Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8768. 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\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 -3.23057 -0.83543 -0.05988 C -1.95747 -1.39408 -0.18145 C -0.83789 -0.56946 -0.38584 C -1.01194 0.82702 -0.44585 C -2.2928 1.38009 -0.32005 C -3.40122 0.55156 -0.13547 H 0.73729 -1.24431 -1.66149 H -4.09421 -1.4814 0.09294 H -1.83416 -2.47399 -0.12554 C 0.50507 -1.17073 -0.57556 C 0.19401 1.71036 -0.59462 H -2.42525 2.46061 -0.36418 H -4.39591 0.98411 -0.04495 H 0.00153 2.76646 -0.31717 S 2.35519 -0.39434 0.74852 O 3.41806 -0.43035 -0.25902 O 1.58775 1.09848 0.70271 H 0.62105 1.67824 -1.61547 H 0.55708 -2.21153 -0.20537 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) 2.4039 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) 108.3784 estimate D2E/DX2 ! ! A24 A(4,11,18) 112.5772 estimate D2E/DX2 ! ! A25 A(14,11,17) 104.4814 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9867 estimate D2E/DX2 ! ! A27 A(17,11,18) 108.6913 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.5533 estimate D2E/DX2 ! ! A29 A(11,17,15) 127.458 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) -46.4292 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) 131.3198 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) 62.2868 estimate D2E/DX2 ! ! D36 D(14,11,17,15) -176.6005 estimate D2E/DX2 ! ! D37 D(18,11,17,15) -60.3619 estimate D2E/DX2 ! ! D38 D(16,15,17,11) 79.4815 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 -3.230574 -0.835434 -0.059879 2 6 0 -1.957472 -1.394076 -0.181445 3 6 0 -0.837887 -0.569457 -0.385836 4 6 0 -1.011941 0.827019 -0.445853 5 6 0 -2.292798 1.380094 -0.320050 6 6 0 -3.401216 0.551564 -0.135470 7 1 0 0.737290 -1.244310 -1.661485 8 1 0 -4.094211 -1.481397 0.092945 9 1 0 -1.834164 -2.473987 -0.125536 10 6 0 0.505065 -1.170729 -0.575561 11 6 0 0.194006 1.710362 -0.594619 12 1 0 -2.425252 2.460612 -0.364179 13 1 0 -4.395908 0.984109 -0.044954 14 1 0 0.001527 2.766463 -0.317172 15 16 0 2.355194 -0.394342 0.748517 16 8 0 3.418058 -0.430349 -0.259019 17 8 0 1.587753 1.098485 0.702715 18 1 0 0.621048 1.678243 -1.615468 19 1 0 0.557082 -2.211528 -0.205368 --------------------------------------------------------------------- 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 5.661172 4.523647 3.393109 3.775691 5.088643 16 O 6.663936 5.461786 4.260105 4.608771 5.991269 17 O 5.247654 4.423033 3.138583 2.855050 4.022938 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 5.900205 3.024594 6.573149 4.758110 2.403942 16 O 6.890712 3.133043 7.593600 5.637384 3.022232 17 O 5.088368 3.435319 6.269954 5.015782 2.820556 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 3.302200 5.678161 6.935928 4.082417 0.000000 16 O 3.884557 6.520198 7.943839 4.679281 1.464959 17 O 2.000000 4.370110 6.031276 2.517625 1.679165 18 H 1.107036 3.384933 5.302658 1.803774 3.590445 19 H 3.957848 5.545127 5.896604 5.010143 2.728602 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.756245 2.577714 0.000000 19 H 3.370557 3.583725 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 3.115601 -1.007390 -0.275203 2 6 0 1.837054 -1.504658 -0.018902 3 6 0 0.779117 -0.625656 0.269833 4 6 0 1.018531 0.762389 0.277281 5 6 0 2.304141 1.253652 0.016169 6 6 0 3.352707 0.371677 -0.251691 7 1 0 -0.693936 -1.200602 1.706301 8 1 0 3.931721 -1.695187 -0.492861 9 1 0 1.662227 -2.578766 -0.035186 10 6 0 -0.564188 -1.160860 0.601693 11 6 0 -0.128087 1.702793 0.517369 12 1 0 2.486957 2.327699 0.019845 13 1 0 4.351912 0.756369 -0.447398 14 1 0 0.082453 2.742859 0.195950 15 16 0 -2.497596 -0.329294 -0.559930 16 8 0 -3.459257 -0.295291 0.544677 17 8 0 -1.665292 1.127608 -0.625505 18 1 0 -0.456022 1.711960 1.574679 19 1 0 -0.696633 -2.205859 0.264874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3162298 0.5635732 0.4863966 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 329.3705335488 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) = 0.746034977402E-01 A.U. after 24 cycles NFock= 23 Conv=0.36D-08 -V/T= 1.0022 ********************************************************************** 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 -- -1.12753 -1.10769 -1.00197 -0.98388 -0.95899 Alpha occ. eigenvalues -- -0.89068 -0.84035 -0.78340 -0.75843 -0.71882 Alpha occ. eigenvalues -- -0.62991 -0.59189 -0.57783 -0.56368 -0.54094 Alpha occ. eigenvalues -- -0.52680 -0.51908 -0.51473 -0.49555 -0.48557 Alpha occ. eigenvalues -- -0.46753 -0.45552 -0.44668 -0.43089 -0.39642 Alpha occ. eigenvalues -- -0.37351 -0.36880 -0.35584 -0.30725 Alpha virt. eigenvalues -- -0.04840 -0.02142 0.00521 0.01823 0.03514 Alpha virt. eigenvalues -- 0.05467 0.08853 0.12074 0.14404 0.16354 Alpha virt. eigenvalues -- 0.16656 0.17230 0.17430 0.17876 0.18276 Alpha virt. eigenvalues -- 0.18385 0.19532 0.19836 0.20414 0.20591 Alpha virt. eigenvalues -- 0.21301 0.21528 0.21888 0.21955 0.22062 Alpha virt. eigenvalues -- 0.22330 0.24757 0.25510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057707 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790960 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199995 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.076721 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215062 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 0.826119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858306 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.595504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.829940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858897 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 0.845115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868866 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.811543 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641886 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699645 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858785 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 0.859545 Mulliken charges: 1 1 C -0.057707 2 C -0.267061 3 C 0.209040 4 C -0.199995 5 C -0.076721 6 C -0.215062 7 H 0.173881 8 H 0.141694 9 H 0.161658 10 C -0.595504 11 C 0.170060 12 H 0.141103 13 H 0.154885 14 H 0.131134 15 S 1.188457 16 O -0.641886 17 O -0.699645 18 H 0.141215 19 H 0.140455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083987 2 C -0.105403 3 C 0.209040 4 C -0.199995 5 C 0.064382 6 C -0.060178 10 C -0.281167 11 C 0.442409 15 S 1.188457 16 O -0.641886 17 O -0.699645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9287 Y= -0.1711 Z= -1.0882 Tot= 4.0802 N-N= 3.293705335488D+02 E-N=-5.883967109830D+02 KE=-3.375479977364D+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 0.005679155 -0.006398974 -0.000310241 2 6 -0.010472318 -0.001547749 0.003989790 3 6 0.036907888 -0.003524730 -0.000684160 4 6 0.038828918 0.011590940 0.006227830 5 6 -0.007995819 0.001870503 0.004870759 6 6 0.002637958 0.008273437 -0.001698581 7 1 0.011969962 0.012631713 0.017136861 8 1 -0.000332059 -0.000129203 -0.000117842 9 1 0.000356272 0.000091887 -0.000015377 10 6 0.006305988 -0.016744712 0.016563193 11 6 -0.005067748 -0.022339335 0.014759372 12 1 -0.000452762 0.000124825 0.000123543 13 1 0.000266228 -0.000023317 -0.000316289 14 1 0.015297022 -0.012069636 0.012899083 15 16 -0.077441874 0.047475601 -0.072288046 16 8 -0.008234600 -0.006529438 0.014863968 17 8 -0.026606522 -0.012636792 -0.033206282 18 1 0.015967292 -0.010226424 0.017890681 19 1 0.002387019 0.010111404 -0.000688261 ------------------------------------------------------------------- Cartesian Forces: Max 0.077441874 RMS 0.019856212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.095727307 RMS 0.018806163 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 --- 0.00273 0.00983 0.01246 0.01543 0.01572 Eigenvalues --- 0.01824 0.02072 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02579 0.05514 0.06852 Eigenvalues --- 0.08095 0.11374 0.13738 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22468 0.23222 0.24479 0.24988 0.24990 Eigenvalues --- 0.25000 0.31983 0.32294 0.32730 0.32916 Eigenvalues --- 0.33038 0.34084 0.34870 0.34898 0.34994 Eigenvalues --- 0.35002 0.38516 0.41095 0.41527 0.44721 Eigenvalues --- 0.45319 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=-6.04837063D-02 EMin= 2.72686790D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.09879799 RMS(Int)= 0.00717157 Iteration 2 RMS(Cart)= 0.01012700 RMS(Int)= 0.00161738 Iteration 3 RMS(Cart)= 0.00005043 RMS(Int)= 0.00161689 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00161689 Iteration 1 RMS(Cart)= 0.00036896 RMS(Int)= 0.00004696 Iteration 2 RMS(Cart)= 0.00001497 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00606 0.00000 -0.00895 -0.00865 2.62861 R2 2.64467 0.00188 0.00000 0.00160 0.00201 2.64668 R3 2.05841 0.00032 0.00000 0.00058 0.00058 2.05899 R4 2.65588 0.00861 0.00000 0.01303 0.01292 2.66880 R5 2.05671 -0.00005 0.00000 -0.00009 -0.00009 2.05662 R6 2.66179 0.02430 0.00000 0.03638 0.03533 2.69712 R7 2.80358 -0.01909 0.00000 -0.03428 -0.03356 2.77002 R8 2.64718 0.00792 0.00000 0.01174 0.01145 2.65863 R9 2.83883 -0.02689 0.00000 -0.05254 -0.05404 2.78479 R10 2.63826 -0.00705 0.00000 -0.01047 -0.01035 2.62791 R11 2.05886 0.00017 0.00000 0.00031 0.00031 2.05917 R12 2.05685 -0.00028 0.00000 -0.00050 -0.00050 2.05635 R13 2.10310 -0.01506 0.00000 -0.02882 -0.02882 2.07428 R14 4.54279 -0.06287 0.00000 0.00000 0.00000 4.54279 R15 2.08985 -0.00963 0.00000 -0.01808 -0.01808 2.07176 R16 2.09527 -0.01092 0.00000 -0.02067 -0.02067 2.07461 R17 3.77945 -0.09573 0.00000 0.00000 0.00000 3.77945 R18 2.09200 -0.01004 0.00000 -0.01891 -0.01891 2.07309 R19 2.76837 -0.01604 0.00000 -0.01231 -0.01231 2.75606 R20 3.17316 -0.07212 0.00000 -0.11881 -0.11861 3.05455 A1 2.09814 0.00157 0.00000 0.00030 0.00042 2.09857 A2 2.09222 -0.00069 0.00000 0.00017 0.00010 2.09233 A3 2.09282 -0.00088 0.00000 -0.00046 -0.00053 2.09229 A4 2.09960 0.00618 0.00000 0.01545 0.01504 2.11463 A5 2.08985 -0.00271 0.00000 -0.00646 -0.00626 2.08360 A6 2.09370 -0.00346 0.00000 -0.00896 -0.00876 2.08494 A7 2.08227 -0.00857 0.00000 -0.01757 -0.01754 2.06473 A8 2.09659 -0.02190 0.00000 -0.05208 -0.05032 2.04627 A9 2.10390 0.03046 0.00000 0.06956 0.06777 2.17167 A10 2.09508 -0.00534 0.00000 -0.00900 -0.00795 2.08713 A11 2.08059 0.03344 0.00000 0.07494 0.07066 2.15125 A12 2.10685 -0.02802 0.00000 -0.06523 -0.06219 2.04466 A13 2.09845 0.00552 0.00000 0.01327 0.01249 2.11093 A14 2.09334 -0.00230 0.00000 -0.00510 -0.00474 2.08861 A15 2.09139 -0.00321 0.00000 -0.00815 -0.00778 2.08361 A16 2.09265 0.00066 0.00000 -0.00233 -0.00238 2.09027 A17 2.09530 -0.00021 0.00000 0.00157 0.00160 2.09690 A18 2.09521 -0.00045 0.00000 0.00078 0.00080 2.09601 A19 1.91820 0.02034 0.00000 0.08304 0.08032 1.99852 A20 1.96188 0.00506 0.00000 0.03145 0.02871 1.99060 A21 1.82822 0.00193 0.00000 0.03625 0.03173 1.85995 A22 1.97789 0.00820 0.00000 0.04125 0.04009 2.01798 A23 1.89156 0.00399 0.00000 -0.00620 -0.01088 1.88068 A24 1.96484 0.01226 0.00000 0.05769 0.05560 2.02044 A25 1.82354 -0.01694 0.00000 -0.07683 -0.07393 1.74961 A26 1.90218 0.00552 0.00000 0.04077 0.03465 1.93682 A27 1.89702 -0.01648 0.00000 -0.07308 -0.07173 1.82529 A28 1.91207 0.02296 0.00000 0.05425 0.05425 1.96631 A29 2.22456 -0.05625 0.00000 -0.13722 -0.14222 2.08234 D1 -0.00435 -0.00006 0.00000 -0.00021 -0.00040 -0.00475 D2 -3.13724 -0.00045 0.00000 -0.00311 -0.00335 -3.14059 D3 3.13576 0.00001 0.00000 0.00020 0.00021 3.13596 D4 0.00286 -0.00038 0.00000 -0.00269 -0.00275 0.00012 D5 -0.01091 0.00031 0.00000 0.00278 0.00288 -0.00804 D6 3.13661 -0.00024 0.00000 -0.00177 -0.00155 3.13506 D7 3.13217 0.00024 0.00000 0.00237 0.00227 3.13444 D8 -0.00349 -0.00031 0.00000 -0.00219 -0.00215 -0.00564 D9 0.01704 -0.00075 0.00000 -0.00663 -0.00660 0.01045 D10 -3.09349 -0.00079 0.00000 -0.00433 -0.00476 -3.09825 D11 -3.13327 -0.00035 0.00000 -0.00371 -0.00363 -3.13690 D12 0.03939 -0.00039 0.00000 -0.00142 -0.00180 0.03759 D13 -0.01462 0.00121 0.00000 0.01083 0.01102 -0.00361 D14 3.08795 0.00285 0.00000 0.03015 0.03089 3.11884 D15 3.09577 0.00029 0.00000 0.00629 0.00676 3.10253 D16 -0.08484 0.00193 0.00000 0.02562 0.02663 -0.05821 D17 1.69216 0.01558 0.00000 0.12642 0.12819 1.82035 D18 -0.33666 -0.00287 0.00000 0.00937 0.00787 -0.32880 D19 -1.41798 0.01625 0.00000 0.13035 0.13185 -1.28613 D20 2.83639 -0.00219 0.00000 0.01330 0.01153 2.84791 D21 -0.00047 -0.00080 0.00000 -0.00807 -0.00854 -0.00901 D22 3.13888 0.00052 0.00000 0.00317 0.00275 -3.14155 D23 -3.10245 -0.00387 0.00000 -0.03089 -0.03017 -3.13262 D24 0.03690 -0.00255 0.00000 -0.01965 -0.01887 0.01803 D25 -2.82587 0.00932 0.00000 0.04019 0.04304 -2.78283 D26 -0.81034 -0.00430 0.00000 -0.03466 -0.03268 -0.84302 D27 1.28852 -0.01454 0.00000 -0.09412 -0.09615 1.19237 D28 0.27644 0.01151 0.00000 0.06098 0.06362 0.34006 D29 2.29196 -0.00211 0.00000 -0.01388 -0.01210 2.27986 D30 -1.89236 -0.01235 0.00000 -0.07334 -0.07557 -1.96793 D31 0.01330 0.00009 0.00000 0.00134 0.00162 0.01492 D32 -3.13423 0.00064 0.00000 0.00590 0.00605 -3.12818 D33 -3.12606 -0.00123 0.00000 -0.00989 -0.00965 -3.13570 D34 0.00961 -0.00068 0.00000 -0.00533 -0.00522 0.00438 D35 1.08711 0.00415 0.00000 0.03335 0.03155 1.11865 D36 -3.08226 0.00651 0.00000 0.03659 0.03454 -3.04772 D37 -1.05351 -0.00318 0.00000 0.01146 0.01316 -1.04035 D38 1.38721 0.00609 0.00000 0.05860 0.05860 1.44581 Item Value Threshold Converged? Maximum Force 0.072150 0.000450 NO RMS Force 0.014409 0.000300 NO Maximum Displacement 0.345244 0.001800 NO RMS Displacement 0.099056 0.001200 NO Predicted change in Energy=-3.274303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232089 -0.824594 -0.082204 2 6 0 -1.974160 -1.407806 -0.193399 3 6 0 -0.816414 -0.619259 -0.373192 4 6 0 -0.965297 0.799238 -0.425662 5 6 0 -2.246132 1.368203 -0.302891 6 6 0 -3.371779 0.567718 -0.141651 7 1 0 0.836318 -1.349973 -1.566045 8 1 0 -4.112035 -1.453217 0.050797 9 1 0 -1.881835 -2.491173 -0.146243 10 6 0 0.457765 -1.325390 -0.536017 11 6 0 0.170006 1.725783 -0.581323 12 1 0 -2.361398 2.451020 -0.342794 13 1 0 -4.357269 1.021993 -0.060588 14 1 0 -0.014140 2.760037 -0.262500 15 16 0 2.288548 -0.251770 0.592927 16 8 0 3.379305 -0.247654 -0.375215 17 8 0 1.577340 1.192690 0.735956 18 1 0 0.677430 1.699065 -1.553579 19 1 0 0.441441 -2.363574 -0.184103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391002 0.000000 3 C 2.441787 1.412270 0.000000 4 C 2.809474 2.437784 1.427254 0.000000 5 C 2.414369 2.791448 2.449294 1.406887 0.000000 6 C 1.400565 2.420478 2.827086 2.434218 1.390631 7 H 4.362310 3.128304 2.165263 3.027441 4.299481 8 H 1.089569 2.152256 3.425839 3.899042 3.401044 9 H 2.145873 1.088316 2.165800 3.427086 3.879696 10 C 3.751236 2.457324 1.465833 2.559557 3.823723 11 C 4.281098 3.816715 2.552561 1.473645 2.458275 12 H 3.399362 3.881083 3.437224 2.164335 1.089665 13 H 2.162494 3.405990 3.915237 3.418825 2.153014 14 H 4.820507 4.606231 3.474988 2.185419 2.630708 15 S 5.591187 4.486135 3.272495 3.567864 4.897972 16 O 6.642985 5.480748 4.212144 4.469239 5.853356 17 O 5.279151 4.498826 3.200536 2.822971 3.965974 18 H 4.880384 4.305075 2.999919 2.186422 3.197016 19 H 3.984177 2.597828 2.158840 3.469963 4.600361 6 7 8 9 10 6 C 0.000000 7 H 4.838855 0.000000 8 H 2.160832 5.206826 0.000000 9 H 3.402465 3.272084 2.467787 0.000000 10 C 4.290081 1.097663 4.609096 2.642858 0.000000 11 C 3.752155 3.297563 5.370428 4.709784 3.065047 12 H 2.146661 5.115591 4.296826 4.969294 4.716597 13 H 1.088176 5.904741 2.489821 4.298540 5.377805 14 H 4.011808 4.394848 5.885780 5.574675 4.121677 15 S 5.766322 2.824213 6.534895 4.790969 2.403942 16 O 6.804155 3.016615 7.599674 5.724107 3.118135 17 O 5.065034 3.509054 6.311835 5.129816 3.035143 18 H 4.435040 3.053200 5.953981 5.107693 3.198596 19 H 4.809878 1.758715 4.649525 2.327085 1.096328 11 12 13 14 15 11 C 0.000000 12 H 2.644026 0.000000 13 H 4.611150 2.470882 0.000000 14 H 1.097834 2.368873 4.682343 0.000000 15 S 3.126947 5.459180 6.798267 3.886530 0.000000 16 O 3.773133 6.343466 7.846373 4.535899 1.458446 17 O 2.000000 4.273260 5.990259 2.446692 1.616397 18 H 1.097030 3.356473 5.294869 1.808540 3.317973 19 H 4.117560 5.573276 5.874090 5.144423 2.911236 16 17 18 19 16 O 0.000000 17 O 2.560541 0.000000 18 H 3.532476 2.511618 0.000000 19 H 3.625560 3.844969 4.293739 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 3.145402 -0.900489 -0.257714 2 6 0 1.896630 -1.479843 -0.058205 3 6 0 0.760284 -0.688965 0.220609 4 6 0 0.920276 0.728018 0.280730 5 6 0 2.190922 1.293191 0.067729 6 6 0 3.296624 0.490255 -0.190287 7 1 0 -0.799944 -1.429197 1.526791 8 1 0 4.009208 -1.530930 -0.466384 9 1 0 1.795214 -2.562046 -0.112825 10 6 0 -0.501382 -1.391877 0.471171 11 6 0 -0.194814 1.657119 0.535634 12 1 0 2.314651 2.374847 0.113348 13 1 0 4.275389 0.941424 -0.340591 14 1 0 -0.030179 2.694923 0.217674 15 16 0 -2.407638 -0.294866 -0.499238 16 8 0 -3.420891 -0.299603 0.549744 17 8 0 -1.701842 1.148412 -0.676835 18 1 0 -0.626308 1.619016 1.543521 19 1 0 -0.517605 -2.425117 0.104994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2948664 0.5825834 0.4957850 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 330.2009156338 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.019462 0.002311 -0.010687 Ang= -2.56 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) = 0.449687101164E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0013 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 0.005845442 -0.008642037 0.000171515 2 6 -0.012374631 0.000348060 0.006091411 3 6 0.027208389 0.002975622 -0.004944646 4 6 0.031037653 -0.001942354 0.003557189 5 6 -0.010813347 -0.000032905 0.005796193 6 6 0.002276217 0.009820965 -0.001530832 7 1 0.004981848 0.008124051 0.010233519 8 1 -0.000567660 -0.000071365 -0.000319688 9 1 0.000494748 -0.000520195 -0.000166472 10 6 0.015046911 0.018867085 0.008238364 11 6 0.010134124 -0.021861386 0.020571007 12 1 -0.000138829 0.000687498 0.000333642 13 1 -0.000128088 -0.000213853 -0.000249387 14 1 0.009680402 -0.006455574 0.008687879 15 16 -0.054690176 0.020700975 -0.031081426 16 8 -0.011182610 -0.006228344 0.005615869 17 8 -0.036218546 -0.016370207 -0.048041597 18 1 0.013232268 -0.008302526 0.013507201 19 1 0.006175886 0.009116490 0.003530257 ------------------------------------------------------------------- Cartesian Forces: Max 0.054690176 RMS 0.015331526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074452515 RMS 0.013264319 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= -2.96D-02 DEPred=-3.27D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1708D+00 Trust test= 9.05D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.01046 0.01207 0.01529 0.01618 Eigenvalues --- 0.01845 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02306 0.04379 0.05960 Eigenvalues --- 0.08124 0.11368 0.13658 0.15855 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16151 0.21995 Eigenvalues --- 0.22377 0.22520 0.23805 0.24475 0.24991 Eigenvalues --- 0.27761 0.32201 0.32629 0.32782 0.32932 Eigenvalues --- 0.33219 0.34869 0.34898 0.34993 0.35001 Eigenvalues --- 0.35465 0.37342 0.41499 0.43205 0.45225 Eigenvalues --- 0.45795 0.46119 0.54157 0.891931000.00000 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=-4.91499582D-02 EMin= 3.07330597D-03 Quartic linear search produced a step of 0.64489. Iteration 1 RMS(Cart)= 0.17335121 RMS(Int)= 0.03102801 Iteration 2 RMS(Cart)= 0.06373483 RMS(Int)= 0.00849815 Iteration 3 RMS(Cart)= 0.00251472 RMS(Int)= 0.00836399 Iteration 4 RMS(Cart)= 0.00007396 RMS(Int)= 0.00836397 Iteration 5 RMS(Cart)= 0.00000251 RMS(Int)= 0.00836397 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00836397 Iteration 1 RMS(Cart)= 0.00155525 RMS(Int)= 0.00023964 Iteration 2 RMS(Cart)= 0.00008331 RMS(Int)= 0.00024561 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00024626 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00024629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62861 -0.00458 -0.00558 -0.01361 -0.01820 2.61041 R2 2.64668 0.00686 0.00130 0.02097 0.02371 2.67039 R3 2.05899 0.00046 0.00037 0.00175 0.00212 2.06111 R4 2.66880 0.00823 0.00833 0.02554 0.03347 2.70228 R5 2.05662 0.00055 -0.00006 0.00196 0.00191 2.05852 R6 2.69712 -0.00949 0.02278 -0.02380 -0.00593 2.69119 R7 2.77002 -0.02168 -0.02164 -0.08294 -0.10374 2.66629 R8 2.65863 0.00879 0.00739 0.02629 0.03271 2.69134 R9 2.78479 -0.02314 -0.03485 -0.10155 -0.14176 2.64302 R10 2.62791 -0.00449 -0.00668 -0.01391 -0.02013 2.60778 R11 2.05917 0.00069 0.00020 0.00252 0.00272 2.06189 R12 2.05635 0.00001 -0.00032 -0.00005 -0.00037 2.05598 R13 2.07428 -0.00807 -0.01858 -0.03555 -0.05413 2.02015 R14 4.54279 -0.06238 0.00000 0.00000 0.00000 4.54279 R15 2.07176 -0.00759 -0.01166 -0.03149 -0.04315 2.02861 R16 2.07461 -0.00518 -0.01333 -0.02297 -0.03629 2.03831 R17 3.77945 -0.07445 0.00000 0.00000 0.00000 3.77945 R18 2.07309 -0.00565 -0.01219 -0.02436 -0.03655 2.03653 R19 2.75606 -0.01211 -0.00794 -0.02090 -0.02884 2.72723 R20 3.05455 -0.04625 -0.07649 -0.17209 -0.24596 2.80859 A1 2.09857 0.00004 0.00027 0.00192 0.00253 2.10110 A2 2.09233 0.00025 0.00007 0.00092 0.00076 2.09309 A3 2.09229 -0.00029 -0.00034 -0.00285 -0.00340 2.08889 A4 2.11463 0.00020 0.00970 0.00152 0.00963 2.12426 A5 2.08360 0.00037 -0.00403 0.00254 -0.00081 2.08279 A6 2.08494 -0.00058 -0.00565 -0.00420 -0.00923 2.07571 A7 2.06473 -0.00034 -0.01131 -0.00534 -0.01660 2.04813 A8 2.04627 0.00610 -0.03245 0.02776 0.00180 2.04807 A9 2.17167 -0.00581 0.04370 -0.02323 0.01367 2.18534 A10 2.08713 0.00117 -0.00513 0.00682 0.00522 2.09235 A11 2.15125 -0.00320 0.04557 -0.01757 0.01363 2.16488 A12 2.04466 0.00205 -0.04011 0.01082 -0.01870 2.02595 A13 2.11093 -0.00031 0.00805 -0.00211 0.00328 2.11421 A14 2.08861 0.00026 -0.00305 0.00196 0.00022 2.08882 A15 2.08361 0.00005 -0.00502 0.00025 -0.00346 2.08015 A16 2.09027 -0.00077 -0.00154 -0.00306 -0.00480 2.08548 A17 2.09690 0.00016 0.00103 -0.00002 0.00110 2.09800 A18 2.09601 0.00062 0.00052 0.00306 0.00367 2.09968 A19 1.99852 0.00711 0.05180 0.08243 0.11165 2.11017 A20 1.99060 0.00948 0.01852 0.09352 0.08926 2.07986 A21 1.85995 0.00186 0.02046 0.06222 0.05508 1.91503 A22 2.01798 0.00842 0.02585 0.08249 0.08796 2.10594 A23 1.88068 -0.00074 -0.00702 -0.04497 -0.06525 1.81542 A24 2.02044 0.00600 0.03586 0.06822 0.08412 2.10456 A25 1.74961 -0.01482 -0.04768 -0.14473 -0.17447 1.57514 A26 1.93682 0.00267 0.02234 0.05583 0.04541 1.98223 A27 1.82529 -0.00687 -0.04626 -0.07688 -0.11552 1.70977 A28 1.96631 0.01438 0.03498 0.07616 0.11115 2.07746 A29 2.08234 0.00024 -0.09172 -0.03352 -0.14660 1.93574 D1 -0.00475 -0.00001 -0.00025 -0.00157 -0.00257 -0.00731 D2 -3.14059 0.00144 -0.00216 0.02668 0.02320 -3.11739 D3 3.13596 -0.00089 0.00013 -0.01773 -0.01753 3.11843 D4 0.00012 0.00056 -0.00177 0.01051 0.00824 0.00836 D5 -0.00804 -0.00090 0.00185 -0.01743 -0.01503 -0.02307 D6 3.13506 -0.00050 -0.00100 -0.00871 -0.00899 3.12608 D7 3.13444 -0.00002 0.00147 -0.00127 -0.00011 3.13433 D8 -0.00564 0.00037 -0.00139 0.00745 0.00594 0.00029 D9 0.01045 0.00153 -0.00425 0.03132 0.02662 0.03707 D10 -3.09825 0.00312 -0.00307 0.05789 0.05203 -3.04622 D11 -3.13690 0.00008 -0.00234 0.00307 0.00098 -3.13592 D12 0.03759 0.00167 -0.00116 0.02965 0.02639 0.06398 D13 -0.00361 -0.00214 0.00710 -0.04243 -0.03359 -0.03720 D14 3.11884 -0.00157 0.01992 -0.03816 -0.01734 3.10151 D15 3.10253 -0.00361 0.00436 -0.07000 -0.06153 3.04100 D16 -0.05821 -0.00303 0.01717 -0.06574 -0.04528 -0.10348 D17 1.82035 0.00897 0.08267 0.11953 0.21001 2.03036 D18 -0.32880 -0.00742 0.00507 -0.11281 -0.11356 -0.44235 D19 -1.28613 0.01054 0.08503 0.14744 0.23829 -1.04784 D20 2.84791 -0.00586 0.00743 -0.08490 -0.08528 2.76264 D21 -0.00901 0.00129 -0.00551 0.02460 0.01740 0.00839 D22 -3.14155 0.00063 0.00177 0.01078 0.01147 -3.13008 D23 -3.13262 0.00080 -0.01946 0.02090 0.00208 -3.13054 D24 0.01803 0.00014 -0.01217 0.00707 -0.00385 0.01418 D25 -2.78283 0.00409 0.02776 -0.02374 0.01766 -2.76517 D26 -0.84302 -0.01013 -0.02107 -0.18663 -0.19755 -1.04057 D27 1.19237 -0.01573 -0.06200 -0.27423 -0.34340 0.84897 D28 0.34006 0.00465 0.04103 -0.01960 0.03358 0.37364 D29 2.27986 -0.00957 -0.00780 -0.18250 -0.18163 2.09823 D30 -1.96793 -0.01517 -0.04873 -0.27009 -0.32748 -2.29541 D31 0.01492 0.00024 0.00105 0.00563 0.00747 0.02239 D32 -3.12818 -0.00015 0.00390 -0.00309 0.00141 -3.12677 D33 -3.13570 0.00090 -0.00622 0.01943 0.01339 -3.12232 D34 0.00438 0.00050 -0.00337 0.01071 0.00733 0.01172 D35 1.11865 -0.00425 0.02034 -0.14223 -0.12846 0.99019 D36 -3.04772 -0.00225 0.02228 -0.13774 -0.11977 3.11570 D37 -1.04035 -0.00706 0.00849 -0.15576 -0.13998 -1.18033 D38 1.44581 -0.01180 0.03779 -0.27450 -0.23671 1.20911 Item Value Threshold Converged? Maximum Force 0.046273 0.000450 NO RMS Force 0.008311 0.000300 NO Maximum Displacement 1.302376 0.001800 NO RMS Displacement 0.230862 0.001200 NO Predicted change in Energy=-4.047271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132356 -0.834923 0.002034 2 6 0 -1.888816 -1.407769 -0.181370 3 6 0 -0.729899 -0.616482 -0.456377 4 6 0 -0.895860 0.797548 -0.489161 5 6 0 -2.188077 1.364949 -0.297945 6 6 0 -3.290929 0.567420 -0.069898 7 1 0 0.937341 -1.210855 -1.701339 8 1 0 -4.000760 -1.467818 0.188921 9 1 0 -1.790056 -2.491993 -0.144862 10 6 0 0.469329 -1.301736 -0.744518 11 6 0 0.148679 1.703750 -0.698683 12 1 0 -2.313281 2.448229 -0.334457 13 1 0 -4.274161 1.014526 0.060672 14 1 0 0.057924 2.730670 -0.381451 15 16 0 1.834697 -0.084166 0.815042 16 8 0 2.690117 -0.567595 -0.242001 17 8 0 1.413862 1.341228 0.807269 18 1 0 0.841174 1.563640 -1.512457 19 1 0 0.606675 -2.297284 -0.367142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381369 0.000000 3 C 2.455536 1.429983 0.000000 4 C 2.812143 2.438057 1.424114 0.000000 5 C 2.412692 2.791256 2.465250 1.424196 0.000000 6 C 1.413112 2.424813 2.847783 2.442355 1.379978 7 H 4.427780 3.215003 2.164000 2.977195 4.286318 8 H 1.090692 2.145001 3.440889 3.902830 3.398150 9 H 2.137575 1.089324 2.176813 3.426253 3.880445 10 C 3.707747 2.426772 1.410937 2.517130 3.791101 11 C 4.207262 3.755069 2.492807 1.398629 2.394955 12 H 3.400470 3.882309 3.451727 2.181229 1.091103 13 H 2.174309 3.408220 3.935648 3.429623 2.145494 14 H 4.799833 4.577827 3.439434 2.158301 2.629960 15 S 5.088834 4.075452 2.911532 3.151874 4.418302 16 O 5.833713 4.655770 3.427077 3.844988 5.247346 17 O 5.104129 4.409316 3.166250 2.703910 3.767762 18 H 4.882185 4.248989 2.887301 2.156692 3.269692 19 H 4.031766 2.655790 2.149299 3.442453 4.607318 6 7 8 9 10 6 C 0.000000 7 H 4.868484 0.000000 8 H 2.170954 5.293766 0.000000 9 H 3.408555 3.391552 2.459178 0.000000 10 C 4.253046 1.069019 4.569528 2.623188 0.000000 11 C 3.676618 3.181546 5.297596 4.655069 3.022890 12 H 2.136172 5.081713 4.296153 4.971468 4.687569 13 H 1.087978 5.934370 2.500645 4.302173 5.339859 14 H 3.998942 4.248659 5.867329 5.545017 4.069567 15 S 5.242111 2.899458 6.029850 4.456218 2.403942 16 O 6.090221 2.369742 6.764905 4.876955 2.392361 17 O 4.848016 3.610168 6.131168 5.085786 3.207093 18 H 4.488620 2.782580 5.960600 5.024126 2.989712 19 H 4.846256 1.752070 4.714411 2.414878 1.073495 11 12 13 14 15 11 C 0.000000 12 H 2.597721 0.000000 13 H 4.540172 2.461032 0.000000 14 H 1.078628 2.388429 4.680554 0.000000 15 S 2.886289 4.994006 6.252547 3.537205 0.000000 16 O 3.438964 5.842750 7.148138 4.222137 1.443186 17 O 2.000000 4.052232 5.746107 2.276438 1.486241 18 H 1.077687 3.481489 5.379862 1.804055 3.019869 19 H 4.040786 5.571992 5.913853 5.057831 2.793473 16 17 18 19 16 O 0.000000 17 O 2.524559 0.000000 18 H 3.094319 2.399701 0.000000 19 H 2.710760 3.907628 4.034039 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 2.922351 -0.887166 -0.398950 2 6 0 1.704633 -1.477916 -0.122618 3 6 0 0.578626 -0.711130 0.312121 4 6 0 0.745212 0.700046 0.406637 5 6 0 2.010568 1.286129 0.117308 6 6 0 3.085580 0.510124 -0.265450 7 1 0 -0.952701 -1.385017 1.684641 8 1 0 3.768097 -1.502701 -0.707884 9 1 0 1.604092 -2.559124 -0.209273 10 6 0 -0.584219 -1.419596 0.681732 11 6 0 -0.273814 1.585985 0.771138 12 1 0 2.137418 2.366579 0.201233 13 1 0 4.049870 0.970597 -0.469917 14 1 0 -0.217106 2.629481 0.504046 15 16 0 -2.102582 -0.127190 -0.661100 16 8 0 -2.845532 -0.674265 0.448639 17 8 0 -1.684998 1.298488 -0.616632 18 1 0 -0.879851 1.396279 1.641850 19 1 0 -0.757899 -2.393687 0.265350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1002490 0.7010894 0.5849891 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 338.6983316652 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 -0.035296 0.003942 -0.004326 Ang= -4.10 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) = 0.372593449678E-01 A.U. after 20 cycles NFock= 19 Conv=0.41D-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 0.012988436 -0.018258158 -0.001148274 2 6 -0.024166980 -0.001275142 0.015340059 3 6 0.012784748 -0.014280675 -0.018583736 4 6 0.009009167 0.008176198 -0.005299192 5 6 -0.026375534 -0.003693837 0.013898868 6 6 0.007195525 0.019556550 -0.001501597 7 1 0.015060737 0.013025170 0.003340982 8 1 -0.000434454 0.000891479 -0.000713415 9 1 0.001175263 0.000139319 -0.000177087 10 6 -0.031918570 0.012719608 0.021295436 11 6 0.012068945 -0.000196748 0.007521666 12 1 0.001451705 -0.000103390 -0.000609532 13 1 -0.000330092 -0.001309859 -0.000723991 14 1 -0.000706007 0.005052548 0.000874721 15 16 -0.005798307 -0.014547668 -0.031696449 16 8 0.027345306 0.006250349 0.012591197 17 8 -0.022640414 -0.001630991 -0.020019956 18 1 0.012825725 -0.005532548 0.005554810 19 1 0.000464801 -0.004982206 0.000055491 ------------------------------------------------------------------- Cartesian Forces: Max 0.031918570 RMS 0.012699688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.072368820 RMS 0.014668867 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= -7.71D-03 DEPred=-4.05D-02 R= 1.90D-01 Trust test= 1.90D-01 RLast= 8.75D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00982 0.01199 0.01553 0.01576 Eigenvalues --- 0.01895 0.02074 0.02090 0.02104 0.02117 Eigenvalues --- 0.02119 0.02130 0.02514 0.04120 0.07400 Eigenvalues --- 0.10638 0.11535 0.14642 0.15959 0.15994 Eigenvalues --- 0.15999 0.16000 0.16040 0.16548 0.21998 Eigenvalues --- 0.22280 0.22996 0.23506 0.24634 0.25914 Eigenvalues --- 0.28337 0.32185 0.32614 0.32834 0.32975 Eigenvalues --- 0.34049 0.34869 0.34898 0.34993 0.35000 Eigenvalues --- 0.36915 0.38112 0.41502 0.44028 0.45652 Eigenvalues --- 0.45973 0.47908 0.54333 0.891181000.00000 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=-4.95227412D-02 EMin= 2.76168654D-03 Quartic linear search produced a step of -0.40932. Iteration 1 RMS(Cart)= 0.14099293 RMS(Int)= 0.02451699 Iteration 2 RMS(Cart)= 0.04741333 RMS(Int)= 0.00421267 Iteration 3 RMS(Cart)= 0.00526819 RMS(Int)= 0.00109707 Iteration 4 RMS(Cart)= 0.00004409 RMS(Int)= 0.00109677 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109677 Iteration 1 RMS(Cart)= 0.00016718 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00002420 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.01373 0.00745 -0.03067 -0.02312 2.58729 R2 2.67039 0.01213 -0.00971 0.04164 0.03205 2.70244 R3 2.06111 -0.00029 -0.00087 0.00228 0.00141 2.06252 R4 2.70228 0.01446 -0.01370 0.04944 0.03574 2.73802 R5 2.05852 -0.00004 -0.00078 0.00290 0.00212 2.06064 R6 2.69119 -0.00106 0.00243 -0.04153 -0.03954 2.65165 R7 2.66629 -0.02916 0.04246 -0.15152 -0.10883 2.55745 R8 2.69134 0.01881 -0.01339 0.05397 0.04047 2.73181 R9 2.64302 0.01480 0.05803 -0.13248 -0.07505 2.56798 R10 2.60778 -0.00922 0.00824 -0.02752 -0.01926 2.58852 R11 2.06189 -0.00025 -0.00111 0.00348 0.00237 2.06426 R12 2.05598 -0.00033 0.00015 -0.00037 -0.00022 2.05576 R13 2.02015 0.00471 0.02216 -0.04586 -0.02370 1.99645 R14 4.54279 -0.00099 0.00000 0.00000 0.00000 4.54279 R15 2.02861 0.00470 0.01766 -0.04069 -0.02302 2.00559 R16 2.03831 0.00513 0.01486 -0.02736 -0.01250 2.02581 R17 3.77945 -0.02760 0.00000 0.00000 0.00000 3.77945 R18 2.03653 0.00477 0.01496 -0.02996 -0.01499 2.02154 R19 2.72723 0.00489 0.01180 -0.02979 -0.01798 2.70924 R20 2.80859 0.01364 0.10068 -0.23686 -0.13605 2.67254 A1 2.10110 -0.00012 -0.00104 0.00077 -0.00020 2.10090 A2 2.09309 0.00103 -0.00031 0.00399 0.00366 2.09675 A3 2.08889 -0.00088 0.00139 -0.00478 -0.00340 2.08549 A4 2.12426 -0.00094 -0.00394 -0.00075 -0.00468 2.11958 A5 2.08279 0.00185 0.00033 0.00736 0.00776 2.09056 A6 2.07571 -0.00086 0.00378 -0.00698 -0.00317 2.07254 A7 2.04813 0.00606 0.00679 0.00271 0.00938 2.05752 A8 2.04807 0.01304 -0.00074 0.06117 0.06078 2.10885 A9 2.18534 -0.01853 -0.00559 -0.06202 -0.06862 2.11672 A10 2.09235 -0.01038 -0.00214 -0.00275 -0.00450 2.08785 A11 2.16488 0.01069 -0.00558 -0.01566 -0.02287 2.14201 A12 2.02595 -0.00032 0.00766 0.01837 0.02708 2.05303 A13 2.11421 0.00352 -0.00134 0.00184 0.00021 2.11442 A14 2.08882 -0.00332 -0.00009 -0.00279 -0.00275 2.08607 A15 2.08015 -0.00020 0.00142 0.00094 0.00249 2.08263 A16 2.08548 0.00196 0.00196 -0.00261 -0.00069 2.08478 A17 2.09800 -0.00225 -0.00045 -0.00326 -0.00369 2.09431 A18 2.09968 0.00029 -0.00150 0.00584 0.00436 2.10404 A19 2.11017 0.00796 -0.04570 0.08540 0.04033 2.15050 A20 2.07986 0.00121 -0.03654 0.08950 0.05359 2.13346 A21 1.91503 0.00002 -0.02254 0.02993 0.00807 1.92310 A22 2.10594 -0.02406 -0.03600 0.01321 -0.01790 2.08804 A23 1.81542 0.00438 0.02671 -0.03705 -0.01361 1.80182 A24 2.10456 0.02595 -0.03443 0.10859 0.07815 2.18271 A25 1.57514 0.01365 0.07142 -0.13770 -0.06767 1.50747 A26 1.98223 0.00037 -0.01859 0.01158 -0.00262 1.97962 A27 1.70977 -0.02538 0.04729 -0.13494 -0.08740 1.62237 A28 2.07746 -0.00175 -0.04549 0.10490 0.05941 2.13687 A29 1.93574 0.02682 0.06001 -0.00676 0.05136 1.98710 D1 -0.00731 -0.00262 0.00105 -0.01606 -0.01536 -0.02268 D2 -3.11739 -0.00472 -0.00950 -0.00197 -0.01217 -3.12956 D3 3.11843 -0.00021 0.00717 -0.01742 -0.01020 3.10824 D4 0.00836 -0.00231 -0.00337 -0.00332 -0.00701 0.00135 D5 -0.02307 0.00209 0.00615 -0.00471 0.00166 -0.02141 D6 3.12608 0.00153 0.00368 0.00029 0.00419 3.13027 D7 3.13433 -0.00034 0.00004 -0.00344 -0.00354 3.13080 D8 0.00029 -0.00089 -0.00243 0.00156 -0.00100 -0.00071 D9 0.03707 -0.00088 -0.01090 0.02414 0.01344 0.05051 D10 -3.04622 -0.01038 -0.02130 -0.00650 -0.02968 -3.07590 D11 -3.13592 0.00126 -0.00040 0.01035 0.01048 -3.12544 D12 0.06398 -0.00824 -0.01080 -0.02028 -0.03265 0.03133 D13 -0.03720 0.00522 0.01375 -0.01164 0.00229 -0.03491 D14 3.10151 0.00064 0.00710 -0.02904 -0.02142 3.08009 D15 3.04100 0.01681 0.02518 0.02646 0.05043 3.09143 D16 -0.10348 0.01223 0.01853 0.00906 0.02672 -0.07676 D17 2.03036 0.02235 -0.08596 0.27386 0.18775 2.21811 D18 -0.44235 0.00711 0.04648 -0.07789 -0.03133 -0.47368 D19 -1.04784 0.01099 -0.09754 0.23768 0.14006 -0.90778 D20 2.76264 -0.00424 0.03490 -0.11407 -0.07902 2.68362 D21 0.00839 -0.00596 -0.00712 -0.00846 -0.01613 -0.00775 D22 -3.13008 -0.00263 -0.00470 -0.00277 -0.00769 -3.13777 D23 -3.13054 -0.00175 -0.00085 0.00765 0.00645 -3.12409 D24 0.01418 0.00158 0.00158 0.01333 0.01490 0.02907 D25 -2.76517 0.01076 -0.00723 0.12565 0.11723 -2.64793 D26 -1.04057 0.02182 0.08086 -0.06042 0.02249 -1.01808 D27 0.84897 0.00510 0.14056 -0.20530 -0.06441 0.78456 D28 0.37364 0.00632 -0.01374 0.10883 0.09393 0.46757 D29 2.09823 0.01737 0.07435 -0.07724 -0.00081 2.09742 D30 -2.29541 0.00065 0.13405 -0.22212 -0.08771 -2.38312 D31 0.02239 0.00219 -0.00306 0.01703 0.01421 0.03660 D32 -3.12677 0.00274 -0.00058 0.01199 0.01163 -3.11513 D33 -3.12232 -0.00113 -0.00548 0.01136 0.00578 -3.11654 D34 0.01172 -0.00058 -0.00300 0.00632 0.00319 0.01491 D35 0.99019 0.04984 0.05258 0.23834 0.29135 1.28154 D36 3.11570 0.02949 0.04902 0.20539 0.25342 -2.91406 D37 -1.18033 0.03029 0.05730 0.18679 0.24376 -0.93657 D38 1.20911 0.07237 0.09689 0.23121 0.32809 1.53720 Item Value Threshold Converged? Maximum Force 0.072369 0.000450 NO RMS Force 0.014529 0.000300 NO Maximum Displacement 1.067377 0.001800 NO RMS Displacement 0.175229 0.001200 NO Predicted change in Energy=-4.911329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.211480 -0.826108 0.006458 2 6 0 -1.992255 -1.420548 -0.179735 3 6 0 -0.810216 -0.640842 -0.486570 4 6 0 -0.937680 0.755952 -0.527339 5 6 0 -2.231829 1.362093 -0.309233 6 6 0 -3.342083 0.595851 -0.071490 7 1 0 0.945578 -1.054043 -1.609308 8 1 0 -4.093965 -1.436568 0.205949 9 1 0 -1.905781 -2.506390 -0.129333 10 6 0 0.372767 -1.246248 -0.742655 11 6 0 0.119117 1.584361 -0.736079 12 1 0 -2.329835 2.449459 -0.344907 13 1 0 -4.315695 1.060974 0.067004 14 1 0 0.103619 2.576150 -0.329480 15 16 0 2.014272 -0.118752 0.603879 16 8 0 3.254949 -0.253368 -0.101817 17 8 0 1.362756 1.126507 0.761830 18 1 0 0.874214 1.441601 -1.480270 19 1 0 0.619152 -2.198744 -0.344627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369137 0.000000 3 C 2.458347 1.448898 0.000000 4 C 2.820996 2.443381 1.403190 0.000000 5 C 2.418182 2.795936 2.462556 1.445613 0.000000 6 C 1.430070 2.428912 2.848166 2.452465 1.369786 7 H 4.465847 3.287685 2.124639 2.827261 4.198074 8 H 1.091438 2.136865 3.449024 3.912414 3.400803 9 H 2.132284 1.090446 2.192750 3.426151 3.886365 10 C 3.685718 2.437333 1.353346 2.402590 3.711498 11 C 4.177870 3.714416 2.424343 1.358916 2.399697 12 H 3.410293 3.888213 3.446632 2.199851 1.092357 13 H 2.187244 3.408402 3.935862 3.443438 2.138861 14 H 4.762153 4.515385 3.347956 2.106317 2.632235 15 S 5.307141 4.284972 3.072359 3.280058 4.588686 16 O 6.492646 5.376014 4.101675 4.333351 5.723414 17 O 5.030600 4.316264 3.066567 2.662945 3.758154 18 H 4.903648 4.254402 2.856801 2.158970 3.320415 19 H 4.084254 2.729877 2.119033 3.344748 4.561678 6 7 8 9 10 6 C 0.000000 7 H 4.844695 0.000000 8 H 2.184725 5.370147 0.000000 9 H 3.419094 3.525605 2.458674 0.000000 10 C 4.200464 1.056476 4.570313 2.675053 0.000000 11 C 3.660428 2.899438 5.269106 4.604628 2.841958 12 H 2.129617 4.959998 4.303115 4.978628 4.595706 13 H 1.087861 5.913063 2.511212 4.309562 5.287769 14 H 3.982588 3.940198 5.831663 5.469000 3.854073 15 S 5.445853 2.629652 6.261432 4.648143 2.403942 16 O 6.651535 2.871724 7.449913 5.631164 3.115037 17 O 4.807445 3.248251 6.054268 4.967440 2.978845 18 H 4.525165 2.499996 5.984145 5.013985 2.831970 19 H 4.855486 1.736754 4.805987 2.552702 1.061311 11 12 13 14 15 11 C 0.000000 12 H 2.626553 0.000000 13 H 4.537228 2.457885 0.000000 14 H 1.072012 2.436799 4.688634 0.000000 15 S 2.878835 5.134897 6.461305 3.432819 0.000000 16 O 3.689576 6.209201 7.685743 4.241330 1.433669 17 O 2.000000 4.075574 5.721179 2.208585 1.414246 18 H 1.069753 3.545527 5.429005 1.790346 2.842200 19 H 3.836033 5.504755 5.928568 4.802668 2.678132 16 17 18 19 16 O 0.000000 17 O 2.496064 0.000000 18 H 3.231245 2.316240 0.000000 19 H 3.284946 3.582526 3.821891 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 3.051225 -0.866644 -0.363537 2 6 0 1.856502 -1.476922 -0.090164 3 6 0 0.697919 -0.715701 0.331185 4 6 0 0.817195 0.681062 0.392597 5 6 0 2.083831 1.304466 0.081473 6 6 0 3.176522 0.554499 -0.264778 7 1 0 -0.955001 -1.170401 1.586251 8 1 0 3.918885 -1.463938 -0.649268 9 1 0 1.774792 -2.562210 -0.157593 10 6 0 -0.454785 -1.338105 0.670935 11 6 0 -0.225135 1.494331 0.706911 12 1 0 2.175795 2.391710 0.133304 13 1 0 4.131493 1.032052 -0.473141 14 1 0 -0.251434 2.494823 0.322811 15 16 0 -2.211589 -0.197783 -0.509000 16 8 0 -3.388122 -0.359865 0.294061 17 8 0 -1.585426 1.056945 -0.692483 18 1 0 -0.914520 1.328037 1.507827 19 1 0 -0.725838 -2.284101 0.273441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3965305 0.6269680 0.5394757 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 336.7492443024 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.021408 0.001748 0.001589 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211392777545E-01 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.0006 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 0.008282762 -0.011254341 -0.001089029 2 6 -0.014445707 -0.001430879 0.012034592 3 6 -0.025376572 -0.019331395 -0.003147593 4 6 -0.028127346 0.019323547 -0.004405705 5 6 -0.019142825 -0.002545074 0.012339048 6 6 0.007486276 0.012094013 -0.000907303 7 1 0.011707031 0.009583464 -0.007776053 8 1 -0.000377938 0.001889423 -0.000569436 9 1 0.002193653 0.001144111 -0.000479877 10 6 0.039792656 -0.013834688 0.007511648 11 6 0.026100776 0.023885995 0.003883780 12 1 0.002747197 -0.001132167 -0.000936898 13 1 -0.000488242 -0.001964092 -0.000514352 14 1 -0.001805784 0.013936738 -0.002531667 15 16 0.019267523 -0.042560901 -0.006106572 16 8 -0.000938183 -0.007026761 -0.002113050 17 8 -0.034013793 0.040834144 -0.005029479 18 1 0.009967423 -0.006054371 0.000162682 19 1 -0.002828906 -0.015556766 -0.000324735 ------------------------------------------------------------------- Cartesian Forces: Max 0.042560901 RMS 0.014878587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.051148095 RMS 0.011441249 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= -1.61D-02 DEPred=-4.91D-02 R= 3.28D-01 Trust test= 3.28D-01 RLast= 7.10D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00958 0.01196 0.01489 0.01552 Eigenvalues --- 0.01867 0.02070 0.02084 0.02103 0.02117 Eigenvalues --- 0.02119 0.02126 0.02169 0.04284 0.08308 Eigenvalues --- 0.10087 0.11989 0.15030 0.15908 0.15993 Eigenvalues --- 0.15999 0.15999 0.16061 0.16329 0.20038 Eigenvalues --- 0.21995 0.22444 0.23384 0.24479 0.25414 Eigenvalues --- 0.30370 0.32182 0.32635 0.32798 0.32992 Eigenvalues --- 0.33789 0.34868 0.34897 0.34993 0.35000 Eigenvalues --- 0.36730 0.41197 0.41541 0.43200 0.45651 Eigenvalues --- 0.46061 0.46507 0.56793 0.891281000.00000 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=-3.36235158D-02 EMin= 4.94526648D-03 Quartic linear search produced a step of -0.36230. Iteration 1 RMS(Cart)= 0.10564692 RMS(Int)= 0.00740874 Iteration 2 RMS(Cart)= 0.00738938 RMS(Int)= 0.00088743 Iteration 3 RMS(Cart)= 0.00015467 RMS(Int)= 0.00088328 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00088328 Iteration 1 RMS(Cart)= 0.00009101 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58729 -0.00679 0.00837 -0.01575 -0.00735 2.57995 R2 2.70244 0.00887 -0.01161 0.01105 -0.00047 2.70197 R3 2.06252 -0.00086 -0.00051 -0.00278 -0.00330 2.05922 R4 2.73802 0.00671 -0.01295 0.00974 -0.00327 2.73475 R5 2.06064 -0.00099 -0.00077 -0.00251 -0.00327 2.05737 R6 2.65165 0.04611 0.01433 0.06329 0.07737 2.72902 R7 2.55745 0.04824 0.03943 0.09380 0.13338 2.69083 R8 2.73181 0.00821 -0.01466 0.01691 0.00223 2.73405 R9 2.56798 0.03880 0.02719 0.16053 0.18741 2.75539 R10 2.58852 -0.00727 0.00698 -0.01031 -0.00327 2.58525 R11 2.06426 -0.00134 -0.00086 -0.00377 -0.00463 2.05962 R12 2.05576 -0.00047 0.00008 -0.00098 -0.00090 2.05486 R13 1.99645 0.01447 0.00859 0.05916 0.06775 2.06420 R14 4.54279 -0.01166 0.00000 0.00000 0.00000 4.54279 R15 2.00559 0.01318 0.00834 0.05021 0.05855 2.06413 R16 2.02581 0.01196 0.00453 0.04621 0.05073 2.07654 R17 3.77945 -0.00908 0.00000 0.00000 0.00000 3.77945 R18 2.02154 0.00773 0.00543 0.03794 0.04337 2.06491 R19 2.70924 0.00089 0.00652 0.01618 0.02269 2.73193 R20 2.67254 0.05115 0.04929 0.21149 0.26082 2.93336 A1 2.10090 0.00539 0.00007 0.00456 0.00456 2.10546 A2 2.09675 -0.00090 -0.00133 0.00482 0.00348 2.10023 A3 2.08549 -0.00449 0.00123 -0.00922 -0.00800 2.07748 A4 2.11958 0.00103 0.00170 -0.00441 -0.00295 2.11663 A5 2.09056 0.00188 -0.00281 0.01131 0.00854 2.09909 A6 2.07254 -0.00293 0.00115 -0.00639 -0.00519 2.06735 A7 2.05752 -0.00646 -0.00340 0.00948 0.00580 2.06331 A8 2.10885 -0.00244 -0.02202 0.01163 -0.01018 2.09867 A9 2.11672 0.00892 0.02486 -0.02026 0.00405 2.12077 A10 2.08785 -0.00512 0.00163 -0.02627 -0.02446 2.06339 A11 2.14201 -0.00522 0.00829 -0.00172 0.00569 2.14770 A12 2.05303 0.01032 -0.00981 0.02731 0.01809 2.07112 A13 2.11442 -0.00005 -0.00008 0.00511 0.00485 2.11927 A14 2.08607 -0.00284 0.00100 -0.01657 -0.01558 2.07049 A15 2.08263 0.00289 -0.00090 0.01121 0.01030 2.09294 A16 2.08478 0.00516 0.00025 0.01200 0.01223 2.09701 A17 2.09431 -0.00454 0.00134 -0.01461 -0.01328 2.08103 A18 2.10404 -0.00062 -0.00158 0.00269 0.00110 2.10514 A19 2.15050 0.00099 -0.01461 -0.00831 -0.02456 2.12594 A20 2.13346 -0.00369 -0.01942 -0.02791 -0.04898 2.08448 A21 1.92310 0.00239 -0.00292 0.00386 -0.00101 1.92209 A22 2.08804 0.00706 0.00649 -0.04366 -0.04108 2.04696 A23 1.80182 -0.01164 0.00493 0.00501 0.00914 1.81096 A24 2.18271 -0.00491 -0.02831 0.01423 -0.01636 2.16635 A25 1.50747 0.00626 0.02452 0.13550 0.16187 1.66934 A26 1.97962 -0.00103 0.00095 0.00121 -0.00125 1.97836 A27 1.62237 0.00293 0.03166 -0.02967 0.00199 1.62437 A28 2.13687 0.01770 -0.02152 -0.01733 -0.03885 2.09802 A29 1.98710 0.00887 -0.01861 0.15313 0.13335 2.12045 D1 -0.02268 -0.00097 0.00557 -0.01847 -0.01275 -0.03543 D2 -3.12956 -0.00038 0.00441 -0.03549 -0.03102 3.12260 D3 3.10824 -0.00092 0.00370 -0.00024 0.00371 3.11195 D4 0.00135 -0.00033 0.00254 -0.01725 -0.01456 -0.01322 D5 -0.02141 -0.00004 -0.00060 0.01806 0.01761 -0.00379 D6 3.13027 -0.00020 -0.00152 0.00882 0.00753 3.13781 D7 3.13080 -0.00011 0.00128 -0.00015 0.00130 3.13209 D8 -0.00071 -0.00027 0.00036 -0.00939 -0.00878 -0.00949 D9 0.05051 0.00072 -0.00487 -0.01052 -0.01561 0.03489 D10 -3.07590 -0.00038 0.01075 -0.07335 -0.06207 -3.13797 D11 -3.12544 0.00022 -0.00380 0.00667 0.00260 -3.12284 D12 0.03133 -0.00087 0.01183 -0.05616 -0.04385 -0.01252 D13 -0.03491 -0.00016 -0.00083 0.03897 0.03797 0.00306 D14 3.08009 -0.00104 0.00776 0.00890 0.01653 3.09662 D15 3.09143 0.00084 -0.01827 0.10240 0.08492 -3.10684 D16 -0.07676 -0.00004 -0.00968 0.07232 0.06348 -0.01328 D17 2.21811 0.00756 -0.06802 0.12032 0.05277 2.27088 D18 -0.47368 0.00787 0.01135 0.21037 0.22130 -0.25238 D19 -0.90778 0.00656 -0.05074 0.05507 0.00474 -0.90304 D20 2.68362 0.00687 0.02863 0.14512 0.17327 2.85689 D21 -0.00775 -0.00034 0.00584 -0.04014 -0.03395 -0.04170 D22 -3.13777 0.00003 0.00279 -0.01497 -0.01198 3.13344 D23 -3.12409 0.00072 -0.00234 -0.01119 -0.01332 -3.13741 D24 0.02907 0.00110 -0.00540 0.01398 0.00866 0.03773 D25 -2.64793 -0.00368 -0.04247 -0.07387 -0.11457 -2.76250 D26 -1.01808 -0.00118 -0.00815 0.07741 0.06902 -0.94906 D27 0.78456 -0.00845 0.02334 0.04889 0.07186 0.85642 D28 0.46757 -0.00477 -0.03403 -0.10414 -0.13671 0.33086 D29 2.09742 -0.00226 0.00029 0.04714 0.04688 2.14430 D30 -2.38312 -0.00953 0.03178 0.01862 0.04972 -2.33340 D31 0.03660 0.00048 -0.00515 0.01102 0.00619 0.04279 D32 -3.11513 0.00062 -0.00421 0.02021 0.01633 -3.09881 D33 -3.11654 0.00007 -0.00209 -0.01427 -0.01623 -3.13277 D34 0.01491 0.00021 -0.00116 -0.00508 -0.00610 0.00882 D35 1.28154 -0.01108 -0.10556 -0.05829 -0.16649 1.11505 D36 -2.91406 -0.00305 -0.09181 -0.07114 -0.16149 -3.07556 D37 -0.93657 -0.00405 -0.08831 -0.06462 -0.15211 -1.08868 D38 1.53720 -0.00767 -0.11887 0.23354 0.11467 1.65187 Item Value Threshold Converged? Maximum Force 0.051118 0.000450 NO RMS Force 0.011463 0.000300 NO Maximum Displacement 0.362051 0.001800 NO RMS Displacement 0.107362 0.001200 NO Predicted change in Energy=-2.407354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236691 -0.845067 -0.003283 2 6 0 -2.017281 -1.428732 -0.193761 3 6 0 -0.842635 -0.636091 -0.487384 4 6 0 -0.981909 0.800632 -0.531624 5 6 0 -2.287340 1.369689 -0.276200 6 6 0 -3.378487 0.577045 -0.046679 7 1 0 1.043644 -1.044012 -1.553167 8 1 0 -4.116351 -1.458564 0.189726 9 1 0 -1.912883 -2.511189 -0.141929 10 6 0 0.417712 -1.268120 -0.686471 11 6 0 0.140748 1.701717 -0.763391 12 1 0 -2.398319 2.453663 -0.300298 13 1 0 -4.361041 1.017629 0.104584 14 1 0 0.029602 2.741821 -0.426757 15 16 0 2.116897 -0.228226 0.659015 16 8 0 3.400723 -0.444957 0.030683 17 8 0 1.466400 1.181046 0.640727 18 1 0 0.864329 1.583691 -1.573640 19 1 0 0.548488 -2.310637 -0.387875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365250 0.000000 3 C 2.451434 1.447166 0.000000 4 C 2.841040 2.481171 1.444135 0.000000 5 C 2.425056 2.812631 2.480912 1.446795 0.000000 6 C 1.429822 2.428509 2.845429 2.455351 1.368053 7 H 4.556642 3.371240 2.204618 2.923889 4.307209 8 H 1.089694 2.134021 3.442696 3.930526 3.400204 9 H 2.132523 1.088714 2.186496 3.462186 3.901213 10 C 3.741709 2.489529 1.423928 2.502529 3.800482 11 C 4.297786 3.844643 2.551189 1.458091 2.498641 12 H 3.416534 3.902503 3.464352 2.189119 1.089906 13 H 2.178402 3.401015 3.932480 3.445342 2.137564 14 H 4.869678 4.651616 3.489235 2.191430 2.696967 15 S 5.429552 4.388607 3.199908 3.475452 4.777579 16 O 6.649549 5.511167 4.279136 4.590768 5.978392 17 O 5.161293 4.432081 3.147421 2.741047 3.868708 18 H 5.018292 4.391177 3.003516 2.259995 3.414991 19 H 4.077179 2.720038 2.179273 3.470270 4.647493 6 7 8 9 10 6 C 0.000000 7 H 4.944955 0.000000 8 H 2.178080 5.462149 0.000000 9 H 3.419687 3.589603 2.464404 0.000000 10 C 4.269086 1.092326 4.621874 2.696928 0.000000 11 C 3.763453 2.996330 5.386901 4.727810 2.983715 12 H 2.132310 5.064635 4.300846 4.991040 4.683036 13 H 1.087385 6.017402 2.489710 4.301954 5.356015 14 H 4.055341 4.077942 5.933988 5.607895 4.037041 15 S 5.598724 2.590585 6.370819 4.700272 2.403942 16 O 6.856250 2.902287 7.586771 5.703816 3.176516 17 O 4.930545 3.153217 6.191772 5.066034 2.976510 18 H 4.620221 2.633894 6.096880 5.150800 3.019828 19 H 4.886334 1.790928 4.777068 2.481745 1.092293 11 12 13 14 15 11 C 0.000000 12 H 2.688260 0.000000 13 H 4.635457 2.465441 0.000000 14 H 1.098860 2.448230 4.746884 0.000000 15 S 3.106941 5.338538 6.619911 3.789047 0.000000 16 O 3.983240 6.491567 7.898709 4.661465 1.445678 17 O 2.000000 4.176259 5.854333 2.374853 1.552266 18 H 1.092704 3.608757 5.517368 1.831222 3.136355 19 H 4.050463 5.602669 5.951752 5.079181 2.809327 16 17 18 19 16 O 0.000000 17 O 2.599548 0.000000 18 H 3.622508 2.329815 0.000000 19 H 3.433831 3.753989 4.083086 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 3.079780 -0.957870 -0.334421 2 6 0 1.871940 -1.514155 -0.025263 3 6 0 0.744009 -0.694038 0.361348 4 6 0 0.913805 0.740050 0.370653 5 6 0 2.201115 1.279110 -0.010746 6 6 0 3.251735 0.461549 -0.325960 7 1 0 -1.044941 -1.049243 1.599827 8 1 0 3.926524 -1.591571 -0.596873 9 1 0 1.742862 -2.594889 -0.050744 10 6 0 -0.504722 -1.297728 0.683533 11 6 0 -0.165938 1.666686 0.689289 12 1 0 2.334254 2.360850 -0.013501 13 1 0 4.224607 0.880110 -0.572402 14 1 0 -0.066252 2.699651 0.327988 15 16 0 -2.299254 -0.242180 -0.518304 16 8 0 -3.524510 -0.424372 0.227040 17 8 0 -1.623319 1.153794 -0.580743 18 1 0 -0.814971 1.574341 1.563493 19 1 0 -0.681740 -2.341365 0.414107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2690901 0.5928065 0.5056023 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 330.9693690176 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.015400 -0.001967 0.006870 Ang= 1.95 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) = 0.187023811109E-01 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 1.0006 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 0.000770756 -0.000678490 0.000739246 2 6 0.004393572 0.002857248 0.004029138 3 6 0.024148513 0.006266110 -0.006246396 4 6 0.027754877 0.012083948 -0.006670245 5 6 0.006960345 -0.003265403 0.001929894 6 6 0.001768457 0.002474946 -0.000602788 7 1 -0.004657807 0.003533925 0.006794097 8 1 -0.001182811 0.000801607 -0.000229861 9 1 0.001633335 0.000143434 -0.000843870 10 6 0.008378163 0.010683890 0.009193876 11 6 -0.014327272 -0.026567741 0.022948219 12 1 0.001587076 0.000124912 0.000161767 13 1 -0.000594489 -0.000888023 0.000141940 14 1 0.002558624 -0.006687095 -0.000180587 15 16 -0.032533123 0.027055577 -0.014027503 16 8 -0.012186812 -0.002115313 0.000160148 17 8 -0.010364527 -0.024941602 -0.025871396 18 1 -0.001284076 -0.007162439 0.010677124 19 1 -0.002822802 0.006280511 -0.002102802 ------------------------------------------------------------------- Cartesian Forces: Max 0.032533123 RMS 0.011351877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051209698 RMS 0.010857096 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= -2.44D-03 DEPred=-2.41D-02 R= 1.01D-01 Trust test= 1.01D-01 RLast= 6.59D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00935 0.01219 0.01549 0.01880 Eigenvalues --- 0.01952 0.02074 0.02092 0.02107 0.02118 Eigenvalues --- 0.02119 0.02131 0.02407 0.04647 0.07978 Eigenvalues --- 0.10211 0.11738 0.15797 0.15879 0.15984 Eigenvalues --- 0.15994 0.15999 0.16001 0.18282 0.21608 Eigenvalues --- 0.21994 0.22425 0.23401 0.24561 0.25743 Eigenvalues --- 0.31626 0.32534 0.32751 0.32930 0.33502 Eigenvalues --- 0.34861 0.34897 0.34990 0.34995 0.35509 Eigenvalues --- 0.36614 0.37774 0.41557 0.44030 0.45707 Eigenvalues --- 0.45915 0.47626 0.60178 0.891511000.00000 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=-1.86837472D-02 EMin= 5.46956413D-03 Quartic linear search produced a step of -0.48678. Iteration 1 RMS(Cart)= 0.15291427 RMS(Int)= 0.02461424 Iteration 2 RMS(Cart)= 0.04071016 RMS(Int)= 0.00431148 Iteration 3 RMS(Cart)= 0.00165598 RMS(Int)= 0.00414162 Iteration 4 RMS(Cart)= 0.00003885 RMS(Int)= 0.00414161 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00414161 Iteration 1 RMS(Cart)= 0.00106657 RMS(Int)= 0.00016150 Iteration 2 RMS(Cart)= 0.00006289 RMS(Int)= 0.00016590 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00016643 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57995 0.00113 0.00358 -0.01315 -0.00903 2.57092 R2 2.70197 -0.00004 0.00023 0.01666 0.01771 2.71969 R3 2.05922 0.00046 0.00160 -0.00067 0.00093 2.06015 R4 2.73475 -0.00490 0.00159 0.01144 0.01280 2.74755 R5 2.05737 -0.00003 0.00159 -0.00168 -0.00009 2.05728 R6 2.72902 -0.01434 -0.03766 0.05214 0.01171 2.74073 R7 2.69083 -0.02265 -0.06493 0.03386 -0.03051 2.66032 R8 2.73405 -0.00966 -0.00109 0.00811 0.00648 2.74053 R9 2.75539 -0.05121 -0.09123 -0.02945 -0.12366 2.63174 R10 2.58525 -0.00263 0.00159 -0.01794 -0.01603 2.56921 R11 2.05962 -0.00004 0.00225 -0.00226 -0.00001 2.05962 R12 2.05486 0.00020 0.00044 -0.00075 -0.00031 2.05455 R13 2.06420 -0.00733 -0.03298 0.00799 -0.02498 2.03921 R14 4.54279 -0.03492 0.00000 0.00000 0.00000 4.54279 R15 2.06413 -0.00691 -0.02850 0.00885 -0.01965 2.04449 R16 2.07654 -0.00664 -0.02470 0.00710 -0.01759 2.05895 R17 3.77945 -0.03826 0.00000 0.00000 0.00000 3.77945 R18 2.06491 -0.00799 -0.02111 -0.00255 -0.02367 2.04125 R19 2.73193 -0.01057 -0.01105 -0.00810 -0.01915 2.71278 R20 2.93336 -0.04469 -0.12696 -0.00838 -0.13433 2.79903 A1 2.10546 -0.00118 -0.00222 0.00906 0.00700 2.11246 A2 2.10023 0.00194 -0.00169 0.00633 0.00450 2.10473 A3 2.07748 -0.00076 0.00390 -0.01533 -0.01156 2.06593 A4 2.11663 -0.00016 0.00144 0.00277 0.00324 2.11986 A5 2.09909 0.00186 -0.00416 0.01326 0.00939 2.10848 A6 2.06735 -0.00173 0.00253 -0.01642 -0.01370 2.05365 A7 2.06331 -0.00200 -0.00282 -0.01846 -0.02117 2.04214 A8 2.09867 -0.00329 0.00496 -0.00798 0.00052 2.09919 A9 2.12077 0.00538 -0.00197 0.02634 0.02101 2.14178 A10 2.06339 0.00718 0.01191 0.00584 0.01929 2.08268 A11 2.14770 -0.00713 -0.00277 -0.03397 -0.04474 2.10296 A12 2.07112 -0.00005 -0.00880 0.02675 0.02419 2.09531 A13 2.11927 -0.00142 -0.00236 -0.00434 -0.00819 2.11109 A14 2.07049 -0.00087 0.00759 -0.01239 -0.00410 2.06639 A15 2.09294 0.00235 -0.00502 0.01699 0.01269 2.10562 A16 2.09701 -0.00239 -0.00595 0.00436 -0.00168 2.09533 A17 2.08103 0.00010 0.00647 -0.01273 -0.00624 2.07479 A18 2.10514 0.00228 -0.00053 0.00837 0.00786 2.11300 A19 2.12594 -0.00351 0.01196 0.03340 0.03769 2.16364 A20 2.08448 -0.00052 0.02384 0.01180 0.02796 2.11244 A21 1.92209 0.00384 0.00049 0.04507 0.03748 1.95957 A22 2.04696 0.00812 0.02000 0.07613 0.08371 2.13067 A23 1.81096 -0.00414 -0.00445 -0.10831 -0.12200 1.68896 A24 2.16635 -0.00737 0.00796 -0.01362 -0.02086 2.14549 A25 1.66934 -0.00936 -0.07879 -0.04354 -0.10809 1.56124 A26 1.97836 0.00218 0.00061 0.03375 0.02174 2.00010 A27 1.62437 0.00673 -0.00097 -0.05670 -0.05941 1.56496 A28 2.09802 0.00675 0.01891 0.07328 0.09219 2.19021 A29 2.12045 0.00379 -0.06491 -0.03468 -0.11328 2.00717 D1 -0.03543 0.00069 0.00621 -0.01245 -0.00716 -0.04258 D2 3.12260 0.00258 0.01510 0.01604 0.03008 -3.13051 D3 3.11195 -0.00083 -0.00181 -0.02425 -0.02638 3.08556 D4 -0.01322 0.00107 0.00709 0.00423 0.01085 -0.00237 D5 -0.00379 -0.00126 -0.00857 -0.01150 -0.01977 -0.02357 D6 3.13781 -0.00080 -0.00367 -0.00509 -0.00826 3.12954 D7 3.13209 0.00025 -0.00063 0.00022 -0.00091 3.13118 D8 -0.00949 0.00070 0.00428 0.00663 0.01060 0.00110 D9 0.03489 0.00152 0.00760 0.03293 0.03997 0.07487 D10 -3.13797 0.00495 0.03021 0.02994 0.05777 -3.08021 D11 -3.12284 -0.00031 -0.00127 0.00522 0.00407 -3.11876 D12 -0.01252 0.00312 0.02135 0.00223 0.02187 0.00935 D13 0.00306 -0.00299 -0.01848 -0.03049 -0.04752 -0.04446 D14 3.09662 -0.00293 -0.00805 -0.06378 -0.07120 3.02542 D15 -3.10684 -0.00630 -0.04134 -0.02680 -0.06537 3.11097 D16 -0.01328 -0.00624 -0.03090 -0.06009 -0.08905 -0.10234 D17 2.27088 0.00092 -0.02569 0.25790 0.23398 2.50486 D18 -0.25238 -0.00004 -0.10773 0.07567 -0.03243 -0.28481 D19 -0.90304 0.00432 -0.00231 0.25397 0.25203 -0.65101 D20 2.85689 0.00336 -0.08435 0.07173 -0.01438 2.84251 D21 -0.04170 0.00246 0.01653 0.00839 0.02347 -0.01822 D22 3.13344 0.00061 0.00583 -0.00081 0.00413 3.13757 D23 -3.13741 0.00261 0.00648 0.04187 0.04899 -3.08842 D24 0.03773 0.00076 -0.00421 0.03267 0.02964 0.06737 D25 -2.76250 -0.00324 0.05577 -0.05633 0.00657 -2.75593 D26 -0.94906 -0.01372 -0.03360 -0.14323 -0.17297 -1.12203 D27 0.85642 -0.01130 -0.03498 -0.30306 -0.33772 0.51870 D28 0.33086 -0.00299 0.06655 -0.09031 -0.01743 0.31343 D29 2.14430 -0.01347 -0.02282 -0.17721 -0.19697 1.94733 D30 -2.33340 -0.01105 -0.02420 -0.33704 -0.36172 -2.69513 D31 0.04279 -0.00049 -0.00301 0.01311 0.01062 0.05341 D32 -3.09881 -0.00095 -0.00795 0.00660 -0.00114 -3.09995 D33 -3.13277 0.00132 0.00790 0.02186 0.03007 -3.10270 D34 0.00882 0.00086 0.00297 0.01536 0.01831 0.02712 D35 1.11505 -0.01174 0.08105 0.03665 0.11426 1.22930 D36 -3.07556 -0.00736 0.07861 0.07502 0.15544 -2.92012 D37 -1.08868 -0.00523 0.07404 0.09718 0.16875 -0.91992 D38 1.65187 -0.01398 -0.05582 -0.11136 -0.16718 1.48469 Item Value Threshold Converged? Maximum Force 0.051068 0.000450 NO RMS Force 0.009438 0.000300 NO Maximum Displacement 0.750860 0.001800 NO RMS Displacement 0.188655 0.001200 NO Predicted change in Energy=-1.900696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132131 -0.838609 0.098254 2 6 0 -1.925715 -1.412457 -0.158919 3 6 0 -0.781450 -0.618622 -0.576564 4 6 0 -0.956821 0.820579 -0.614170 5 6 0 -2.253359 1.386770 -0.295473 6 6 0 -3.308009 0.587450 0.016342 7 1 0 1.090486 -0.911264 -1.696419 8 1 0 -3.994074 -1.452648 0.360009 9 1 0 -1.799366 -2.492464 -0.105867 10 6 0 0.434692 -1.245810 -0.907445 11 6 0 0.126395 1.658012 -0.868803 12 1 0 -2.367116 2.470323 -0.324746 13 1 0 -4.290200 1.007787 0.217999 14 1 0 0.131510 2.705171 -0.567883 15 16 0 1.748243 -0.163028 0.789937 16 8 0 3.003385 -0.542242 0.205468 17 8 0 1.169716 1.200416 0.774999 18 1 0 0.967697 1.361081 -1.477764 19 1 0 0.631722 -2.269105 -0.616679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360471 0.000000 3 C 2.455499 1.453940 0.000000 4 C 2.827088 2.476380 1.450334 0.000000 5 C 2.424783 2.821642 2.503422 1.450224 0.000000 6 C 1.439196 2.437433 2.861756 2.445400 1.359569 7 H 4.588751 3.422363 2.200878 2.891714 4.292425 8 H 1.090186 2.132842 3.448728 3.916822 3.394413 9 H 2.133815 1.088667 2.183802 3.456083 3.910309 10 C 3.728199 2.481850 1.407781 2.508442 3.811902 11 C 4.217382 3.760701 2.468330 1.392655 2.462825 12 H 3.422457 3.911306 3.481283 2.189601 1.089902 13 H 2.182805 3.404473 3.948147 3.440781 2.134480 14 H 4.863483 4.621070 3.446908 2.176762 2.738610 15 S 4.975228 3.994918 2.911055 3.202557 4.426376 16 O 6.143605 5.018573 3.865538 4.267589 5.621866 17 O 4.808482 4.157042 2.990430 2.568312 3.591389 18 H 4.912338 4.219443 2.791219 2.177546 3.431279 19 H 4.089504 2.735667 2.173191 3.474136 4.668221 6 7 8 9 10 6 C 0.000000 7 H 4.952419 0.000000 8 H 2.179632 5.511329 0.000000 9 H 3.431736 3.658045 2.472853 0.000000 10 C 4.268727 1.079105 4.611203 2.680987 0.000000 11 C 3.704688 2.866287 5.307020 4.638651 2.920398 12 H 2.132330 5.027090 4.301813 4.999951 4.690342 13 H 1.087221 6.024910 2.482257 4.308237 5.354430 14 H 4.081219 3.907920 5.930337 5.563916 3.977118 15 S 5.169851 2.678520 5.901031 4.337542 2.403942 16 O 6.414489 2.722597 7.058127 5.192948 2.886480 17 O 4.582719 3.251674 5.820283 4.819620 3.058578 18 H 4.594836 2.286141 5.992801 4.938477 2.721256 19 H 4.907352 1.794445 4.797762 2.494195 1.081896 11 12 13 14 15 11 C 0.000000 12 H 2.678328 0.000000 13 H 4.594589 2.476255 0.000000 14 H 1.089551 2.521388 4.801067 0.000000 15 S 2.949237 5.011311 6.177437 3.561470 0.000000 16 O 3.777863 6.180530 7.456482 4.403570 1.435544 17 O 2.000000 3.915518 5.491634 2.268368 1.481182 18 H 1.080181 3.698763 5.535875 1.825834 2.841589 19 H 3.967515 5.616087 5.971602 4.999602 2.767805 16 17 18 19 16 O 0.000000 17 O 2.592984 0.000000 18 H 3.255753 2.267502 0.000000 19 H 3.046763 3.776743 3.746011 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 2.854954 -0.987311 -0.445551 2 6 0 1.665352 -1.523328 -0.060306 3 6 0 0.597295 -0.694428 0.474596 4 6 0 0.820543 0.738540 0.489886 5 6 0 2.092937 1.264137 0.033912 6 6 0 3.083003 0.432463 -0.386227 7 1 0 -1.153298 -0.929324 1.787650 8 1 0 3.664604 -1.627806 -0.795893 9 1 0 1.500404 -2.598799 -0.097029 10 6 0 -0.595809 -1.283521 0.934293 11 6 0 -0.202796 1.609255 0.856110 12 1 0 2.242955 2.343568 0.048320 13 1 0 4.050861 0.822016 -0.692083 14 1 0 -0.207135 2.656336 0.554907 15 16 0 -2.047784 -0.158573 -0.616577 16 8 0 -3.244959 -0.498825 0.098816 17 8 0 -1.428633 1.186069 -0.666466 18 1 0 -0.983505 1.338260 1.551701 19 1 0 -0.854487 -2.299876 0.668573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1227911 0.6774050 0.5792405 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 337.0823051671 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.008884 0.008233 0.005985 Ang= -1.55 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) = 0.307117827526E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0001 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 0.001049372 -0.002360945 -0.000736788 2 6 0.001214452 0.001053542 0.002868930 3 6 0.015731631 -0.008674646 -0.015465192 4 6 0.006244896 0.002767507 -0.007720765 5 6 0.000764743 -0.002721399 0.003401336 6 6 0.000197829 0.001725031 0.001222459 7 1 0.000085348 0.003268126 0.003396409 8 1 -0.000665133 0.000686236 0.000376686 9 1 0.000821181 -0.000068264 0.000190579 10 6 -0.014282695 0.018491573 0.024322363 11 6 0.001253180 -0.004419204 0.019295656 12 1 0.001434462 0.000064280 -0.000871640 13 1 -0.000700135 -0.000988802 0.000184276 14 1 -0.003701567 -0.000356048 -0.006030832 15 16 -0.005725481 -0.001166848 -0.008146967 16 8 -0.000416156 0.001516960 0.002450573 17 8 -0.001399783 -0.008309633 -0.013245295 18 1 0.001529823 0.000006548 -0.000649611 19 1 -0.003435964 -0.000514012 -0.004842175 ------------------------------------------------------------------- Cartesian Forces: Max 0.024322363 RMS 0.006899591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031198770 RMS 0.004620000 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= -1.56D-02 DEPred=-1.90D-02 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-01 DXNew= 8.4853D-01 2.4460D+00 Trust test= 8.22D-01 RLast= 8.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00964 0.01345 0.01399 0.01576 Eigenvalues --- 0.01921 0.02077 0.02094 0.02106 0.02118 Eigenvalues --- 0.02119 0.02131 0.03415 0.04523 0.07922 Eigenvalues --- 0.11609 0.12004 0.15761 0.15797 0.15980 Eigenvalues --- 0.15997 0.15999 0.16014 0.18374 0.20054 Eigenvalues --- 0.21988 0.22394 0.23022 0.24641 0.25791 Eigenvalues --- 0.29600 0.32296 0.32650 0.32810 0.32975 Eigenvalues --- 0.34191 0.34863 0.34897 0.34992 0.34997 Eigenvalues --- 0.36666 0.40142 0.41739 0.43563 0.45142 Eigenvalues --- 0.45745 0.46041 0.55155 0.890021000.00000 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=-1.08482665D-02 EMin= 6.65370701D-03 Quartic linear search produced a step of -0.06047. Iteration 1 RMS(Cart)= 0.07481784 RMS(Int)= 0.01280967 Iteration 2 RMS(Cart)= 0.01367147 RMS(Int)= 0.00057509 Iteration 3 RMS(Cart)= 0.00048456 RMS(Int)= 0.00035591 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00035591 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57092 -0.00131 0.00055 -0.00577 -0.00520 2.56572 R2 2.71969 0.00068 -0.00107 0.00768 0.00651 2.72619 R3 2.06015 0.00023 -0.00006 0.00102 0.00096 2.06112 R4 2.74755 -0.00158 -0.00077 0.00178 0.00114 2.74869 R5 2.05728 0.00017 0.00001 0.00072 0.00072 2.05800 R6 2.74073 -0.00833 -0.00071 -0.02113 -0.02179 2.71894 R7 2.66032 -0.03120 0.00185 -0.09969 -0.09782 2.56250 R8 2.74053 -0.00121 -0.00039 0.00149 0.00106 2.74159 R9 2.63174 -0.00704 0.00748 -0.05492 -0.04753 2.58421 R10 2.56921 0.00121 0.00097 -0.00214 -0.00130 2.56791 R11 2.05962 -0.00006 0.00000 0.00018 0.00018 2.05980 R12 2.05455 0.00028 0.00002 0.00072 0.00074 2.05529 R13 2.03921 -0.00142 0.00151 -0.01218 -0.01067 2.02854 R14 4.54279 -0.01066 0.00000 0.00000 0.00000 4.54279 R15 2.04449 -0.00144 0.00119 -0.01139 -0.01020 2.03429 R16 2.05895 -0.00203 0.00106 -0.01118 -0.01011 2.04884 R17 3.77945 -0.00955 0.00000 0.00000 0.00000 3.77945 R18 2.04125 0.00156 0.00143 -0.00304 -0.00161 2.03964 R19 2.71278 -0.00176 0.00116 -0.00854 -0.00738 2.70541 R20 2.79903 -0.00485 0.00812 -0.05808 -0.04994 2.74909 A1 2.11246 -0.00160 -0.00042 -0.00382 -0.00426 2.10820 A2 2.10473 0.00180 -0.00027 0.00939 0.00903 2.11376 A3 2.06593 -0.00019 0.00070 -0.00534 -0.00473 2.06120 A4 2.11986 -0.00094 -0.00020 -0.00249 -0.00246 2.11741 A5 2.10848 0.00130 -0.00057 0.00897 0.00816 2.11664 A6 2.05365 -0.00031 0.00083 -0.00537 -0.00480 2.04884 A7 2.04214 0.00428 0.00128 0.01005 0.01083 2.05297 A8 2.09919 0.00167 -0.00003 0.00834 0.00717 2.10636 A9 2.14178 -0.00599 -0.00127 -0.01933 -0.02177 2.12001 A10 2.08268 -0.00204 -0.00117 -0.00512 -0.00599 2.07669 A11 2.10296 -0.00044 0.00271 -0.00696 -0.00461 2.09834 A12 2.09531 0.00244 -0.00146 0.01125 0.00981 2.10512 A13 2.11109 0.00090 0.00050 0.00317 0.00360 2.11469 A14 2.06639 -0.00211 0.00025 -0.01264 -0.01238 2.05401 A15 2.10562 0.00120 -0.00077 0.00935 0.00859 2.11422 A16 2.09533 -0.00057 0.00010 -0.00139 -0.00141 2.09392 A17 2.07479 -0.00094 0.00038 -0.00767 -0.00724 2.06755 A18 2.11300 0.00151 -0.00048 0.00914 0.00871 2.12171 A19 2.16364 -0.00183 -0.00228 -0.01812 -0.02152 2.14212 A20 2.11244 -0.00046 -0.00169 -0.00763 -0.01045 2.10198 A21 1.95957 0.00167 -0.00227 -0.00067 -0.00417 1.95540 A22 2.13067 -0.00266 -0.00506 -0.00290 -0.00789 2.12278 A23 1.68896 0.00184 0.00738 0.01890 0.02589 1.71486 A24 2.14549 0.00207 0.00126 0.00483 0.00654 2.15203 A25 1.56124 0.00589 0.00654 0.03378 0.04025 1.60150 A26 2.00010 0.00008 -0.00131 -0.00731 -0.00827 1.99184 A27 1.56496 -0.00375 0.00359 -0.01076 -0.00702 1.55794 A28 2.19021 -0.00170 -0.00557 0.01816 0.01259 2.20280 A29 2.00717 0.01018 0.00685 0.03861 0.04509 2.05226 D1 -0.04258 -0.00041 0.00043 -0.01164 -0.01141 -0.05399 D2 -3.13051 -0.00159 -0.00182 -0.03624 -0.03849 3.11418 D3 3.08556 0.00054 0.00160 0.00919 0.01085 3.09641 D4 -0.00237 -0.00064 -0.00066 -0.01542 -0.01623 -0.01860 D5 -0.02357 0.00085 0.00120 0.01617 0.01735 -0.00622 D6 3.12954 0.00046 0.00050 0.00764 0.00821 3.13775 D7 3.13118 -0.00009 0.00006 -0.00432 -0.00436 3.12682 D8 0.00110 -0.00048 -0.00064 -0.01285 -0.01350 -0.01239 D9 0.07487 -0.00041 -0.00242 -0.00396 -0.00620 0.06867 D10 -3.08021 -0.00359 -0.00349 -0.08130 -0.08558 3.11740 D11 -3.11876 0.00079 -0.00025 0.02032 0.02026 -3.09851 D12 0.00935 -0.00239 -0.00132 -0.05702 -0.05913 -0.04978 D13 -0.04446 0.00119 0.00287 0.01603 0.01887 -0.02559 D14 3.02542 0.00053 0.00431 0.00321 0.00759 3.03301 D15 3.11097 0.00439 0.00395 0.09518 0.09866 -3.07355 D16 -0.10234 0.00372 0.00538 0.08236 0.08739 -0.01495 D17 2.50486 0.00495 -0.01415 0.21987 0.20567 2.71053 D18 -0.28481 0.00685 0.00196 0.31468 0.31615 0.03134 D19 -0.65101 0.00167 -0.01524 0.13822 0.12347 -0.52754 D20 2.84251 0.00357 0.00087 0.23303 0.23396 3.07646 D21 -0.01822 -0.00105 -0.00142 -0.01269 -0.01419 -0.03241 D22 3.13757 -0.00044 -0.00025 -0.00327 -0.00355 3.13402 D23 -3.08842 -0.00027 -0.00296 0.00083 -0.00226 -3.09068 D24 0.06737 0.00034 -0.00179 0.01026 0.00837 0.07575 D25 -2.75593 -0.00288 -0.00040 -0.07960 -0.08004 -2.83597 D26 -1.12203 0.00488 0.01046 -0.02782 -0.01705 -1.13908 D27 0.51870 0.00192 0.02042 -0.02754 -0.00715 0.51155 D28 0.31343 -0.00373 0.00105 -0.09320 -0.09217 0.22126 D29 1.94733 0.00403 0.01191 -0.04142 -0.02917 1.91815 D30 -2.69513 0.00106 0.02187 -0.04113 -0.01927 -2.71440 D31 0.05341 -0.00001 -0.00064 -0.00344 -0.00396 0.04945 D32 -3.09995 0.00037 0.00007 0.00516 0.00536 -3.09459 D33 -3.10270 -0.00066 -0.00182 -0.01326 -0.01514 -3.11783 D34 0.02712 -0.00028 -0.00111 -0.00465 -0.00582 0.02130 D35 1.22930 0.00308 -0.00691 -0.05834 -0.06568 1.16363 D36 -2.92012 0.00131 -0.00940 -0.05553 -0.06465 -2.98477 D37 -0.91992 0.00138 -0.01020 -0.06306 -0.07319 -0.99311 D38 1.48469 0.00493 0.01011 0.07226 0.08237 1.56706 Item Value Threshold Converged? Maximum Force 0.031213 0.000450 NO RMS Force 0.004408 0.000300 NO Maximum Displacement 0.324119 0.001800 NO RMS Displacement 0.081144 0.001200 NO Predicted change in Energy=-7.153551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123673 -0.849761 0.097273 2 6 0 -1.924523 -1.419699 -0.186642 3 6 0 -0.788513 -0.617929 -0.613664 4 6 0 -0.953488 0.811102 -0.641991 5 6 0 -2.238841 1.377749 -0.279279 6 6 0 -3.290938 0.582290 0.047667 7 1 0 1.138773 -0.761248 -1.524903 8 1 0 -3.984700 -1.458140 0.376783 9 1 0 -1.782712 -2.497832 -0.127089 10 6 0 0.411100 -1.197160 -0.867040 11 6 0 0.114080 1.622138 -0.911420 12 1 0 -2.338191 2.462990 -0.301082 13 1 0 -4.268973 0.998215 0.278645 14 1 0 0.099792 2.679318 -0.671307 15 16 0 1.740024 -0.142429 0.836029 16 8 0 3.003598 -0.601937 0.344269 17 8 0 1.207658 1.205585 0.710484 18 1 0 0.944839 1.321811 -1.531580 19 1 0 0.530292 -2.263725 -0.782877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357718 0.000000 3 C 2.451969 1.454545 0.000000 4 C 2.831022 2.475222 1.438802 0.000000 5 C 2.426216 2.816575 2.489577 1.450786 0.000000 6 C 1.442640 2.435149 2.853071 2.447786 1.358881 7 H 4.561550 3.407093 2.136663 2.762133 4.187501 8 H 1.090696 2.136178 3.450007 3.921174 3.394217 9 H 2.136505 1.089049 2.181564 3.449896 3.905297 10 C 3.680382 2.442867 1.356016 2.438414 3.741364 11 C 4.196522 3.732824 2.433358 1.367506 2.448584 12 H 3.427826 3.906340 3.462842 2.182282 1.089997 13 H 2.181656 3.399889 3.939764 3.446015 2.139337 14 H 4.841058 4.597248 3.415296 2.144875 2.704990 15 S 4.970074 4.013250 2.953170 3.216951 4.402978 16 O 6.137253 5.023641 3.911265 4.316007 5.638362 17 O 4.833313 4.184197 3.010527 2.579798 3.589934 18 H 4.890980 4.190224 2.758563 2.157740 3.421579 19 H 4.015647 2.663455 2.115780 3.417018 4.602395 6 7 8 9 10 6 C 0.000000 7 H 4.888805 0.000000 8 H 2.180133 5.509269 0.000000 9 H 3.434012 3.674872 2.486684 0.000000 10 C 4.208113 1.073457 4.575835 2.655577 0.000000 11 C 3.687178 2.665874 5.286547 4.602950 2.835247 12 H 2.136910 4.897217 4.306478 4.994856 4.612549 13 H 1.087610 5.965921 2.474697 4.309114 5.294841 14 H 4.051111 3.693996 5.907633 5.535601 3.893881 15 S 5.143667 2.513650 5.891898 4.345709 2.403942 16 O 6.411828 2.645138 7.040628 5.169657 2.922773 17 O 4.589683 2.978277 5.845286 4.833130 2.982661 18 H 4.580690 2.092079 5.972465 4.899164 2.659268 19 H 4.836466 1.782775 4.730637 2.415543 1.076500 11 12 13 14 15 11 C 0.000000 12 H 2.663302 0.000000 13 H 4.584396 2.491900 0.000000 14 H 1.084200 2.475404 4.776465 0.000000 15 S 2.968327 4.971225 6.141644 3.595091 0.000000 16 O 3.856498 6.192331 7.446816 4.497791 1.431640 17 O 2.000000 3.895816 5.497543 2.304041 1.454757 18 H 1.079331 3.687099 5.528604 1.815765 2.895150 19 H 3.910203 5.549969 5.899154 4.963009 2.929881 16 17 18 19 16 O 0.000000 17 O 2.574228 0.000000 18 H 3.384982 2.260406 0.000000 19 H 3.185787 3.837325 3.686255 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 2.845255 -0.999980 -0.449333 2 6 0 1.672596 -1.525279 -0.010779 3 6 0 0.619652 -0.678860 0.528279 4 6 0 0.828365 0.744468 0.501320 5 6 0 2.077049 1.262065 -0.025617 6 6 0 3.058874 0.426743 -0.455518 7 1 0 -1.188141 -0.741375 1.665513 8 1 0 3.648583 -1.641266 -0.814069 9 1 0 1.493352 -2.599365 -0.026276 10 6 0 -0.557390 -1.214077 0.936805 11 6 0 -0.175240 1.594631 0.875582 12 1 0 2.209848 2.343807 -0.042717 13 1 0 4.013948 0.806310 -0.811411 14 1 0 -0.159004 2.645501 0.609317 15 16 0 -2.049220 -0.153810 -0.621788 16 8 0 -3.257734 -0.562310 0.027993 17 8 0 -1.466641 1.178910 -0.593928 18 1 0 -0.934238 1.334121 1.597394 19 1 0 -0.716794 -2.277845 0.893903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1352743 0.6772340 0.5811914 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 338.0388502481 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005350 -0.002338 -0.001550 Ang= 0.69 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) = -0.491066469408E-03 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.001381261 -0.003449610 0.000659446 2 6 -0.006602691 -0.002008282 0.002697862 3 6 -0.014729223 -0.001013801 0.003388912 4 6 -0.009732532 0.005636376 -0.001329236 5 6 -0.005730196 -0.000765210 0.003501426 6 6 0.001157174 0.003810016 -0.000770626 7 1 0.005754206 0.001225955 -0.003310937 8 1 -0.000052248 0.000575361 0.000095694 9 1 -0.000231589 -0.000042303 -0.000487841 10 6 0.015580250 -0.008200166 -0.001502913 11 6 0.008938619 0.012178963 0.003782503 12 1 0.000327835 0.000095032 0.000000609 13 1 0.000044017 -0.000448238 0.000273690 14 1 -0.000979340 0.002456532 -0.003175814 15 16 0.001432032 -0.010233950 -0.001924900 16 8 -0.000211545 -0.000109062 0.001868590 17 8 -0.004350354 0.004028911 -0.006052076 18 1 0.003867746 -0.000386132 0.000192343 19 1 0.004136577 -0.003350392 0.002093269 ------------------------------------------------------------------- Cartesian Forces: Max 0.015580250 RMS 0.004850669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026738652 RMS 0.004409898 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 6 7 DE= -3.56D-03 DEPred=-7.15D-03 R= 4.98D-01 Trust test= 4.98D-01 RLast= 5.51D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.01147 0.01317 0.01559 0.01858 Eigenvalues --- 0.02046 0.02086 0.02093 0.02110 0.02118 Eigenvalues --- 0.02130 0.02148 0.03711 0.04429 0.07966 Eigenvalues --- 0.11121 0.11880 0.15626 0.15825 0.15917 Eigenvalues --- 0.15994 0.15998 0.16001 0.18062 0.21372 Eigenvalues --- 0.21990 0.22164 0.22869 0.24561 0.25653 Eigenvalues --- 0.31289 0.32311 0.32772 0.32857 0.32993 Eigenvalues --- 0.34221 0.34858 0.34898 0.34992 0.34995 Eigenvalues --- 0.36377 0.41379 0.43283 0.43777 0.45692 Eigenvalues --- 0.45940 0.49813 0.61821 0.890511000.00000 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=-3.76484388D-03 EMin= 6.29384035D-03 Quartic linear search produced a step of -0.26558. Iteration 1 RMS(Cart)= 0.07857062 RMS(Int)= 0.00360714 Iteration 2 RMS(Cart)= 0.00509025 RMS(Int)= 0.00030083 Iteration 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.00030079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030079 Iteration 1 RMS(Cart)= 0.00005964 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56572 -0.00076 0.00138 -0.00299 -0.00169 2.56403 R2 2.72619 0.00302 -0.00173 0.00373 0.00195 2.72814 R3 2.06112 -0.00026 -0.00026 -0.00024 -0.00050 2.06062 R4 2.74869 0.00637 -0.00030 0.00772 0.00740 2.75609 R5 2.05800 -0.00001 -0.00019 0.00006 -0.00014 2.05787 R6 2.71894 0.01533 0.00579 0.01481 0.02056 2.73950 R7 2.56250 0.02674 0.02598 0.01005 0.03607 2.59856 R8 2.74159 0.00418 -0.00028 0.00384 0.00364 2.74522 R9 2.58421 0.01487 0.01262 0.01657 0.02906 2.61327 R10 2.56791 -0.00143 0.00035 -0.00214 -0.00177 2.56614 R11 2.05980 0.00006 -0.00005 -0.00011 -0.00016 2.05964 R12 2.05529 -0.00015 -0.00020 0.00005 -0.00014 2.05514 R13 2.02854 0.00643 0.00283 0.01228 0.01511 2.04365 R14 4.54279 -0.00421 0.00000 0.00000 0.00000 4.54279 R15 2.03429 0.00394 0.00271 0.00677 0.00948 2.04377 R16 2.04884 0.00170 0.00269 0.00092 0.00361 2.05245 R17 3.77945 -0.00204 0.00000 0.00000 0.00000 3.77945 R18 2.03964 0.00297 0.00043 0.00780 0.00823 2.04787 R19 2.70541 -0.00079 0.00196 -0.00102 0.00094 2.70635 R20 2.74909 0.00942 0.01326 0.01146 0.02476 2.77385 A1 2.10820 0.00156 0.00113 -0.00085 0.00021 2.10841 A2 2.11376 -0.00025 -0.00240 0.00577 0.00341 2.11717 A3 2.06120 -0.00131 0.00126 -0.00502 -0.00372 2.05748 A4 2.11741 0.00045 0.00065 0.00091 0.00155 2.11895 A5 2.11664 -0.00030 -0.00217 0.00225 0.00011 2.11675 A6 2.04884 -0.00014 0.00128 -0.00280 -0.00149 2.04735 A7 2.05297 -0.00272 -0.00288 0.00130 -0.00138 2.05158 A8 2.10636 0.00186 -0.00191 0.00102 -0.00087 2.10549 A9 2.12001 0.00080 0.00578 -0.00769 -0.00225 2.11776 A10 2.07669 -0.00184 0.00159 -0.00828 -0.00698 2.06971 A11 2.09834 -0.00055 0.00123 0.00119 0.00118 2.09952 A12 2.10512 0.00227 -0.00261 0.00184 -0.00131 2.10381 A13 2.11469 0.00077 -0.00096 0.00520 0.00439 2.11907 A14 2.05401 -0.00072 0.00329 -0.00918 -0.00598 2.04803 A15 2.11422 -0.00004 -0.00228 0.00413 0.00176 2.11597 A16 2.09392 0.00178 0.00038 0.00169 0.00208 2.09600 A17 2.06755 -0.00134 0.00192 -0.00639 -0.00449 2.06306 A18 2.12171 -0.00044 -0.00231 0.00468 0.00234 2.12406 A19 2.14212 0.00130 0.00572 0.00769 0.01231 2.15443 A20 2.10198 0.00354 0.00278 0.01893 0.02061 2.12259 A21 1.95540 -0.00310 0.00111 0.00126 0.00121 1.95661 A22 2.12278 0.00099 0.00210 -0.00537 -0.00295 2.11983 A23 1.71486 -0.00717 -0.00688 -0.00866 -0.01610 1.69875 A24 2.15203 0.00045 -0.00174 0.00500 0.00321 2.15524 A25 1.60150 0.00573 -0.01069 0.06118 0.05094 1.65244 A26 1.99184 -0.00119 0.00220 -0.00540 -0.00300 1.98884 A27 1.55794 0.00062 0.00187 -0.02098 -0.01908 1.53886 A28 2.20280 0.00219 -0.00334 -0.00152 -0.00486 2.19793 A29 2.05226 0.00775 -0.01198 0.05043 0.03769 2.08995 D1 -0.05399 0.00003 0.00303 -0.00437 -0.00130 -0.05529 D2 3.11418 0.00002 0.01022 -0.02070 -0.01044 3.10374 D3 3.09641 0.00008 -0.00288 0.01013 0.00728 3.10369 D4 -0.01860 0.00007 0.00431 -0.00620 -0.00186 -0.02046 D5 -0.00622 -0.00018 -0.00461 0.00609 0.00155 -0.00468 D6 3.13775 0.00024 -0.00218 0.01415 0.01197 -3.13346 D7 3.12682 -0.00023 0.00116 -0.00793 -0.00671 3.12011 D8 -0.01239 0.00019 0.00358 0.00013 0.00372 -0.00868 D9 0.06867 -0.00010 0.00165 -0.00840 -0.00682 0.06185 D10 3.11740 -0.00079 0.02273 -0.07338 -0.05061 3.06679 D11 -3.09851 -0.00009 -0.00538 0.00740 0.00199 -3.09652 D12 -0.04978 -0.00078 0.01570 -0.05759 -0.04180 -0.09157 D13 -0.02559 0.00005 -0.00501 0.01926 0.01427 -0.01132 D14 3.03301 -0.00145 -0.00202 -0.05242 -0.05443 2.97858 D15 -3.07355 0.00069 -0.02620 0.08429 0.05830 -3.01525 D16 -0.01495 -0.00081 -0.02321 0.01261 -0.01039 -0.02534 D17 2.71053 0.00130 -0.05462 0.14430 0.08996 2.80048 D18 0.03134 -0.00247 -0.08396 0.07106 -0.01294 0.01840 D19 -0.52754 0.00040 -0.03279 0.07730 0.04454 -0.48300 D20 3.07646 -0.00337 -0.06214 0.00406 -0.05836 3.01811 D21 -0.03241 -0.00003 0.00377 -0.01822 -0.01447 -0.04688 D22 3.13402 -0.00047 0.00094 -0.02484 -0.02385 3.11017 D23 -3.09068 0.00161 0.00060 0.05378 0.05428 -3.03640 D24 0.07575 0.00117 -0.00222 0.04716 0.04491 0.12065 D25 -2.83597 0.00009 0.02126 -0.05989 -0.03837 -2.87434 D26 -1.13908 0.00258 0.00453 0.00652 0.01155 -1.12754 D27 0.51155 -0.00138 0.00190 -0.02374 -0.02176 0.48979 D28 0.22126 -0.00163 0.02448 -0.13324 -0.10869 0.11258 D29 1.91815 0.00086 0.00775 -0.06683 -0.05877 1.85938 D30 -2.71440 -0.00311 0.00512 -0.09709 -0.09208 -2.80648 D31 0.04945 0.00020 0.00105 0.00558 0.00663 0.05608 D32 -3.09459 -0.00023 -0.00142 -0.00276 -0.00418 -3.09877 D33 -3.11783 0.00065 0.00402 0.01223 0.01627 -3.10157 D34 0.02130 0.00021 0.00154 0.00390 0.00545 0.02676 D35 1.16363 -0.00125 0.01744 -0.10945 -0.09180 1.07183 D36 -2.98477 -0.00006 0.01717 -0.10434 -0.08720 -3.07197 D37 -0.99311 -0.00123 0.01944 -0.11034 -0.09116 -1.08428 D38 1.56706 0.00328 -0.02187 0.17909 0.15721 1.72427 Item Value Threshold Converged? Maximum Force 0.026721 0.000450 NO RMS Force 0.004432 0.000300 NO Maximum Displacement 0.454587 0.001800 NO RMS Displacement 0.080403 0.001200 NO Predicted change in Energy=-2.681688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099980 -0.851933 0.129507 2 6 0 -1.915113 -1.419316 -0.209816 3 6 0 -0.796184 -0.614744 -0.687066 4 6 0 -0.967906 0.824513 -0.712165 5 6 0 -2.237917 1.380664 -0.278422 6 6 0 -3.270721 0.581145 0.093187 7 1 0 1.180192 -0.739322 -1.569017 8 1 0 -3.946600 -1.458368 0.452794 9 1 0 -1.766865 -2.496593 -0.151802 10 6 0 0.424400 -1.193944 -0.943203 11 6 0 0.110689 1.651374 -0.967696 12 1 0 -2.334662 2.466273 -0.276963 13 1 0 -4.235955 0.991233 0.381086 14 1 0 0.072054 2.715629 -0.754391 15 16 0 1.625525 -0.183706 0.877691 16 8 0 2.930755 -0.695194 0.584826 17 8 0 1.173358 1.196388 0.664396 18 1 0 0.964625 1.353005 -1.564474 19 1 0 0.585910 -2.255765 -0.816193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356825 0.000000 3 C 2.455713 1.458460 0.000000 4 C 2.839828 2.486830 1.449683 0.000000 5 C 2.427765 2.819360 2.495443 1.452710 0.000000 6 C 1.443670 2.435432 2.856970 2.451689 1.357942 7 H 4.606249 3.448294 2.167814 2.791791 4.224150 8 H 1.090433 2.137175 3.454867 3.929542 3.393284 9 H 2.135706 1.088977 2.184053 3.461516 3.907818 10 C 3.699856 2.462107 1.375101 2.462938 3.762775 11 C 4.216491 3.755980 2.456921 1.382881 2.462587 12 H 3.429493 3.908751 3.468107 2.180092 1.089913 13 H 2.179676 3.397972 3.943619 3.450092 2.139804 14 H 4.854954 4.619866 3.442347 2.158615 2.710101 15 S 4.830808 3.904550 2.915293 3.204689 4.325510 16 O 6.049929 4.963692 3.938813 4.380782 5.636449 17 O 4.768977 4.140628 2.997623 2.572591 3.543961 18 H 4.924666 4.220634 2.782504 2.177248 3.451227 19 H 4.055968 2.706004 2.149373 3.451562 4.635387 6 7 8 9 10 6 C 0.000000 7 H 4.931245 0.000000 8 H 2.178473 5.557764 0.000000 9 H 3.434250 3.712364 2.488914 0.000000 10 C 4.228353 1.081455 4.596125 2.669242 0.000000 11 C 3.701999 2.687164 5.305646 4.625638 2.862664 12 H 2.137037 4.929446 4.305078 4.996809 4.631791 13 H 1.087536 6.011020 2.467673 4.306426 5.314851 14 H 4.055682 3.718639 5.918541 5.559856 3.929957 15 S 5.017337 2.548217 5.731830 4.232920 2.403942 16 O 6.350516 2.775870 6.920829 5.084810 2.977489 17 O 4.522681 2.955530 5.771176 4.790533 2.976408 18 H 4.613216 2.103408 6.007771 4.927077 2.676709 19 H 4.873257 1.794300 4.773868 2.456617 1.081517 11 12 13 14 15 11 C 0.000000 12 H 2.668505 0.000000 13 H 4.598729 2.494732 0.000000 14 H 1.086109 2.466252 4.777216 0.000000 15 S 3.011261 4.902927 5.998670 3.671935 0.000000 16 O 3.983650 6.201788 7.365274 4.647514 1.432137 17 O 2.000000 3.847723 5.420610 2.352429 1.467859 18 H 1.083685 3.712458 5.564361 1.819248 2.960142 19 H 3.938847 5.578365 5.935221 4.998262 2.871144 16 17 18 19 16 O 0.000000 17 O 2.583188 0.000000 18 H 3.560938 2.244095 0.000000 19 H 3.145875 3.801920 3.704939 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 2.766864 -1.058863 -0.472949 2 6 0 1.613493 -1.540491 0.055013 3 6 0 0.609436 -0.650468 0.626707 4 6 0 0.851290 0.776304 0.540639 5 6 0 2.075542 1.236896 -0.091363 6 6 0 3.008979 0.362411 -0.547409 7 1 0 -1.232318 -0.617350 1.769625 8 1 0 3.531822 -1.727910 -0.868246 9 1 0 1.407624 -2.609458 0.083252 10 6 0 -0.591153 -1.146409 1.077853 11 6 0 -0.141944 1.674293 0.886273 12 1 0 2.222755 2.313800 -0.172094 13 1 0 3.944513 0.702174 -0.985668 14 1 0 -0.082058 2.721641 0.605014 15 16 0 -1.979271 -0.171377 -0.625490 16 8 0 -3.255406 -0.593127 -0.130897 17 8 0 -1.437123 1.191074 -0.559068 18 1 0 -0.920020 1.456491 1.608447 19 1 0 -0.818794 -2.202971 1.038657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0378906 0.6909026 0.5942386 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 337.6634264655 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.015844 0.001055 0.005555 Ang= 1.93 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) = -0.296738959491E-02 A.U. after 17 cycles NFock= 16 Conv=0.75D-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 0.000988859 -0.001600238 0.000515113 2 6 -0.001572602 -0.000231518 -0.000476993 3 6 0.002370053 -0.002552510 0.000656252 4 6 0.003871915 0.004790089 -0.000498062 5 6 -0.002192311 -0.000904969 0.000161506 6 6 0.000757596 0.002192717 -0.000267805 7 1 -0.000040502 -0.000270501 -0.001241680 8 1 -0.000003870 0.000210640 0.000002355 9 1 -0.000110632 0.000025693 -0.000844065 10 6 0.002301883 0.002145031 0.006980351 11 6 -0.002297983 0.000077009 0.004648014 12 1 -0.000117474 0.000213822 -0.000340038 13 1 0.000070727 -0.000115494 0.000169511 14 1 -0.000284166 -0.000193509 -0.001374403 15 16 -0.000062123 0.000466043 -0.004439633 16 8 -0.002128239 -0.000405090 0.000693668 17 8 -0.002384444 -0.003839868 -0.004765815 18 1 0.000625990 -0.000210348 0.001040032 19 1 0.000207324 0.000203004 -0.000618310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006980351 RMS 0.002003401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635877 RMS 0.001228083 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 7 8 DE= -2.48D-03 DEPred=-2.68D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 1.4270D+00 1.0180D+00 Trust test= 9.23D-01 RLast= 3.39D-01 DXMaxT set to 1.02D+00 ITU= 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.01216 0.01312 0.01531 0.01781 Eigenvalues --- 0.02061 0.02082 0.02097 0.02115 0.02119 Eigenvalues --- 0.02128 0.02235 0.03705 0.04426 0.07761 Eigenvalues --- 0.10900 0.11849 0.15493 0.15820 0.15887 Eigenvalues --- 0.15997 0.15998 0.16000 0.17710 0.21313 Eigenvalues --- 0.21978 0.22161 0.23012 0.24407 0.25658 Eigenvalues --- 0.31425 0.32357 0.32752 0.32940 0.33123 Eigenvalues --- 0.34787 0.34894 0.34935 0.34994 0.35000 Eigenvalues --- 0.36254 0.41331 0.42984 0.43926 0.45635 Eigenvalues --- 0.45933 0.49200 0.59690 0.889351000.00000 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=-6.70740137D-04 EMin= 6.24830271D-03 Quartic linear search produced a step of 0.01612. Iteration 1 RMS(Cart)= 0.02659515 RMS(Int)= 0.00057005 Iteration 2 RMS(Cart)= 0.00058058 RMS(Int)= 0.00013020 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013020 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56403 -0.00054 -0.00003 -0.00250 -0.00254 2.56149 R2 2.72814 0.00137 0.00003 0.00410 0.00414 2.73228 R3 2.06062 -0.00011 -0.00001 -0.00037 -0.00038 2.06024 R4 2.75609 0.00058 0.00012 0.00355 0.00365 2.75974 R5 2.05787 -0.00009 0.00000 -0.00026 -0.00026 2.05761 R6 2.73950 0.00321 0.00033 0.01113 0.01144 2.75094 R7 2.59856 -0.00034 0.00058 -0.00041 0.00018 2.59874 R8 2.74522 0.00103 0.00006 0.00385 0.00392 2.74914 R9 2.61327 -0.00395 0.00047 -0.01095 -0.01050 2.60276 R10 2.56614 -0.00126 -0.00003 -0.00403 -0.00404 2.56210 R11 2.05964 0.00022 0.00000 0.00061 0.00061 2.06024 R12 2.05514 -0.00006 0.00000 -0.00020 -0.00020 2.05494 R13 2.04365 0.00058 0.00024 0.00355 0.00379 2.04745 R14 4.54279 -0.00564 0.00000 0.00000 0.00000 4.54279 R15 2.04377 -0.00024 0.00015 0.00022 0.00038 2.04415 R16 2.05245 -0.00045 0.00006 -0.00135 -0.00129 2.05116 R17 3.77945 -0.00408 0.00000 0.00000 0.00000 3.77945 R18 2.04787 -0.00002 0.00013 0.00081 0.00095 2.04881 R19 2.70635 -0.00194 0.00002 -0.00275 -0.00273 2.70362 R20 2.77385 -0.00202 0.00040 -0.00614 -0.00573 2.76812 A1 2.10841 0.00036 0.00000 0.00123 0.00113 2.10954 A2 2.11717 0.00000 0.00006 0.00169 0.00176 2.11893 A3 2.05748 -0.00036 -0.00006 -0.00274 -0.00278 2.05470 A4 2.11895 0.00014 0.00002 0.00126 0.00117 2.12013 A5 2.11675 0.00012 0.00000 0.00131 0.00136 2.11811 A6 2.04735 -0.00025 -0.00002 -0.00252 -0.00249 2.04486 A7 2.05158 -0.00053 -0.00002 -0.00095 -0.00111 2.05048 A8 2.10549 -0.00029 -0.00001 -0.00111 -0.00111 2.10438 A9 2.11776 0.00088 -0.00004 0.00440 0.00432 2.12208 A10 2.06971 -0.00034 -0.00011 -0.00254 -0.00271 2.06700 A11 2.09952 -0.00018 0.00002 0.00241 0.00237 2.10190 A12 2.10381 0.00053 -0.00002 0.00029 0.00035 2.10416 A13 2.11907 0.00015 0.00007 0.00210 0.00211 2.12119 A14 2.04803 -0.00009 -0.00010 -0.00246 -0.00254 2.04549 A15 2.11597 -0.00006 0.00003 0.00043 0.00047 2.11645 A16 2.09600 0.00027 0.00003 0.00111 0.00108 2.09707 A17 2.06306 -0.00024 -0.00007 -0.00231 -0.00237 2.06069 A18 2.12406 -0.00002 0.00004 0.00130 0.00135 2.12541 A19 2.15443 -0.00039 0.00020 -0.00767 -0.00809 2.14634 A20 2.12259 0.00044 0.00033 -0.00174 -0.00203 2.12056 A21 1.95661 -0.00039 0.00002 -0.01030 -0.01096 1.94566 A22 2.11983 0.00056 -0.00005 0.00330 0.00325 2.12308 A23 1.69875 -0.00156 -0.00026 -0.00583 -0.00622 1.69253 A24 2.15524 -0.00022 0.00005 -0.00029 -0.00032 2.15492 A25 1.65244 0.00223 0.00082 0.02505 0.02594 1.67838 A26 1.98884 -0.00025 -0.00005 -0.00269 -0.00265 1.98618 A27 1.53886 -0.00097 -0.00031 -0.02032 -0.02064 1.51822 A28 2.19793 0.00322 -0.00008 0.01474 0.01466 2.21259 A29 2.08995 0.00321 0.00061 0.02544 0.02590 2.11585 D1 -0.05529 0.00048 -0.00002 0.02468 0.02467 -0.03062 D2 3.10374 0.00045 -0.00017 0.02203 0.02185 3.12559 D3 3.10369 0.00022 0.00012 0.01208 0.01221 3.11590 D4 -0.02046 0.00019 -0.00003 0.00943 0.00939 -0.01108 D5 -0.00468 0.00005 0.00002 0.00242 0.00246 -0.00222 D6 -3.13346 -0.00014 0.00019 -0.00636 -0.00615 -3.13961 D7 3.12011 0.00029 -0.00011 0.01463 0.01452 3.13463 D8 -0.00868 0.00011 0.00006 0.00586 0.00592 -0.00276 D9 0.06185 -0.00069 -0.00011 -0.03374 -0.03384 0.02801 D10 3.06679 -0.00022 -0.00082 -0.01432 -0.01519 3.05160 D11 -3.09652 -0.00066 0.00003 -0.03115 -0.03110 -3.12762 D12 -0.09157 -0.00019 -0.00067 -0.01173 -0.01245 -0.10402 D13 -0.01132 0.00034 0.00023 0.01656 0.01680 0.00547 D14 2.97858 0.00049 -0.00088 0.01780 0.01693 2.99551 D15 -3.01525 -0.00004 0.00094 -0.00255 -0.00160 -3.01685 D16 -0.02534 0.00011 -0.00017 -0.00130 -0.00147 -0.02681 D17 2.80048 -0.00110 0.00145 -0.06255 -0.06098 2.73950 D18 0.01840 0.00019 -0.00021 0.00863 0.00832 0.02672 D19 -0.48300 -0.00072 0.00072 -0.04282 -0.04200 -0.52500 D20 3.01811 0.00057 -0.00094 0.02835 0.02729 3.04540 D21 -0.04688 0.00019 -0.00023 0.00934 0.00908 -0.03780 D22 3.11017 0.00013 -0.00038 0.00504 0.00464 3.11481 D23 -3.03640 0.00010 0.00088 0.00790 0.00876 -3.02764 D24 0.12065 0.00004 0.00072 0.00360 0.00433 0.12498 D25 -2.87434 -0.00025 -0.00062 -0.01340 -0.01398 -2.88832 D26 -1.12754 0.00155 0.00019 0.01361 0.01388 -1.11366 D27 0.48979 -0.00071 -0.00035 -0.01491 -0.01525 0.47454 D28 0.11258 -0.00017 -0.00175 -0.01237 -0.01410 0.09847 D29 1.85938 0.00162 -0.00095 0.01464 0.01375 1.87314 D30 -2.80648 -0.00063 -0.00148 -0.01388 -0.01537 -2.82185 D31 0.05608 -0.00038 0.00011 -0.01940 -0.01930 0.03679 D32 -3.09877 -0.00019 -0.00007 -0.01034 -0.01040 -3.10917 D33 -3.10157 -0.00032 0.00026 -0.01496 -0.01471 -3.11628 D34 0.02676 -0.00014 0.00009 -0.00590 -0.00581 0.02095 D35 1.07183 -0.00073 -0.00148 -0.03281 -0.03423 1.03759 D36 -3.07197 0.00001 -0.00141 -0.02534 -0.02664 -3.09861 D37 -1.08428 -0.00030 -0.00147 -0.02954 -0.03118 -1.11546 D38 1.72427 -0.00022 0.00253 0.05949 0.06202 1.78629 Item Value Threshold Converged? Maximum Force 0.003900 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.168953 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy=-3.415974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088556 -0.853224 0.140743 2 6 0 -1.910561 -1.419475 -0.218439 3 6 0 -0.786861 -0.611454 -0.684423 4 6 0 -0.965410 0.832949 -0.715846 5 6 0 -2.239175 1.383054 -0.278464 6 6 0 -3.261595 0.581921 0.110190 7 1 0 1.165913 -0.752180 -1.608473 8 1 0 -3.934457 -1.459297 0.465911 9 1 0 -1.766720 -2.498234 -0.184369 10 6 0 0.432402 -1.192325 -0.943549 11 6 0 0.102437 1.662305 -0.978317 12 1 0 -2.342144 2.468388 -0.285935 13 1 0 -4.225084 0.987618 0.409520 14 1 0 0.056570 2.728970 -0.782683 15 16 0 1.612560 -0.183293 0.891667 16 8 0 2.920097 -0.721762 0.674232 17 8 0 1.178200 1.193028 0.641100 18 1 0 0.962401 1.361905 -1.566262 19 1 0 0.585587 -2.257556 -0.834326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355480 0.000000 3 C 2.457062 1.460391 0.000000 4 C 2.843356 2.492817 1.455736 0.000000 5 C 2.428605 2.822367 2.500416 1.454783 0.000000 6 C 1.445862 2.436981 2.860046 2.453123 1.355805 7 H 4.601138 3.441245 2.164947 2.802134 4.233529 8 H 1.090233 2.136839 3.456801 3.932707 3.392202 9 H 2.135183 1.088840 2.184059 3.467181 3.911069 10 C 3.699707 2.463099 1.375195 2.471329 3.769913 11 C 4.214572 3.758582 2.459106 1.377323 2.459862 12 H 3.431077 3.912327 3.473201 2.180569 1.090234 13 H 2.180054 3.397859 3.946533 3.451933 2.138580 14 H 4.855579 4.625751 3.446660 2.154949 2.708537 15 S 4.807618 3.895236 2.902517 3.203557 4.319550 16 O 6.033722 4.961745 3.949638 4.409830 5.652960 17 O 4.758436 4.135749 2.979032 2.562425 3.544031 18 H 4.922491 4.219787 2.780593 2.172431 3.450936 19 H 4.052436 2.704154 2.148426 3.459892 4.641368 6 7 8 9 10 6 C 0.000000 7 H 4.933199 0.000000 8 H 2.178498 5.551293 0.000000 9 H 3.436389 3.698258 2.490249 0.000000 10 C 4.231304 1.083462 4.596446 2.667937 0.000000 11 C 3.697132 2.712529 5.303462 4.629707 2.873848 12 H 2.135664 4.942431 4.304352 5.000876 4.640193 13 H 1.087428 6.013488 2.464759 4.306672 5.317436 14 H 4.051822 3.745794 5.918519 5.568305 3.942548 15 S 4.995362 2.602658 5.707789 4.235131 2.403942 16 O 6.342794 2.879033 6.897265 5.085204 3.004541 17 O 4.512992 2.973981 5.762359 4.793680 2.959263 18 H 4.610966 2.124277 6.005674 4.925281 2.681932 19 H 4.873966 1.789481 4.770601 2.452288 1.081717 11 12 13 14 15 11 C 0.000000 12 H 2.665546 0.000000 13 H 4.594423 2.494353 0.000000 14 H 1.085426 2.463431 4.773491 0.000000 15 S 3.030437 4.904880 5.973406 3.702139 0.000000 16 O 4.043995 6.228174 7.351575 4.714863 1.430692 17 O 2.000000 3.857300 5.412143 2.375780 1.464825 18 H 1.084186 3.712622 5.563614 1.817524 2.975191 19 H 3.952149 5.586313 5.934716 5.014775 2.887264 16 17 18 19 16 O 0.000000 17 O 2.588768 0.000000 18 H 3.632362 2.224306 0.000000 19 H 3.175586 3.799290 3.711902 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 2.745809 -1.078989 -0.479100 2 6 0 1.603110 -1.546042 0.080746 3 6 0 0.601256 -0.640825 0.637172 4 6 0 0.857826 0.788611 0.536906 5 6 0 2.083177 1.228492 -0.112258 6 6 0 2.996322 0.341513 -0.578778 7 1 0 -1.204340 -0.598809 1.830928 8 1 0 3.503756 -1.756557 -0.872831 9 1 0 1.399609 -2.613666 0.146614 10 6 0 -0.597273 -1.126440 1.105005 11 6 0 -0.116747 1.698242 0.883026 12 1 0 2.242830 2.303461 -0.199213 13 1 0 3.927142 0.665947 -1.037925 14 1 0 -0.043491 2.744838 0.604783 15 16 0 -1.972772 -0.168581 -0.618204 16 8 0 -3.262277 -0.609211 -0.182431 17 8 0 -1.435657 1.191520 -0.532498 18 1 0 -0.898549 1.491176 1.605084 19 1 0 -0.820025 -2.184942 1.096950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170604 0.6923577 0.5953592 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 337.5017901610 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004439 -0.000668 0.001910 Ang= 0.56 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) = -0.322251438564E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 -0.000097841 -0.000107271 0.000008743 2 6 0.000661992 0.000591703 0.000354492 3 6 0.000351153 0.000202708 -0.000536028 4 6 -0.000092698 -0.001653057 0.000818480 5 6 0.000037738 -0.000312732 -0.000076809 6 6 -0.000285238 0.000002097 -0.000003168 7 1 0.000798673 0.000633650 0.002129013 8 1 -0.000029184 0.000059463 0.000018167 9 1 -0.000052129 -0.000027670 -0.000455867 10 6 0.000389863 0.002180591 0.002989793 11 6 0.001138665 0.001211158 0.002149967 12 1 -0.000085257 0.000140442 -0.000262666 13 1 0.000003673 -0.000057804 0.000205852 14 1 0.000014181 -0.000036336 -0.000676669 15 16 -0.000108860 -0.000549104 -0.005322014 16 8 -0.002184406 -0.000353941 -0.000020348 17 8 -0.001728992 -0.002335686 -0.002859602 18 1 0.000606412 -0.000000291 0.000671437 19 1 0.000662254 0.000412078 0.000867231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322014 RMS 0.001220735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006628142 RMS 0.001107264 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 7 8 9 DE= -2.55D-04 DEPred=-3.42D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.7120D+00 4.5031D-01 Trust test= 7.47D-01 RLast= 1.50D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 0 0 0 1 0 Eigenvalues --- 0.00664 0.01107 0.01312 0.01574 0.01766 Eigenvalues --- 0.02082 0.02084 0.02112 0.02117 0.02127 Eigenvalues --- 0.02151 0.03102 0.04308 0.04602 0.05936 Eigenvalues --- 0.09747 0.11803 0.14787 0.15816 0.15909 Eigenvalues --- 0.15998 0.16000 0.16001 0.16990 0.21586 Eigenvalues --- 0.21993 0.22655 0.22821 0.24539 0.25604 Eigenvalues --- 0.31492 0.32388 0.32775 0.32936 0.33170 Eigenvalues --- 0.34859 0.34894 0.34988 0.34994 0.36189 Eigenvalues --- 0.38040 0.41315 0.43284 0.43925 0.45683 Eigenvalues --- 0.45980 0.49809 0.61298 0.887281000.00000 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=-1.83688259D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81690 0.18310 Iteration 1 RMS(Cart)= 0.03712449 RMS(Int)= 0.00101790 Iteration 2 RMS(Cart)= 0.00117236 RMS(Int)= 0.00031375 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00031375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031375 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56149 0.00001 0.00047 -0.00478 -0.00433 2.55715 R2 2.73228 -0.00012 -0.00076 0.00749 0.00674 2.73903 R3 2.06024 0.00000 0.00007 -0.00065 -0.00058 2.05966 R4 2.75974 -0.00064 -0.00067 0.00707 0.00637 2.76611 R5 2.05761 0.00001 0.00005 -0.00036 -0.00031 2.05730 R6 2.75094 -0.00109 -0.00209 0.02111 0.01899 2.76993 R7 2.59874 -0.00161 -0.00003 0.00342 0.00340 2.60214 R8 2.74914 0.00023 -0.00072 0.00835 0.00766 2.75680 R9 2.60276 0.00139 0.00192 -0.00689 -0.00498 2.59778 R10 2.56210 0.00027 0.00074 -0.00659 -0.00582 2.55628 R11 2.06024 0.00015 -0.00011 0.00128 0.00117 2.06141 R12 2.05494 0.00003 0.00004 -0.00027 -0.00023 2.05471 R13 2.04745 -0.00051 -0.00069 0.00685 0.00616 2.05361 R14 4.54279 -0.00663 0.00000 0.00000 0.00000 4.54279 R15 2.04415 -0.00022 -0.00007 0.00133 0.00126 2.04541 R16 2.05116 -0.00016 0.00024 -0.00199 -0.00176 2.04940 R17 3.77945 -0.00285 0.00000 0.00000 0.00000 3.77945 R18 2.04881 0.00012 -0.00017 0.00298 0.00280 2.05162 R19 2.70362 -0.00186 0.00050 -0.00656 -0.00606 2.69755 R20 2.76812 -0.00153 0.00105 -0.01141 -0.01036 2.75776 A1 2.10954 -0.00024 -0.00021 0.00133 0.00092 2.11047 A2 2.11893 0.00019 -0.00032 0.00418 0.00391 2.12284 A3 2.05470 0.00005 0.00051 -0.00544 -0.00487 2.04982 A4 2.12013 0.00013 -0.00021 0.00278 0.00235 2.12247 A5 2.11811 0.00004 -0.00025 0.00258 0.00244 2.12055 A6 2.04486 -0.00018 0.00046 -0.00532 -0.00476 2.04010 A7 2.05048 0.00049 0.00020 -0.00221 -0.00219 2.04828 A8 2.10438 -0.00004 0.00020 -0.00224 -0.00191 2.10247 A9 2.12208 -0.00051 -0.00079 0.00476 0.00407 2.12615 A10 2.06700 -0.00036 0.00050 -0.00621 -0.00587 2.06113 A11 2.10190 0.00002 -0.00043 0.00536 0.00494 2.10684 A12 2.10416 0.00038 -0.00006 0.00259 0.00260 2.10676 A13 2.12119 0.00018 -0.00039 0.00470 0.00422 2.12541 A14 2.04549 -0.00011 0.00046 -0.00579 -0.00528 2.04021 A15 2.11645 -0.00007 -0.00009 0.00113 0.00109 2.11754 A16 2.09707 -0.00020 -0.00020 0.00155 0.00122 2.09829 A17 2.06069 0.00001 0.00043 -0.00503 -0.00456 2.05613 A18 2.12541 0.00019 -0.00025 0.00353 0.00332 2.12873 A19 2.14634 0.00057 0.00148 0.01010 0.01004 2.15638 A20 2.12056 0.00068 0.00037 0.02215 0.02098 2.14153 A21 1.94566 -0.00022 0.00201 0.00038 0.00078 1.94644 A22 2.12308 0.00005 -0.00060 0.00929 0.00852 2.13160 A23 1.69253 0.00135 0.00114 -0.00459 -0.00364 1.68889 A24 2.15492 0.00015 0.00006 -0.00125 -0.00139 2.15352 A25 1.67838 0.00094 -0.00475 0.05183 0.04694 1.72532 A26 1.98618 -0.00024 0.00049 -0.00776 -0.00691 1.97927 A27 1.51822 -0.00222 0.00378 -0.04901 -0.04526 1.47296 A28 2.21259 0.00268 -0.00268 0.03492 0.03224 2.24483 A29 2.11585 0.00043 -0.00474 0.05185 0.04704 2.16289 D1 -0.03062 -0.00004 -0.00452 0.03829 0.03382 0.00320 D2 3.12559 -0.00011 -0.00400 0.03545 0.03148 -3.12611 D3 3.11590 0.00008 -0.00223 0.02027 0.01804 3.13394 D4 -0.01108 0.00001 -0.00172 0.01744 0.01571 0.00463 D5 -0.00222 0.00020 -0.00045 0.00701 0.00658 0.00436 D6 -3.13961 0.00010 0.00113 -0.00731 -0.00616 3.13742 D7 3.13463 0.00009 -0.00266 0.02441 0.02174 -3.12682 D8 -0.00276 -0.00001 -0.00108 0.01008 0.00900 0.00624 D9 0.02801 -0.00021 0.00620 -0.05374 -0.04754 -0.01953 D10 3.05160 -0.00086 0.00278 -0.05038 -0.04761 3.00399 D11 -3.12762 -0.00014 0.00569 -0.05096 -0.04525 3.11032 D12 -0.10402 -0.00078 0.00228 -0.04760 -0.04532 -0.14934 D13 0.00547 0.00031 -0.00308 0.02561 0.02253 0.02800 D14 2.99551 0.00067 -0.00310 0.03879 0.03566 3.03118 D15 -3.01685 0.00093 0.00029 0.02273 0.02304 -2.99381 D16 -0.02681 0.00128 0.00027 0.03591 0.03617 0.00936 D17 2.73950 0.00229 0.01117 0.06230 0.07368 2.81318 D18 0.02672 -0.00066 -0.00152 -0.03235 -0.03404 -0.00732 D19 -0.52500 0.00169 0.00769 0.06530 0.07316 -0.45184 D20 3.04540 -0.00126 -0.00500 -0.02935 -0.03457 3.01084 D21 -0.03780 -0.00017 -0.00166 0.01765 0.01593 -0.02187 D22 3.11481 0.00009 -0.00085 0.01401 0.01313 3.12794 D23 -3.02764 -0.00049 -0.00160 0.00420 0.00259 -3.02505 D24 0.12498 -0.00024 -0.00079 0.00056 -0.00022 0.12476 D25 -2.88832 -0.00024 0.00256 -0.04341 -0.04090 -2.92921 D26 -1.11366 0.00179 -0.00254 0.01820 0.01571 -1.09795 D27 0.47454 0.00003 0.00279 -0.04413 -0.04132 0.43322 D28 0.09847 0.00006 0.00258 -0.03070 -0.02815 0.07033 D29 1.87314 0.00209 -0.00252 0.03091 0.02846 1.90160 D30 -2.82185 0.00033 0.00281 -0.03142 -0.02857 -2.85042 D31 0.03679 -0.00009 0.00353 -0.03489 -0.03138 0.00541 D32 -3.10917 0.00001 0.00190 -0.02004 -0.01812 -3.12729 D33 -3.11628 -0.00036 0.00269 -0.03115 -0.02849 3.13842 D34 0.02095 -0.00026 0.00106 -0.01630 -0.01523 0.00572 D35 1.03759 -0.00013 0.00627 -0.03323 -0.02690 1.01069 D36 -3.09861 0.00041 0.00488 -0.01343 -0.00806 -3.10666 D37 -1.11546 -0.00005 0.00571 -0.02641 -0.02125 -1.13671 D38 1.78629 -0.00146 -0.01136 0.00178 -0.00958 1.77671 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.169644 0.001800 NO RMS Displacement 0.037098 0.001200 NO Predicted change in Energy=-4.714897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093247 -0.855771 0.141848 2 6 0 -1.927606 -1.422097 -0.247599 3 6 0 -0.790644 -0.612193 -0.688014 4 6 0 -0.970265 0.842279 -0.715782 5 6 0 -2.249404 1.385133 -0.271573 6 6 0 -3.261255 0.583866 0.133398 7 1 0 1.215953 -0.733314 -1.518702 8 1 0 -3.942422 -1.458769 0.463156 9 1 0 -1.795949 -2.502728 -0.258510 10 6 0 0.433275 -1.197210 -0.924413 11 6 0 0.087740 1.675217 -0.992553 12 1 0 -2.357241 2.470518 -0.287910 13 1 0 -4.220312 0.984500 0.452668 14 1 0 0.035652 2.746560 -0.832417 15 16 0 1.640531 -0.179327 0.888150 16 8 0 2.924168 -0.765196 0.671951 17 8 0 1.198831 1.180340 0.595079 18 1 0 0.957647 1.366394 -1.564016 19 1 0 0.610153 -2.256864 -0.792485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353187 0.000000 3 C 2.459672 1.463760 0.000000 4 C 2.850606 2.502618 1.465785 0.000000 5 C 2.429946 2.825715 2.508130 1.458838 0.000000 6 C 1.449431 2.438783 2.865169 2.456933 1.352728 7 H 4.619700 3.460070 2.175119 2.811890 4.248746 8 H 1.089928 2.136820 3.460576 3.939344 3.390267 9 H 2.134417 1.088676 2.183858 3.475619 3.914237 10 C 3.699980 2.466254 1.376991 2.484546 3.780404 11 C 4.220361 3.769606 2.469119 1.374686 2.462966 12 H 3.433743 3.916460 3.481008 2.181269 1.090851 13 H 2.180248 3.396849 3.951355 3.456632 2.137641 14 H 4.869906 4.644792 3.461912 2.156793 2.718365 15 S 4.839752 3.945377 2.929552 3.229943 4.350182 16 O 6.041398 4.981646 3.958881 4.435807 5.681549 17 O 4.772117 4.154202 2.969430 2.556876 3.561369 18 H 4.925214 4.222952 2.781853 2.170494 3.457736 19 H 4.068318 2.726528 2.162889 3.479698 4.659673 6 7 8 9 10 6 C 0.000000 7 H 4.950736 0.000000 8 H 2.178321 5.573407 0.000000 9 H 3.439153 3.713551 2.493591 0.000000 10 C 4.235651 1.086721 4.597878 2.667816 0.000000 11 C 3.697916 2.711221 5.308781 4.641372 2.893937 12 H 2.134057 4.954503 4.303044 5.004906 4.652348 13 H 1.087305 6.032425 2.459044 4.306282 5.320909 14 H 4.059512 3.738131 5.931978 5.589200 3.964831 15 S 5.017929 2.506013 5.743427 4.303768 2.403942 16 O 6.353696 2.778124 6.904686 5.115103 2.989910 17 O 4.523416 2.851392 5.780552 4.823102 2.923641 18 H 4.614401 2.116023 6.008464 4.925114 2.693720 19 H 4.890276 1.793206 4.789522 2.476874 1.082386 11 12 13 14 15 11 C 0.000000 12 H 2.665888 0.000000 13 H 4.596201 2.495543 0.000000 14 H 1.084496 2.469539 4.782209 0.000000 15 S 3.063908 4.938317 5.991128 3.754570 0.000000 16 O 4.095303 6.267731 7.358879 4.789475 1.427483 17 O 2.000000 3.884569 5.424550 2.417390 1.459343 18 H 1.085670 3.719679 5.569929 1.813882 2.978036 19 H 3.971675 5.604299 5.948969 5.036457 2.863979 16 17 18 19 16 O 0.000000 17 O 2.601501 0.000000 18 H 3.662025 2.180476 0.000000 19 H 3.118384 3.753166 3.720755 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 2.749593 -1.095105 -0.471527 2 6 0 1.619919 -1.551962 0.116889 3 6 0 0.604215 -0.637571 0.641128 4 6 0 0.868577 0.799673 0.527250 5 6 0 2.101397 1.221573 -0.128771 6 6 0 2.998914 0.326775 -0.601710 7 1 0 -1.269258 -0.562910 1.743702 8 1 0 3.509383 -1.775605 -0.855690 9 1 0 1.429716 -2.617653 0.232399 10 6 0 -0.605646 -1.120062 1.087833 11 6 0 -0.090780 1.719915 0.877320 12 1 0 2.272158 2.295558 -0.214521 13 1 0 3.924816 0.637742 -1.079451 14 1 0 -0.000736 2.771042 0.626010 15 16 0 -1.995754 -0.155486 -0.619835 16 8 0 -3.267531 -0.636236 -0.184898 17 8 0 -1.440449 1.188720 -0.499715 18 1 0 -0.887871 1.512369 1.584604 19 1 0 -0.859435 -2.172062 1.066751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0124163 0.6872633 0.5897518 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 337.1576429027 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002757 -0.000620 0.001293 Ang= 0.36 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) = -0.316675031627E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.001394393 0.001857765 -0.000430647 2 6 0.003454983 0.001221463 -0.000318162 3 6 0.003746438 0.001576527 -0.001302504 4 6 -0.000840253 -0.006644240 0.000417504 5 6 0.003762435 0.000706675 -0.000908113 6 6 -0.001351535 -0.002785976 0.000202376 7 1 -0.002684672 -0.000968449 -0.000992673 8 1 0.000064052 -0.000199414 0.000078191 9 1 0.000062925 -0.000147275 0.000093998 10 6 -0.001041817 0.006135779 0.005733188 11 6 -0.000004951 -0.001077379 -0.001416688 12 1 0.000027260 -0.000079621 0.000071368 13 1 -0.000027256 0.000126956 0.000150581 14 1 0.000108440 -0.000429160 0.000821586 15 16 -0.002406187 0.000372109 -0.003008877 16 8 -0.000640869 0.000067600 0.000144397 17 8 0.001243149 -0.000963560 0.001775196 18 1 -0.000245262 0.000326213 -0.000189893 19 1 -0.001832485 0.000903985 -0.000920827 ------------------------------------------------------------------- Cartesian Forces: Max 0.006644240 RMS 0.001958523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008627281 RMS 0.001550547 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 5.58D-05 DEPred=-4.71D-04 R=-1.18D-01 Trust test=-1.18D-01 RLast= 2.19D-01 DXMaxT set to 5.09D-01 ITU= -1 1 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52820. Iteration 1 RMS(Cart)= 0.01954508 RMS(Int)= 0.00028005 Iteration 2 RMS(Cart)= 0.00032850 RMS(Int)= 0.00008308 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008308 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55715 0.00082 0.00229 0.00000 0.00230 2.55945 R2 2.73903 -0.00174 -0.00356 0.00000 -0.00357 2.73546 R3 2.05966 0.00008 0.00030 0.00000 0.00030 2.05997 R4 2.76611 -0.00261 -0.00336 0.00000 -0.00335 2.76275 R5 2.05730 0.00015 0.00016 0.00000 0.00016 2.05746 R6 2.76993 -0.00735 -0.01003 0.00000 -0.01002 2.75991 R7 2.60214 -0.00863 -0.00179 0.00000 -0.00179 2.60034 R8 2.75680 -0.00217 -0.00405 0.00000 -0.00405 2.75275 R9 2.59778 -0.00054 0.00263 0.00000 0.00264 2.60042 R10 2.55628 0.00186 0.00307 0.00000 0.00306 2.55935 R11 2.06141 -0.00008 -0.00062 0.00000 -0.00062 2.06079 R12 2.05471 0.00012 0.00012 0.00000 0.00012 2.05483 R13 2.05361 -0.00180 -0.00325 0.00000 -0.00325 2.05035 R14 4.54279 -0.00329 0.00000 0.00000 0.00000 4.54279 R15 2.04541 -0.00130 -0.00067 0.00000 -0.00067 2.04474 R16 2.04940 -0.00031 0.00093 0.00000 0.00093 2.05033 R17 3.77945 0.00081 0.00000 0.00000 0.00000 3.77945 R18 2.05162 -0.00019 -0.00148 0.00000 -0.00148 2.05014 R19 2.69755 -0.00063 0.00320 0.00000 0.00320 2.70075 R20 2.75776 -0.00221 0.00547 0.00000 0.00547 2.76323 A1 2.11047 -0.00086 -0.00049 0.00000 -0.00043 2.11003 A2 2.12284 0.00024 -0.00207 0.00000 -0.00208 2.12076 A3 2.04982 0.00063 0.00257 0.00000 0.00256 2.05238 A4 2.12247 -0.00001 -0.00124 0.00000 -0.00118 2.12129 A5 2.12055 0.00001 -0.00129 0.00000 -0.00132 2.11923 A6 2.04010 0.00000 0.00251 0.00000 0.00248 2.04258 A7 2.04828 0.00113 0.00116 0.00000 0.00121 2.04950 A8 2.10247 -0.00008 0.00101 0.00000 0.00098 2.10345 A9 2.12615 -0.00100 -0.00215 0.00000 -0.00217 2.12398 A10 2.06113 0.00107 0.00310 0.00000 0.00314 2.06427 A11 2.10684 -0.00105 -0.00261 0.00000 -0.00261 2.10423 A12 2.10676 -0.00005 -0.00137 0.00000 -0.00139 2.10537 A13 2.12541 -0.00044 -0.00223 0.00000 -0.00220 2.12320 A14 2.04021 0.00022 0.00279 0.00000 0.00278 2.04299 A15 2.11754 0.00021 -0.00057 0.00000 -0.00059 2.11695 A16 2.09829 -0.00088 -0.00064 0.00000 -0.00061 2.09768 A17 2.05613 0.00053 0.00241 0.00000 0.00240 2.05853 A18 2.12873 0.00035 -0.00175 0.00000 -0.00176 2.12697 A19 2.15638 -0.00070 -0.00530 0.00000 -0.00490 2.15148 A20 2.14153 -0.00151 -0.01108 0.00000 -0.01068 2.13086 A21 1.94644 0.00135 -0.00041 0.00000 0.00001 1.94646 A22 2.13160 0.00020 -0.00450 0.00000 -0.00446 2.12714 A23 1.68889 -0.00107 0.00192 0.00000 0.00197 1.69086 A24 2.15352 -0.00011 0.00074 0.00000 0.00079 2.15431 A25 1.72532 -0.00093 -0.02479 0.00000 -0.02476 1.70055 A26 1.97927 0.00001 0.00365 0.00000 0.00356 1.98283 A27 1.47296 0.00156 0.02391 0.00000 0.02391 1.49687 A28 2.24483 0.00056 -0.01703 0.00000 -0.01703 2.22780 A29 2.16289 -0.00116 -0.02485 0.00000 -0.02483 2.13807 D1 0.00320 -0.00031 -0.01786 0.00000 -0.01787 -0.01468 D2 -3.12611 0.00012 -0.01663 0.00000 -0.01663 3.14044 D3 3.13394 -0.00020 -0.00953 0.00000 -0.00953 3.12441 D4 0.00463 0.00022 -0.00830 0.00000 -0.00829 -0.00366 D5 0.00436 -0.00010 -0.00348 0.00000 -0.00348 0.00088 D6 3.13742 0.00016 0.00325 0.00000 0.00324 3.14067 D7 -3.12682 -0.00020 -0.01148 0.00000 -0.01148 -3.13830 D8 0.00624 0.00006 -0.00475 0.00000 -0.00475 0.00149 D9 -0.01953 0.00052 0.02511 0.00000 0.02511 0.00558 D10 3.00399 0.00084 0.02515 0.00000 0.02515 3.02914 D11 3.11032 0.00011 0.02390 0.00000 0.02390 3.13421 D12 -0.14934 0.00044 0.02394 0.00000 0.02394 -0.12540 D13 0.02800 -0.00036 -0.01190 0.00000 -0.01190 0.01610 D14 3.03118 -0.00061 -0.01884 0.00000 -0.01883 3.01235 D15 -2.99381 -0.00076 -0.01217 0.00000 -0.01217 -3.00599 D16 0.00936 -0.00100 -0.01911 0.00000 -0.01910 -0.00975 D17 2.81318 -0.00231 -0.03892 0.00000 -0.03899 2.77420 D18 -0.00732 0.00096 0.01798 0.00000 0.01803 0.01071 D19 -0.45184 -0.00182 -0.03864 0.00000 -0.03870 -0.49054 D20 3.01084 0.00144 0.01826 0.00000 0.01832 3.02916 D21 -0.02187 0.00001 -0.00842 0.00000 -0.00840 -0.03027 D22 3.12794 -0.00006 -0.00693 0.00000 -0.00692 3.12102 D23 -3.02505 0.00034 -0.00137 0.00000 -0.00137 -3.02642 D24 0.12476 0.00027 0.00011 0.00000 0.00011 0.12487 D25 -2.92921 0.00036 0.02160 0.00000 0.02161 -2.90760 D26 -1.09795 -0.00144 -0.00830 0.00000 -0.00832 -1.10626 D27 0.43322 -0.00027 0.02182 0.00000 0.02182 0.45504 D28 0.07033 0.00019 0.01487 0.00000 0.01487 0.08520 D29 1.90160 -0.00161 -0.01503 0.00000 -0.01505 1.88654 D30 -2.85042 -0.00044 0.01509 0.00000 0.01508 -2.83534 D31 0.00541 0.00022 0.01657 0.00000 0.01658 0.02199 D32 -3.12729 -0.00005 0.00957 0.00000 0.00956 -3.11772 D33 3.13842 0.00030 0.01505 0.00000 0.01506 -3.12971 D34 0.00572 0.00003 0.00804 0.00000 0.00804 0.01376 D35 1.01069 -0.00055 0.01421 0.00000 0.01419 1.02489 D36 -3.10666 -0.00086 0.00426 0.00000 0.00413 -3.10254 D37 -1.13671 -0.00061 0.01123 0.00000 0.01137 -1.12534 D38 1.77671 -0.00007 0.00506 0.00000 0.00506 1.78177 Item Value Threshold Converged? Maximum Force 0.008649 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.090562 0.001800 NO RMS Displacement 0.019573 0.001200 NO Predicted change in Energy=-2.180160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090870 -0.854367 0.141374 2 6 0 -1.918674 -1.420821 -0.232108 3 6 0 -0.788713 -0.611811 -0.686083 4 6 0 -0.967792 0.837344 -0.715820 5 6 0 -2.244083 1.384084 -0.275240 6 6 0 -3.261561 0.582936 0.121193 7 1 0 1.190242 -0.742955 -1.566625 8 1 0 -3.938322 -1.458980 0.464733 9 1 0 -1.780552 -2.500710 -0.219220 10 6 0 0.432833 -1.194573 -0.934489 11 6 0 0.095429 1.668398 -0.985098 12 1 0 -2.349296 2.469459 -0.286944 13 1 0 -4.222989 0.986297 0.429948 14 1 0 0.046688 2.737436 -0.806267 15 16 0 1.625546 -0.181546 0.890381 16 8 0 2.921869 -0.742692 0.673101 17 8 0 1.188024 1.187147 0.619468 18 1 0 0.960083 1.363929 -1.565312 19 1 0 0.597743 -2.257236 -0.814717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354401 0.000000 3 C 2.458342 1.461986 0.000000 4 C 2.846775 2.497491 1.460481 0.000000 5 C 2.429255 2.824047 2.504094 1.456692 0.000000 6 C 1.447544 2.437870 2.862532 2.454932 1.354348 7 H 4.610596 3.450478 2.169981 2.806836 4.241056 8 H 1.090089 2.136826 3.458629 3.935843 3.391316 9 H 2.134808 1.088763 2.183952 3.471282 3.912751 10 C 3.699960 2.464571 1.376042 2.477550 3.774911 11 C 4.217319 3.763891 2.463832 1.376081 2.461310 12 H 3.432376 3.914424 3.476917 2.180891 1.090525 13 H 2.180140 3.397411 3.948889 3.454168 2.138128 14 H 4.862442 4.635019 3.453953 2.155852 2.713150 15 S 4.822684 3.918836 2.915307 3.216119 4.334039 16 O 6.037237 4.970927 3.953850 4.422113 5.666532 17 O 4.765007 4.144666 2.974594 2.559864 3.552273 18 H 4.923804 4.221316 2.781165 2.171551 3.454182 19 H 4.060544 2.715028 2.155512 3.469454 4.650400 6 7 8 9 10 6 C 0.000000 7 H 4.942193 0.000000 8 H 2.178405 5.562489 0.000000 9 H 3.437752 3.705513 2.491779 0.000000 10 C 4.233503 1.085000 4.597252 2.667710 0.000000 11 C 3.697497 2.711349 5.306002 4.635443 2.883228 12 H 2.134894 4.948284 4.303796 5.003062 4.645931 13 H 1.087370 6.023262 2.462037 4.306522 5.319262 14 H 4.055436 3.741520 5.925003 5.578674 3.953004 15 S 5.005986 2.557644 5.724477 4.267462 2.403942 16 O 6.347968 2.831060 6.900631 5.098983 2.997306 17 O 4.517981 2.916214 5.771080 4.807924 2.942395 18 H 4.612649 2.119419 6.007019 4.925290 2.687352 19 H 4.882288 1.791499 4.780177 2.463774 1.082032 11 12 13 14 15 11 C 0.000000 12 H 2.665670 0.000000 13 H 4.595252 2.494881 0.000000 14 H 1.084987 2.466221 4.777537 0.000000 15 S 3.046469 4.920700 5.981740 3.727179 0.000000 16 O 4.068383 6.246981 7.355101 4.750419 1.429178 17 O 2.000000 3.870212 5.418055 2.395572 1.462238 18 H 1.084886 3.715967 5.566678 1.815753 2.976871 19 H 3.961307 5.595107 5.942150 5.024985 2.876148 16 17 18 19 16 O 0.000000 17 O 2.594874 0.000000 18 H 3.646498 2.203741 0.000000 19 H 3.147858 3.777446 3.715847 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 2.747539 -1.086779 -0.475461 2 6 0 1.610919 -1.549059 0.097945 3 6 0 0.602593 -0.639236 0.639151 4 6 0 0.862978 0.793872 0.532363 5 6 0 2.091899 1.225173 -0.120082 6 6 0 2.997631 0.334419 -0.589622 7 1 0 -1.235794 -0.581047 1.790569 8 1 0 3.506309 -1.765836 -0.864619 9 1 0 1.413578 -2.616052 0.187319 10 6 0 -0.601419 -1.123130 1.097072 11 6 0 -0.104351 1.708643 0.880312 12 1 0 2.256845 2.299680 -0.206528 13 1 0 3.926190 0.652445 -1.057608 14 1 0 -0.023115 2.757480 0.614719 15 16 0 -1.983549 -0.162436 -0.619238 16 8 0 -3.264701 -0.622095 -0.183449 17 8 0 -1.437940 1.190350 -0.517155 18 1 0 -0.893389 1.501411 1.595469 19 1 0 -0.839443 -2.178568 1.083248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147279 0.6899525 0.5927005 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 337.3355017850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001352 -0.000280 0.000634 Ang= 0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001405 0.000339 -0.000660 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.343971745025E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.000702902 0.000810244 -0.000221393 2 6 0.001978138 0.000911728 0.000045738 3 6 0.001958229 0.000883787 -0.000931700 4 6 -0.000426280 -0.004068587 0.000630813 5 6 0.001798396 0.000152046 -0.000454857 6 6 -0.000778142 -0.001312734 0.000087277 7 1 -0.000884937 -0.000122705 0.000788995 8 1 0.000015638 -0.000063097 0.000049638 9 1 0.000001140 -0.000078976 -0.000194657 10 6 -0.000184136 0.004080160 0.004269787 11 6 0.000644306 0.000108248 0.000472945 12 1 -0.000033436 0.000036319 -0.000106611 13 1 -0.000010705 0.000029545 0.000180511 14 1 0.000060123 -0.000243772 0.000037877 15 16 -0.001259966 -0.000127597 -0.004356882 16 8 -0.001453262 -0.000139581 0.000060345 17 8 -0.000367299 -0.001688286 -0.000671239 18 1 0.000197623 0.000152290 0.000276238 19 1 -0.000552528 0.000680968 0.000037175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356882 RMS 0.001315068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005157774 RMS 0.001015780 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 Update second derivatives using D2CorX and points 7 8 10 9 11 ITU= 0 -1 1 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01242 0.01310 0.01725 0.01863 Eigenvalues --- 0.02079 0.02104 0.02113 0.02119 0.02129 Eigenvalues --- 0.02178 0.03278 0.04345 0.04939 0.06968 Eigenvalues --- 0.10246 0.11791 0.15002 0.15877 0.15951 Eigenvalues --- 0.15998 0.16001 0.16007 0.17000 0.21122 Eigenvalues --- 0.22001 0.22465 0.23109 0.24630 0.25925 Eigenvalues --- 0.31405 0.32386 0.32772 0.32935 0.33182 Eigenvalues --- 0.34860 0.34894 0.34989 0.34994 0.36177 Eigenvalues --- 0.38135 0.41344 0.43226 0.43904 0.45811 Eigenvalues --- 0.45964 0.49095 0.62171 0.883391000.00000 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=-1.48798898D-04 EMin= 6.56974746D-03 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.00697591 RMS(Int)= 0.00005427 Iteration 2 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000535 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55945 0.00037 0.00000 0.00012 0.00012 2.55957 R2 2.73546 -0.00090 0.00000 -0.00066 -0.00066 2.73480 R3 2.05997 0.00004 0.00000 0.00004 0.00004 2.06001 R4 2.76275 -0.00158 0.00000 -0.00193 -0.00193 2.76082 R5 2.05746 0.00008 0.00000 0.00020 0.00020 2.05766 R6 2.75991 -0.00411 0.00000 -0.00529 -0.00529 2.75461 R7 2.60034 -0.00497 0.00000 -0.01164 -0.01164 2.58870 R8 2.75275 -0.00091 0.00000 -0.00052 -0.00052 2.75223 R9 2.60042 0.00049 0.00000 0.00219 0.00219 2.60260 R10 2.55935 0.00100 0.00000 0.00134 0.00134 2.56069 R11 2.06079 0.00004 0.00000 0.00020 0.00020 2.06100 R12 2.05483 0.00007 0.00000 0.00015 0.00015 2.05498 R13 2.05035 -0.00113 0.00000 -0.00269 -0.00269 2.04766 R14 4.54279 -0.00516 0.00000 0.00000 0.00000 4.54279 R15 2.04474 -0.00075 0.00000 -0.00206 -0.00206 2.04269 R16 2.05033 -0.00024 0.00000 -0.00100 -0.00100 2.04933 R17 3.77945 -0.00118 0.00000 0.00000 0.00000 3.77945 R18 2.05014 -0.00003 0.00000 0.00009 0.00009 2.05023 R19 2.70075 -0.00127 0.00000 -0.00220 -0.00220 2.69855 R20 2.76323 -0.00190 0.00000 -0.00743 -0.00743 2.75580 A1 2.11003 -0.00054 0.00000 -0.00124 -0.00123 2.10880 A2 2.12076 0.00021 0.00000 0.00074 0.00074 2.12151 A3 2.05238 0.00033 0.00000 0.00050 0.00050 2.05288 A4 2.12129 0.00006 0.00000 0.00087 0.00086 2.12216 A5 2.11923 0.00003 0.00000 0.00017 0.00016 2.11939 A6 2.04258 -0.00009 0.00000 -0.00112 -0.00113 2.04145 A7 2.04950 0.00080 0.00000 0.00106 0.00106 2.05056 A8 2.10345 -0.00007 0.00000 -0.00111 -0.00111 2.10234 A9 2.12398 -0.00075 0.00000 -0.00046 -0.00048 2.12350 A10 2.06427 0.00031 0.00000 -0.00041 -0.00040 2.06387 A11 2.10423 -0.00044 0.00000 0.00145 0.00144 2.10566 A12 2.10537 0.00014 0.00000 -0.00068 -0.00067 2.10469 A13 2.12320 -0.00010 0.00000 0.00067 0.00067 2.12387 A14 2.04299 0.00004 0.00000 -0.00071 -0.00071 2.04228 A15 2.11695 0.00006 0.00000 0.00002 0.00002 2.11696 A16 2.09768 -0.00053 0.00000 -0.00099 -0.00099 2.09669 A17 2.05853 0.00026 0.00000 0.00005 0.00005 2.05858 A18 2.12697 0.00027 0.00000 0.00095 0.00095 2.12791 A19 2.15148 -0.00013 0.00000 0.00100 0.00099 2.15247 A20 2.13086 -0.00043 0.00000 -0.00067 -0.00068 2.13018 A21 1.94646 0.00054 0.00000 0.00217 0.00216 1.94862 A22 2.12714 0.00009 0.00000 0.00094 0.00094 2.12809 A23 1.69086 0.00027 0.00000 0.00140 0.00138 1.69225 A24 2.15431 0.00004 0.00000 0.00191 0.00191 2.15622 A25 1.70055 0.00004 0.00000 0.00117 0.00118 1.70174 A26 1.98283 -0.00011 0.00000 -0.00206 -0.00206 1.98077 A27 1.49687 -0.00048 0.00000 -0.00673 -0.00672 1.49015 A28 2.22780 0.00165 0.00000 0.01078 0.01077 2.23858 A29 2.13807 -0.00039 0.00000 0.00382 0.00379 2.14186 D1 -0.01468 -0.00016 0.00000 -0.00350 -0.00351 -0.01818 D2 3.14044 -0.00001 0.00000 0.00451 0.00451 -3.13823 D3 3.12441 -0.00005 0.00000 -0.00075 -0.00075 3.12365 D4 -0.00366 0.00011 0.00000 0.00726 0.00726 0.00360 D5 0.00088 0.00007 0.00000 0.00231 0.00231 0.00319 D6 3.14067 0.00013 0.00000 0.00494 0.00494 -3.13758 D7 -3.13830 -0.00004 0.00000 -0.00034 -0.00034 -3.13864 D8 0.00149 0.00002 0.00000 0.00230 0.00230 0.00378 D9 0.00558 0.00013 0.00000 0.00266 0.00267 0.00824 D10 3.02914 -0.00007 0.00000 -0.00214 -0.00214 3.02700 D11 3.13421 -0.00002 0.00000 -0.00501 -0.00500 3.12921 D12 -0.12540 -0.00022 0.00000 -0.00981 -0.00981 -0.13521 D13 0.01610 0.00001 0.00000 -0.00065 -0.00065 0.01545 D14 3.01235 0.00008 0.00000 0.00212 0.00212 3.01446 D15 -3.00599 0.00016 0.00000 0.00426 0.00427 -3.00172 D16 -0.00975 0.00023 0.00000 0.00703 0.00703 -0.00271 D17 2.77420 0.00017 0.00000 0.00668 0.00668 2.78088 D18 0.01071 0.00013 0.00000 -0.00215 -0.00215 0.00857 D19 -0.49054 0.00007 0.00000 0.00177 0.00177 -0.48877 D20 3.02916 0.00003 0.00000 -0.00706 -0.00706 3.02210 D21 -0.03027 -0.00009 0.00000 -0.00046 -0.00046 -0.03074 D22 3.12102 0.00001 0.00000 0.00265 0.00264 3.12366 D23 -3.02642 -0.00012 0.00000 -0.00342 -0.00341 -3.02983 D24 0.12487 -0.00001 0.00000 -0.00031 -0.00030 0.12457 D25 -2.90760 0.00004 0.00000 -0.00200 -0.00199 -2.90959 D26 -1.10626 0.00030 0.00000 0.00060 0.00062 -1.10564 D27 0.45504 -0.00010 0.00000 -0.00635 -0.00635 0.44870 D28 0.08520 0.00013 0.00000 0.00087 0.00087 0.08607 D29 1.88654 0.00038 0.00000 0.00347 0.00348 1.89002 D30 -2.83534 -0.00001 0.00000 -0.00349 -0.00349 -2.83883 D31 0.02199 0.00005 0.00000 -0.00030 -0.00029 0.02169 D32 -3.11772 -0.00002 0.00000 -0.00304 -0.00304 -3.12076 D33 -3.12971 -0.00006 0.00000 -0.00354 -0.00354 -3.13325 D34 0.01376 -0.00013 0.00000 -0.00628 -0.00628 0.00748 D35 1.02489 -0.00032 0.00000 -0.01421 -0.01421 1.01068 D36 -3.10254 -0.00015 0.00000 -0.01263 -0.01263 -3.11517 D37 -1.12534 -0.00032 0.00000 -0.01548 -0.01548 -1.14082 D38 1.78177 -0.00081 0.00000 0.00801 0.00801 1.78978 Item Value Threshold Converged? Maximum Force 0.004990 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.032630 0.001800 NO RMS Displacement 0.006971 0.001200 NO Predicted change in Energy=-7.459600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089793 -0.856335 0.140529 2 6 0 -1.916296 -1.420105 -0.233157 3 6 0 -0.788673 -0.610158 -0.687981 4 6 0 -0.967263 0.836264 -0.716167 5 6 0 -2.242926 1.382122 -0.273593 6 6 0 -3.260954 0.580595 0.123085 7 1 0 1.187805 -0.737216 -1.559301 8 1 0 -3.936265 -1.462250 0.464094 9 1 0 -1.777715 -2.500100 -0.226767 10 6 0 0.428400 -1.189422 -0.932445 11 6 0 0.094755 1.669549 -0.989182 12 1 0 -2.348597 2.467543 -0.286733 13 1 0 -4.221364 0.983291 0.436119 14 1 0 0.045764 2.738207 -0.811370 15 16 0 1.625075 -0.176328 0.889793 16 8 0 2.911671 -0.759959 0.681798 17 8 0 1.196806 1.189134 0.609157 18 1 0 0.960945 1.366746 -1.568069 19 1 0 0.594228 -2.250240 -0.807533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354464 0.000000 3 C 2.458086 1.460963 0.000000 4 C 2.846744 2.495028 1.457679 0.000000 5 C 2.428862 2.821488 2.501149 1.456416 0.000000 6 C 1.447194 2.436764 2.861451 2.455755 1.355057 7 H 4.604504 3.443899 2.163748 2.798398 4.232559 8 H 1.090111 2.137337 3.458421 3.935881 3.391464 9 H 2.135045 1.088869 2.182385 3.468094 3.910276 10 C 3.693224 2.457604 1.369882 2.469424 3.766020 11 C 4.218730 3.763225 2.463378 1.377238 2.461592 12 H 3.432213 3.911976 3.473702 2.180268 1.090632 13 H 2.179920 3.396702 3.947917 3.455221 2.139386 14 H 4.864007 4.634174 3.452978 2.157006 2.714088 15 S 4.822217 3.917819 2.916120 3.213202 4.329395 16 O 6.026593 4.958044 3.948579 4.421353 5.663140 17 O 4.772682 4.148377 2.976936 2.562069 3.556438 18 H 4.926446 4.222209 2.782780 2.173737 3.455531 19 H 4.051395 2.705876 2.148622 3.460219 4.639891 6 7 8 9 10 6 C 0.000000 7 H 4.935434 0.000000 8 H 2.178428 5.556609 0.000000 9 H 3.437016 3.698340 2.492742 0.000000 10 C 4.225925 1.083575 4.590758 2.661354 0.000000 11 C 3.699155 2.704129 5.307476 4.633940 2.878933 12 H 2.135630 4.939236 4.304381 5.000698 4.637030 13 H 1.087447 6.016723 2.462262 4.306373 5.311681 14 H 4.057448 3.733928 5.926821 5.577338 3.948080 15 S 5.003404 2.550266 5.723925 4.269145 2.403942 16 O 6.341179 2.827499 6.887295 5.083692 2.992800 17 O 4.525286 2.900537 5.779213 4.812172 2.936752 18 H 4.615460 2.116176 6.009623 4.924617 2.687307 19 H 4.872588 1.790734 4.771094 2.454758 1.080943 11 12 13 14 15 11 C 0.000000 12 H 2.664620 0.000000 13 H 4.596881 2.496552 0.000000 14 H 1.084457 2.466064 4.779575 0.000000 15 S 3.046258 4.915723 5.977573 3.725949 0.000000 16 O 4.077952 6.247018 7.347072 4.762367 1.428011 17 O 2.000000 3.873865 5.424840 2.396335 1.458307 18 H 1.084935 3.715729 5.569572 1.814126 2.977118 19 H 3.955656 5.584705 5.932312 5.018509 2.871353 16 17 18 19 16 O 0.000000 17 O 2.597114 0.000000 18 H 3.659250 2.197155 0.000000 19 H 3.132026 3.768210 3.714228 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 2.745964 -1.090162 -0.472506 2 6 0 1.608501 -1.547671 0.103197 3 6 0 0.603008 -0.635131 0.642336 4 6 0 0.862590 0.794794 0.529390 5 6 0 2.090250 1.222844 -0.126943 6 6 0 2.996157 0.330031 -0.594273 7 1 0 -1.233410 -0.569722 1.784744 8 1 0 3.503410 -1.771816 -0.859761 9 1 0 1.411592 -2.613953 0.202718 10 6 0 -0.596748 -1.114499 1.097710 11 6 0 -0.102646 1.713205 0.878139 12 1 0 2.255890 2.297163 -0.215708 13 1 0 3.922843 0.645521 -1.067833 14 1 0 -0.021099 2.760823 0.610011 15 16 0 -1.983243 -0.158911 -0.617930 16 8 0 -3.257138 -0.640699 -0.188639 17 8 0 -1.445419 1.192255 -0.509510 18 1 0 -0.892939 1.510080 1.593165 19 1 0 -0.836395 -2.168431 1.082434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137549 0.6910104 0.5932420 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 337.4721557770 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001189 -0.000209 -0.000230 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.350587886578E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 -0.000422583 0.000448169 0.000058432 2 6 0.000232212 0.000044553 -0.000145615 3 6 -0.002115102 0.002031047 0.000584415 4 6 0.000212584 -0.000533547 -0.000099687 5 6 0.000710131 0.000204175 -0.000350359 6 6 -0.000107041 -0.000478674 0.000060920 7 1 -0.000101241 -0.000007789 0.000025549 8 1 0.000052615 -0.000062002 -0.000035162 9 1 -0.000051494 -0.000115439 0.000087335 10 6 0.004829520 0.001147985 0.003075590 11 6 -0.000439253 -0.000686786 0.000477797 12 1 -0.000076341 -0.000027091 0.000056035 13 1 0.000074099 0.000080561 0.000002860 14 1 -0.000108431 -0.000082107 0.000119922 15 16 -0.000894194 -0.002021282 -0.003351767 16 8 -0.000921196 -0.000096346 0.000043102 17 8 -0.000682499 0.000406915 -0.000484395 18 1 -0.000060707 0.000024098 0.000073297 19 1 -0.000131081 -0.000276440 -0.000198266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829520 RMS 0.001057407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357254 RMS 0.000610886 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 7 8 10 9 11 12 DE= -6.62D-05 DEPred=-7.46D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.5599D-01 1.2360D-01 Trust test= 8.87D-01 RLast= 4.12D-02 DXMaxT set to 5.09D-01 ITU= 1 0 -1 1 1 0 1 0 0 0 1 0 Eigenvalues --- 0.00697 0.01247 0.01368 0.01725 0.01793 Eigenvalues --- 0.02061 0.02108 0.02112 0.02115 0.02122 Eigenvalues --- 0.02203 0.03373 0.04340 0.04896 0.06458 Eigenvalues --- 0.10244 0.11794 0.15002 0.15899 0.15923 Eigenvalues --- 0.15996 0.16001 0.16004 0.16635 0.19455 Eigenvalues --- 0.21996 0.22420 0.23249 0.24663 0.25989 Eigenvalues --- 0.31909 0.32509 0.32855 0.32945 0.33386 Eigenvalues --- 0.34845 0.34893 0.34962 0.34995 0.35529 Eigenvalues --- 0.39769 0.41260 0.43853 0.44403 0.45818 Eigenvalues --- 0.46252 0.52333 0.70048 0.879981000.00000 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 RFO step: Lambda=-2.02623005D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89711 0.10289 Iteration 1 RMS(Cart)= 0.00403697 RMS(Int)= 0.00001827 Iteration 2 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55957 0.00030 -0.00001 0.00068 0.00067 2.56024 R2 2.73480 -0.00032 0.00007 -0.00082 -0.00075 2.73405 R3 2.06001 -0.00002 0.00000 -0.00005 -0.00005 2.05996 R4 2.76082 0.00009 0.00020 -0.00051 -0.00031 2.76051 R5 2.05766 0.00011 -0.00002 0.00034 0.00032 2.05799 R6 2.75461 -0.00103 0.00054 -0.00391 -0.00337 2.75125 R7 2.58870 0.00264 0.00120 0.00323 0.00443 2.59313 R8 2.75223 -0.00051 0.00005 -0.00116 -0.00110 2.75112 R9 2.60260 -0.00113 -0.00022 -0.00124 -0.00146 2.60114 R10 2.56069 0.00014 -0.00014 0.00077 0.00063 2.56132 R11 2.06100 -0.00002 -0.00002 0.00004 0.00002 2.06101 R12 2.05498 -0.00003 -0.00001 -0.00004 -0.00006 2.05492 R13 2.04766 -0.00009 0.00028 -0.00089 -0.00061 2.04705 R14 4.54279 -0.00436 0.00000 0.00000 0.00000 4.54279 R15 2.04269 0.00023 0.00021 0.00004 0.00026 2.04294 R16 2.04933 -0.00006 0.00010 -0.00034 -0.00023 2.04909 R17 3.77945 -0.00060 0.00000 0.00000 0.00000 3.77945 R18 2.05023 -0.00009 -0.00001 -0.00003 -0.00004 2.05020 R19 2.69855 -0.00080 0.00023 -0.00148 -0.00125 2.69730 R20 2.75580 0.00037 0.00076 -0.00089 -0.00012 2.75568 A1 2.10880 -0.00012 0.00013 -0.00069 -0.00056 2.10824 A2 2.12151 -0.00003 -0.00008 -0.00013 -0.00021 2.12130 A3 2.05288 0.00015 -0.00005 0.00082 0.00077 2.05365 A4 2.12216 -0.00003 -0.00009 0.00035 0.00027 2.12242 A5 2.11939 -0.00008 -0.00002 -0.00053 -0.00055 2.11884 A6 2.04145 0.00011 0.00012 0.00013 0.00025 2.04170 A7 2.05056 -0.00012 -0.00011 -0.00006 -0.00017 2.05039 A8 2.10234 0.00018 0.00011 0.00052 0.00063 2.10297 A9 2.12350 -0.00006 0.00005 -0.00013 -0.00008 2.12342 A10 2.06387 0.00041 0.00004 0.00090 0.00094 2.06481 A11 2.10566 -0.00024 -0.00015 0.00057 0.00042 2.10608 A12 2.10469 -0.00017 0.00007 -0.00116 -0.00110 2.10360 A13 2.12387 -0.00008 -0.00007 -0.00006 -0.00012 2.12375 A14 2.04228 0.00013 0.00007 0.00051 0.00058 2.04286 A15 2.11696 -0.00006 0.00000 -0.00046 -0.00046 2.11650 A16 2.09669 -0.00007 0.00010 -0.00047 -0.00037 2.09632 A17 2.05858 0.00014 -0.00001 0.00068 0.00067 2.05925 A18 2.12791 -0.00007 -0.00010 -0.00021 -0.00030 2.12761 A19 2.15247 -0.00003 -0.00010 -0.00083 -0.00095 2.15152 A20 2.13018 -0.00013 0.00007 -0.00181 -0.00175 2.12842 A21 1.94862 0.00008 -0.00022 -0.00002 -0.00026 1.94836 A22 2.12809 -0.00002 -0.00010 -0.00060 -0.00070 2.12739 A23 1.69225 -0.00001 -0.00014 0.00126 0.00112 1.69336 A24 2.15622 -0.00005 -0.00020 0.00107 0.00087 2.15709 A25 1.70174 0.00010 -0.00012 0.00012 0.00000 1.70173 A26 1.98077 0.00008 0.00021 -0.00002 0.00019 1.98096 A27 1.49015 -0.00012 0.00069 -0.00366 -0.00297 1.48719 A28 2.23858 0.00110 -0.00111 0.00759 0.00648 2.24506 A29 2.14186 -0.00043 -0.00039 0.00269 0.00230 2.14416 D1 -0.01818 -0.00002 0.00036 -0.00118 -0.00082 -0.01900 D2 -3.13823 -0.00006 -0.00046 0.00152 0.00105 -3.13718 D3 3.12365 0.00001 0.00008 0.00003 0.00011 3.12376 D4 0.00360 -0.00002 -0.00075 0.00273 0.00198 0.00558 D5 0.00319 0.00004 -0.00024 0.00197 0.00173 0.00492 D6 -3.13758 0.00004 -0.00051 0.00286 0.00235 -3.13523 D7 -3.13864 0.00001 0.00004 0.00081 0.00084 -3.13780 D8 0.00378 0.00001 -0.00024 0.00169 0.00146 0.00524 D9 0.00824 -0.00004 -0.00027 -0.00051 -0.00078 0.00746 D10 3.02700 0.00000 0.00022 0.00242 0.00264 3.02964 D11 3.12921 -0.00001 0.00051 -0.00310 -0.00259 3.12662 D12 -0.13521 0.00003 0.00101 -0.00018 0.00083 -0.13438 D13 0.01545 0.00008 0.00007 0.00145 0.00151 0.01697 D14 3.01446 0.00006 -0.00022 0.00374 0.00352 3.01799 D15 -3.00172 0.00002 -0.00044 -0.00156 -0.00200 -3.00373 D16 -0.00271 0.00000 -0.00072 0.00073 0.00000 -0.00271 D17 2.78088 -0.00005 -0.00069 0.00055 -0.00013 2.78075 D18 0.00857 0.00022 0.00022 0.00972 0.00994 0.01850 D19 -0.48877 -0.00001 -0.00018 0.00361 0.00343 -0.48534 D20 3.02210 0.00026 0.00073 0.01278 0.01350 3.03560 D21 -0.03074 -0.00007 0.00005 -0.00071 -0.00066 -0.03140 D22 3.12366 -0.00005 -0.00027 0.00016 -0.00011 3.12355 D23 -3.02983 -0.00004 0.00035 -0.00315 -0.00280 -3.03262 D24 0.12457 -0.00003 0.00003 -0.00227 -0.00224 0.12233 D25 -2.90959 0.00007 0.00020 0.00132 0.00153 -2.90806 D26 -1.10564 0.00018 -0.00006 0.00214 0.00208 -1.10357 D27 0.44870 0.00002 0.00065 -0.00131 -0.00066 0.44803 D28 0.08607 0.00010 -0.00009 0.00384 0.00375 0.08982 D29 1.89002 0.00021 -0.00036 0.00466 0.00430 1.89432 D30 -2.83883 0.00004 0.00036 0.00120 0.00156 -2.83726 D31 0.02169 0.00000 0.00003 -0.00100 -0.00097 0.02072 D32 -3.12076 0.00000 0.00031 -0.00193 -0.00162 -3.12238 D33 -3.13325 -0.00002 0.00036 -0.00191 -0.00155 -3.13479 D34 0.00748 -0.00001 0.00065 -0.00283 -0.00219 0.00530 D35 1.01068 -0.00019 0.00146 0.00011 0.00157 1.01225 D36 -3.11517 -0.00019 0.00130 -0.00018 0.00112 -3.11405 D37 -1.14082 -0.00013 0.00159 -0.00060 0.00099 -1.13982 D38 1.78978 -0.00051 -0.00082 -0.00920 -0.01003 1.77975 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.015823 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-1.976379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091994 -0.855828 0.139235 2 6 0 -1.916891 -1.419319 -0.231094 3 6 0 -0.788363 -0.609422 -0.683225 4 6 0 -0.967602 0.835082 -0.713531 5 6 0 -2.243376 1.381746 -0.274208 6 6 0 -3.262699 0.580751 0.121363 7 1 0 1.190331 -0.735340 -1.552929 8 1 0 -3.938859 -1.462190 0.460832 9 1 0 -1.778876 -2.499562 -0.225277 10 6 0 0.431101 -1.189224 -0.927635 11 6 0 0.092889 1.668566 -0.987968 12 1 0 -2.349311 2.467130 -0.288964 13 1 0 -4.222964 0.984444 0.433456 14 1 0 0.042680 2.737040 -0.810144 15 16 0 1.633078 -0.173468 0.889624 16 8 0 2.914618 -0.763587 0.673425 17 8 0 1.199376 1.189973 0.607850 18 1 0 0.959807 1.366481 -1.566106 19 1 0 0.592659 -2.251935 -0.812428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354818 0.000000 3 C 2.458428 1.460798 0.000000 4 C 2.845949 2.493235 1.455897 0.000000 5 C 2.428543 2.820357 2.499821 1.455832 0.000000 6 C 1.446796 2.436331 2.861156 2.455444 1.355392 7 H 4.606109 3.445273 2.165057 2.797765 4.231729 8 H 1.090083 2.137512 3.458570 3.935093 3.391595 9 H 2.135183 1.089039 2.182535 3.466469 3.909310 10 C 3.696155 2.459915 1.372225 2.469823 3.766920 11 C 4.217420 3.761264 2.461443 1.376464 2.459646 12 H 3.431760 3.910860 3.472344 2.180128 1.090641 13 H 2.179968 3.396715 3.947640 3.454746 2.139487 14 H 4.861707 4.631472 3.450442 2.155794 2.711107 15 S 4.832701 3.925612 2.920152 3.217268 4.335907 16 O 6.031024 4.958994 3.946687 4.421653 5.666160 17 O 4.777108 4.150103 2.975871 2.562770 3.559122 18 H 4.925843 4.221176 2.782044 2.173516 3.453928 19 H 4.053572 2.707220 2.149830 3.460328 4.640735 6 7 8 9 10 6 C 0.000000 7 H 4.936075 0.000000 8 H 2.178541 5.558070 0.000000 9 H 3.436600 3.700180 2.492471 0.000000 10 C 4.228164 1.083251 4.593355 2.663511 0.000000 11 C 3.697828 2.702281 5.306190 4.632331 2.878366 12 H 2.135667 4.937863 4.304465 4.999748 4.637620 13 H 1.087417 6.017237 2.463226 4.306482 5.313918 14 H 4.054975 3.731790 5.924658 5.575135 3.947179 15 S 5.012754 2.545150 5.735080 4.277282 2.403942 16 O 6.345965 2.816134 6.892271 5.084306 2.985367 17 O 4.529673 2.894111 5.784207 4.814224 2.934031 18 H 4.614595 2.114466 6.008893 4.923870 2.686783 19 H 4.874410 1.790423 4.772793 2.455656 1.081078 11 12 13 14 15 11 C 0.000000 12 H 2.662828 0.000000 13 H 4.595112 2.496162 0.000000 14 H 1.084333 2.462946 4.776385 0.000000 15 S 3.048053 4.921509 5.986825 3.726880 0.000000 16 O 4.078939 6.250814 7.352433 4.764807 1.427350 17 O 2.000000 3.876672 5.429036 2.396261 1.458241 18 H 1.084917 3.713863 5.568241 1.814120 2.975794 19 H 3.956124 5.585587 5.934358 5.019199 2.880882 16 17 18 19 16 O 0.000000 17 O 2.600529 0.000000 18 H 3.657044 2.194227 0.000000 19 H 3.132800 3.772536 3.714265 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 2.750131 -1.089828 -0.470917 2 6 0 1.610260 -1.547540 0.100684 3 6 0 0.603181 -0.635507 0.637266 4 6 0 0.863696 0.792684 0.527550 5 6 0 2.092378 1.222156 -0.124632 6 6 0 3.000017 0.330147 -0.591109 7 1 0 -1.236288 -0.569628 1.777216 8 1 0 3.508441 -1.771581 -0.856222 9 1 0 1.413897 -2.614123 0.199912 10 6 0 -0.599263 -1.115525 1.091921 11 6 0 -0.100012 1.711090 0.877480 12 1 0 2.258581 2.296589 -0.211044 13 1 0 3.927041 0.646990 -1.063034 14 1 0 -0.017089 2.758614 0.609907 15 16 0 -1.989085 -0.155460 -0.618520 16 8 0 -3.257445 -0.643700 -0.182388 17 8 0 -1.445879 1.193340 -0.508368 18 1 0 -0.891530 1.508233 1.591196 19 1 0 -0.833430 -2.170915 1.084972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176710 0.6898412 0.5921338 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 337.4495157372 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000477 -0.000076 0.000092 Ang= -0.06 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) = -0.352325002291E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000051535 0.000193146 0.000084996 2 6 0.000112135 -0.000140257 -0.000227510 3 6 -0.000127922 -0.000000843 0.000082891 4 6 -0.000214489 -0.000236319 0.000008544 5 6 -0.000028925 0.000211483 -0.000063702 6 6 0.000049258 -0.000138256 0.000026760 7 1 -0.000079387 0.000002558 -0.000089459 8 1 0.000041693 -0.000043457 -0.000058823 9 1 -0.000011044 -0.000023121 0.000148186 10 6 0.002443620 0.001903943 0.003180457 11 6 0.000661781 -0.000062837 0.000505021 12 1 -0.000057763 -0.000022552 0.000094071 13 1 0.000042821 0.000057791 -0.000044079 14 1 -0.000058442 0.000069981 0.000045358 15 16 -0.001839533 -0.002220945 -0.003497187 16 8 -0.000416493 0.000046624 0.000083199 17 8 -0.000412327 0.000380222 -0.000464266 18 1 -0.000081033 0.000029011 -0.000057965 19 1 0.000027583 -0.000006173 0.000243507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497187 RMS 0.000859838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004481196 RMS 0.000503116 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 7 8 10 9 11 12 13 DE= -1.74D-05 DEPred=-1.98D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.5599D-01 7.4755D-02 Trust test= 8.79D-01 RLast= 2.49D-02 DXMaxT set to 5.09D-01 ITU= 1 1 0 -1 1 1 0 1 0 0 0 1 0 Eigenvalues --- 0.00685 0.01280 0.01389 0.01717 0.01926 Eigenvalues --- 0.02089 0.02106 0.02111 0.02118 0.02153 Eigenvalues --- 0.02367 0.03735 0.04361 0.04794 0.06170 Eigenvalues --- 0.10272 0.11808 0.14908 0.15051 0.15904 Eigenvalues --- 0.15995 0.16001 0.16004 0.16115 0.18148 Eigenvalues --- 0.21995 0.22331 0.23622 0.24690 0.25966 Eigenvalues --- 0.31930 0.32080 0.32856 0.32951 0.33014 Eigenvalues --- 0.34865 0.34900 0.34972 0.34997 0.36488 Eigenvalues --- 0.39959 0.41137 0.43852 0.44680 0.45869 Eigenvalues --- 0.46542 0.51548 0.70383 0.865801000.00000 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 RFO step: Lambda=-2.75813090D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89733 0.11558 -0.01291 Iteration 1 RMS(Cart)= 0.00225413 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56024 0.00009 -0.00007 0.00036 0.00029 2.56053 R2 2.73405 0.00000 0.00007 -0.00044 -0.00037 2.73368 R3 2.05996 -0.00003 0.00001 -0.00007 -0.00007 2.05989 R4 2.76051 -0.00007 0.00001 -0.00041 -0.00041 2.76010 R5 2.05799 0.00002 -0.00003 0.00014 0.00011 2.05810 R6 2.75125 0.00002 0.00028 -0.00094 -0.00066 2.75059 R7 2.59313 0.00014 -0.00060 0.00057 -0.00003 2.59310 R8 2.75112 0.00003 0.00011 -0.00039 -0.00028 2.75084 R9 2.60114 0.00015 0.00018 -0.00027 -0.00009 2.60105 R10 2.56132 -0.00004 -0.00005 0.00013 0.00008 2.56140 R11 2.06101 -0.00002 0.00000 -0.00005 -0.00005 2.06097 R12 2.05492 -0.00003 0.00001 -0.00009 -0.00008 2.05484 R13 2.04705 0.00000 0.00003 -0.00043 -0.00040 2.04665 R14 4.54279 -0.00448 0.00000 0.00000 0.00000 4.54279 R15 2.04294 0.00004 -0.00005 0.00008 0.00002 2.04297 R16 2.04909 0.00008 0.00001 0.00005 0.00006 2.04915 R17 3.77945 -0.00065 0.00000 0.00000 0.00000 3.77945 R18 2.05020 -0.00004 0.00000 -0.00021 -0.00021 2.04999 R19 2.69730 -0.00041 0.00010 -0.00068 -0.00058 2.69672 R20 2.75568 0.00025 -0.00008 0.00040 0.00032 2.75600 A1 2.10824 0.00008 0.00004 0.00003 0.00008 2.10831 A2 2.12130 -0.00011 0.00003 -0.00057 -0.00054 2.12075 A3 2.05365 0.00003 -0.00007 0.00054 0.00047 2.05412 A4 2.12242 -0.00012 -0.00002 -0.00025 -0.00026 2.12216 A5 2.11884 -0.00001 0.00006 -0.00034 -0.00029 2.11855 A6 2.04170 0.00012 -0.00004 0.00062 0.00058 2.04228 A7 2.05039 0.00001 0.00003 0.00006 0.00009 2.05048 A8 2.10297 0.00010 -0.00008 -0.00027 -0.00035 2.10262 A9 2.12342 -0.00012 0.00000 0.00016 0.00016 2.12358 A10 2.06481 0.00012 -0.00010 0.00049 0.00039 2.06520 A11 2.10608 -0.00029 -0.00002 0.00052 0.00049 2.10658 A12 2.10360 0.00015 0.00010 -0.00105 -0.00095 2.10265 A13 2.12375 -0.00016 0.00002 -0.00041 -0.00039 2.12336 A14 2.04286 0.00017 -0.00007 0.00088 0.00081 2.04367 A15 2.11650 -0.00001 0.00005 -0.00046 -0.00041 2.11609 A16 2.09632 0.00006 0.00003 0.00006 0.00009 2.09641 A17 2.05925 0.00005 -0.00007 0.00057 0.00050 2.05976 A18 2.12761 -0.00011 0.00004 -0.00063 -0.00059 2.12702 A19 2.15152 -0.00005 0.00011 -0.00003 0.00008 2.15161 A20 2.12842 -0.00001 0.00017 -0.00043 -0.00026 2.12816 A21 1.94836 0.00008 0.00005 0.00106 0.00112 1.94948 A22 2.12739 0.00009 0.00008 -0.00075 -0.00067 2.12672 A23 1.69336 -0.00049 -0.00010 0.00123 0.00113 1.69450 A24 2.15709 -0.00009 -0.00006 0.00005 -0.00002 2.15707 A25 1.70173 0.00025 0.00002 -0.00024 -0.00023 1.70151 A26 1.98096 0.00002 -0.00005 0.00034 0.00030 1.98126 A27 1.48719 0.00019 0.00022 0.00082 0.00104 1.48822 A28 2.24506 0.00035 -0.00053 0.00269 0.00216 2.24722 A29 2.14416 -0.00045 -0.00019 0.00006 -0.00013 2.14403 D1 -0.01900 -0.00003 0.00004 -0.00071 -0.00067 -0.01968 D2 -3.13718 -0.00007 -0.00005 -0.00245 -0.00250 -3.13968 D3 3.12376 -0.00002 -0.00002 -0.00065 -0.00067 3.12309 D4 0.00558 -0.00007 -0.00011 -0.00238 -0.00249 0.00309 D5 0.00492 -0.00001 -0.00015 0.00001 -0.00013 0.00479 D6 -3.13523 0.00001 -0.00018 0.00040 0.00022 -3.13501 D7 -3.13780 -0.00002 -0.00009 -0.00005 -0.00014 -3.13794 D8 0.00524 0.00001 -0.00012 0.00034 0.00022 0.00546 D9 0.00746 0.00004 0.00012 0.00105 0.00116 0.00862 D10 3.02964 -0.00003 -0.00030 0.00058 0.00028 3.02992 D11 3.12662 0.00008 0.00020 0.00270 0.00290 3.12953 D12 -0.13438 0.00002 -0.00021 0.00223 0.00202 -0.13236 D13 0.01697 -0.00001 -0.00016 -0.00070 -0.00087 0.01610 D14 3.01799 -0.00009 -0.00033 -0.00109 -0.00143 3.01656 D15 -3.00373 0.00004 0.00026 -0.00020 0.00006 -3.00366 D16 -0.00271 -0.00005 0.00009 -0.00059 -0.00050 -0.00321 D17 2.78075 -0.00007 0.00010 -0.00319 -0.00309 2.77766 D18 0.01850 -0.00017 -0.00105 -0.00543 -0.00648 0.01202 D19 -0.48534 -0.00013 -0.00033 -0.00368 -0.00401 -0.48935 D20 3.03560 -0.00022 -0.00148 -0.00593 -0.00740 3.02820 D21 -0.03140 -0.00003 0.00006 0.00006 0.00012 -0.03128 D22 3.12355 -0.00006 0.00005 -0.00095 -0.00091 3.12264 D23 -3.03262 0.00009 0.00024 0.00032 0.00056 -3.03207 D24 0.12233 0.00006 0.00023 -0.00069 -0.00046 0.12186 D25 -2.90806 0.00014 -0.00018 0.00096 0.00078 -2.90729 D26 -1.10357 0.00014 -0.00021 0.00128 0.00108 -1.10249 D27 0.44803 0.00004 -0.00001 0.00309 0.00308 0.45111 D28 0.08982 0.00005 -0.00037 0.00069 0.00031 0.09014 D29 1.89432 0.00005 -0.00040 0.00101 0.00062 1.89494 D30 -2.83726 -0.00005 -0.00021 0.00282 0.00261 -2.83465 D31 0.02072 0.00004 0.00010 0.00031 0.00040 0.02112 D32 -3.12238 0.00001 0.00013 -0.00009 0.00003 -3.12234 D33 -3.13479 0.00007 0.00011 0.00136 0.00148 -3.13332 D34 0.00530 0.00005 0.00014 0.00097 0.00111 0.00641 D35 1.01225 -0.00017 -0.00035 -0.00364 -0.00398 1.00827 D36 -3.11405 -0.00014 -0.00028 -0.00418 -0.00446 -3.11851 D37 -1.13982 -0.00010 -0.00030 -0.00374 -0.00404 -1.14386 D38 1.77975 -0.00006 0.00113 0.00205 0.00318 1.78294 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.009361 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-3.734684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091331 -0.855772 0.138879 2 6 0 -1.916018 -1.419207 -0.231436 3 6 0 -0.788253 -0.609063 -0.684333 4 6 0 -0.967651 0.835081 -0.714084 5 6 0 -2.243144 1.381877 -0.274604 6 6 0 -3.262314 0.580576 0.120889 7 1 0 1.188934 -0.736570 -1.556865 8 1 0 -3.937762 -1.462688 0.460456 9 1 0 -1.777395 -2.499414 -0.223204 10 6 0 0.431182 -1.188799 -0.928952 11 6 0 0.092400 1.669355 -0.987580 12 1 0 -2.349358 2.467227 -0.287970 13 1 0 -4.222370 0.984597 0.433052 14 1 0 0.041004 2.737559 -0.808283 15 16 0 1.632282 -0.173742 0.889277 16 8 0 2.911748 -0.768540 0.675667 17 8 0 1.201015 1.190482 0.606677 18 1 0 0.958409 1.368985 -1.567763 19 1 0 0.594225 -2.250606 -0.807547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354973 0.000000 3 C 2.458192 1.460583 0.000000 4 C 2.845443 2.492822 1.455547 0.000000 5 C 2.428470 2.820452 2.499685 1.455683 0.000000 6 C 1.446602 2.436345 2.860874 2.455083 1.355435 7 H 4.605477 3.444341 2.164911 2.798433 4.232160 8 H 1.090048 2.137300 3.458124 3.934570 3.391695 9 H 2.135203 1.089097 2.182767 3.466339 3.909474 10 C 3.695844 2.459464 1.372208 2.469613 3.766771 11 C 4.216790 3.760946 2.461442 1.376417 2.458810 12 H 3.431479 3.910927 3.472421 2.180502 1.090617 13 H 2.180080 3.396922 3.947336 3.454197 2.139146 14 H 4.860110 4.630485 3.450059 2.155384 2.709247 15 S 4.831230 3.923979 2.919716 3.216853 4.335147 16 O 6.027661 4.955151 3.945255 4.421848 5.665705 17 O 4.778098 4.150759 2.976954 2.563949 3.560270 18 H 4.925704 4.221625 2.782795 2.173368 3.452878 19 H 4.052728 2.706372 2.149673 3.459719 4.640003 6 7 8 9 10 6 C 0.000000 7 H 4.935924 0.000000 8 H 2.178639 5.556963 0.000000 9 H 3.436529 3.699375 2.491862 0.000000 10 C 4.227856 1.083040 4.592726 2.663382 0.000000 11 C 3.697060 2.704616 5.305536 4.632391 2.878759 12 H 2.135441 4.939020 4.304347 4.999887 4.637756 13 H 1.087376 6.017010 2.463932 4.306613 5.313591 14 H 4.053128 3.734661 5.923036 5.574476 3.947541 15 S 5.011635 2.548910 5.733294 4.274607 2.403942 16 O 6.344047 2.820160 6.887956 5.078577 2.984062 17 O 4.530925 2.897341 5.785129 4.814038 2.934583 18 H 4.613852 2.118166 6.008705 4.925137 2.688551 19 H 4.873447 1.790939 4.771536 2.455187 1.081091 11 12 13 14 15 11 C 0.000000 12 H 2.662374 0.000000 13 H 4.593945 2.495244 0.000000 14 H 1.084365 2.461226 4.773903 0.000000 15 S 3.048087 4.920781 5.985553 3.726868 0.000000 16 O 4.081476 6.251241 7.350374 4.768228 1.427041 17 O 2.000000 3.877579 5.430069 2.396076 1.458410 18 H 1.084806 3.712859 5.567000 1.814231 2.978449 19 H 3.956051 5.585033 5.933399 5.018749 2.875785 16 17 18 19 16 O 0.000000 17 O 2.601756 0.000000 18 H 3.662994 2.195201 0.000000 19 H 3.125276 3.769524 3.716450 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 2.748650 -1.091227 -0.470782 2 6 0 1.608426 -1.547946 0.101275 3 6 0 0.602870 -0.634834 0.638290 4 6 0 0.864255 0.792747 0.527338 5 6 0 2.092757 1.221346 -0.125423 6 6 0 2.999619 0.328309 -0.591568 7 1 0 -1.234517 -0.568846 1.781310 8 1 0 3.506023 -1.774117 -0.855817 9 1 0 1.410518 -2.614468 0.198719 10 6 0 -0.599697 -1.113865 1.093611 11 6 0 -0.098497 1.712564 0.876004 12 1 0 2.259647 2.295492 -0.213761 13 1 0 3.926532 0.644733 -1.063897 14 1 0 -0.014069 2.759466 0.606349 15 16 0 -1.988628 -0.154578 -0.617990 16 8 0 -3.255757 -0.646861 -0.183838 17 8 0 -1.446856 1.194951 -0.507471 18 1 0 -0.888700 1.512283 1.591736 19 1 0 -0.836780 -2.168567 1.081197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163754 0.6901929 0.5922999 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 337.4567648518 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 -0.000037 0.000143 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) = -0.352722203684E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000031937 0.000025861 0.000022150 2 6 -0.000079333 -0.000129268 0.000007344 3 6 -0.000104027 -0.000117255 0.000078426 4 6 -0.000269803 -0.000055423 -0.000042263 5 6 -0.000141260 0.000137017 0.000078472 6 6 -0.000000027 -0.000043815 0.000013459 7 1 0.000005245 0.000051177 -0.000033326 8 1 0.000003942 -0.000018849 -0.000030247 9 1 -0.000016811 0.000014138 0.000052590 10 6 0.002562896 0.001849344 0.003469616 11 6 0.000784261 0.000021683 0.000395735 12 1 -0.000021633 -0.000015956 0.000030469 13 1 -0.000007409 0.000018627 -0.000029366 14 1 0.000003333 0.000081398 0.000053436 15 16 -0.002111567 -0.001999055 -0.003600768 16 8 -0.000223230 0.000038733 0.000048789 17 8 -0.000406366 0.000205375 -0.000524347 18 1 0.000008223 -0.000002179 0.000011372 19 1 -0.000018373 -0.000061554 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600768 RMS 0.000888138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004505818 RMS 0.000505690 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 7 8 10 9 11 12 13 14 DE= -3.97D-06 DEPred=-3.73D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.5599D-01 4.7737D-02 Trust test= 1.06D+00 RLast= 1.59D-02 DXMaxT set to 5.09D-01 ITU= 1 1 1 0 -1 1 1 0 1 0 0 0 1 0 Eigenvalues --- 0.00686 0.01251 0.01518 0.01735 0.01814 Eigenvalues --- 0.02082 0.02107 0.02113 0.02126 0.02145 Eigenvalues --- 0.02533 0.03865 0.04271 0.04594 0.06296 Eigenvalues --- 0.10247 0.11792 0.12523 0.15072 0.15932 Eigenvalues --- 0.15997 0.16001 0.16011 0.16090 0.17697 Eigenvalues --- 0.21997 0.22241 0.23418 0.24754 0.25743 Eigenvalues --- 0.31943 0.32368 0.32844 0.32961 0.33860 Eigenvalues --- 0.34866 0.34898 0.34995 0.35006 0.36502 Eigenvalues --- 0.39803 0.41127 0.43924 0.45526 0.45934 Eigenvalues --- 0.48738 0.54677 0.70480 0.841541000.00000 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 RFO step: Lambda=-1.71869325D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09441 -0.07475 -0.02754 0.00789 Iteration 1 RMS(Cart)= 0.00132342 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 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 2.56053 0.00000 0.00004 0.00000 0.00004 2.56057 R2 2.73368 0.00005 -0.00004 -0.00002 -0.00006 2.73362 R3 2.05989 0.00000 -0.00001 -0.00002 -0.00003 2.05987 R4 2.76010 0.00010 -0.00003 0.00013 0.00010 2.76021 R5 2.05810 -0.00002 0.00002 -0.00001 0.00000 2.05810 R6 2.75059 0.00025 -0.00009 0.00029 0.00021 2.75079 R7 2.59310 0.00029 0.00018 0.00023 0.00040 2.59350 R8 2.75084 0.00018 -0.00004 0.00042 0.00037 2.75122 R9 2.60105 0.00043 -0.00005 0.00136 0.00130 2.60235 R10 2.56140 0.00004 0.00001 0.00009 0.00010 2.56150 R11 2.06097 -0.00001 -0.00001 -0.00004 -0.00005 2.06092 R12 2.05484 0.00001 -0.00001 0.00000 -0.00001 2.05483 R13 2.04665 0.00004 -0.00003 -0.00009 -0.00012 2.04653 R14 4.54279 -0.00451 0.00000 0.00000 0.00000 4.54279 R15 2.04297 0.00006 0.00002 0.00010 0.00012 2.04309 R16 2.04915 0.00009 0.00001 0.00025 0.00026 2.04942 R17 3.77945 -0.00084 0.00000 0.00000 0.00000 3.77945 R18 2.04999 0.00000 -0.00002 -0.00008 -0.00010 2.04988 R19 2.69672 -0.00022 -0.00006 -0.00048 -0.00054 2.69617 R20 2.75600 0.00000 0.00009 -0.00030 -0.00022 2.75578 A1 2.10831 0.00007 0.00001 0.00017 0.00018 2.10850 A2 2.12075 -0.00006 -0.00006 -0.00036 -0.00042 2.12033 A3 2.05412 -0.00001 0.00006 0.00019 0.00024 2.05436 A4 2.12216 -0.00004 -0.00003 -0.00021 -0.00024 2.12192 A5 2.11855 -0.00001 -0.00004 -0.00019 -0.00022 2.11833 A6 2.04228 0.00005 0.00007 0.00040 0.00047 2.04275 A7 2.05048 0.00000 0.00000 0.00013 0.00013 2.05061 A8 2.10262 0.00009 -0.00001 0.00007 0.00005 2.10267 A9 2.12358 -0.00008 0.00002 -0.00012 -0.00010 2.12348 A10 2.06520 -0.00001 0.00006 -0.00004 0.00002 2.06522 A11 2.10658 -0.00022 0.00004 -0.00008 -0.00004 2.10654 A12 2.10265 0.00023 -0.00011 0.00003 -0.00008 2.10257 A13 2.12336 -0.00007 -0.00004 -0.00025 -0.00030 2.12306 A14 2.04367 0.00007 0.00009 0.00049 0.00059 2.04426 A15 2.11609 0.00000 -0.00005 -0.00024 -0.00029 2.11580 A16 2.09641 0.00006 0.00001 0.00017 0.00018 2.09658 A17 2.05976 -0.00001 0.00006 0.00018 0.00024 2.06000 A18 2.12702 -0.00005 -0.00007 -0.00034 -0.00041 2.12661 A19 2.15161 -0.00005 -0.00002 -0.00039 -0.00041 2.15120 A20 2.12816 -0.00001 -0.00005 -0.00029 -0.00034 2.12782 A21 1.94948 0.00004 0.00008 0.00053 0.00061 1.95009 A22 2.12672 0.00007 -0.00008 -0.00012 -0.00021 2.12651 A23 1.69450 -0.00038 0.00012 -0.00013 -0.00002 1.69448 A24 2.15707 -0.00004 0.00000 0.00012 0.00012 2.15719 A25 1.70151 0.00023 -0.00003 -0.00066 -0.00069 1.70081 A26 1.98126 0.00000 0.00005 0.00023 0.00028 1.98154 A27 1.48822 0.00004 0.00009 -0.00032 -0.00023 1.48800 A28 2.24722 0.00016 0.00025 0.00160 0.00185 2.24908 A29 2.14403 -0.00053 0.00000 -0.00036 -0.00036 2.14367 D1 -0.01968 -0.00003 -0.00005 -0.00072 -0.00077 -0.02045 D2 -3.13968 -0.00004 -0.00025 -0.00104 -0.00129 -3.14097 D3 3.12309 -0.00002 -0.00006 -0.00123 -0.00129 3.12180 D4 0.00309 -0.00003 -0.00025 -0.00156 -0.00181 0.00127 D5 0.00479 0.00000 0.00000 -0.00020 -0.00020 0.00459 D6 -3.13501 0.00001 0.00003 -0.00034 -0.00031 -3.13532 D7 -3.13794 0.00000 0.00001 0.00030 0.00030 -3.13764 D8 0.00546 0.00000 0.00003 0.00016 0.00019 0.00564 D9 0.00862 0.00000 0.00007 0.00076 0.00084 0.00946 D10 3.02992 -0.00003 0.00010 0.00143 0.00153 3.03145 D11 3.12953 0.00002 0.00026 0.00107 0.00133 3.13086 D12 -0.13236 -0.00002 0.00028 0.00174 0.00203 -0.13033 D13 0.01610 0.00004 -0.00005 0.00005 0.00000 0.01610 D14 3.01656 0.00000 -0.00008 -0.00070 -0.00078 3.01578 D15 -3.00366 0.00006 -0.00007 -0.00064 -0.00071 -3.00437 D16 -0.00321 0.00002 -0.00010 -0.00139 -0.00149 -0.00470 D17 2.77766 0.00001 -0.00035 0.00022 -0.00013 2.77753 D18 0.01202 0.00004 -0.00040 0.00061 0.00021 0.01223 D19 -0.48935 -0.00002 -0.00033 0.00093 0.00061 -0.48874 D20 3.02820 0.00000 -0.00038 0.00132 0.00094 3.02914 D21 -0.03128 -0.00006 0.00000 -0.00094 -0.00094 -0.03222 D22 3.12264 -0.00004 -0.00011 -0.00066 -0.00077 3.12187 D23 -3.03207 0.00002 0.00002 -0.00019 -0.00017 -3.03223 D24 0.12186 0.00004 -0.00009 0.00009 0.00000 0.12186 D25 -2.90729 0.00016 0.00012 0.00130 0.00142 -2.90586 D26 -1.10249 0.00020 0.00014 0.00038 0.00051 -1.10197 D27 0.45111 0.00000 0.00033 -0.00008 0.00025 0.45136 D28 0.09014 0.00010 0.00010 0.00054 0.00064 0.09077 D29 1.89494 0.00014 0.00012 -0.00039 -0.00027 1.89467 D30 -2.83465 -0.00006 0.00030 -0.00084 -0.00054 -2.83519 D31 0.02112 0.00004 0.00002 0.00104 0.00106 0.02218 D32 -3.12234 0.00004 0.00000 0.00118 0.00118 -3.12117 D33 -3.13332 0.00002 0.00014 0.00075 0.00089 -3.13243 D34 0.00641 0.00002 0.00011 0.00089 0.00101 0.00741 D35 1.00827 -0.00007 -0.00023 -0.00094 -0.00118 1.00709 D36 -3.11851 -0.00003 -0.00030 -0.00126 -0.00156 -3.12007 D37 -1.14386 -0.00004 -0.00024 -0.00104 -0.00128 -1.14514 D38 1.78294 -0.00002 0.00004 0.00032 0.00036 1.78330 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005807 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-1.130420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090873 -0.855910 0.139278 2 6 0 -1.915323 -1.419356 -0.230346 3 6 0 -0.787975 -0.609007 -0.684091 4 6 0 -0.967694 0.835195 -0.714433 5 6 0 -2.243272 1.382037 -0.274603 6 6 0 -3.262304 0.580343 0.120625 7 1 0 1.188341 -0.735914 -1.558445 8 1 0 -3.937225 -1.463199 0.460313 9 1 0 -1.776385 -2.499510 -0.220331 10 6 0 0.431539 -1.188608 -0.929834 11 6 0 0.092831 1.669978 -0.988011 12 1 0 -2.350029 2.467314 -0.287508 13 1 0 -4.222606 0.984412 0.431952 14 1 0 0.041416 2.738171 -0.807816 15 16 0 1.631283 -0.173343 0.889174 16 8 0 2.909009 -0.771613 0.676770 17 8 0 1.201410 1.191136 0.606280 18 1 0 0.958999 1.369752 -1.567925 19 1 0 0.594462 -2.250538 -0.808772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354995 0.000000 3 C 2.458096 1.460638 0.000000 4 C 2.845443 2.493058 1.455657 0.000000 5 C 2.428607 2.820871 2.499965 1.455880 0.000000 6 C 1.446568 2.436460 2.860843 2.455098 1.355487 7 H 4.605251 3.444368 2.164816 2.798076 4.232014 8 H 1.090034 2.137059 3.457901 3.934559 3.391894 9 H 2.135092 1.089099 2.183124 3.466753 3.909902 10 C 3.696089 2.459733 1.372422 2.469823 3.767248 11 C 4.217447 3.761744 2.462104 1.377105 2.459520 12 H 3.431444 3.911322 3.472901 2.181038 1.090591 13 H 2.180198 3.397101 3.947306 3.454116 2.138946 14 H 4.860621 4.631126 3.450623 2.156001 2.709837 15 S 4.829803 3.922280 2.918523 3.216113 4.334254 16 O 6.024498 4.951424 3.942851 4.421097 5.664744 17 O 4.778303 4.150739 2.977117 2.564368 3.560651 18 H 4.926416 4.222555 2.783625 2.174016 3.453603 19 H 4.052836 2.706374 2.149722 3.459910 4.640439 6 7 8 9 10 6 C 0.000000 7 H 4.935591 0.000000 8 H 2.178754 5.556596 0.000000 9 H 3.436525 3.700057 2.491274 0.000000 10 C 4.228135 1.082975 4.592821 2.663979 0.000000 11 C 3.697743 2.704415 5.306203 4.633350 2.879170 12 H 2.135293 4.939233 4.304341 5.000292 4.638477 13 H 1.087371 6.016607 2.464355 4.306644 5.313900 14 H 4.053738 3.734723 5.923618 5.575199 3.947997 15 S 5.010579 2.550201 5.732009 4.272499 2.403942 16 O 6.342096 2.821021 6.884479 5.073789 2.982100 17 O 4.531409 2.898228 5.785531 4.813670 2.935222 18 H 4.614517 2.118141 6.009357 4.926411 2.688974 19 H 4.873635 1.791309 4.771443 2.455436 1.081155 11 12 13 14 15 11 C 0.000000 12 H 2.663459 0.000000 13 H 4.594485 2.494627 0.000000 14 H 1.084505 2.462336 4.774367 0.000000 15 S 3.047703 4.920213 5.984769 3.726173 0.000000 16 O 4.082123 6.251237 7.348707 4.769242 1.426753 17 O 2.000000 3.878171 5.430753 2.395531 1.458295 18 H 1.084751 3.713998 5.567498 1.814468 2.978329 19 H 3.956540 5.585685 5.933670 5.019271 2.876240 16 17 18 19 16 O 0.000000 17 O 2.602546 0.000000 18 H 3.664238 2.194956 0.000000 19 H 3.122688 3.770395 3.716948 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 2.747661 -1.092096 -0.470524 2 6 0 1.606998 -1.548335 0.101092 3 6 0 0.602189 -0.634508 0.638438 4 6 0 0.864301 0.793041 0.527354 5 6 0 2.092941 1.221073 -0.125961 6 6 0 2.999483 0.327250 -0.591370 7 1 0 -1.234037 -0.566900 1.783049 8 1 0 3.504861 -1.775663 -0.854659 9 1 0 1.408288 -2.614821 0.197312 10 6 0 -0.600399 -1.112835 1.095086 11 6 0 -0.098673 1.713781 0.875690 12 1 0 2.260540 2.294997 -0.215325 13 1 0 3.926833 0.643335 -1.063055 14 1 0 -0.014117 2.760462 0.604657 15 16 0 -1.987863 -0.153975 -0.617943 16 8 0 -3.253750 -0.649425 -0.184718 17 8 0 -1.447109 1.195852 -0.507591 18 1 0 -0.889114 1.514148 1.591256 19 1 0 -0.837560 -2.167594 1.083496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149865 0.6905525 0.5924990 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 337.4569318605 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 0.000041 0.000049 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.352806029940E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.000016843 0.000008304 -0.000030371 2 6 -0.000020392 -0.000024498 0.000032509 3 6 -0.000005337 -0.000077636 -0.000034517 4 6 0.000142052 0.000331202 -0.000034859 5 6 0.000015615 -0.000016587 -0.000006008 6 6 0.000021564 -0.000012294 -0.000010819 7 1 0.000048340 0.000031770 -0.000009513 8 1 -0.000015631 0.000005720 0.000014116 9 1 0.000009388 0.000031685 0.000002720 10 6 0.002267699 0.001946710 0.003545214 11 6 0.000262584 -0.000360586 0.000671027 12 1 0.000031102 -0.000022701 -0.000002639 13 1 -0.000017958 -0.000009491 0.000002198 14 1 -0.000028479 -0.000011004 -0.000002001 15 16 -0.002281223 -0.002054702 -0.003567469 16 8 -0.000012589 0.000024278 0.000032736 17 8 -0.000417171 0.000231462 -0.000591755 18 1 -0.000034837 -0.000011674 -0.000016460 19 1 0.000018430 -0.000009958 0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567469 RMS 0.000888869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004507821 RMS 0.000500173 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 7 8 10 9 11 12 13 14 15 DE= -8.38D-07 DEPred=-1.13D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-03 DXNew= 8.5599D-01 1.9983D-02 Trust test= 7.42D-01 RLast= 6.66D-03 DXMaxT set to 5.09D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 0 0 0 1 0 Eigenvalues --- 0.00642 0.01223 0.01509 0.01680 0.01771 Eigenvalues --- 0.02086 0.02109 0.02113 0.02125 0.02167 Eigenvalues --- 0.02546 0.03846 0.04371 0.04934 0.06327 Eigenvalues --- 0.10382 0.11791 0.12573 0.15453 0.15935 Eigenvalues --- 0.15996 0.16003 0.16015 0.16101 0.18064 Eigenvalues --- 0.21997 0.22200 0.23538 0.24825 0.26480 Eigenvalues --- 0.32096 0.32350 0.32865 0.32947 0.33846 Eigenvalues --- 0.34855 0.34909 0.34989 0.35067 0.36058 Eigenvalues --- 0.41090 0.41405 0.43976 0.45622 0.46003 Eigenvalues --- 0.51270 0.58391 0.68748 0.830021000.00000 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=-8.84929500D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77879 0.27353 -0.05710 -0.00953 0.01431 Iteration 1 RMS(Cart)= 0.00045179 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 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 2.56057 0.00000 0.00000 -0.00003 -0.00003 2.56054 R2 2.73362 0.00000 0.00001 -0.00001 0.00000 2.73361 R3 2.05987 0.00001 0.00000 0.00003 0.00003 2.05990 R4 2.76021 0.00000 -0.00002 0.00007 0.00005 2.76026 R5 2.05810 -0.00003 0.00000 -0.00007 -0.00007 2.05803 R6 2.75079 0.00000 0.00001 0.00018 0.00020 2.75099 R7 2.59350 0.00002 0.00005 -0.00005 0.00001 2.59351 R8 2.75122 -0.00007 -0.00008 0.00004 -0.00005 2.75117 R9 2.60235 -0.00036 -0.00032 -0.00024 -0.00056 2.60179 R10 2.56150 0.00001 -0.00004 0.00004 0.00000 2.56150 R11 2.06092 -0.00003 0.00001 -0.00006 -0.00006 2.06086 R12 2.05483 0.00001 0.00000 0.00004 0.00003 2.05487 R13 2.04653 0.00005 0.00005 0.00009 0.00014 2.04667 R14 4.54279 -0.00451 0.00000 0.00000 0.00000 4.54279 R15 2.04309 0.00001 0.00000 0.00003 0.00003 2.04312 R16 2.04942 -0.00001 -0.00004 0.00003 -0.00001 2.04941 R17 3.77945 -0.00085 0.00000 0.00000 0.00000 3.77945 R18 2.04988 -0.00002 0.00001 -0.00005 -0.00004 2.04984 R19 2.69617 -0.00003 0.00013 -0.00016 -0.00003 2.69614 R20 2.75578 0.00008 0.00017 -0.00013 0.00004 2.75582 A1 2.10850 0.00001 -0.00002 0.00004 0.00002 2.10852 A2 2.12033 0.00001 0.00006 0.00001 0.00007 2.12040 A3 2.05436 -0.00002 -0.00004 -0.00005 -0.00009 2.05427 A4 2.12192 -0.00003 0.00003 -0.00006 -0.00003 2.12189 A5 2.11833 0.00003 0.00004 0.00003 0.00007 2.11840 A6 2.04275 0.00000 -0.00006 0.00002 -0.00004 2.04271 A7 2.05061 0.00001 -0.00004 0.00004 0.00000 2.05061 A8 2.10267 0.00010 -0.00002 0.00008 0.00007 2.10274 A9 2.12348 -0.00011 0.00004 -0.00014 -0.00010 2.12337 A10 2.06522 0.00002 0.00002 -0.00006 -0.00004 2.06519 A11 2.10654 -0.00021 0.00001 -0.00011 -0.00009 2.10644 A12 2.10257 0.00018 -0.00002 0.00016 0.00014 2.10272 A13 2.12306 -0.00002 0.00004 -0.00003 0.00001 2.12307 A14 2.04426 -0.00002 -0.00008 -0.00007 -0.00015 2.04411 A15 2.11580 0.00004 0.00004 0.00009 0.00014 2.11594 A16 2.09658 0.00001 -0.00002 0.00005 0.00003 2.09661 A17 2.06000 -0.00002 -0.00003 -0.00007 -0.00010 2.05990 A18 2.12661 0.00001 0.00005 0.00002 0.00007 2.12667 A19 2.15120 0.00000 0.00009 -0.00009 -0.00001 2.15119 A20 2.12782 0.00002 0.00008 0.00011 0.00019 2.12802 A21 1.95009 -0.00001 -0.00011 0.00014 0.00003 1.95012 A22 2.12651 0.00000 0.00000 -0.00016 -0.00016 2.12636 A23 1.69448 -0.00028 0.00004 0.00016 0.00020 1.69468 A24 2.15719 -0.00001 -0.00006 0.00001 -0.00005 2.15714 A25 1.70081 0.00026 0.00012 -0.00003 0.00009 1.70090 A26 1.98154 0.00002 -0.00002 0.00012 0.00011 1.98164 A27 1.48800 -0.00001 0.00021 0.00002 0.00024 1.48824 A28 2.24908 -0.00001 -0.00048 0.00042 -0.00006 2.24901 A29 2.14367 -0.00039 0.00001 0.00012 0.00013 2.14380 D1 -0.02045 -0.00003 0.00019 -0.00053 -0.00034 -0.02079 D2 -3.14097 -0.00004 0.00009 -0.00033 -0.00024 -3.14122 D3 3.12180 0.00000 0.00026 -0.00035 -0.00009 3.12171 D4 0.00127 -0.00001 0.00016 -0.00015 0.00001 0.00128 D5 0.00459 0.00001 0.00000 -0.00007 -0.00008 0.00451 D6 -3.13532 0.00002 0.00000 0.00003 0.00003 -3.13529 D7 -3.13764 -0.00001 -0.00007 -0.00024 -0.00032 -3.13795 D8 0.00564 -0.00001 -0.00007 -0.00014 -0.00021 0.00544 D9 0.00946 0.00000 -0.00016 0.00065 0.00049 0.00995 D10 3.03145 -0.00007 -0.00031 0.00044 0.00013 3.03158 D11 3.13086 0.00002 -0.00006 0.00045 0.00039 3.13125 D12 -0.13033 -0.00006 -0.00021 0.00025 0.00004 -0.13029 D13 0.01610 0.00004 -0.00004 -0.00019 -0.00023 0.01587 D14 3.01578 0.00001 0.00005 -0.00019 -0.00014 3.01564 D15 -3.00437 0.00010 0.00011 0.00000 0.00011 -3.00426 D16 -0.00470 0.00007 0.00020 0.00000 0.00020 -0.00449 D17 2.77753 0.00006 -0.00023 0.00108 0.00085 2.77838 D18 0.01223 0.00002 -0.00040 0.00051 0.00011 0.01234 D19 -0.48874 -0.00001 -0.00039 0.00088 0.00049 -0.48826 D20 3.02914 -0.00004 -0.00056 0.00031 -0.00025 3.02889 D21 -0.03222 -0.00005 0.00022 -0.00039 -0.00017 -0.03239 D22 3.12187 -0.00003 0.00009 -0.00016 -0.00007 3.12180 D23 -3.03223 0.00000 0.00013 -0.00037 -0.00024 -3.03247 D24 0.12186 0.00002 -0.00001 -0.00013 -0.00014 0.12172 D25 -2.90586 0.00012 -0.00025 0.00002 -0.00023 -2.90610 D26 -1.10197 0.00024 -0.00008 0.00004 -0.00003 -1.10201 D27 0.45136 0.00005 0.00020 0.00018 0.00038 0.45174 D28 0.09077 0.00008 -0.00015 0.00000 -0.00016 0.09062 D29 1.89467 0.00021 0.00002 0.00002 0.00004 1.89471 D30 -2.83519 0.00001 0.00030 0.00016 0.00046 -2.83473 D31 0.02218 0.00003 -0.00020 0.00054 0.00033 0.02251 D32 -3.12117 0.00002 -0.00021 0.00043 0.00022 -3.12094 D33 -3.13243 0.00001 -0.00006 0.00029 0.00023 -3.13219 D34 0.00741 0.00000 -0.00006 0.00019 0.00012 0.00753 D35 1.00709 0.00002 0.00025 -0.00098 -0.00074 1.00635 D36 -3.12007 0.00002 0.00029 -0.00112 -0.00083 -3.12090 D37 -1.14514 0.00003 0.00029 -0.00099 -0.00070 -1.14584 D38 1.78330 0.00007 0.00002 0.00172 0.00174 1.78503 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002745 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-2.026393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090822 -0.855892 0.139264 2 6 0 -1.915271 -1.419341 -0.230289 3 6 0 -0.788027 -0.608977 -0.684355 4 6 0 -0.967706 0.835338 -0.714484 5 6 0 -2.243207 1.382107 -0.274425 6 6 0 -3.262263 0.580358 0.120631 7 1 0 1.188509 -0.735363 -1.558447 8 1 0 -3.937182 -1.463109 0.460471 9 1 0 -1.776211 -2.499438 -0.220092 10 6 0 0.431526 -1.188458 -0.930212 11 6 0 0.092643 1.669831 -0.988136 12 1 0 -2.349789 2.467372 -0.287146 13 1 0 -4.222630 0.984321 0.431957 14 1 0 0.041172 2.738022 -0.807964 15 16 0 1.631014 -0.173608 0.889196 16 8 0 2.908873 -0.772056 0.678223 17 8 0 1.201736 1.190979 0.605794 18 1 0 0.958458 1.369607 -1.568542 19 1 0 0.594783 -2.250355 -0.809170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354978 0.000000 3 C 2.458085 1.460666 0.000000 4 C 2.845481 2.493171 1.455761 0.000000 5 C 2.428627 2.820922 2.500002 1.455854 0.000000 6 C 1.446566 2.436458 2.860833 2.455081 1.355487 7 H 4.605369 3.444601 2.164879 2.797971 4.231911 8 H 1.090051 2.137098 3.457939 3.934611 3.391884 9 H 2.135085 1.089060 2.183092 3.466819 3.909915 10 C 3.696122 2.459808 1.372426 2.469846 3.767235 11 C 4.217198 3.761520 2.461875 1.376810 2.459342 12 H 3.431478 3.911340 3.472867 2.180896 1.090560 13 H 2.180147 3.397067 3.947309 3.454135 2.139000 14 H 4.860334 4.630879 3.450399 2.155639 2.709531 15 S 4.829456 3.921892 2.918453 3.216070 4.334034 16 O 6.024438 4.951438 3.943384 4.421676 5.664970 17 O 4.778429 4.150727 2.977160 2.564390 3.560752 18 H 4.926065 4.222259 2.783306 2.173699 3.453340 19 H 4.053115 2.706670 2.149852 3.460035 4.640574 6 7 8 9 10 6 C 0.000000 7 H 4.935565 0.000000 8 H 2.178707 5.556829 0.000000 9 H 3.436509 3.700367 2.491373 0.000000 10 C 4.228128 1.083049 4.592934 2.664027 0.000000 11 C 3.697528 2.703911 5.305965 4.633067 2.878891 12 H 2.135349 4.938954 4.304350 5.000270 4.638355 13 H 1.087388 6.016597 2.464184 4.306589 5.313910 14 H 4.053454 3.734168 5.923320 5.574896 3.947729 15 S 5.010321 2.549968 5.731616 4.271907 2.403942 16 O 6.342149 2.822001 6.884289 5.073542 2.982902 17 O 4.531615 2.897397 5.785653 4.813464 2.935005 18 H 4.614186 2.117528 6.009032 4.926078 2.688646 19 H 4.873836 1.791403 4.771840 2.455742 1.081171 11 12 13 14 15 11 C 0.000000 12 H 2.663256 0.000000 13 H 4.594363 2.494811 0.000000 14 H 1.084502 2.461949 4.774188 0.000000 15 S 3.047823 4.919893 5.984564 3.726331 0.000000 16 O 4.082979 6.251348 7.348731 4.770022 1.426736 17 O 2.000000 3.878125 5.431084 2.395613 1.458319 18 H 1.084731 3.713699 5.567236 1.814512 2.978979 19 H 3.956265 5.585693 5.933885 5.019003 2.875952 16 17 18 19 16 O 0.000000 17 O 2.602512 0.000000 18 H 3.665895 2.195183 0.000000 19 H 3.122934 3.770052 3.716588 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 2.747428 -1.092400 -0.470465 2 6 0 1.606756 -1.548394 0.101286 3 6 0 0.602244 -0.634306 0.638821 4 6 0 0.864441 0.793289 0.527181 5 6 0 2.092956 1.220956 -0.126549 6 6 0 2.999403 0.326885 -0.591671 7 1 0 -1.234095 -0.565726 1.783311 8 1 0 3.504505 -1.776078 -0.854692 9 1 0 1.407793 -2.614786 0.197594 10 6 0 -0.600371 -1.112268 1.095792 11 6 0 -0.098232 1.713918 0.875473 12 1 0 2.260466 2.294829 -0.216324 13 1 0 3.926803 0.642654 -1.063508 14 1 0 -0.013526 2.760526 0.604214 15 16 0 -1.987711 -0.154094 -0.617722 16 8 0 -3.253958 -0.649580 -0.185651 17 8 0 -1.447308 1.195880 -0.507145 18 1 0 -0.888211 1.514546 1.591590 19 1 0 -0.837974 -2.166947 1.084521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148519 0.6905552 0.5925147 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 337.4569544414 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000013 0.000028 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) = -0.352826909079E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 0.000008839 0.000001162 -0.000011368 2 6 -0.000001942 -0.000004814 -0.000004153 3 6 0.000022252 -0.000079458 -0.000006652 4 6 -0.000039979 0.000072482 0.000013081 5 6 -0.000025328 -0.000027157 0.000002402 6 6 0.000019121 0.000011342 -0.000007977 7 1 0.000012912 0.000009688 -0.000007760 8 1 -0.000006846 0.000002384 0.000007778 9 1 0.000007542 0.000012782 0.000001661 10 6 0.002270664 0.001955779 0.003550125 11 6 0.000420442 -0.000162491 0.000558249 12 1 0.000012239 -0.000006940 0.000001727 13 1 -0.000007481 -0.000003437 -0.000000490 14 1 0.000001865 0.000008482 0.000003956 15 16 -0.002273327 -0.001984378 -0.003548508 16 8 -0.000018728 0.000008335 0.000017748 17 8 -0.000404225 0.000192877 -0.000560436 18 1 0.000003810 -0.000007194 -0.000000954 19 1 -0.000001828 0.000000557 -0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550125 RMS 0.000881879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480489 RMS 0.000495819 Search for a local minimum. Step number 16 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 7 8 10 9 11 12 13 14 15 16 DE= -2.09D-07 DEPred=-2.03D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.85D-03 DXMaxT set to 5.09D-01 ITU= 0 1 1 1 1 0 -1 1 1 0 1 0 0 0 1 0 Eigenvalues --- 0.00714 0.01189 0.01533 0.01653 0.01773 Eigenvalues --- 0.02087 0.02105 0.02116 0.02130 0.02178 Eigenvalues --- 0.02537 0.03958 0.04333 0.05152 0.06324 Eigenvalues --- 0.10139 0.11708 0.12950 0.14471 0.15850 Eigenvalues --- 0.15999 0.16005 0.16025 0.16062 0.17913 Eigenvalues --- 0.21996 0.22164 0.23490 0.24310 0.25701 Eigenvalues --- 0.30664 0.32350 0.32861 0.32927 0.33698 Eigenvalues --- 0.34530 0.34890 0.34932 0.34998 0.35741 Eigenvalues --- 0.40561 0.41409 0.43967 0.45857 0.46260 Eigenvalues --- 0.49445 0.69170 0.69574 0.825181000.00000 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: 16 15 14 13 12 RFO step: Lambda=-7.07210023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08055 -0.07188 -0.03231 0.01710 0.00654 Iteration 1 RMS(Cart)= 0.00030440 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56054 0.00001 -0.00001 0.00001 -0.00001 2.56053 R2 2.73361 0.00001 0.00001 -0.00003 -0.00002 2.73360 R3 2.05990 0.00001 0.00000 0.00002 0.00002 2.05992 R4 2.76026 -0.00002 0.00002 -0.00004 -0.00002 2.76024 R5 2.05803 -0.00001 -0.00001 -0.00004 -0.00005 2.05798 R6 2.75099 -0.00001 0.00006 0.00013 0.00018 2.75117 R7 2.59351 -0.00002 -0.00002 -0.00001 -0.00004 2.59347 R8 2.75117 -0.00002 0.00001 -0.00004 -0.00003 2.75113 R9 2.60179 -0.00003 -0.00002 0.00005 0.00003 2.60182 R10 2.56150 -0.00001 -0.00001 -0.00004 -0.00004 2.56146 R11 2.06086 -0.00001 0.00000 -0.00003 -0.00004 2.06082 R12 2.05487 0.00001 0.00000 0.00002 0.00002 2.05489 R13 2.04667 0.00002 0.00002 0.00007 0.00009 2.04676 R14 4.54279 -0.00448 0.00000 0.00000 0.00000 4.54279 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.04941 0.00001 0.00000 0.00003 0.00004 2.04945 R17 3.77945 -0.00084 0.00000 0.00000 0.00000 3.77945 R18 2.04984 0.00001 0.00000 0.00000 0.00000 2.04985 R19 2.69614 -0.00002 0.00001 -0.00006 -0.00005 2.69609 R20 2.75582 0.00004 -0.00001 0.00008 0.00007 2.75589 A1 2.10852 0.00001 0.00001 0.00001 0.00001 2.10853 A2 2.12040 0.00000 0.00002 0.00003 0.00005 2.12045 A3 2.05427 -0.00001 -0.00002 -0.00004 -0.00006 2.05421 A4 2.12189 -0.00002 0.00000 -0.00001 -0.00001 2.12188 A5 2.11840 0.00002 0.00001 0.00005 0.00007 2.11846 A6 2.04271 0.00000 -0.00001 -0.00004 -0.00005 2.04266 A7 2.05061 0.00001 0.00000 0.00001 0.00001 2.05062 A8 2.10274 0.00007 0.00001 -0.00002 -0.00001 2.10273 A9 2.12337 -0.00009 -0.00001 0.00001 -0.00001 2.12337 A10 2.06519 0.00001 -0.00002 -0.00005 -0.00006 2.06512 A11 2.10644 -0.00019 -0.00002 0.00000 -0.00002 2.10642 A12 2.10272 0.00017 0.00004 0.00007 0.00011 2.10283 A13 2.12307 -0.00002 0.00001 0.00003 0.00003 2.12310 A14 2.04411 0.00000 -0.00003 -0.00007 -0.00010 2.04401 A15 2.11594 0.00002 0.00002 0.00005 0.00007 2.11601 A16 2.09661 0.00001 0.00000 0.00001 0.00002 2.09663 A17 2.05990 -0.00001 -0.00002 -0.00003 -0.00005 2.05984 A18 2.12667 0.00000 0.00002 0.00002 0.00004 2.12671 A19 2.15119 0.00000 0.00000 -0.00009 -0.00009 2.15110 A20 2.12802 0.00000 0.00003 0.00000 0.00003 2.12804 A21 1.95012 0.00000 -0.00002 0.00000 -0.00002 1.95010 A22 2.12636 0.00003 0.00001 -0.00005 -0.00005 2.12631 A23 1.69468 -0.00030 -0.00002 0.00017 0.00015 1.69483 A24 2.15714 -0.00001 -0.00001 -0.00002 -0.00003 2.15711 A25 1.70090 0.00026 0.00001 -0.00002 -0.00001 1.70090 A26 1.98164 -0.00001 0.00000 0.00005 0.00005 1.98170 A27 1.48824 -0.00002 0.00001 -0.00006 -0.00005 1.48819 A28 2.24901 0.00002 -0.00008 0.00016 0.00008 2.24909 A29 2.14380 -0.00045 0.00000 0.00000 0.00000 2.14379 D1 -0.02079 -0.00002 -0.00001 -0.00011 -0.00013 -0.02091 D2 -3.14122 -0.00004 0.00002 -0.00024 -0.00021 -3.14143 D3 3.12171 0.00001 0.00000 0.00007 0.00007 3.12178 D4 0.00128 -0.00001 0.00003 -0.00005 -0.00002 0.00126 D5 0.00451 0.00001 -0.00002 -0.00006 -0.00007 0.00444 D6 -3.13529 0.00002 -0.00002 0.00003 0.00000 -3.13528 D7 -3.13795 -0.00001 -0.00003 -0.00023 -0.00026 -3.13821 D8 0.00544 -0.00001 -0.00003 -0.00015 -0.00018 0.00525 D9 0.00995 -0.00001 0.00002 0.00018 0.00021 0.01016 D10 3.03158 -0.00007 0.00000 0.00017 0.00017 3.03176 D11 3.13125 0.00001 -0.00001 0.00030 0.00030 3.13155 D12 -0.13029 -0.00005 -0.00003 0.00029 0.00026 -0.13003 D13 0.01587 0.00004 -0.00001 -0.00010 -0.00010 0.01577 D14 3.01564 0.00002 -0.00001 0.00010 0.00009 3.01573 D15 -3.00426 0.00009 0.00001 -0.00008 -0.00007 -3.00433 D16 -0.00449 0.00007 0.00002 0.00011 0.00012 -0.00437 D17 2.77838 0.00003 0.00014 -0.00035 -0.00020 2.77818 D18 0.01234 0.00004 0.00010 -0.00003 0.00007 0.01241 D19 -0.48826 -0.00003 0.00012 -0.00036 -0.00024 -0.48850 D20 3.02889 -0.00002 0.00007 -0.00004 0.00004 3.02893 D21 -0.03239 -0.00005 -0.00002 -0.00007 -0.00009 -0.03248 D22 3.12180 -0.00003 0.00001 -0.00014 -0.00013 3.12167 D23 -3.03247 0.00001 -0.00002 -0.00025 -0.00027 -3.03274 D24 0.12172 0.00002 0.00001 -0.00033 -0.00031 0.12141 D25 -2.90610 0.00013 -0.00003 0.00003 -0.00001 -2.90611 D26 -1.10201 0.00025 -0.00004 0.00011 0.00007 -1.10194 D27 0.45174 0.00002 -0.00004 0.00014 0.00010 0.45184 D28 0.09062 0.00009 -0.00004 0.00021 0.00017 0.09079 D29 1.89471 0.00021 -0.00004 0.00029 0.00025 1.89496 D30 -2.83473 -0.00001 -0.00004 0.00033 0.00029 -2.83445 D31 0.02251 0.00002 0.00003 0.00015 0.00018 0.02269 D32 -3.12094 0.00002 0.00004 0.00006 0.00010 -3.12085 D33 -3.13219 0.00000 0.00000 0.00022 0.00023 -3.13197 D34 0.00753 0.00000 0.00001 0.00014 0.00015 0.00768 D35 1.00635 0.00000 0.00001 0.00022 0.00023 1.00658 D36 -3.12090 0.00002 0.00002 0.00020 0.00022 -3.12068 D37 -1.14584 0.00001 0.00002 0.00025 0.00027 -1.14558 D38 1.78503 0.00003 0.00013 -0.00007 0.00006 1.78510 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-3.562063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4466 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4607 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4558 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3724 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4559 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3768 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3555 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.083 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4039 -DE/DX = -0.0045 ! ! R15 R(10,19) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0 -DE/DX = -0.0008 ! ! R18 R(11,18) 1.0847 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4267 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4583 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8091 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4899 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7009 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5755 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3752 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4911 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4781 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6603 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3264 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.6903 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.4767 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6427 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.119 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2342 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1271 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0234 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8494 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.2542 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.9264 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.7337 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.8312 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.0978 -DE/DX = -0.0003 ! ! A24 A(4,11,18) 123.5949 -DE/DX = 0.0 ! ! A25 A(14,11,17) 97.4547 -DE/DX = 0.0003 ! ! A26 A(14,11,18) 113.5398 -DE/DX = 0.0 ! ! A27 A(17,11,18) 85.2697 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.8589 -DE/DX = 0.0 ! ! A29 A(11,17,15) 122.8304 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -1.191 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9784 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8608 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0733 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2585 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6387 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3114 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5699 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.697 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.4077 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.4653 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 0.9093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.7834 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1313 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) -0.2573 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 159.1894 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 0.7071 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.975 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 173.5427 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.8558 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.8661 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -173.7478 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.974 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.5071 -DE/DX = 0.0001 ! ! D26 D(3,4,11,17) -63.1403 -DE/DX = 0.0002 ! ! D27 D(3,4,11,18) 25.8826 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.192 -DE/DX = 0.0001 ! ! D29 D(5,4,11,17) 108.5589 -DE/DX = 0.0002 ! ! D30 D(5,4,11,18) -162.4183 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.2898 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.817 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4615 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4317 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 57.6597 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -178.8144 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) -65.652 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 102.2749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090822 -0.855892 0.139264 2 6 0 -1.915271 -1.419341 -0.230289 3 6 0 -0.788027 -0.608977 -0.684355 4 6 0 -0.967706 0.835338 -0.714484 5 6 0 -2.243207 1.382107 -0.274425 6 6 0 -3.262263 0.580358 0.120631 7 1 0 1.188509 -0.735363 -1.558447 8 1 0 -3.937182 -1.463109 0.460471 9 1 0 -1.776211 -2.499438 -0.220092 10 6 0 0.431526 -1.188458 -0.930212 11 6 0 0.092643 1.669831 -0.988136 12 1 0 -2.349789 2.467372 -0.287146 13 1 0 -4.222630 0.984321 0.431957 14 1 0 0.041172 2.738022 -0.807964 15 16 0 1.631014 -0.173608 0.889196 16 8 0 2.908873 -0.772056 0.678223 17 8 0 1.201736 1.190979 0.605794 18 1 0 0.958458 1.369607 -1.568542 19 1 0 0.594783 -2.250355 -0.809170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354978 0.000000 3 C 2.458085 1.460666 0.000000 4 C 2.845481 2.493171 1.455761 0.000000 5 C 2.428627 2.820922 2.500002 1.455854 0.000000 6 C 1.446566 2.436458 2.860833 2.455081 1.355487 7 H 4.605369 3.444601 2.164879 2.797971 4.231911 8 H 1.090051 2.137098 3.457939 3.934611 3.391884 9 H 2.135085 1.089060 2.183092 3.466819 3.909915 10 C 3.696122 2.459808 1.372426 2.469846 3.767235 11 C 4.217198 3.761520 2.461875 1.376810 2.459342 12 H 3.431478 3.911340 3.472867 2.180896 1.090560 13 H 2.180147 3.397067 3.947309 3.454135 2.139000 14 H 4.860334 4.630879 3.450399 2.155639 2.709531 15 S 4.829456 3.921892 2.918453 3.216070 4.334034 16 O 6.024438 4.951438 3.943384 4.421676 5.664970 17 O 4.778429 4.150727 2.977160 2.564390 3.560752 18 H 4.926065 4.222259 2.783306 2.173699 3.453340 19 H 4.053115 2.706670 2.149852 3.460035 4.640574 6 7 8 9 10 6 C 0.000000 7 H 4.935565 0.000000 8 H 2.178707 5.556829 0.000000 9 H 3.436509 3.700367 2.491373 0.000000 10 C 4.228128 1.083049 4.592934 2.664027 0.000000 11 C 3.697528 2.703911 5.305965 4.633067 2.878891 12 H 2.135349 4.938954 4.304350 5.000270 4.638355 13 H 1.087388 6.016597 2.464184 4.306589 5.313910 14 H 4.053454 3.734168 5.923320 5.574896 3.947729 15 S 5.010321 2.549968 5.731616 4.271907 2.403942 16 O 6.342149 2.822001 6.884289 5.073542 2.982902 17 O 4.531615 2.897397 5.785653 4.813464 2.935005 18 H 4.614186 2.117528 6.009032 4.926078 2.688646 19 H 4.873836 1.791403 4.771840 2.455742 1.081171 11 12 13 14 15 11 C 0.000000 12 H 2.663256 0.000000 13 H 4.594363 2.494811 0.000000 14 H 1.084502 2.461949 4.774188 0.000000 15 S 3.047823 4.919893 5.984564 3.726331 0.000000 16 O 4.082979 6.251348 7.348731 4.770022 1.426736 17 O 2.000000 3.878125 5.431084 2.395613 1.458319 18 H 1.084731 3.713699 5.567236 1.814512 2.978979 19 H 3.956265 5.585693 5.933885 5.019003 2.875952 16 17 18 19 16 O 0.000000 17 O 2.602512 0.000000 18 H 3.665895 2.195183 0.000000 19 H 3.122934 3.770052 3.716588 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 2.747428 -1.092400 -0.470465 2 6 0 1.606756 -1.548394 0.101286 3 6 0 0.602244 -0.634306 0.638821 4 6 0 0.864441 0.793289 0.527181 5 6 0 2.092956 1.220956 -0.126549 6 6 0 2.999403 0.326885 -0.591671 7 1 0 -1.234095 -0.565726 1.783311 8 1 0 3.504505 -1.776078 -0.854692 9 1 0 1.407793 -2.614786 0.197594 10 6 0 -0.600371 -1.112268 1.095792 11 6 0 -0.098232 1.713918 0.875473 12 1 0 2.260466 2.294829 -0.216324 13 1 0 3.926803 0.642654 -1.063508 14 1 0 -0.013526 2.760526 0.604214 15 16 0 -1.987711 -0.154094 -0.617722 16 8 0 -3.253958 -0.649580 -0.185651 17 8 0 -1.447308 1.195880 -0.507145 18 1 0 -0.888211 1.514546 1.591590 19 1 0 -0.837974 -2.166947 1.084521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148519 0.6905552 0.5925147 ********************************************************************** 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 -- -1.17058 -1.10099 -1.08283 -1.01645 -0.99006 Alpha occ. eigenvalues -- -0.90379 -0.84743 -0.77469 -0.75073 -0.71701 Alpha occ. eigenvalues -- -0.63530 -0.61208 -0.59168 -0.56593 -0.54711 Alpha occ. eigenvalues -- -0.54133 -0.52924 -0.51823 -0.51240 -0.49639 Alpha occ. eigenvalues -- -0.48081 -0.45675 -0.44776 -0.43490 -0.42986 Alpha occ. eigenvalues -- -0.39911 -0.37751 -0.34523 -0.31018 Alpha virt. eigenvalues -- -0.03497 -0.01771 0.02037 0.03135 0.04162 Alpha virt. eigenvalues -- 0.08921 0.09996 0.14117 0.14248 0.15941 Alpha virt. eigenvalues -- 0.16807 0.18111 0.18673 0.19141 0.20461 Alpha virt. eigenvalues -- 0.20641 0.20963 0.21172 0.21450 0.22170 Alpha virt. eigenvalues -- 0.22349 0.22491 0.23735 0.27439 0.28400 Alpha virt. eigenvalues -- 0.28952 0.29553 0.32631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162516 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064224 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226108 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 0.824117 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859633 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858420 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 0.846073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809302 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627484 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855694 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 0.824935 Mulliken charges: 1 1 C -0.055321 2 C -0.260550 3 C 0.206800 4 C -0.162516 5 C -0.064224 6 C -0.226108 7 H 0.175883 8 H 0.140367 9 H 0.159916 10 C -0.547545 11 C -0.067226 12 H 0.141580 13 H 0.153927 14 H 0.146693 15 S 1.190698 16 O -0.624260 17 O -0.627484 18 H 0.144306 19 H 0.175065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085046 2 C -0.100634 3 C 0.206800 4 C -0.162516 5 C 0.077355 6 C -0.072181 10 C -0.196597 11 C 0.223772 15 S 1.190698 16 O -0.624260 17 O -0.627484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4628 Y= 0.7244 Z= -0.5378 Tot= 2.6228 N-N= 3.374569544414D+02 E-N=-6.034350683743D+02 KE=-3.431317800157D+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,-3.0908221797,-0.855891660 4,0.1392640343|C,-1.9152709741,-1.4193408291,-0.2302887415|C,-0.788026 7625,-0.6089772897,-0.6843545612|C,-0.9677063754,0.8353380091,-0.71448 37271|C,-2.2432074377,1.3821072257,-0.2744250305|C,-3.2622634367,0.580 3581043,0.1206312989|H,1.1885085383,-0.7353634271,-1.5584466466|H,-3.9 371818568,-1.4631087398,0.4604713006|H,-1.7762105898,-2.4994383286,-0. 2200917202|C,0.431526132,-1.1884577504,-0.9302119732|C,0.0926428976,1. 6698308051,-0.9881363675|H,-2.3497887969,2.4673723185,-0.2871456274|H, -4.2226299323,0.9843207871,0.4319567256|H,0.0411715156,2.7380221295,-0 .807964022|S,1.6310137945,-0.1736075594,0.889196297|O,2.908873055,-0.7 720557169,0.6782229827|O,1.2017361999,1.1909790408,0.6057937023|H,0.95 84579844,1.369606886,-1.5685416639|H,0.5947832547,-2.2503550848,-0.809 1697204||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0035283|RMSD=8.891e- 009|RMSF=8.819e-004|Dipole=-0.9677331,0.3546032,0.0507093|PG=C01 [X(C8 H8O2S1)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:44:03 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\Xylylene-SO2_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0908221797,-0.8558916604,0.1392640343 C,0,-1.9152709741,-1.4193408291,-0.2302887415 C,0,-0.7880267625,-0.6089772897,-0.6843545612 C,0,-0.9677063754,0.8353380091,-0.7144837271 C,0,-2.2432074377,1.3821072257,-0.2744250305 C,0,-3.2622634367,0.5803581043,0.1206312989 H,0,1.1885085383,-0.7353634271,-1.5584466466 H,0,-3.9371818568,-1.4631087398,0.4604713006 H,0,-1.7762105898,-2.4994383286,-0.2200917202 C,0,0.431526132,-1.1884577504,-0.9302119732 C,0,0.0926428976,1.6698308051,-0.9881363675 H,0,-2.3497887969,2.4673723185,-0.2871456274 H,0,-4.2226299323,0.9843207871,0.4319567256 H,0,0.0411715156,2.7380221295,-0.807964022 S,0,1.6310137945,-0.1736075594,0.889196297 O,0,2.908873055,-0.7720557169,0.6782229827 O,0,1.2017361999,1.1909790408,0.6057937023 H,0,0.9584579844,1.369606886,-1.5685416639 H,0,0.5947832547,-2.2503550848,-0.8091697204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4466 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4558 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3724 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3768 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4039 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.0 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0847 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4267 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4583 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8091 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4899 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7009 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5755 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3752 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4911 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4781 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6603 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3264 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6903 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4767 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6427 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.119 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2342 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1271 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0234 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8494 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2542 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9264 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7337 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8312 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.0978 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.5949 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 97.4547 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5398 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 85.2697 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8589 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.8304 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.191 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9784 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8608 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0733 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2585 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6387 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7913 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3114 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5699 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.697 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4077 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4653 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9093 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.7834 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1313 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2573 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.1894 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.7071 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.975 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.5427 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8558 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8661 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7478 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.974 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5071 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -63.1403 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.8826 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.192 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 108.5589 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.4183 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2898 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.817 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4615 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4317 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 57.6597 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -178.8144 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) -65.652 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 102.2749 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 -3.090822 -0.855892 0.139264 2 6 0 -1.915271 -1.419341 -0.230289 3 6 0 -0.788027 -0.608977 -0.684355 4 6 0 -0.967706 0.835338 -0.714484 5 6 0 -2.243207 1.382107 -0.274425 6 6 0 -3.262263 0.580358 0.120631 7 1 0 1.188509 -0.735363 -1.558447 8 1 0 -3.937182 -1.463109 0.460471 9 1 0 -1.776211 -2.499438 -0.220092 10 6 0 0.431526 -1.188458 -0.930212 11 6 0 0.092643 1.669831 -0.988136 12 1 0 -2.349789 2.467372 -0.287146 13 1 0 -4.222630 0.984321 0.431957 14 1 0 0.041172 2.738022 -0.807964 15 16 0 1.631014 -0.173608 0.889196 16 8 0 2.908873 -0.772056 0.678223 17 8 0 1.201736 1.190979 0.605794 18 1 0 0.958458 1.369607 -1.568542 19 1 0 0.594783 -2.250355 -0.809170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354978 0.000000 3 C 2.458085 1.460666 0.000000 4 C 2.845481 2.493171 1.455761 0.000000 5 C 2.428627 2.820922 2.500002 1.455854 0.000000 6 C 1.446566 2.436458 2.860833 2.455081 1.355487 7 H 4.605369 3.444601 2.164879 2.797971 4.231911 8 H 1.090051 2.137098 3.457939 3.934611 3.391884 9 H 2.135085 1.089060 2.183092 3.466819 3.909915 10 C 3.696122 2.459808 1.372426 2.469846 3.767235 11 C 4.217198 3.761520 2.461875 1.376810 2.459342 12 H 3.431478 3.911340 3.472867 2.180896 1.090560 13 H 2.180147 3.397067 3.947309 3.454135 2.139000 14 H 4.860334 4.630879 3.450399 2.155639 2.709531 15 S 4.829456 3.921892 2.918453 3.216070 4.334034 16 O 6.024438 4.951438 3.943384 4.421676 5.664970 17 O 4.778429 4.150727 2.977160 2.564390 3.560752 18 H 4.926065 4.222259 2.783306 2.173699 3.453340 19 H 4.053115 2.706670 2.149852 3.460035 4.640574 6 7 8 9 10 6 C 0.000000 7 H 4.935565 0.000000 8 H 2.178707 5.556829 0.000000 9 H 3.436509 3.700367 2.491373 0.000000 10 C 4.228128 1.083049 4.592934 2.664027 0.000000 11 C 3.697528 2.703911 5.305965 4.633067 2.878891 12 H 2.135349 4.938954 4.304350 5.000270 4.638355 13 H 1.087388 6.016597 2.464184 4.306589 5.313910 14 H 4.053454 3.734168 5.923320 5.574896 3.947729 15 S 5.010321 2.549968 5.731616 4.271907 2.403942 16 O 6.342149 2.822001 6.884289 5.073542 2.982902 17 O 4.531615 2.897397 5.785653 4.813464 2.935005 18 H 4.614186 2.117528 6.009032 4.926078 2.688646 19 H 4.873836 1.791403 4.771840 2.455742 1.081171 11 12 13 14 15 11 C 0.000000 12 H 2.663256 0.000000 13 H 4.594363 2.494811 0.000000 14 H 1.084502 2.461949 4.774188 0.000000 15 S 3.047823 4.919893 5.984564 3.726331 0.000000 16 O 4.082979 6.251348 7.348731 4.770022 1.426736 17 O 2.000000 3.878125 5.431084 2.395613 1.458319 18 H 1.084731 3.713699 5.567236 1.814512 2.978979 19 H 3.956265 5.585693 5.933885 5.019003 2.875952 16 17 18 19 16 O 0.000000 17 O 2.602512 0.000000 18 H 3.665895 2.195183 0.000000 19 H 3.122934 3.770052 3.716588 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 2.747428 -1.092400 -0.470465 2 6 0 1.606756 -1.548394 0.101286 3 6 0 0.602244 -0.634306 0.638821 4 6 0 0.864441 0.793289 0.527181 5 6 0 2.092956 1.220956 -0.126549 6 6 0 2.999403 0.326885 -0.591671 7 1 0 -1.234095 -0.565726 1.783311 8 1 0 3.504505 -1.776078 -0.854692 9 1 0 1.407793 -2.614786 0.197594 10 6 0 -0.600371 -1.112268 1.095792 11 6 0 -0.098232 1.713918 0.875473 12 1 0 2.260466 2.294829 -0.216324 13 1 0 3.926803 0.642654 -1.063508 14 1 0 -0.013526 2.760526 0.604214 15 16 0 -1.987711 -0.154094 -0.617722 16 8 0 -3.253958 -0.649580 -0.185651 17 8 0 -1.447308 1.195880 -0.507145 18 1 0 -0.888211 1.514546 1.591590 19 1 0 -0.837974 -2.166947 1.084521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148519 0.6905552 0.5925147 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 337.4569544414 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\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) = -0.352826909170E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=3.27D-01 Max=5.30D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=6.65D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.65D-03 Max=7.61D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.65D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.39D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.26D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.90D-05 Max=3.48D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.93D-06 Max=1.15D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.47D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.94D-07 Max=5.76D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.06D-07 Max=8.31D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.96D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.24D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.01 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 -- -1.17058 -1.10099 -1.08283 -1.01645 -0.99006 Alpha occ. eigenvalues -- -0.90379 -0.84743 -0.77469 -0.75073 -0.71701 Alpha occ. eigenvalues -- -0.63530 -0.61208 -0.59168 -0.56593 -0.54711 Alpha occ. eigenvalues -- -0.54133 -0.52924 -0.51823 -0.51240 -0.49639 Alpha occ. eigenvalues -- -0.48081 -0.45675 -0.44776 -0.43490 -0.42986 Alpha occ. eigenvalues -- -0.39911 -0.37751 -0.34523 -0.31018 Alpha virt. eigenvalues -- -0.03497 -0.01771 0.02037 0.03135 0.04162 Alpha virt. eigenvalues -- 0.08921 0.09996 0.14117 0.14248 0.15941 Alpha virt. eigenvalues -- 0.16807 0.18111 0.18673 0.19141 0.20461 Alpha virt. eigenvalues -- 0.20641 0.20963 0.21172 0.21450 0.22170 Alpha virt. eigenvalues -- 0.22349 0.22491 0.23735 0.27439 0.28400 Alpha virt. eigenvalues -- 0.28952 0.29553 0.32631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162516 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064224 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226108 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 0.824117 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859633 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067227 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858420 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 0.846073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809302 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627484 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855694 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 0.824935 Mulliken charges: 1 1 C -0.055321 2 C -0.260550 3 C 0.206800 4 C -0.162516 5 C -0.064224 6 C -0.226108 7 H 0.175883 8 H 0.140367 9 H 0.159916 10 C -0.547545 11 C -0.067227 12 H 0.141580 13 H 0.153927 14 H 0.146693 15 S 1.190698 16 O -0.624260 17 O -0.627484 18 H 0.144306 19 H 0.175065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085046 2 C -0.100634 3 C 0.206800 4 C -0.162516 5 C 0.077355 6 C -0.072181 10 C -0.196597 11 C 0.223772 15 S 1.190698 16 O -0.624260 17 O -0.627484 APT charges: 1 1 C 0.120119 2 C -0.405581 3 C 0.495550 4 C -0.475952 5 C 0.062538 6 C -0.456855 7 H 0.180021 8 H 0.171406 9 H 0.183982 10 C -0.870337 11 C 0.100083 12 H 0.158466 13 H 0.201520 14 H 0.180037 15 S 1.396363 16 O -0.835253 17 O -0.552358 18 H 0.124055 19 H 0.222184 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291526 2 C -0.221599 3 C 0.495550 4 C -0.475952 5 C 0.221003 6 C -0.255335 10 C -0.468131 11 C 0.404175 15 S 1.396363 16 O -0.835253 17 O -0.552358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4628 Y= 0.7244 Z= -0.5378 Tot= 2.6228 N-N= 3.374569544414D+02 E-N=-6.034350683631D+02 KE=-3.431317800569D+01 Exact polarizability: 162.577 9.448 116.342 -16.015 -1.007 48.124 Approx polarizability: 129.921 15.604 106.936 -17.290 -1.710 38.801 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 --- -418.8008 -0.1395 -0.0263 -0.0084 3.4485 14.5557 Low frequencies --- 22.1774 68.8320 98.4655 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 73.4871331 34.2269834 41.8084289 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 -- -418.8008 68.7793 98.3712 Red. masses -- 8.0633 7.6817 5.1910 Frc consts -- 0.8333 0.0214 0.0296 IR Inten -- 30.8263 2.9944 1.4665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.12 0.05 0.05 0.21 -0.01 0.21 2 6 0.02 -0.02 -0.02 0.05 0.01 -0.13 0.19 -0.04 0.14 3 6 -0.01 -0.04 0.06 0.01 -0.03 -0.12 0.06 -0.06 -0.06 4 6 0.01 0.07 0.07 0.00 -0.02 -0.04 0.00 -0.05 -0.11 5 6 0.05 0.01 -0.02 0.09 0.03 0.15 -0.04 -0.03 -0.18 6 6 0.00 0.02 -0.02 0.16 0.06 0.21 0.07 0.00 -0.01 7 1 -0.06 0.04 -0.10 0.03 -0.12 -0.09 -0.01 -0.10 -0.16 8 1 0.01 0.00 -0.02 0.15 0.08 0.06 0.33 0.01 0.41 9 1 0.01 -0.02 -0.03 0.02 0.01 -0.27 0.28 -0.04 0.27 10 6 0.21 -0.10 0.27 0.02 -0.07 -0.14 0.04 -0.08 -0.13 11 6 0.34 0.10 0.32 -0.04 -0.04 -0.11 0.02 -0.07 -0.01 12 1 0.04 0.01 -0.03 0.10 0.04 0.25 -0.16 -0.02 -0.35 13 1 0.01 -0.02 -0.04 0.23 0.10 0.38 0.05 0.02 -0.03 14 1 0.34 0.12 0.42 -0.03 -0.03 -0.08 -0.01 -0.06 0.01 15 16 -0.11 0.05 -0.12 -0.13 -0.06 0.00 -0.12 0.10 0.00 16 8 -0.02 -0.04 -0.02 -0.12 0.22 0.35 -0.09 0.00 -0.03 17 8 -0.25 -0.07 -0.26 0.04 -0.10 -0.24 -0.13 0.09 0.15 18 1 -0.05 0.01 -0.15 -0.11 -0.06 -0.20 0.11 -0.09 0.08 19 1 0.16 -0.09 0.26 0.04 -0.07 -0.19 0.07 -0.09 -0.16 4 5 6 A A A Frequencies -- 111.2994 156.7285 213.7131 Red. masses -- 5.6074 12.4259 5.3231 Frc consts -- 0.0409 0.1798 0.1432 IR Inten -- 3.6969 6.4433 49.4917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.04 0.05 -0.09 -0.02 -0.01 0.05 2 6 -0.10 0.02 -0.15 0.07 0.05 -0.04 -0.02 0.05 0.10 3 6 -0.02 0.08 -0.11 0.10 0.03 0.05 -0.04 0.09 -0.05 4 6 0.06 0.06 -0.09 0.10 0.03 0.01 0.09 0.08 0.08 5 6 0.18 -0.01 0.08 0.11 0.04 0.03 0.06 0.03 -0.02 6 6 0.17 -0.07 0.17 0.09 0.05 -0.02 -0.03 -0.02 -0.11 7 1 0.06 0.17 0.02 0.19 0.08 0.17 -0.15 0.06 -0.23 8 1 -0.04 -0.10 0.00 0.00 0.05 -0.18 0.00 -0.05 0.15 9 1 -0.24 0.03 -0.30 0.06 0.05 -0.08 0.00 0.06 0.23 10 6 -0.03 0.14 -0.05 0.12 0.04 0.15 -0.18 0.13 -0.32 11 6 0.09 0.11 -0.11 0.06 0.02 -0.06 0.18 0.10 0.22 12 1 0.28 -0.03 0.16 0.13 0.04 0.09 0.09 0.02 -0.06 13 1 0.28 -0.13 0.35 0.09 0.05 -0.01 -0.09 -0.07 -0.27 14 1 0.12 0.09 -0.17 0.02 0.00 -0.15 0.19 0.11 0.29 15 16 -0.06 0.00 0.06 -0.11 -0.13 0.17 0.00 -0.12 -0.02 16 8 0.02 -0.27 -0.05 -0.46 0.23 -0.47 -0.05 0.01 0.05 17 8 -0.19 0.05 0.12 0.11 -0.22 0.10 0.02 -0.13 0.05 18 1 0.10 0.16 -0.09 0.10 0.06 0.00 0.10 0.04 0.11 19 1 -0.08 0.15 -0.02 0.16 0.03 0.23 -0.20 0.13 -0.42 7 8 9 A A A Frequencies -- 242.2612 292.4741 300.7243 Red. masses -- 3.8863 10.1449 10.8119 Frc consts -- 0.1344 0.5113 0.5761 IR Inten -- 15.8235 41.8497 92.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.02 0.06 0.00 -0.03 -0.05 2 6 0.12 0.00 0.18 0.02 -0.01 0.01 0.07 -0.03 0.07 3 6 0.09 0.00 0.13 -0.05 -0.04 -0.05 0.01 -0.04 0.00 4 6 0.08 -0.01 0.11 -0.03 -0.03 0.06 -0.05 -0.02 0.01 5 6 0.12 -0.01 0.19 -0.05 -0.01 0.01 0.02 -0.04 0.09 6 6 -0.03 -0.01 -0.12 -0.06 0.03 -0.05 -0.03 -0.02 -0.03 7 1 -0.06 -0.03 -0.11 -0.01 -0.28 0.04 -0.01 -0.28 0.00 8 1 -0.14 -0.01 -0.34 0.10 0.04 0.17 -0.01 -0.01 -0.10 9 1 0.22 0.00 0.37 0.06 -0.02 0.04 0.13 -0.03 0.19 10 6 0.01 0.00 -0.06 -0.08 -0.10 -0.17 -0.01 -0.13 -0.13 11 6 -0.04 -0.01 -0.14 0.06 0.05 0.03 0.02 0.05 -0.07 12 1 0.25 -0.01 0.43 -0.10 0.00 -0.01 0.09 -0.03 0.23 13 1 -0.09 0.00 -0.24 -0.13 0.05 -0.16 -0.05 0.01 -0.06 14 1 -0.04 -0.05 -0.27 0.23 0.06 0.11 0.11 0.04 -0.12 15 16 -0.10 0.05 -0.05 -0.04 0.14 0.32 0.25 -0.14 0.15 16 8 -0.01 -0.08 0.03 0.00 -0.25 -0.14 -0.01 0.26 -0.06 17 8 -0.03 0.02 0.00 0.20 0.05 -0.41 -0.51 0.22 -0.13 18 1 -0.05 0.06 -0.13 -0.09 0.12 -0.15 -0.15 0.14 -0.24 19 1 0.01 0.00 -0.14 -0.09 -0.11 -0.44 0.06 -0.15 -0.27 10 11 12 A A A Frequencies -- 351.3154 420.7482 439.4893 Red. masses -- 2.7368 2.6809 2.5442 Frc consts -- 0.1990 0.2796 0.2895 IR Inten -- 16.1892 4.9426 6.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.06 -0.10 -0.05 0.08 -0.05 0.16 2 6 0.04 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.02 -0.04 0.05 0.15 0.02 0.01 0.06 -0.04 4 6 0.05 -0.02 -0.02 -0.01 0.16 -0.05 0.06 0.06 0.12 5 6 0.04 0.01 0.01 0.05 0.01 -0.07 0.06 -0.01 0.08 6 6 0.02 0.00 -0.03 0.03 -0.10 0.07 -0.08 -0.05 -0.14 7 1 0.14 0.45 0.02 -0.05 -0.32 -0.04 0.10 -0.13 0.12 8 1 0.05 0.00 -0.01 -0.17 -0.15 -0.18 0.24 -0.07 0.51 9 1 0.05 -0.03 0.03 -0.13 0.06 0.14 -0.20 0.03 -0.24 10 6 -0.03 0.23 0.02 0.12 -0.08 -0.06 0.08 -0.02 0.03 11 6 -0.09 -0.21 0.10 -0.14 -0.02 0.08 -0.09 -0.01 -0.04 12 1 0.05 0.01 0.04 0.15 -0.01 -0.14 0.12 -0.02 0.07 13 1 0.01 -0.01 -0.05 0.12 -0.17 0.20 -0.25 -0.06 -0.50 14 1 -0.26 -0.14 0.33 -0.36 0.03 0.26 -0.15 -0.01 -0.05 15 16 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.06 0.05 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.01 18 1 -0.07 -0.49 0.06 -0.06 -0.30 0.10 -0.11 -0.05 -0.07 19 1 -0.23 0.28 0.21 0.36 -0.14 -0.21 0.12 -0.03 -0.08 13 14 15 A A A Frequencies -- 450.9849 491.6566 559.0380 Red. masses -- 2.8823 4.8299 6.7564 Frc consts -- 0.3454 0.6879 1.2441 IR Inten -- 10.2637 0.2245 1.4663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.12 -0.16 -0.08 0.25 -0.03 -0.14 2 6 -0.02 0.01 -0.08 0.14 -0.14 -0.05 0.11 0.33 -0.04 3 6 0.12 -0.01 0.22 0.17 -0.01 -0.11 -0.15 0.05 0.05 4 6 0.10 -0.02 0.21 -0.16 0.07 0.08 -0.16 0.01 0.06 5 6 -0.07 -0.02 -0.13 -0.17 -0.06 0.07 -0.02 -0.35 0.01 6 6 0.05 0.00 0.07 -0.17 -0.09 0.11 0.24 -0.08 -0.12 7 1 -0.02 -0.03 0.01 0.27 0.37 -0.12 -0.14 -0.01 0.10 8 1 -0.08 0.00 -0.19 0.18 -0.02 -0.16 0.10 -0.22 -0.06 9 1 -0.20 0.01 -0.43 0.06 -0.12 0.02 0.13 0.31 0.02 10 6 -0.03 0.04 -0.06 0.14 0.15 -0.08 -0.14 -0.01 0.09 11 6 0.00 -0.03 -0.02 -0.08 0.20 0.05 -0.12 0.08 0.09 12 1 -0.29 -0.02 -0.53 -0.08 -0.08 0.01 -0.01 -0.33 0.04 13 1 0.05 0.02 0.07 -0.18 0.07 0.16 0.17 0.17 -0.06 14 1 -0.08 -0.08 -0.26 0.11 0.17 -0.05 -0.07 0.09 0.14 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.05 0.02 -0.04 0.03 -0.02 0.01 0.01 0.01 -0.01 18 1 0.02 0.07 0.02 -0.15 0.41 0.02 -0.14 0.10 0.08 19 1 -0.12 0.07 -0.28 -0.03 0.19 0.08 -0.13 -0.01 0.12 16 17 18 A A A Frequencies -- 709.6655 722.3347 750.9434 Red. masses -- 2.2281 1.2230 1.0967 Frc consts -- 0.6611 0.3760 0.3644 IR Inten -- 2.0348 25.4096 6.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 -0.02 0.01 0.00 0.02 0.01 -0.01 0.01 3 6 0.09 -0.02 0.21 -0.04 0.01 -0.06 0.02 0.00 0.03 4 6 -0.10 -0.01 -0.18 0.04 0.01 0.08 -0.02 0.00 -0.03 5 6 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 0.00 0.01 6 6 -0.02 0.00 -0.05 0.02 0.00 0.02 0.01 0.00 0.01 7 1 -0.32 0.10 -0.40 -0.25 0.17 -0.40 0.16 -0.10 0.25 8 1 -0.01 0.01 -0.05 -0.09 -0.01 -0.16 -0.05 0.00 -0.10 9 1 -0.26 -0.01 -0.56 -0.04 0.00 -0.06 -0.04 -0.01 -0.08 10 6 -0.02 0.01 -0.07 0.00 -0.03 -0.04 0.00 0.02 0.02 11 6 0.01 0.02 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.05 12 1 0.13 0.00 0.29 -0.13 0.00 -0.28 -0.05 0.00 -0.11 13 1 -0.09 0.01 -0.17 -0.07 -0.01 -0.16 -0.05 0.00 -0.11 14 1 0.00 0.05 0.14 0.15 0.04 0.19 0.35 0.12 0.53 15 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 18 1 0.06 -0.05 0.06 -0.21 -0.04 -0.25 -0.34 -0.10 -0.43 19 1 0.14 -0.03 0.21 0.26 -0.09 0.56 -0.15 0.05 -0.31 19 20 21 A A A Frequencies -- 813.7908 823.0523 849.3886 Red. masses -- 1.2815 5.3766 3.0393 Frc consts -- 0.5000 2.1459 1.2919 IR Inten -- 44.6717 4.3542 60.2960 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.22 0.21 0.13 0.03 -0.03 -0.01 2 6 0.03 0.01 0.05 -0.09 -0.19 0.06 0.05 -0.10 -0.03 3 6 -0.03 0.00 -0.06 0.09 -0.04 -0.07 -0.06 -0.09 0.02 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.02 0.11 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.00 0.09 0.08 -0.04 6 6 0.01 -0.01 0.06 0.29 0.10 -0.13 0.05 0.01 -0.01 7 1 0.13 -0.06 0.19 0.33 0.18 -0.01 -0.11 0.20 -0.18 8 1 -0.21 0.00 -0.47 -0.33 0.11 0.01 0.06 0.04 -0.08 9 1 -0.12 0.01 -0.22 0.01 -0.21 -0.11 0.13 -0.11 -0.02 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.07 -0.06 0.02 11 6 0.02 0.01 0.02 -0.11 0.09 0.08 -0.06 0.07 -0.01 12 1 -0.13 0.01 -0.27 -0.12 -0.18 0.01 0.11 0.06 -0.14 13 1 -0.29 0.00 -0.52 0.21 -0.02 -0.28 0.03 -0.08 -0.12 14 1 -0.14 -0.02 -0.15 -0.08 0.06 -0.08 -0.51 0.06 -0.14 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.07 0.04 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.12 0.06 -0.03 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.06 -0.20 0.03 18 1 0.21 0.01 0.23 -0.08 0.26 0.15 -0.17 -0.15 -0.17 19 1 -0.07 0.00 -0.07 -0.01 0.06 -0.03 -0.53 0.06 -0.16 22 23 24 A A A Frequencies -- 882.7453 896.9345 945.0698 Red. masses -- 4.6526 1.5067 1.5361 Frc consts -- 2.1361 0.7142 0.8083 IR Inten -- 42.7886 4.8102 6.5571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 -0.03 0.00 -0.06 -0.04 0.02 -0.01 2 6 -0.07 0.17 0.03 -0.05 -0.02 -0.11 -0.03 0.10 0.03 3 6 0.03 0.10 -0.05 0.03 0.00 0.08 0.03 -0.02 0.02 4 6 -0.03 -0.11 -0.05 -0.03 0.00 -0.06 0.01 0.00 -0.01 5 6 -0.11 -0.14 0.07 0.03 -0.01 0.08 -0.03 -0.04 0.05 6 6 -0.03 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.00 7 1 -0.03 0.03 -0.17 -0.16 -0.05 -0.09 0.44 0.42 -0.05 8 1 -0.19 -0.09 -0.02 0.18 0.02 0.31 -0.02 -0.06 0.18 9 1 -0.15 0.19 0.16 0.31 -0.03 0.54 -0.08 0.09 -0.02 10 6 0.14 0.12 -0.06 -0.01 0.02 0.00 0.05 -0.11 -0.06 11 6 0.09 -0.16 -0.03 0.01 0.02 0.00 0.06 0.05 -0.06 12 1 -0.25 -0.11 0.08 -0.23 -0.01 -0.41 -0.10 -0.04 -0.12 13 1 -0.19 0.14 -0.14 -0.18 0.02 -0.34 0.00 0.03 0.11 14 1 0.17 -0.24 -0.32 -0.05 0.03 0.06 -0.25 0.11 0.19 15 16 -0.01 0.08 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.15 0.08 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 -0.09 -0.24 0.02 0.01 0.02 0.00 0.00 0.01 0.00 18 1 -0.05 -0.01 -0.16 0.07 -0.05 0.06 0.19 -0.38 0.02 19 1 0.26 0.09 -0.33 0.08 -0.01 -0.04 -0.41 0.03 0.19 25 26 27 A A A Frequencies -- 956.1375 962.4461 985.1646 Red. masses -- 1.5418 1.5152 1.6783 Frc consts -- 0.8304 0.8270 0.9597 IR Inten -- 3.0285 1.1747 3.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.02 0.08 -0.08 -0.09 -0.05 -0.09 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.06 0.02 0.00 0.06 0.06 0.00 0.11 7 1 0.25 0.29 -0.08 -0.08 -0.02 -0.05 0.02 -0.06 0.08 8 1 -0.10 -0.11 -0.02 -0.15 0.05 -0.34 0.30 0.02 0.57 9 1 0.04 0.08 0.24 0.19 -0.02 0.31 -0.18 -0.01 -0.38 10 6 0.03 -0.08 -0.04 0.00 0.01 0.01 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.06 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.22 0.06 0.19 0.23 -0.04 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.14 -0.29 -0.17 0.08 -0.26 -0.23 0.02 -0.43 14 1 0.33 -0.13 -0.19 -0.22 0.10 0.18 -0.04 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 18 1 -0.22 0.42 -0.03 0.10 -0.33 -0.05 0.01 -0.05 -0.02 19 1 -0.31 0.03 0.12 0.04 0.00 -0.02 0.07 -0.01 0.03 28 29 30 A A A Frequencies -- 1030.9981 1067.1310 1107.6589 Red. masses -- 1.3688 1.2920 1.7843 Frc consts -- 0.8573 0.8669 1.2898 IR Inten -- 119.8745 23.5093 3.8894 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 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 -0.01 0.05 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.56 0.07 -0.04 0.10 -0.06 -0.03 -0.02 8 1 0.00 0.02 -0.04 0.00 0.01 0.00 0.06 0.28 -0.03 9 1 0.07 -0.02 0.08 0.01 0.00 -0.01 0.54 -0.05 -0.28 10 6 -0.08 0.01 -0.09 -0.01 0.01 -0.02 0.00 0.02 0.01 11 6 -0.01 0.02 0.01 0.08 0.00 0.08 -0.01 -0.01 0.01 12 1 0.03 0.01 0.00 -0.03 -0.01 -0.02 0.50 -0.16 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 -0.33 0.01 14 1 0.02 0.03 0.05 -0.38 -0.10 -0.48 0.05 -0.02 -0.02 15 16 -0.02 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 16 8 0.06 0.02 -0.02 -0.06 -0.03 0.02 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.47 -0.17 -0.56 -0.02 0.05 0.00 19 1 0.32 -0.10 0.55 0.08 -0.01 0.07 0.05 0.00 -0.04 31 32 33 A A A Frequencies -- 1167.4599 1176.4063 1194.5282 Red. masses -- 1.3826 9.2016 1.0591 Frc consts -- 1.1103 7.5029 0.8904 IR Inten -- 16.1155 272.9152 2.2059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.02 0.00 0.02 0.01 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.03 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.02 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.01 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.09 0.17 0.03 0.03 -0.01 8 1 0.33 0.47 -0.16 0.18 0.27 -0.09 0.35 0.49 -0.17 9 1 -0.29 0.01 0.15 -0.13 0.01 0.08 -0.24 0.07 0.12 10 6 -0.01 -0.05 0.00 -0.01 -0.01 -0.04 0.01 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.06 -0.07 0.01 0.00 0.00 12 1 0.29 -0.12 -0.15 0.20 -0.07 -0.11 -0.27 0.04 0.14 13 1 -0.15 0.53 0.08 -0.06 0.20 0.03 0.16 -0.63 -0.09 14 1 0.16 -0.07 -0.09 0.23 -0.01 0.18 -0.03 0.00 0.00 15 16 -0.02 -0.02 0.00 0.26 0.21 -0.06 0.00 0.00 0.00 16 8 0.03 0.01 -0.01 -0.42 -0.17 0.14 0.00 0.00 0.00 17 8 0.01 0.02 0.00 -0.09 -0.25 -0.02 0.00 0.00 0.00 18 1 -0.03 0.05 -0.01 0.25 0.11 0.28 0.00 -0.04 -0.01 19 1 -0.18 0.00 0.07 -0.05 0.00 0.22 -0.02 0.00 0.00 34 35 36 A A A Frequencies -- 1272.1665 1304.1844 1320.9343 Red. masses -- 1.3196 1.1482 1.2002 Frc consts -- 1.2583 1.1507 1.2338 IR Inten -- 1.0572 27.1615 24.9130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.05 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.05 -0.02 4 6 0.06 0.07 -0.03 -0.03 -0.05 0.02 0.05 -0.03 -0.02 5 6 0.01 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.10 0.13 -0.01 0.31 0.51 -0.09 -0.11 -0.18 0.02 8 1 0.06 0.05 -0.03 0.13 0.15 -0.06 0.07 0.13 -0.03 9 1 0.61 -0.17 -0.31 0.06 -0.01 -0.03 -0.08 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.01 0.00 11 6 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 12 1 -0.56 0.09 0.29 0.12 0.00 -0.06 -0.21 0.04 0.11 13 1 -0.04 0.09 0.02 -0.03 0.16 0.02 -0.08 0.21 0.04 14 1 0.10 -0.04 -0.03 -0.16 0.04 0.10 -0.51 0.12 0.34 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 0.07 0.01 -0.02 0.11 0.01 -0.14 0.60 0.00 19 1 -0.05 -0.01 0.00 0.57 -0.14 -0.37 -0.11 0.04 0.08 37 38 39 A A A Frequencies -- 1361.2335 1382.0583 1451.6494 Red. masses -- 1.9514 1.9802 6.4799 Frc consts -- 2.1304 2.2286 8.0453 IR Inten -- 7.4547 17.3986 10.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 -0.02 0.19 0.01 2 6 0.09 -0.09 -0.05 0.06 -0.01 -0.03 0.19 -0.14 -0.10 3 6 -0.04 0.10 0.03 0.04 -0.09 -0.02 -0.13 0.33 0.07 4 6 0.07 0.07 -0.05 0.08 0.07 -0.04 -0.24 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.04 -0.02 -0.02 0.23 0.07 -0.12 6 6 -0.03 0.07 0.02 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.19 -0.04 0.05 0.03 0.00 8 1 -0.27 -0.38 0.13 -0.14 -0.11 0.07 -0.28 -0.25 0.14 9 1 -0.19 -0.01 0.09 -0.45 0.12 0.23 -0.09 -0.01 0.05 10 6 -0.05 -0.04 0.02 -0.08 -0.02 0.04 0.06 -0.01 -0.03 11 6 0.05 -0.08 -0.02 -0.06 0.05 0.04 0.05 0.00 -0.03 12 1 0.15 -0.09 -0.07 -0.48 0.08 0.25 -0.05 0.05 0.03 13 1 0.10 -0.43 -0.05 -0.09 0.12 0.05 -0.17 0.39 0.09 14 1 -0.27 0.02 0.20 0.28 -0.02 -0.17 -0.21 0.01 0.09 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 -0.07 0.44 -0.02 -0.01 -0.19 0.01 0.03 -0.11 -0.01 19 1 0.10 -0.07 -0.09 0.25 -0.10 -0.17 -0.21 0.09 0.10 40 41 42 A A A Frequencies -- 1558.2057 1640.9796 1651.7527 Red. masses -- 8.0450 9.6320 9.8438 Frc consts -- 11.5087 15.2818 15.8235 IR Inten -- 133.6711 96.4604 42.8279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.05 0.05 0.08 -0.03 0.33 0.24 -0.17 2 6 0.15 0.04 -0.07 -0.13 -0.02 0.06 -0.28 -0.15 0.14 3 6 -0.24 -0.27 0.10 0.39 0.12 -0.17 -0.33 -0.09 0.14 4 6 -0.27 0.41 0.10 -0.35 0.21 0.15 0.03 0.02 -0.01 5 6 0.14 -0.08 -0.07 -0.12 0.16 0.06 -0.23 0.22 0.12 6 6 -0.06 0.05 0.03 0.17 -0.22 -0.09 0.17 -0.32 -0.09 7 1 0.13 -0.17 0.13 -0.14 0.13 0.03 0.14 -0.10 -0.06 8 1 -0.07 -0.01 0.03 0.11 0.11 -0.05 0.17 -0.05 -0.09 9 1 -0.22 0.10 0.10 0.10 -0.07 -0.04 -0.11 -0.15 0.05 10 6 0.15 0.13 -0.11 -0.28 -0.12 0.13 0.27 0.10 -0.12 11 6 0.16 -0.25 -0.13 0.25 -0.23 -0.11 0.01 -0.01 -0.01 12 1 -0.25 0.02 0.11 -0.05 0.13 0.02 0.01 0.16 -0.01 13 1 -0.07 0.10 0.03 0.10 0.07 -0.06 0.15 -0.11 -0.08 14 1 0.08 -0.18 0.03 -0.09 -0.15 0.08 0.03 -0.01 0.00 15 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.05 0.06 0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.25 0.08 0.05 0.17 0.07 -0.09 0.01 0.00 -0.01 19 1 0.15 0.08 0.04 0.00 -0.16 -0.04 -0.01 0.14 0.04 43 44 45 A A A Frequencies -- 1731.1424 2706.4474 2714.1346 Red. masses -- 9.6233 1.0964 1.0943 Frc consts -- 16.9919 4.7316 4.7494 IR Inten -- 53.6783 37.0076 57.9401 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 -0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.23 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.50 0.38 0.53 8 1 -0.01 -0.27 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.05 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.06 -0.05 0.00 0.00 0.00 12 1 -0.10 -0.14 0.05 0.01 0.05 0.00 0.00 -0.01 0.00 13 1 -0.07 -0.25 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.01 -0.59 0.13 0.00 -0.02 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 -0.01 0.01 -0.58 -0.10 0.52 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.16 0.54 -0.01 46 47 48 A A A Frequencies -- 2744.4040 2747.3165 2757.1632 Red. masses -- 1.0704 1.0697 1.0708 Frc consts -- 4.7501 4.7571 4.7960 IR Inten -- 60.8743 45.3134 48.9614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.06 0.01 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 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.05 0.07 8 1 0.34 -0.30 -0.17 -0.48 0.43 0.24 -0.23 0.21 0.12 9 1 0.06 0.34 -0.03 -0.07 -0.36 0.03 0.14 0.73 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.11 0.70 -0.06 0.09 0.61 -0.05 0.01 0.09 -0.01 13 1 -0.31 -0.10 0.16 -0.05 -0.02 0.02 0.40 0.13 -0.21 14 1 0.00 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.20 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 0.04 0.01 -0.03 0.05 0.01 -0.04 0.12 0.03 -0.11 19 1 0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 49 50 51 A A A Frequencies -- 2758.7650 2766.2828 2779.0571 Red. masses -- 1.0555 1.0769 1.0540 Frc consts -- 4.7330 4.8553 4.7959 IR Inten -- 232.2943 195.6282 132.4895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 0.00 2 6 0.00 -0.02 0.00 0.01 0.02 0.00 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 -0.01 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.02 0.03 -0.01 0.00 0.00 7 1 0.02 -0.02 -0.02 0.07 -0.06 -0.07 -0.32 0.28 0.34 8 1 -0.15 0.13 0.07 0.24 -0.22 -0.12 0.06 -0.06 -0.03 9 1 0.05 0.26 -0.02 -0.05 -0.28 0.03 -0.03 -0.14 0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 12 1 0.00 0.03 0.00 0.05 0.30 -0.02 0.01 0.06 0.00 13 1 -0.04 -0.01 0.02 0.68 0.23 -0.34 0.07 0.02 -0.04 14 1 0.06 0.71 -0.18 0.01 0.14 -0.04 0.01 0.12 -0.03 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 -0.41 -0.11 0.38 -0.08 -0.02 0.07 -0.06 -0.02 0.06 19 1 0.02 0.07 0.00 0.03 0.15 0.00 -0.18 -0.78 -0.01 ------------------- - 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 -- 895.719032613.463933045.90136 X 0.99981 -0.00205 -0.01933 Y 0.00214 0.99999 0.00461 Z 0.01932 -0.00465 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09670 0.03314 0.02844 Rotational constants (GHZ): 2.01485 0.69056 0.59251 1 imaginary frequencies ignored. Zero-point vibrational energy 346243.0 (Joules/Mol) 82.75407 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.96 141.53 160.13 225.50 307.49 (Kelvin) 348.56 420.80 432.67 505.46 605.36 632.33 648.87 707.38 804.33 1021.05 1039.28 1080.44 1170.86 1184.19 1222.08 1270.07 1290.49 1359.74 1375.67 1384.74 1417.43 1483.37 1535.36 1593.67 1679.71 1692.58 1718.66 1830.36 1876.43 1900.53 1958.51 1988.47 2088.60 2241.91 2361.00 2376.50 2490.72 3893.97 3905.03 3948.58 3952.77 3966.94 3969.24 3980.06 3998.44 Zero-point correction= 0.131877 (Hartree/Particle) Thermal correction to Energy= 0.142083 Thermal correction to Enthalpy= 0.143027 Thermal correction to Gibbs Free Energy= 0.095851 Sum of electronic and zero-point Energies= 0.128349 Sum of electronic and thermal Energies= 0.138555 Sum of electronic and thermal Enthalpies= 0.139499 Sum of electronic and thermal Free Energies= 0.092323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.158 38.199 99.290 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.345 Vibrational 87.381 32.237 27.679 Vibration 1 0.598 1.969 4.188 Vibration 2 0.604 1.950 3.486 Vibration 3 0.607 1.940 3.246 Vibration 4 0.620 1.895 2.589 Vibration 5 0.644 1.820 2.012 Vibration 6 0.658 1.776 1.786 Vibration 7 0.688 1.688 1.460 Vibration 8 0.693 1.672 1.413 Vibration 9 0.728 1.573 1.160 Vibration 10 0.783 1.425 0.889 Vibration 11 0.800 1.384 0.828 Vibration 12 0.810 1.359 0.793 Vibration 13 0.847 1.269 0.679 Vibration 14 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.815612D-44 -44.088517 -101.517561 Total V=0 0.372021D+17 16.570567 38.155141 Vib (Bot) 0.996714D-58 -58.001429 -133.553226 Vib (Bot) 1 0.299911D+01 0.476993 1.098316 Vib (Bot) 2 0.208691D+01 0.319504 0.735684 Vib (Bot) 3 0.183968D+01 0.264742 0.609590 Vib (Bot) 4 0.129119D+01 0.110992 0.255568 Vib (Bot) 5 0.927966D+00 -0.032468 -0.074760 Vib (Bot) 6 0.808541D+00 -0.092298 -0.212524 Vib (Bot) 7 0.652962D+00 -0.185112 -0.426236 Vib (Bot) 8 0.632138D+00 -0.199188 -0.458648 Vib (Bot) 9 0.524719D+00 -0.280073 -0.644892 Vib (Bot) 10 0.417088D+00 -0.379772 -0.874458 Vib (Bot) 11 0.393505D+00 -0.405049 -0.932661 Vib (Bot) 12 0.379947D+00 -0.420277 -0.967725 Vib (Bot) 13 0.336752D+00 -0.472690 -1.088410 Vib (Bot) 14 0.278278D+00 -0.555521 -1.279134 Vib (V=0) 0.454626D+03 2.657655 6.119476 Vib (V=0) 1 0.354050D+01 0.549065 1.264269 Vib (V=0) 2 0.264597D+01 0.422585 0.973038 Vib (V=0) 3 0.240641D+01 0.381370 0.878137 Vib (V=0) 4 0.188462D+01 0.275225 0.633728 Vib (V=0) 5 0.155410D+01 0.191478 0.440895 Vib (V=0) 6 0.145065D+01 0.161563 0.372013 Vib (V=0) 7 0.132241D+01 0.121366 0.279457 Vib (V=0) 8 0.130598D+01 0.115935 0.266951 Vib (V=0) 9 0.122480D+01 0.088064 0.202775 Vib (V=0) 10 0.115112D+01 0.061122 0.140739 Vib (V=0) 11 0.113628D+01 0.055484 0.127756 Vib (V=0) 12 0.112798D+01 0.052302 0.120429 Vib (V=0) 13 0.110283D+01 0.042508 0.097878 Vib (V=0) 14 0.107222D+01 0.030285 0.069734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.955869D+06 5.980398 13.770376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008837 0.000001164 -0.000011368 2 6 -0.000001940 -0.000004814 -0.000004154 3 6 0.000022248 -0.000079454 -0.000006652 4 6 -0.000039984 0.000072477 0.000013083 5 6 -0.000025324 -0.000027157 0.000002400 6 6 0.000019120 0.000011339 -0.000007977 7 1 0.000012912 0.000009688 -0.000007761 8 1 -0.000006846 0.000002384 0.000007778 9 1 0.000007542 0.000012781 0.000001661 10 6 0.002270668 0.001955779 0.003550128 11 6 0.000420448 -0.000162489 0.000558252 12 1 0.000012239 -0.000006940 0.000001727 13 1 -0.000007482 -0.000003437 -0.000000490 14 1 0.000001865 0.000008482 0.000003956 15 16 -0.002273328 -0.001984379 -0.003548509 16 8 -0.000018727 0.000008334 0.000017749 17 8 -0.000404229 0.000192879 -0.000560439 18 1 0.000003810 -0.000007194 -0.000000955 19 1 -0.000001828 0.000000557 -0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550128 RMS 0.000881880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004480491 RMS 0.000495819 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 --- 0.00571 0.00738 0.00883 0.01108 0.01699 Eigenvalues --- 0.01944 0.02212 0.02296 0.02483 0.02693 Eigenvalues --- 0.03031 0.03080 0.04005 0.04116 0.04790 Eigenvalues --- 0.06400 0.06938 0.08247 0.08793 0.10283 Eigenvalues --- 0.10724 0.10946 0.11151 0.11207 0.12401 Eigenvalues --- 0.14372 0.14828 0.15030 0.16470 0.20019 Eigenvalues --- 0.24715 0.26215 0.26266 0.26500 0.26925 Eigenvalues --- 0.27426 0.27663 0.27879 0.28058 0.35245 Eigenvalues --- 0.40564 0.41286 0.44462 0.45319 0.51758 Eigenvalues --- 0.63764 0.65720 0.68052 0.717261000.00000 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= 63.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032660 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 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 2.56054 0.00001 0.00000 -0.00001 -0.00001 2.56052 R2 2.73361 0.00001 0.00000 0.00000 0.00000 2.73362 R3 2.05990 0.00001 0.00000 0.00002 0.00002 2.05992 R4 2.76026 -0.00002 0.00000 -0.00002 -0.00002 2.76024 R5 2.05803 -0.00001 0.00000 -0.00004 -0.00004 2.05799 R6 2.75099 -0.00001 0.00000 0.00019 0.00019 2.75117 R7 2.59351 -0.00002 0.00000 -0.00006 -0.00006 2.59344 R8 2.75117 -0.00002 0.00000 -0.00004 -0.00004 2.75112 R9 2.60179 -0.00003 0.00000 0.00003 0.00003 2.60182 R10 2.56150 -0.00001 0.00000 -0.00004 -0.00004 2.56146 R11 2.06086 -0.00001 0.00000 -0.00002 -0.00002 2.06084 R12 2.05487 0.00001 0.00000 0.00002 0.00002 2.05489 R13 2.04667 0.00002 0.00000 0.00009 0.00009 2.04675 R14 4.54279 -0.00448 0.00000 0.00000 0.00000 4.54279 R15 2.04312 0.00000 0.00000 -0.00001 -0.00001 2.04311 R16 2.04941 0.00001 0.00000 0.00002 0.00002 2.04943 R17 3.77945 -0.00084 0.00000 0.00000 0.00000 3.77945 R18 2.04984 0.00001 0.00000 0.00002 0.00002 2.04986 R19 2.69614 -0.00002 0.00000 -0.00009 -0.00009 2.69605 R20 2.75582 0.00004 0.00000 0.00000 0.00000 2.75582 A1 2.10852 0.00001 0.00000 0.00001 0.00001 2.10852 A2 2.12040 0.00000 0.00000 0.00006 0.00006 2.12046 A3 2.05427 -0.00001 0.00000 -0.00007 -0.00007 2.05420 A4 2.12189 -0.00002 0.00000 0.00001 0.00001 2.12190 A5 2.11840 0.00002 0.00000 0.00006 0.00006 2.11846 A6 2.04271 0.00000 0.00000 -0.00007 -0.00007 2.04264 A7 2.05061 0.00001 0.00000 -0.00001 -0.00001 2.05060 A8 2.10274 0.00007 0.00000 0.00001 0.00001 2.10275 A9 2.12337 -0.00009 0.00000 0.00001 0.00001 2.12338 A10 2.06519 0.00001 0.00000 -0.00006 -0.00006 2.06513 A11 2.10644 -0.00019 0.00000 -0.00008 -0.00008 2.10636 A12 2.10272 0.00017 0.00000 0.00017 0.00017 2.10289 A13 2.12307 -0.00002 0.00000 0.00005 0.00005 2.12311 A14 2.04411 0.00000 0.00000 -0.00012 -0.00012 2.04399 A15 2.11594 0.00002 0.00000 0.00007 0.00007 2.11601 A16 2.09661 0.00001 0.00000 0.00000 0.00000 2.09662 A17 2.05990 -0.00001 0.00000 -0.00006 -0.00006 2.05984 A18 2.12667 0.00000 0.00000 0.00005 0.00005 2.12673 A19 2.15119 0.00000 0.00000 -0.00006 -0.00006 2.15113 A20 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 A21 1.95012 0.00000 0.00000 -0.00003 -0.00003 1.95009 A22 2.12636 0.00003 0.00000 0.00002 0.00002 2.12638 A23 1.69468 -0.00030 0.00000 0.00016 0.00016 1.69483 A24 2.15714 -0.00001 0.00000 -0.00008 -0.00008 2.15706 A25 1.70090 0.00026 0.00000 -0.00006 -0.00006 1.70084 A26 1.98164 -0.00001 0.00000 0.00005 0.00005 1.98170 A27 1.48824 -0.00002 0.00000 -0.00011 -0.00011 1.48812 A28 2.24901 0.00002 0.00000 0.00026 0.00026 2.24927 A29 2.14380 -0.00045 0.00000 -0.00007 -0.00007 2.14373 D1 -0.02079 -0.00002 0.00000 -0.00014 -0.00014 -0.02093 D2 -3.14122 -0.00004 0.00000 -0.00021 -0.00021 -3.14143 D3 3.12171 0.00001 0.00000 0.00005 0.00005 3.12176 D4 0.00128 -0.00001 0.00000 -0.00002 -0.00002 0.00126 D5 0.00451 0.00001 0.00000 -0.00014 -0.00014 0.00437 D6 -3.13529 0.00002 0.00000 -0.00009 -0.00009 -3.13538 D7 -3.13795 -0.00001 0.00000 -0.00032 -0.00032 -3.13827 D8 0.00544 -0.00001 0.00000 -0.00027 -0.00027 0.00517 D9 0.00995 -0.00001 0.00000 0.00028 0.00028 0.01023 D10 3.03158 -0.00007 0.00000 0.00035 0.00035 3.03193 D11 3.13125 0.00001 0.00000 0.00035 0.00035 3.13160 D12 -0.13029 -0.00005 0.00000 0.00042 0.00042 -0.12988 D13 0.01587 0.00004 0.00000 -0.00015 -0.00015 0.01572 D14 3.01564 0.00002 0.00000 0.00012 0.00012 3.01576 D15 -3.00426 0.00009 0.00000 -0.00022 -0.00022 -3.00448 D16 -0.00449 0.00007 0.00000 0.00005 0.00005 -0.00444 D17 2.77838 0.00003 0.00000 -0.00011 -0.00011 2.77827 D18 0.01234 0.00004 0.00000 0.00010 0.00010 0.01245 D19 -0.48826 -0.00003 0.00000 -0.00004 -0.00004 -0.48829 D20 3.02889 -0.00002 0.00000 0.00018 0.00018 3.02907 D21 -0.03239 -0.00005 0.00000 -0.00013 -0.00013 -0.03251 D22 3.12180 -0.00003 0.00000 -0.00015 -0.00015 3.12166 D23 -3.03247 0.00001 0.00000 -0.00037 -0.00037 -3.03284 D24 0.12172 0.00002 0.00000 -0.00039 -0.00039 0.12133 D25 -2.90610 0.00013 0.00000 0.00001 0.00001 -2.90609 D26 -1.10201 0.00025 0.00000 0.00004 0.00004 -1.10197 D27 0.45174 0.00002 0.00000 0.00000 0.00000 0.45174 D28 0.09062 0.00009 0.00000 0.00026 0.00026 0.09088 D29 1.89471 0.00021 0.00000 0.00029 0.00029 1.89500 D30 -2.83473 -0.00001 0.00000 0.00025 0.00025 -2.83448 D31 0.02251 0.00002 0.00000 0.00028 0.00028 0.02279 D32 -3.12094 0.00002 0.00000 0.00022 0.00022 -3.12072 D33 -3.13219 0.00000 0.00000 0.00030 0.00030 -3.13190 D34 0.00753 0.00000 0.00000 0.00024 0.00024 0.00778 D35 1.00635 0.00000 0.00000 0.00028 0.00028 1.00663 D36 -3.12090 0.00002 0.00000 0.00033 0.00033 -3.12057 D37 -1.14584 0.00001 0.00000 0.00037 0.00037 -1.14547 D38 1.78503 0.00003 0.00000 0.00041 0.00041 1.78544 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-4.723931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4466 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4607 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4558 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3724 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4559 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3768 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3555 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.083 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4039 -DE/DX = -0.0045 ! ! R15 R(10,19) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0 -DE/DX = -0.0008 ! ! R18 R(11,18) 1.0847 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4267 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4583 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8091 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4899 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7009 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5755 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3752 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4911 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4781 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6603 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3264 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.6903 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.4767 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6427 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.119 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2342 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1271 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0234 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8494 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.2542 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.9264 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.7337 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.8312 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.0978 -DE/DX = -0.0003 ! ! A24 A(4,11,18) 123.5949 -DE/DX = 0.0 ! ! A25 A(14,11,17) 97.4547 -DE/DX = 0.0003 ! ! A26 A(14,11,18) 113.5398 -DE/DX = 0.0 ! ! A27 A(17,11,18) 85.2697 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.8589 -DE/DX = 0.0 ! ! A29 A(11,17,15) 122.8304 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -1.191 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9784 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8608 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0733 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2585 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6387 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3114 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5699 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.697 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.4077 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.4653 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 0.9093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.7834 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1313 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) -0.2573 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 159.1894 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 0.7071 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.975 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 173.5427 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.8558 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.8661 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -173.7478 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.974 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.5071 -DE/DX = 0.0001 ! ! D26 D(3,4,11,17) -63.1403 -DE/DX = 0.0002 ! ! D27 D(3,4,11,18) 25.8826 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.192 -DE/DX = 0.0001 ! ! D29 D(5,4,11,17) 108.5589 -DE/DX = 0.0002 ! ! D30 D(5,4,11,18) -162.4183 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.2898 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.817 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4615 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4317 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 57.6597 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -178.8144 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) -65.652 -DE/DX = 0.0 ! ! 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 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 11:44:07 2018.