9 1 0.09 0.01 0.08 0.00 0.00 -0.01 0.51 -0.13 -0.31 10 6 -0.09 -0.02 -0.09 0.00 0.01 -0.01 0.00 0.02 0.01 11 6 0.00 0.02 0.01 0.08 0.02 0.07 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.03 -0.02 -0.01 0.47 -0.23 -0.27 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.01 -0.32 0.11 14 1 -0.02 0.02 0.01 -0.42 -0.23 -0.40 0.05 -0.02 -0.03 15 16 0.00 0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 16 8 -0.01 0.03 0.03 0.01 -0.05 -0.04 0.00 0.01 0.00 17 8 -0.02 -0.06 0.00 0.03 0.05 0.02 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.53 -0.31 -0.44 -0.03 0.04 -0.01 19 1 0.40 0.06 0.52 0.05 0.00 0.02 0.05 -0.01 -0.04 31 32 33 A A A Frequencies -- 1167.9482 1187.7054 1194.6667 Red. masses -- 1.3498 12.0135 1.0588 Frc consts -- 1.0848 9.9848 0.8904 IR Inten -- 7.0526 204.4633 1.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.04 0.05 -0.05 -0.01 0.04 0.01 0.02 0.03 -0.02 5 6 0.00 -0.07 0.03 0.01 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.02 0.02 0.02 -0.01 -0.02 -0.03 0.02 8 1 0.29 0.40 -0.32 0.09 0.14 -0.10 -0.31 -0.43 0.34 9 1 -0.28 0.05 0.17 -0.07 0.03 0.08 0.23 -0.10 -0.13 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 11 6 0.00 -0.04 0.02 -0.05 -0.08 -0.05 -0.01 0.00 0.01 12 1 0.27 -0.16 -0.15 0.19 -0.09 -0.10 0.25 -0.07 -0.15 13 1 -0.15 0.53 -0.06 -0.05 0.18 -0.02 -0.17 0.62 -0.07 14 1 0.15 -0.09 -0.08 0.22 0.06 0.18 0.03 0.00 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.36 0.17 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.09 -0.41 -0.35 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.06 -0.30 0.02 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 0.31 0.20 0.24 -0.01 0.04 0.00 19 1 -0.17 0.02 0.09 0.00 0.03 0.12 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1273.5062 1310.6546 1321.3893 Red. masses -- 1.3202 1.1661 1.1851 Frc consts -- 1.2615 1.1803 1.2191 IR Inten -- 1.4712 19.5886 29.6236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.02 0.01 -0.03 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.03 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.03 0.03 -0.04 0.05 0.01 4 6 0.05 0.06 -0.06 -0.02 -0.05 0.03 -0.05 0.02 0.02 5 6 0.01 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.01 6 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.05 -0.03 7 1 0.09 0.11 -0.06 0.26 0.43 -0.24 0.15 0.25 -0.13 8 1 0.05 0.05 -0.05 0.14 0.16 -0.14 -0.03 -0.08 0.04 9 1 0.57 -0.24 -0.31 0.06 -0.01 -0.04 0.10 -0.06 -0.05 10 6 0.00 -0.03 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.16 0.32 0.06 0.01 -0.04 0.21 -0.06 -0.12 13 1 -0.04 0.09 0.00 -0.05 0.21 -0.03 0.07 -0.16 0.00 14 1 0.10 -0.05 -0.03 -0.24 0.10 0.17 0.44 -0.19 -0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.05 0.21 -0.04 0.15 -0.55 0.14 19 1 -0.07 0.00 0.02 0.50 -0.20 -0.34 0.21 -0.10 -0.15 37 38 39 A A A Frequencies -- 1361.1477 1382.9800 1450.1115 Red. masses -- 1.9328 1.9503 6.5229 Frc consts -- 2.1098 2.1978 8.0815 IR Inten -- 5.4863 12.7185 14.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.14 -0.04 -0.02 0.18 -0.04 2 6 0.08 -0.10 -0.03 0.06 -0.02 -0.03 0.18 -0.16 -0.07 3 6 -0.05 0.10 0.01 0.04 -0.09 0.00 -0.13 0.34 -0.01 4 6 0.06 0.05 -0.07 0.07 0.06 -0.06 -0.22 -0.24 0.22 5 6 -0.09 -0.04 0.08 0.05 -0.02 -0.02 0.21 0.04 -0.16 6 6 -0.03 0.07 0.00 -0.03 -0.12 0.06 -0.05 -0.16 0.08 7 1 0.14 0.25 -0.11 0.05 0.18 -0.10 0.05 0.03 -0.02 8 1 -0.23 -0.32 0.25 -0.13 -0.08 0.12 -0.25 -0.20 0.23 9 1 -0.17 0.01 0.11 -0.43 0.17 0.24 -0.06 -0.01 0.05 10 6 -0.05 -0.04 0.03 -0.07 -0.01 0.05 0.06 -0.02 -0.03 11 6 0.05 -0.08 0.00 -0.06 0.05 0.03 0.04 0.00 -0.03 12 1 0.15 -0.11 -0.07 -0.45 0.14 0.26 -0.03 0.05 0.01 13 1 0.11 -0.42 0.05 -0.09 0.14 0.02 -0.17 0.40 0.00 14 1 -0.24 0.07 0.21 0.25 -0.06 -0.18 -0.21 0.04 0.11 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 0.40 -0.12 0.00 -0.17 0.06 0.03 -0.11 0.01 19 1 0.13 -0.10 -0.10 0.25 -0.14 -0.16 -0.22 0.11 0.10 40 41 42 A A A Frequencies -- 1564.6758 1644.2123 1655.8478 Red. masses -- 8.2460 9.6445 9.8680 Frc consts -- 11.8945 15.3620 15.9412 IR Inten -- 114.8377 88.2823 18.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.07 0.00 0.04 -0.01 0.31 0.20 -0.27 2 6 0.14 0.02 -0.10 -0.08 0.01 0.05 -0.28 -0.10 0.22 3 6 -0.24 -0.22 0.20 0.41 0.08 -0.25 -0.25 -0.04 0.15 4 6 -0.27 0.42 0.03 -0.34 0.25 0.12 -0.02 0.05 -0.01 5 6 0.14 -0.09 -0.06 -0.08 0.13 0.02 -0.24 0.26 0.09 6 6 -0.06 0.06 0.02 0.13 -0.18 -0.04 0.20 -0.36 -0.02 7 1 0.13 -0.12 0.15 -0.15 0.14 0.01 0.11 -0.10 -0.03 8 1 -0.07 0.00 0.04 0.07 0.10 -0.07 0.17 -0.06 -0.10 9 1 -0.21 0.12 0.09 0.11 -0.06 -0.04 -0.09 -0.14 0.09 10 6 0.15 0.10 -0.17 -0.29 -0.09 0.21 0.21 0.05 -0.14 11 6 0.16 -0.28 -0.08 0.24 -0.25 -0.07 0.04 -0.05 -0.01 12 1 -0.23 0.04 0.12 -0.06 0.10 0.00 -0.01 0.17 -0.05 13 1 -0.07 0.10 0.01 0.07 0.06 -0.07 0.16 -0.12 -0.07 14 1 0.09 -0.16 0.07 -0.07 -0.12 0.12 0.02 -0.02 0.01 15 16 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.04 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.09 0.00 0.16 0.04 -0.12 0.03 0.00 -0.02 19 1 0.14 0.09 0.00 0.01 -0.18 0.00 -0.01 0.12 0.00 43 44 45 A A A Frequencies -- 1733.3601 2706.8974 2722.3748 Red. masses -- 9.6213 1.0959 1.0954 Frc consts -- 17.0319 4.7313 4.7833 IR Inten -- 41.8407 38.6186 47.9325 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.10 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.03 0.25 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.30 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.46 0.49 0.42 8 1 0.00 -0.26 0.08 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.05 -0.18 0.03 0.00 0.00 0.00 -0.01 -0.07 0.03 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.04 -0.04 0.07 0.00 0.00 0.00 12 1 -0.09 -0.13 0.10 0.00 -0.04 0.02 0.00 -0.01 0.00 13 1 -0.06 -0.23 0.11 0.01 0.00 -0.01 0.01 0.00 0.00 14 1 -0.01 -0.02 0.01 -0.02 0.53 -0.27 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 0.52 -0.04 -0.61 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.14 0.55 -0.19 46 47 48 A A A Frequencies -- 2744.9987 2747.9916 2757.2404 Red. masses -- 1.0702 1.0697 1.0717 Frc consts -- 4.7511 4.7595 4.8004 IR Inten -- 58.3129 47.8824 66.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.02 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.07 0.05 8 1 0.37 -0.38 -0.14 -0.42 0.43 0.15 -0.24 0.25 0.09 9 1 0.06 0.36 -0.14 -0.05 -0.32 0.13 0.11 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.07 0.59 -0.23 0.07 0.63 -0.25 0.01 0.11 -0.04 13 1 -0.29 -0.06 0.22 -0.09 -0.02 0.06 0.38 0.07 -0.28 14 1 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.13 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.05 0.07 0.00 -0.09 19 1 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.06 0.02 49 50 51 A A A Frequencies -- 2759.2930 2766.4302 2780.3892 Red. masses -- 1.0552 1.0769 1.0524 Frc consts -- 4.7335 4.8560 4.7932 IR Inten -- 209.0482 177.9197 154.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 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 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.05 -0.01 0.04 0.00 0.00 0.00 7 1 0.02 -0.03 -0.02 0.07 -0.08 -0.06 -0.33 0.39 0.29 8 1 -0.13 0.14 0.05 0.24 -0.25 -0.09 0.06 -0.06 -0.02 9 1 0.03 0.19 -0.08 -0.04 -0.27 0.11 -0.02 -0.11 0.05 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 12 1 0.00 0.01 0.00 0.03 0.30 -0.12 0.01 0.05 -0.02 13 1 -0.08 -0.02 0.06 0.62 0.12 -0.46 0.06 0.01 -0.04 14 1 0.01 0.66 -0.38 0.00 0.15 -0.08 0.00 0.09 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.36 -0.01 0.44 -0.08 0.00 0.09 -0.05 0.00 0.06 19 1 0.01 0.06 -0.02 0.02 0.13 -0.04 -0.15 -0.73 0.21 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1094.304472240.720752600.46924 X 0.99945 -0.01482 -0.02960 Y 0.01365 0.99914 -0.03923 Z 0.03016 0.03881 0.99879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07915 0.03865 0.03331 Rotational constants (GHZ): 1.64921 0.80543 0.69401 1 imaginary frequencies ignored. Zero-point vibrational energy 346397.5 (Joules/Mol) 82.79100 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.00 118.30 173.89 244.70 304.55 (Kelvin) 351.90 415.63 432.57 506.11 605.93 629.26 646.19 709.42 803.96 1011.61 1032.01 1077.78 1168.61 1183.46 1220.73 1271.19 1289.40 1364.45 1380.26 1383.75 1416.56 1472.80 1535.30 1593.25 1680.41 1708.84 1718.86 1832.29 1885.74 1901.18 1958.39 1989.80 2086.38 2251.22 2365.65 2382.39 2493.92 3894.62 3916.89 3949.44 3953.74 3967.05 3970.00 3980.27 4000.35 Zero-point correction= 0.131936 (Hartree/Particle) Thermal correction to Energy= 0.142152 Thermal correction to Enthalpy= 0.143096 Thermal correction to Gibbs Free Energy= 0.095878 Sum of electronic and zero-point Energies= 0.127121 Sum of electronic and thermal Energies= 0.137337 Sum of electronic and thermal Enthalpies= 0.138282 Sum of electronic and thermal Free Energies= 0.091063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.202 38.215 99.379 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 87.424 32.253 27.880 Vibration 1 0.597 1.971 4.310 Vibration 2 0.600 1.961 3.837 Vibration 3 0.609 1.932 3.087 Vibration 4 0.625 1.879 2.435 Vibration 5 0.643 1.823 2.029 Vibration 6 0.660 1.772 1.769 Vibration 7 0.685 1.694 1.481 Vibration 8 0.693 1.672 1.413 Vibration 9 0.728 1.572 1.158 Vibration 10 0.784 1.424 0.888 Vibration 11 0.798 1.389 0.835 Vibration 12 0.808 1.363 0.798 Vibration 13 0.849 1.265 0.676 Vibration 14 0.914 1.121 0.526 Q Log10(Q) Ln(Q) Total Bot 0.793032D-44 -44.100709 -101.545636 Total V=0 0.384983D+17 16.585442 38.189391 Vib (Bot) 0.102481D-57 -57.989359 -133.525433 Vib (Bot) 1 0.319296D+01 0.504193 1.160947 Vib (Bot) 2 0.250373D+01 0.398588 0.917783 Vib (Bot) 3 0.169052D+01 0.228021 0.525038 Vib (Bot) 4 0.118491D+01 0.073686 0.169668 Vib (Bot) 5 0.937687D+00 -0.027942 -0.064339 Vib (Bot) 6 0.800019D+00 -0.096900 -0.223120 Vib (Bot) 7 0.662396D+00 -0.178882 -0.411892 Vib (Bot) 8 0.632308D+00 -0.199071 -0.458378 Vib (Bot) 9 0.523897D+00 -0.280754 -0.646461 Vib (Bot) 10 0.416575D+00 -0.380306 -0.875688 Vib (Bot) 11 0.396089D+00 -0.402207 -0.926117 Vib (Bot) 12 0.382095D+00 -0.417828 -0.962085 Vib (Bot) 13 0.335365D+00 -0.474482 -1.092535 Vib (Bot) 14 0.278474D+00 -0.555215 -1.278430 Vib (V=0) 0.497499D+03 2.696792 6.209594 Vib (V=0) 1 0.373187D+01 0.571926 1.316909 Vib (V=0) 2 0.305317D+01 0.484751 1.116181 Vib (V=0) 3 0.226292D+01 0.354668 0.816654 Vib (V=0) 4 0.178608D+01 0.251902 0.580026 Vib (V=0) 5 0.156266D+01 0.193866 0.446393 Vib (V=0) 6 0.144341D+01 0.159391 0.367011 Vib (V=0) 7 0.132992D+01 0.123826 0.285119 Vib (V=0) 8 0.130611D+01 0.115980 0.267054 Vib (V=0) 9 0.122420D+01 0.087853 0.202289 Vib (V=0) 10 0.115080D+01 0.060998 0.140454 Vib (V=0) 11 0.113788D+01 0.056095 0.129164 Vib (V=0) 12 0.112928D+01 0.052803 0.121583 Vib (V=0) 13 0.110205D+01 0.042203 0.097176 Vib (V=0) 14 0.107232D+01 0.030324 0.069823 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903931D+06 5.956135 13.714508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001668 -0.000011074 -0.000001141 2 6 -0.000001327 0.000002736 -0.000000105 3 6 0.000011822 -0.000008068 -0.000003704 4 6 0.000001052 0.000005265 -0.000003290 5 6 -0.000001118 -0.000004131 -0.000000878 6 6 -0.000001388 0.000009674 -0.000001084 7 1 -0.000002590 -0.000004502 0.000005862 8 1 0.000000403 0.000001581 0.000000188 9 1 0.000001988 -0.000000455 0.000003674 10 6 0.002018331 0.002358680 0.004622025 11 6 -0.000393404 0.000151010 -0.000571607 12 1 0.000000416 0.000003012 0.000000803 13 1 -0.000000777 -0.000001092 -0.000000785 14 1 0.000002795 -0.000000090 0.000002607 15 16 -0.002039607 -0.002357125 -0.004625044 16 8 0.000003383 0.000004254 -0.000003100 17 8 0.000395273 -0.000165865 0.000579295 18 1 0.000002591 0.000006032 0.000000461 19 1 0.000000491 0.000010156 -0.000004176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625044 RMS 0.001052413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005326176 RMS 0.000587696 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 --- 0.00581 0.00735 0.00874 0.01100 0.01738 Eigenvalues --- 0.01961 0.02217 0.02290 0.02478 0.02675 Eigenvalues --- 0.03018 0.03057 0.03984 0.04167 0.04563 Eigenvalues --- 0.06409 0.07388 0.08659 0.08967 0.09905 Eigenvalues --- 0.10303 0.10800 0.10943 0.11158 0.11248 Eigenvalues --- 0.14405 0.14812 0.15012 0.16502 0.19426 Eigenvalues --- 0.25590 0.26231 0.26273 0.26758 0.27190 Eigenvalues --- 0.27518 0.27851 0.28061 0.28669 0.35547 Eigenvalues --- 0.40488 0.42006 0.44919 0.46814 0.52186 Eigenvalues --- 0.63947 0.66705 0.68513 0.718411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 65.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55947 0.00001 0.00000 -0.00001 -0.00001 2.55947 R2 2.73527 0.00003 0.00000 0.00003 0.00003 2.73530 R3 2.05974 0.00000 0.00000 -0.00001 -0.00001 2.05973 R4 2.76094 -0.00001 0.00000 0.00000 0.00000 2.76095 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834 R6 2.75393 -0.00011 0.00000 0.00000 0.00000 2.75393 R7 2.59363 0.00000 0.00000 -0.00003 -0.00003 2.59359 R8 2.75244 -0.00001 0.00000 0.00000 0.00000 2.75244 R9 2.59853 -0.00010 0.00000 -0.00002 -0.00002 2.59852 R10 2.56021 0.00001 0.00000 -0.00001 -0.00001 2.56020 R11 2.06033 0.00000 0.00000 0.00001 0.00001 2.06035 R12 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 R13 2.04268 -0.00001 0.00000 -0.00002 -0.00002 2.04267 R14 4.57477 -0.00533 0.00000 0.00000 0.00000 4.57477 R15 2.04202 -0.00001 0.00000 -0.00003 -0.00003 2.04199 R16 2.04869 0.00000 0.00000 0.00001 0.00001 2.04870 R17 3.77945 0.00052 0.00000 0.00000 0.00000 3.77945 R18 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 R19 2.68871 -0.00001 0.00000 -0.00001 -0.00001 2.68870 R20 2.74888 0.00001 0.00000 0.00000 0.00000 2.74888 A1 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A2 2.12058 0.00000 0.00000 0.00002 0.00002 2.12060 A3 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 A4 2.12199 -0.00003 0.00000 0.00000 0.00000 2.12199 A5 2.11852 0.00002 0.00000 0.00001 0.00001 2.11853 A6 2.04267 0.00002 0.00000 -0.00001 -0.00001 2.04266 A7 2.05071 0.00003 0.00000 0.00000 0.00000 2.05071 A8 2.10196 0.00011 0.00000 0.00000 0.00000 2.10197 A9 2.12416 -0.00015 0.00000 -0.00001 -0.00001 2.12415 A10 2.06408 0.00004 0.00000 0.00000 0.00000 2.06408 A11 2.10800 -0.00028 0.00000 -0.00001 -0.00001 2.10799 A12 2.10339 0.00022 0.00000 0.00002 0.00002 2.10341 A13 2.12323 -0.00004 0.00000 0.00000 0.00000 2.12323 A14 2.04335 0.00002 0.00000 -0.00001 -0.00001 2.04334 A15 2.11654 0.00002 0.00000 0.00000 0.00000 2.11654 A16 2.09722 0.00000 0.00000 0.00000 0.00000 2.09721 A17 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 A18 2.12708 0.00000 0.00000 0.00002 0.00002 2.12710 A19 2.15163 0.00000 0.00000 0.00003 0.00003 2.15166 A20 2.12273 0.00000 0.00000 0.00003 0.00003 2.12276 A21 1.96613 0.00000 0.00000 -0.00006 -0.00006 1.96607 A22 2.12773 0.00003 0.00000 -0.00001 -0.00001 2.12772 A23 1.73354 -0.00049 0.00000 0.00019 0.00019 1.73373 A24 2.15476 0.00001 0.00000 0.00008 0.00008 2.15483 A25 1.70661 0.00040 0.00000 -0.00009 -0.00009 1.70653 A26 1.98298 -0.00002 0.00000 -0.00007 -0.00007 1.98291 A27 1.43753 -0.00001 0.00000 -0.00011 -0.00011 1.43742 A28 2.29142 0.00000 0.00000 -0.00003 -0.00003 2.29139 A29 2.14598 -0.00067 0.00000 -0.00012 -0.00012 2.14586 D1 -0.01487 -0.00003 0.00000 -0.00010 -0.00010 -0.01497 D2 3.13064 -0.00005 0.00000 -0.00014 -0.00014 3.13050 D3 3.13185 0.00001 0.00000 -0.00004 -0.00004 3.13181 D4 -0.00582 -0.00002 0.00000 -0.00009 -0.00009 -0.00592 D5 0.00326 0.00002 0.00000 -0.00011 -0.00011 0.00315 D6 -3.13186 0.00003 0.00000 -0.00007 -0.00007 -3.13193 D7 3.13992 -0.00001 0.00000 -0.00016 -0.00016 3.13976 D8 0.00480 -0.00001 0.00000 -0.00012 -0.00012 0.00467 D9 -0.00161 -0.00001 0.00000 0.00025 0.00025 -0.00135 D10 3.02114 -0.00011 0.00000 0.00024 0.00024 3.02138 D11 3.13623 0.00001 0.00000 0.00030 0.00030 3.13653 D12 -0.12421 -0.00008 0.00000 0.00028 0.00028 -0.12392 D13 0.02830 0.00006 0.00000 -0.00021 -0.00021 0.02809 D14 3.03749 0.00001 0.00000 -0.00015 -0.00015 3.03734 D15 -2.99285 0.00014 0.00000 -0.00020 -0.00020 -2.99304 D16 0.01635 0.00009 0.00000 -0.00014 -0.00014 0.01621 D17 2.82439 0.00004 0.00000 0.00009 0.00009 2.82447 D18 0.01549 0.00004 0.00000 0.00009 0.00009 0.01558 D19 -0.44114 -0.00004 0.00000 0.00007 0.00007 -0.44107 D20 3.03315 -0.00004 0.00000 0.00008 0.00008 3.03323 D21 -0.04082 -0.00007 0.00000 0.00002 0.00002 -0.04080 D22 3.11362 -0.00004 0.00000 0.00004 0.00004 3.11366 D23 -3.05038 0.00002 0.00000 -0.00004 -0.00004 -3.05042 D24 0.10406 0.00004 0.00000 -0.00001 -0.00001 0.10405 D25 -2.91195 0.00021 0.00000 0.00012 0.00012 -2.91182 D26 -1.07411 0.00037 0.00000 0.00015 0.00015 -1.07396 D27 0.44377 0.00004 0.00000 0.00015 0.00015 0.44392 D28 0.09427 0.00014 0.00000 0.00018 0.00018 0.09445 D29 1.93211 0.00031 0.00000 0.00020 0.00020 1.93231 D30 -2.83320 -0.00003 0.00000 0.00021 0.00021 -2.83299 D31 0.02514 0.00003 0.00000 0.00015 0.00015 0.02529 D32 -3.12318 0.00002 0.00000 0.00011 0.00011 -3.12308 D33 -3.12983 0.00000 0.00000 0.00012 0.00012 -3.12971 D34 0.00503 0.00000 0.00000 0.00008 0.00008 0.00511 D35 0.69956 0.00005 0.00000 -0.00022 -0.00022 0.69934 D36 2.86847 0.00007 0.00000 -0.00021 -0.00021 2.86826 D37 -1.44369 0.00001 0.00000 -0.00028 -0.00028 -1.44397 D38 -1.76217 0.00000 0.00000 0.00005 0.00005 -1.76212 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.237353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4474 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.461 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3725 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4565 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3751 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3548 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0809 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4209 -DE/DX = -0.0053 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0841 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0 -DE/DX = 0.0005 ! ! R18 R(11,18) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4228 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4546 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8078 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5004 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6912 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.581 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3821 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0365 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4971 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4337 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.7052 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.2632 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7797 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5156 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6519 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0751 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2688 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1617 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9646 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8726 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.2794 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.6237 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.6509 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.9099 -DE/DX = 0.0 ! ! A23 A(4,11,17) 99.3244 -DE/DX = -0.0005 ! ! A24 A(4,11,18) 123.4584 -DE/DX = 0.0 ! ! A25 A(14,11,17) 97.7818 -DE/DX = 0.0004 ! ! A26 A(14,11,18) 113.6163 -DE/DX = 0.0 ! ! A27 A(17,11,18) 82.3642 -DE/DX = 0.0 ! ! A28 A(16,15,17) 131.2888 -DE/DX = 0.0 ! ! A29 A(11,17,15) 122.9557 -DE/DX = -0.0007 ! ! D1 D(6,1,2,3) -0.852 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3725 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) 179.4418 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3336 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1869 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4422 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9039 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2748 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0921 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0988 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.6926 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.1165 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 1.6213 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) 174.0355 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.4775 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) 0.9367 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 161.8254 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 0.8875 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -25.2755 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 173.7867 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.3388 -DE/DX = -0.0001 ! ! D22 D(3,4,5,12) 178.3971 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.7739 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.962 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.8422 -DE/DX = 0.0002 ! ! D26 D(3,4,11,17) -61.5417 -DE/DX = 0.0004 ! ! D27 D(3,4,11,18) 25.4262 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.4011 -DE/DX = 0.0001 ! ! D29 D(5,4,11,17) 110.7017 -DE/DX = 0.0003 ! ! D30 D(5,4,11,18) -162.3304 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4405 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3261 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2882 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 40.082 -DE/DX = 0.0001 ! ! D36 D(14,11,17,15) 164.3511 -DE/DX = 0.0001 ! ! D37 D(18,11,17,15) -82.7174 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) -100.9651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.969141559,-0.9463793823,0.2102320072|C,-1 .7717385011,-1.514354757,-0.0691816065|C,-0.6048842042,-0.7073303525,- 0.4181298718|C,-0.7748713723,0.7395007257,-0.4575986096|C,-2.078684349 9,1.2903880355,-0.1139916367|C,-3.1300963396,0.4919475296,0.190174474| H,1.4516903839,-0.8240154258,-1.0793351318|H,-3.8410642216,-1.55016965 35,0.4616545264|H,-1.6375867144,-2.5950567483,-0.0469466108|C,0.628474 4038,-1.292799263,-0.5587670755|C,0.3030560878,1.5694673527,-0.6578143 567|H,-2.1768679106,2.3761953878,-0.1237982223|H,-4.1094056895,0.89887 59953,0.4307862145|H,0.2434448675,2.6380390476,-0.4848497994|S,1.51144 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000139,-0.00000967,0.00000108,0.00000259,0.00000450,-0.00000586,-0.000 00040,-0.00000158,-0.00000019,-0.00000199,0.00000046,-0.00000367,-0.00 201833,-0.00235868,-0.00462203,0.00039340,-0.00015101,0.00057161,-0.00 000042,-0.00000301,-0.00000080,0.00000078,0.00000109,0.00000079,-0.000 00279,0.00000009,-0.00000261,0.00203961,0.00235712,0.00462504,-0.00000 338,-0.00000425,0.00000310,-0.00039527,0.00016586,-0.00057929,-0.00000 259,-0.00000603,-0.00000046,-0.00000049,-0.00001016,0.00000418|||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) 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 Tue Feb 20 12:20:55 2018.